[{"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.357000", "EXACTMASS": "535.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49NO7/c1-17(7-10-26(35)36)20-8-9-21-27-22(12-14-30(20,21)3)29(2)13-11-19(15-18(29)16-24(27)32)31-23(28(37)38)5-4-6-25(33)34/h17-24,27,31-32H,4-16H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341668", "EXTRACTSCAN": "1", "SCANS": "1", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1", "FORMULA": "C30H49NO7", "INCHIAUX": "WQHSFXIKEKTHRC-SUGVACOVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-029i-2920050000-bdfcf3c6ecd3e26e991c"}, "peaks": [[55.054989, 5476.674805], [57.591412, 3318.599609], [57.59391, 10430.120117], [59.595139, 23524.632812], [67.054909, 16633.738281], [68.789146, 3045.601318], [69.070396, 5923.952637], [70.154907, 2438.118896], [72.918373, 2464.072266], [74.728783, 3102.53125], [79.054817, 6946.83252], [81.07048, 36238.105469], [82.836082, 2861.211182], [83.085991, 12452.378906], [85.065033, 3177.202393], [91.05455, 10257.824219], [92.549957, 18704.382812], [93.070297, 25468.292969], [95.086014, 39876.585938], [95.533859, 3054.943848], [97.101624, 3294.531494], [98.060341, 70036.421875], [98.064941, 1882.210083], [98.066689, 3217.428223], [99.044182, 9212.367188], [101.06012, 8652.896484], [105.070312, 34430.65625], [107.085716, 49019.425781], [109.101273, 39129.160156], [110.757736, 3174.817139], [112.504807, 2812.880371], [116.070763, 58162.425781], [117.069733, 4247.840332], [117.531326, 3246.03833], [119.085701, 43563.429688], [120.080727, 7900.844727], [121.101288, 42513.015625], [123.080833, 5258.774902], [123.116791, 9441.995117], [127.074928, 2937.407715], [131.085358, 12416.923828], [133.101135, 49378.515625], [135.079971, 3418.967285], [135.116623, 51281.492188], [137.096283, 3867.337646], [143.085449, 4498.873047], [144.065308, 88857.375], [144.076279, 6068.578125], [145.10083, 21476.648438], [147.116547, 62941.457031], [149.096573, 6863.237305], [149.132278, 46455.335938], [151.910477, 3496.682129], [153.090759, 4376.623535], [157.100372, 4444.944824], [159.116394, 30661.732422], [161.096512, 3546.630615], [161.132294, 52546.417969], [162.061646, 4566.453613], [162.075836, 215048.078125], [162.089935, 6564.730957], [163.057617, 3156.644775], [163.111099, 6369.803223], [163.147842, 26703.298828], [167.107086, 8544.853516], [169.100784, 8549.056641], [171.11647, 6272.38916], [173.132721, 17400.871094], [174.141296, 3332.031982], [175.112076, 7346.807617], [175.147949, 26644.412109], [177.127594, 8411.694336], [177.163773, 7553.025391], [181.121857, 10418.738281], [185.132187, 11405.785156], [187.148041, 17042.292969], [189.127289, 4833.387207], [189.163834, 11260.826172], [193.12236, 13302.225586], [195.13768, 19082.265625], [199.148483, 6233.453125], [201.163681, 29187.408203], [203.143097, 6944.881836], [203.17984, 8556.09375], [207.137848, 7004.805664], [209.153137, 3844.77832], [211.148651, 18493.212891], [213.164413, 4908.998047], [215.179047, 32913.476562], [217.160339, 4259.341309], [217.195557, 7655.141602], [221.152603, 22090.335938], [225.163696, 10033.03418], [227.17804, 4395.021973], [229.158432, 8234.245117], [229.196121, 11370.856445], [229.244034, 3982.189209], [235.169327, 11949.428711], [243.17334, 5830.966309], [243.210312, 5561.040039], [247.168915, 31320.279297], [249.184326, 8429.115234], [257.2258, 5565.563965], [261.184784, 19444.560547], [275.199127, 23741.861328], [289.215027, 3926.233398], [301.215576, 5032.052734], [311.272003, 8686.305664], [321.257446, 12048.633789], [339.267883, 8798.618164], [357.27829, 82700.398438], [472.34375, 5299.166504], [518.268127, 7841.741211], [518.346924, 201352.984375], [518.462891, 4976.523926], [536.291199, 13302.863281], [536.356995, 453530.8125]], "ms2_explained_intensity": 0.7695}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.358000", "EXACTMASS": "535.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49NO7/c1-17(7-10-26(35)36)20-8-9-21-27-22(12-14-30(20,21)3)29(2)13-11-19(15-18(29)16-24(27)32)31-23(28(37)38)5-4-6-25(33)34/h17-24,27,31-32H,4-16H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341669", "EXTRACTSCAN": "2", "SCANS": "2", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "2", "FORMULA": "C30H49NO7", "INCHIAUX": "WQHSFXIKEKTHRC-SUGVACOVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01p9-2921020000-26431f1018b5e64d4ca8"}, "peaks": [[54.164429, 3004.197021], [55.0186, 4398.398926], [55.054981, 8301.34668], [59.59515, 25805.8125], [63.72121, 2975.710449], [67.054893, 15046.209961], [69.070374, 4544.740234], [70.065697, 4476.044434], [72.739853, 2739.249756], [77.216728, 2811.043213], [79.054741, 14054.422852], [81.070473, 44299.070312], [83.086128, 16408.833984], [85.065102, 8786.569336], [91.054703, 14476.387695], [92.548798, 7953.355469], [92.554939, 4666.265137], [93.070297, 40822.910156], [94.935081, 3473.401855], [95.085983, 62123.335938], [97.064568, 3500.214355], [98.060463, 145798.75], [98.066833, 7699.25], [99.044258, 10887.763672], [101.060013, 10027.063477], [105.070137, 42234.769531], [107.085777, 59226.847656], [109.065079, 3489.439453], [109.101463, 60143.316406], [109.330841, 3349.458984], [111.079773, 4549.245605], [116.070747, 101910.03125], [117.070061, 3546.293701], [119.085587, 56143.652344], [120.35965, 3169.620605], [121.101311, 66324.914062], [121.946938, 3223.42334], [123.080498, 5618.644531], [123.116913, 12757.583008], [127.075279, 4701.138672], [130.065231, 4804.64502], [131.085495, 12670.164062], [133.101059, 59635.503906], [135.07988, 3535.516602], [135.11676, 64843.832031], [143.085129, 7492.45166], [144.053864, 6772.803223], [144.06546, 163207.28125], [144.074402, 2190.868164], [145.101044, 25483.087891], [147.079819, 3569.211182], [147.11673, 87606.703125], [149.096527, 4497.339355], [149.132385, 58029.347656], [155.084854, 5962.866211], [157.100845, 9269.15918], [159.116867, 32173.277344], [161.095901, 4756.19873], [161.132233, 73557.515625], [162.019226, 13690.855469], [162.075882, 420486.875], [163.111069, 7555.422852], [163.147812, 35529.800781], [165.127533, 3443.497803], [167.106613, 8196.426758], [169.100739, 13107.166992], [171.11705, 4739.867676], [173.097229, 3337.260986], [173.132202, 17404.482422], [175.111694, 9901.154297], [175.148178, 35019.957031], [177.126846, 8992.128906], [177.163437, 6104.228027], [179.10762, 3617.832764], [181.122314, 8706.242188], [183.117126, 6171.304199], [185.132309, 17500.546875], [187.147873, 24074.697266], [189.127365, 7974.431641], [189.164032, 16197.919922], [193.12175, 22129.201172], [195.138016, 17005.802734], [196.125504, 5379.698242], [197.132233, 6854.547852], [199.147263, 7624.62207], [201.163422, 36751.757812], [203.142883, 9626.371094], [203.178329, 8147.28418], [207.137589, 18737.373047], [209.152969, 7094.928711], [209.744064, 3318.585205], [210.139069, 5962.250488], [211.147675, 27588.720703], [213.162918, 6425.501953], [215.143387, 5064.757324], [215.178833, 46235.179688], [217.157364, 4489.438477], [217.194641, 14395.037109], [219.137344, 4301.464844], [221.153534, 29243.527344], [223.168839, 5975.69043], [225.162796, 16748.861328], [227.178925, 3598.176514], [229.158783, 10771.729492], [229.194794, 14123.901367], [233.153229, 6912.537598], [234.984528, 3445.656738], [235.168991, 12621.373047], [243.173096, 7376.902344], [243.211121, 8655.40918], [247.168488, 37706.660156], [249.185196, 9821.015625], [257.226837, 4122.592285], [261.184509, 39392.097656], [275.200409, 25609.533203], [301.215973, 4480.61084], [311.27301, 17077.494141], [321.258423, 12216.741211], [339.267426, 25706.0625], [357.232544, 6603.230957], [357.277893, 152089.765625], [473.696808, 3835.415771], [497.183685, 4720.55957], [518.345032, 26625.820312], [536.356934, 477655.28125]], "ms2_explained_intensity": 0.8305}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "542.384000", "EXACTMASS": "541.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O", "INCHI": "InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341670", "EXTRACTSCAN": "3", "SCANS": "3", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "3", "FORMULA": "C33H51NO5", "INCHIAUX": "OWMJODYWBMFCFH-RBQSQIGPSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring2][O]", "SPLASH": "splash10-0udl-1910030000-4fd6cae90e8ffac2a0a6"}, "peaks": [[55.054939, 259864.109375], [60.261349, 180716.515625], [60.264648, 1800649.125], [65.039307, 84794.421875], [67.05201, 65657.242188], [67.054962, 789808.625], [69.070747, 306656.25], [79.054848, 635138.4375], [81.070427, 1848970.5], [83.049606, 81963.484375], [83.086159, 603820.3125], [85.065086, 214684.796875], [91.049026, 128857.28125], [91.054703, 2847982.5], [92.553726, 432501.0], [93.070297, 1547731.75], [95.049629, 759250.8125], [95.085899, 2411870.0], [96.696091, 55906.886719], [97.065041, 79672.132812], [97.101158, 80004.171875], [99.044167, 303784.21875], [99.080566, 83888.890625], [101.059929, 376542.0], [101.065567, 56197.542969], [105.070137, 1792673.5], [107.085762, 2273360.25], [109.064812, 142905.109375], [109.101402, 2685419.25], [109.10894, 128054.617188], [111.080063, 58031.59375], [111.117439, 61325.070312], [117.070129, 143664.25], [119.049232, 3328332.75], [119.08564, 2423567.0], [121.064743, 99843.9375], [121.101196, 2137925.75], [121.107651, 50210.390625], [121.110023, 75772.601562], [123.080544, 452334.75], [123.11689, 433721.25], [127.074928, 220054.515625], [131.085236, 684769.0625], [133.06514, 74760.96875], [133.101044, 2513333.5], [133.111069, 128000.25], [135.080536, 154918.203125], [135.116653, 2332731.75], [136.051697, 618691.125], [137.059555, 422768.78125], [137.096313, 121030.617188], [137.132278, 124261.367188], [141.090897, 60936.878906], [143.085373, 294329.71875], [144.092361, 78026.71875], [145.100983, 1094544.625], [147.080292, 76176.789062], [147.116562, 3256107.25], [147.128433, 139080.546875], [149.096115, 333478.28125], [149.132202, 1712951.25], [151.049576, 278368.625], [151.055511, 123172.125], [151.075134, 36557824.0], [151.100082, 225210.890625], [151.108658, 145589.78125], [153.090546, 221700.390625], [155.085541, 123400.59375], [157.101013, 277749.0625], [159.116791, 1270259.25], [160.124634, 77665.140625], [161.095932, 156266.4375], [161.118622, 112459.28125], [161.132172, 2183526.5], [163.11145, 241754.1875], [163.147751, 1057089.0], [165.091568, 131430.765625], [167.106598, 210135.0625], [168.086792, 85666.992188], [168.101654, 5251617.5], [168.116379, 155113.953125], [169.100876, 417348.25], [171.116043, 319388.53125], [173.097031, 78491.703125], [173.132126, 800395.6875], [175.111649, 350026.1875], [175.147598, 937648.625], [177.127213, 408090.84375], [177.163528, 245183.828125], [179.106323, 157786.578125], [181.122086, 298762.25], [183.116821, 382497.8125], [185.13208, 521387.0625], [187.112015, 132154.09375], [187.147766, 899097.4375], [189.127106, 234523.625], [189.16362, 550118.875], [191.1064, 104883.28125], [193.122009, 656844.4375], [195.137894, 499150.75], [196.125397, 81805.492188], [197.131912, 292765.78125], [199.14801, 244695.0], [201.128372, 71761.414062], [201.163345, 1213583.625], [203.14299, 235377.6875], [203.179306, 325118.375], [205.158676, 94585.6875], [207.137985, 486454.625], [209.134033, 60672.898438], [209.153137, 123884.085938], [211.147675, 1066030.125], [213.1633, 188774.21875], [215.143784, 104631.007812], [215.179047, 1284518.375], [215.199692, 89318.929688], [217.158096, 132403.125], [217.194672, 292086.9375], [221.153259, 606476.625], [223.169281, 131286.109375], [225.163467, 597701.75], [227.178635, 69025.765625], [229.159363, 454537.09375], [229.194946, 481973.75], [233.153076, 233680.859375], [235.168762, 560333.5625], [239.178452, 145088.75], [243.173981, 214604.09375], [243.210022, 355328.8125], [247.168579, 1267897.625], [249.184143, 333544.375], [251.178879, 74932.898438], [257.189941, 137663.796875], [257.226349, 133975.296875], [261.184265, 1358707.75], [275.199158, 581001.0625], [289.21524, 142657.453125], [292.65918, 60295.144531], [297.222839, 67526.382812], [301.215576, 89360.007812], [311.272766, 314031.78125], [321.257019, 449314.0625], [339.267487, 479032.15625], [357.233124, 133298.625], [357.278015, 2923964.25], [404.317047, 76003.59375], [542.383057, 32827296.0], [543.388, 450706.4375]], "ms2_explained_intensity": 0.7525}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "542.384000", "EXACTMASS": "541.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O", "INCHI": "InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341671", "EXTRACTSCAN": "4", "SCANS": "4", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "4", "FORMULA": "C33H51NO5", "INCHIAUX": "OWMJODYWBMFCFH-RBQSQIGPSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring2][O]", "SPLASH": "splash10-0udl-1900030000-e49790984f1bebc23b3b"}, "peaks": [[51.228439, 2712.980469], [55.054932, 6691.198242], [60.261341, 6238.316406], [60.264648, 34698.242188], [63.39246, 2435.668945], [67.054993, 15972.8125], [79.054657, 11308.345703], [81.070473, 45965.601562], [83.086067, 15272.405273], [85.064949, 5083.890625], [88.682541, 2895.477539], [90.576103, 2716.458984], [91.054703, 63340.742188], [92.550842, 16792.466797], [93.070343, 37166.289062], [95.04969, 16153.950195], [95.086037, 54330.945312], [97.101723, 2957.879883], [99.043861, 7289.510742], [101.059807, 5279.89502], [101.883873, 2953.671631], [105.070183, 33523.277344], [107.079063, 5370.543457], [107.085831, 57268.917969], [109.09446, 3951.493652], [109.101433, 59282.644531], [117.069817, 4916.303223], [119.049263, 69348.710938], [119.077629, 5506.602051], [119.085609, 59200.257812], [121.064697, 4959.003906], [121.101227, 49343.6875], [123.080399, 12475.572266], [123.116798, 6975.407715], [124.075218, 4949.798828], [127.075577, 5235.61377], [131.085419, 16719.300781], [133.101151, 54339.257812], [135.116821, 46296.113281], [136.05162, 13305.625], [137.059738, 11544.254883], [137.096191, 3554.338623], [137.13179, 4600.657227], [143.085556, 5039.830078], [145.101028, 33876.820312], [147.116745, 69167.820312], [149.09552, 6086.07959], [149.132568, 37987.027344], [151.075226, 731909.9375], [157.100937, 8144.601074], [159.11676, 34449.261719], [161.095901, 4550.82959], [161.132248, 44602.355469], [163.147827, 22860.914062], [166.085846, 4091.067139], [167.106964, 4742.862793], [168.088318, 6440.097168], [168.101715, 71146.429688], [169.100967, 10480.96582], [171.11647, 9905.416992], [173.132172, 15945.675781], [175.111496, 6508.196777], [175.147415, 22295.25], [177.127502, 9386.362305], [177.163116, 3659.169189], [181.121979, 7013.426758], [183.117172, 7552.931152], [185.131699, 11932.022461], [187.14743, 17461.998047], [189.127731, 6571.797363], [189.163666, 11012.978516], [193.12207, 14085.454102], [195.137573, 11459.228516], [196.124054, 3441.369141], [199.147644, 6582.5625], [201.163528, 19431.947266], [203.143204, 3603.431396], [207.137222, 6067.244629], [211.147369, 15201.22168], [215.17894, 28331.115234], [221.153702, 6675.708496], [225.163956, 11116.3125], [229.158752, 9813.288086], [229.195007, 6260.472656], [235.169373, 6993.449219], [243.212387, 4093.704346], [247.168686, 22200.347656], [249.185333, 3796.143555], [261.184662, 19424.869141], [275.19986, 11226.111328], [302.523987, 4307.5], [321.258728, 5257.036621], [357.27771, 31913.865234], [374.303772, 6961.325684], [501.871124, 3759.358643], [524.372925, 64882.863281], [527.42865, 3624.681641], [542.383545, 633716.625], [543.391968, 3496.193848]], "ms2_explained_intensity": 0.7521}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.358000", "EXACTMASS": "568.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341672", "EXTRACTSCAN": "5", "SCANS": "5", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "5", "FORMULA": "C33H48N2O6", "INCHIAUX": "KVTSSQCTGSMWIX-VJOHIYOQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-00di-0910100000-c86cc376ea1e1be7874b"}, "peaks": [[52.923779, 40559.503906], [53.039452, 50296.417969], [54.92503, 229056.484375], [55.055069, 110971.164062], [65.039513, 67503.179688], [67.055008, 373306.15625], [69.070396, 118132.0], [70.843422, 47758.390625], [71.122803, 38222.546875], [73.603958, 40618.683594], [79.054764, 247065.015625], [81.070427, 876564.125], [83.04995, 56899.089844], [83.086227, 325988.40625], [85.065361, 143275.5625], [91.054497, 316488.0], [92.049767, 295408.125], [92.550468, 321962.40625], [93.070343, 634182.3125], [94.065331, 149336.984375], [95.08596, 1110403.875], [97.10141, 82465.671875], [99.044449, 118721.46875], [101.059822, 177295.921875], [105.070168, 792141.25], [107.085831, 1125240.5], [107.092033, 29911.720703], [108.758492, 46770.125], [109.064667, 113557.445312], [109.101387, 1220100.75], [110.060272, 152818.65625], [117.070328, 117790.09375], [119.077713, 78381.390625], [119.08567, 1120118.5], [120.044487, 25252528.0], [120.062073, 157387.765625], [121.101334, 1030252.5], [123.080322, 159154.84375], [123.116531, 224749.203125], [127.075203, 102378.367188], [131.085434, 278664.25], [133.101044, 1193382.875], [135.080231, 115959.835938], [135.116745, 1202796.75], [135.125275, 24990.947266], [135.127289, 46970.601562], [137.095322, 70062.375], [137.132217, 85066.09375], [138.054565, 137486.59375], [139.075058, 81389.851562], [143.085373, 153357.421875], [145.101044, 606470.4375], [147.116684, 1718684.25], [149.070633, 416046.25], [149.096069, 122843.617188], [149.132385, 890171.1875], [151.086685, 61296.429688], [151.111359, 68704.867188], [153.090775, 133120.78125], [157.100845, 153163.375], [159.11676, 578179.25], [161.094986, 50511.683594], [161.132248, 1220481.0], [163.111572, 127597.359375], [163.147842, 576579.5], [165.090408, 77332.40625], [167.106003, 116484.359375], [169.101059, 177727.875], [171.116333, 130192.921875], [173.095856, 71823.203125], [173.131973, 286329.21875], [175.111328, 190556.484375], [175.147751, 582224.5625], [176.071106, 88724.867188], [177.127121, 180601.328125], [177.163834, 100478.03125], [179.106873, 95602.421875], [181.12207, 144013.78125], [183.116699, 149459.40625], [185.132126, 241795.625], [187.147995, 473721.75], [189.127258, 70334.382812], [189.16391, 296357.875], [191.142654, 100592.609375], [193.121841, 349211.0625], [195.076233, 6317905.0], [195.13736, 207686.609375], [196.124893, 58599.152344], [197.132675, 120847.3125], [199.147964, 203675.109375], [201.163437, 653251.375], [203.143112, 108810.679688], [203.179199, 260964.0], [207.137665, 256812.28125], [209.153259, 144999.546875], [210.139908, 95341.429688], [211.147293, 446081.21875], [213.163208, 176250.984375], [215.14476, 89459.828125], [215.179123, 796463.25], [217.158203, 63096.253906], [217.195129, 168131.515625], [221.153717, 377177.1875], [223.169617, 68231.875], [225.163467, 301742.8125], [227.179413, 99151.234375], [229.159424, 227608.203125], [229.194748, 313267.8125], [233.092697, 69526.429688], [233.153534, 117223.226562], [235.169022, 272025.28125], [239.17952, 62260.890625], [243.173737, 152982.671875], [243.210327, 156148.40625], [247.168991, 664313.5], [249.184326, 237860.875], [255.210403, 67793.171875], [257.189056, 66172.257812], [257.226288, 82088.984375], [261.184326, 739140.4375], [275.200409, 346250.5625], [301.21582, 78733.085938], [311.272827, 330099.9375], [321.257721, 417940.09375], [339.267853, 252418.328125], [357.232758, 89661.3125], [357.278107, 2657902.0], [425.716187, 52017.105469], [458.305847, 125788.773438], [476.250977, 63832.417969], [476.31546, 1006676.9375], [494.325745, 4682930.5], [494.386627, 49521.777344], [494.401886, 105833.789062], [495.327942, 70464.492188], [551.343506, 66304.148438], [569.354736, 135562.59375]], "ms2_explained_intensity": 0.9723}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.358000", "EXACTMASS": "568.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341673", "EXTRACTSCAN": "6", "SCANS": "6", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "6", "FORMULA": "C33H48N2O6", "INCHIAUX": "KVTSSQCTGSMWIX-VJOHIYOQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-05di-1921400000-12d1eff0cb68432480b4"}, "peaks": [[50.92012, 14667.657227], [50.92263, 125692.671875], [52.921101, 26852.253906], [52.923809, 215604.390625], [53.03944, 10261.047852], [54.92498, 92426.96875], [55.055111, 56416.917969], [60.570808, 7721.334473], [62.678108, 7871.945801], [65.039413, 44618.195312], [67.054977, 141499.3125], [69.070457, 41301.289062], [70.185066, 8441.21875], [77.03952, 11710.373047], [79.050697, 9924.358398], [79.054878, 125479.265625], [81.070457, 352707.53125], [83.04969, 20567.291016], [83.08609, 101932.640625], [85.065308, 56580.765625], [91.054604, 109219.867188], [92.050011, 126184.414062], [92.551788, 45062.0625], [93.064377, 12581.973633], [93.070343, 354321.0], [93.074791, 5925.782227], [94.065407, 72251.9375], [95.049667, 13704.920898], [95.085953, 480857.6875], [95.092216, 19450.533203], [97.065201, 24077.484375], [97.101547, 28641.085938], [99.044487, 35875.96875], [101.059776, 59639.9375], [105.06311, 15655.05957], [105.070183, 340462.625], [107.07814, 12759.470703], [107.085762, 524702.375], [107.093063, 20780.095703], [109.065086, 37176.792969], [109.101379, 441521.0], [109.108917, 17035.941406], [110.060158, 83962.390625], [111.08075, 19456.771484], [111.117393, 11098.479492], [113.068199, 8708.230469], [115.075317, 11161.233398], [117.070259, 46821.851562], [119.077553, 12502.223633], [119.085617, 450120.53125], [119.09436, 18473.703125], [120.026932, 22915.349609], [120.044472, 3976703.75], [121.04837, 11400.266602], [121.06485, 19836.458984], [121.101227, 468799.3125], [122.059883, 18184.390625], [123.080467, 69155.179688], [123.116829, 110395.914062], [123.324806, 9832.34375], [125.096001, 21362.548828], [127.075432, 45151.035156], [129.070129, 19915.136719], [131.085419, 197615.328125], [132.080795, 46675.945312], [133.10112, 493734.375], [135.080856, 55601.65625], [135.116699, 555681.6875], [137.095978, 54898.566406], [137.132294, 20405.021484], [138.054794, 1089276.875], [139.07518, 14078.462891], [141.090576, 26502.105469], [143.085464, 93492.171875], [145.089432, 15260.458984], [145.100983, 298768.5], [146.108734, 14052.850586], [147.079987, 14272.026367], [147.107513, 6781.808105], [147.116638, 580633.375], [149.07103, 20309.525391], [149.095749, 67860.023438], [149.122726, 6707.55127], [149.132324, 418268.9375], [150.05481, 24755.914062], [151.111481, 32843.546875], [153.090515, 48836.972656], [155.085495, 35570.191406], [155.105347, 12243.771484], [157.101196, 122361.046875], [157.683365, 10823.124023], [158.060196, 18248.132812], [159.10318, 14080.609375], [159.116653, 425812.3125], [161.095856, 36180.019531], [161.118576, 21809.523438], [161.132233, 547503.0], [163.111511, 72897.820312], [163.147934, 206569.875], [165.091324, 13378.488281], [165.127731, 17469.919922], [167.106064, 74669.054688], [169.100937, 88863.132812], [171.116486, 116442.617188], [172.124146, 10955.301758], [173.09549, 24590.746094], [173.132263, 258615.140625], [173.146942, 14267.321289], [175.112061, 60674.898438], [175.147797, 290129.375], [176.070145, 128617.976562], [177.126953, 123485.742188], [177.162796, 56154.507812], [179.107117, 21368.285156], [181.121841, 83881.78125], [183.116577, 101874.078125], [185.131943, 163774.515625], [187.112015, 20163.878906], [187.147903, 222899.828125], [189.127014, 53652.824219], [189.163712, 147514.546875], [189.179382, 16865.900391], [191.142715, 40126.164062], [191.17897, 17571.193359], [193.122116, 90823.382812], [195.076187, 441776.625], [195.118744, 12481.475586], [195.137375, 163652.4375], [196.124451, 19277.962891], [197.131683, 77453.203125], [199.147873, 152308.359375], [201.128387, 10860.742188], [201.16333, 226219.328125], [203.143127, 75779.625], [203.179367, 80124.335938], [205.158401, 26261.480469], [207.137573, 97398.757812], [209.134003, 20032.257812], [209.1539, 59071.613281], [211.147949, 249692.453125], [213.163422, 182747.859375], [215.14325, 42880.148438], [215.179092, 344347.75], [217.158875, 36685.523438], [217.193512, 63523.433594], [219.139343, 20331.777344], [219.175003, 15663.636719], [221.153244, 134466.0625], [223.14946, 17834.638672], [223.16864, 24670.539062], [225.163315, 151152.28125], [227.142532, 18900.400391], [227.179123, 137564.46875], [229.158615, 162076.78125], [229.193924, 145199.8125], [231.174042, 32900.136719], [233.09166, 10387.117188], [233.153, 21094.083984], [235.169449, 71880.640625], [237.163849, 21870.630859], [239.179398, 138301.140625], [241.195068, 41488.09375], [241.73497, 10855.657227], [243.174042, 59360.757812], [243.210434, 82736.523438], [245.152374, 15108.104492], [245.191269, 27031.689453], [247.16893, 199180.921875], [249.184631, 88256.109375], [251.17926, 36271.714844], [253.194351, 28469.888672], [255.21022, 28037.394531], [257.188232, 59530.179688], [257.226868, 13678.880859], [261.184143, 139125.625], [263.199524, 78326.34375], [265.194519, 43950.304688], [267.211243, 18112.945312], [269.18927, 13064.165039], [273.18515, 13997.6875], [275.200012, 174952.421875], [279.211517, 52977.070312], [281.226837, 16351.688477], [283.204834, 16685.207031], [287.200989, 20588.251953], [289.216827, 22060.142578], [293.225311, 13405.609375], [295.241516, 24300.289062], [297.221283, 53467.09375], [297.257965, 26413.505859], [301.214966, 70018.984375], [311.272644, 35911.257812], [315.231476, 34832.203125], [321.217743, 12193.077148], [321.226074, 8116.773438], [321.256897, 498860.03125], [339.267578, 396611.8125], [357.278015, 1020341.75], [357.325073, 16066.265625], [357.956055, 11337.864258], [444.812744, 11266.296875], [450.334412, 35703.296875], [458.304504, 2433826.25], [459.308868, 20169.4375], [474.063934, 11367.657227], [476.315155, 4150141.25], [494.325745, 1783732.625], [495.327789, 14113.118164], [512.338074, 14994.865234], [551.349121, 43728.804688]], "ms2_explained_intensity": 0.9675}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "591.340000", "EXACTMASS": "568.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341674", "EXTRACTSCAN": "7", "SCANS": "7", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "7", "FORMULA": "C33H48N2O6", "INCHIAUX": "KVTSSQCTGSMWIX-VJOHIYOQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0006-1400090000-9c8ae151e3a33f83d0d2"}, "peaks": [[52.06171, 7834.954102], [52.967529, 8111.337891], [55.055161, 10536.299805], [59.74826, 7859.476074], [65.700607, 34078.019531], [65.704323, 217658.234375], [67.055092, 22279.296875], [68.883507, 9812.339844], [69.07058, 16388.285156], [69.933823, 9071.676758], [79.015343, 7904.647949], [79.054642, 16848.009766], [81.070557, 78713.976562], [83.086037, 18773.501953], [85.06501, 9595.511719], [91.054657, 27216.246094], [92.049789, 20526.923828], [92.552948, 47682.28125], [93.07029, 74969.625], [94.065582, 10884.977539], [95.086029, 103528.71875], [97.101433, 10985.188477], [99.044182, 14883.679688], [105.070427, 63814.847656], [107.085777, 118304.21875], [109.089684, 9809.782227], [109.101357, 80803.195312], [115.05542, 8893.352539], [119.085602, 78578.125], [120.044411, 306643.875], [121.101196, 87005.445312], [123.0812, 10782.69043], [123.116989, 14460.457031], [129.070358, 11743.641602], [131.085266, 33718.859375], [132.081055, 12895.852539], [133.100998, 117919.554688], [135.116684, 101248.859375], [138.054749, 195275.046875], [143.085693, 22060.201172], [145.100769, 53381.121094], [147.116837, 113489.78125], [147.831604, 21253.146484], [149.096039, 18285.787109], [149.132462, 81442.054688], [150.055908, 10404.757812], [157.101135, 23707.3125], [159.116852, 75762.539062], [161.132462, 82584.78125], [163.147736, 36188.164062], [167.105957, 17622.78125], [169.101013, 11133.396484], [171.116547, 15905.389648], [173.132507, 43932.28125], [175.147766, 37875.035156], [176.070496, 30611.849609], [177.127701, 31641.59375], [177.164825, 12833.818359], [181.122559, 10200.835938], [185.132172, 23755.300781], [187.148132, 28135.101562], [189.163681, 32422.091797], [193.860397, 11790.209961], [195.137238, 14293.759766], [199.147537, 14212.267578], [201.163391, 24305.294922], [203.143021, 12154.129883], [206.867004, 9725.693359], [207.138092, 13938.205078], [211.147766, 29439.789062], [213.163574, 18349.863281], [215.179779, 59635.652344], [227.179047, 16061.493164], [229.158401, 25860.669922], [229.194946, 14069.885742], [231.175613, 15343.322266], [247.168564, 26449.28125], [249.184601, 13554.65332], [261.183777, 23802.896484], [275.199554, 17596.650391], [297.221313, 16144.175781], [298.25, 10529.766602], [301.065216, 11191.663086], [321.25827, 35038.132812], [357.27597, 45959.300781], [458.304565, 172388.96875], [476.314392, 127082.445312], [494.327515, 30902.994141], [516.307556, 213213.96875], [517.316772, 12358.814453], [573.32782, 73439.570312], [591.339539, 4076225.5], [592.345215, 58651.863281]], "ms2_explained_intensity": 0.436}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "591.340000", "EXACTMASS": "568.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341675", "EXTRACTSCAN": "8", "SCANS": "8", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "8", "FORMULA": "C33H48N2O6", "INCHIAUX": "KVTSSQCTGSMWIX-VJOHIYOQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0006-1500290000-9d0d9824bc92df590bc6"}, "peaks": [[50.335541, 3334.790283], [54.924969, 19333.082031], [56.503319, 4044.531494], [59.544601, 3880.315674], [65.039253, 5205.73291], [65.70063, 9747.631836], [65.704353, 70745.609375], [67.054741, 7603.864258], [70.02845, 4241.512207], [74.116501, 3453.90918], [75.44529, 3414.485596], [79.280937, 3631.005859], [81.070381, 12396.366211], [91.054832, 4721.119141], [92.050079, 23728.636719], [92.552856, 21421.777344], [93.070419, 14897.0625], [95.08606, 23510.740234], [105.070091, 13207.635742], [107.085869, 27764.675781], [109.101784, 27267.144531], [110.06041, 15860.625977], [119.049629, 4635.330566], [119.085632, 22114.896484], [120.037697, 6425.494629], [120.044487, 373246.0], [120.05732, 6227.265625], [121.101357, 24235.689453], [123.080513, 7086.444336], [123.116943, 6810.223145], [133.101227, 19621.925781], [135.117065, 29712.320312], [137.131119, 4233.318359], [138.055069, 16582.525391], [142.255814, 4222.239258], [145.101501, 8664.678711], [147.116699, 36053.132812], [147.831726, 4933.524414], [149.132614, 23382.892578], [151.075089, 25043.080078], [152.078735, 13267.757812], [157.101669, 4725.817383], [158.633789, 4143.639648], [159.117203, 13089.824219], [161.132233, 32911.546875], [163.111801, 4899.882812], [163.148041, 9624.584961], [168.101929, 6354.458496], [173.132065, 11402.771484], [175.148163, 14936.985352], [176.070572, 14720.038086], [177.127701, 4431.796875], [187.148529, 11143.967773], [189.164444, 5423.786621], [193.121765, 6240.675781], [201.164047, 10676.898438], [203.179489, 5972.97168], [211.148392, 9053.601562], [213.164352, 5774.918945], [215.179199, 13206.008789], [225.162567, 4276.945312], [229.196609, 4845.271973], [239.179047, 5048.414551], [247.168427, 9420.663086], [249.184967, 8898.568359], [261.184357, 9073.042969], [275.199982, 5035.768555], [321.257629, 6208.06543], [326.548889, 4528.83252], [339.26886, 5954.484375], [357.278412, 21642.017578], [458.305176, 14070.459961], [476.315338, 59897.726562], [494.249817, 6257.114746], [494.325928, 349936.6875], [494.401306, 9420.854492], [516.306274, 54328.519531], [573.329102, 16974.197266], [591.339722, 1368141.25], [592.337952, 10597.543945], [613.468506, 4359.431152]], "ms2_explained_intensity": 0.4996}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "586.384000", "EXACTMASS": "568.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341676", "EXTRACTSCAN": "9", "SCANS": "9", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "9", "FORMULA": "C33H48N2O6", "INCHIAUX": "KVTSSQCTGSMWIX-VJOHIYOQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-05dl-1911800000-e97f6099ad0d51124bb3"}, "peaks": [[50.922482, 3717.99707], [52.923729, 7132.259277], [54.9226, 2604.135986], [54.92487, 8415.772461], [55.111542, 2590.924805], [67.05468, 3618.013916], [67.644737, 2685.942383], [79.05481, 3536.056396], [81.070389, 12147.896484], [92.550522, 13019.422852], [93.070297, 6754.691895], [95.085823, 13339.712891], [99.390938, 2949.798584], [102.554527, 2781.028564], [105.070129, 11900.212891], [107.08532, 14366.875977], [109.101433, 9352.147461], [111.385643, 3237.596191], [114.543243, 2848.788818], [119.085587, 10704.294922], [120.044456, 108238.125], [120.053123, 6347.473145], [121.101448, 11494.612305], [123.116898, 5941.858887], [126.900932, 3092.624756], [131.085968, 4056.219727], [133.101059, 14084.825195], [135.116776, 14068.885742], [138.054871, 26578.333984], [139.059662, 2994.180908], [145.100769, 7576.732422], [147.116592, 11876.053711], [149.095367, 3357.726074], [149.132233, 10684.711914], [157.10025, 4921.800293], [159.116638, 10856.980469], [161.132431, 10456.918945], [163.148087, 8299.758789], [171.116486, 3752.10083], [173.132782, 6713.916504], [175.110336, 3387.478516], [175.147171, 6674.324219], [176.071182, 3393.684082], [181.123001, 3233.655762], [185.13208, 4619.406738], [189.163834, 4125.601562], [195.07576, 14440.119141], [199.14769, 4034.334473], [201.164185, 4501.529785], [211.148575, 5188.275391], [213.163345, 4667.930176], [215.179459, 14621.914062], [221.152603, 4480.595215], [227.178085, 5284.192871], [229.157059, 3620.13916], [263.198517, 3738.149658], [275.199982, 3952.293945], [299.67392, 4003.071777], [321.257202, 12552.492188], [339.268433, 12241.446289], [357.277588, 28316.404297], [458.30423, 82039.679688], [458.357483, 2027.043457], [476.315033, 149102.671875], [494.325836, 132752.875], [495.326263, 4023.549805], [512.33844, 4939.196289], [551.343323, 3990.77124]], "ms2_explained_intensity": 0.9374}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.373000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O6/c1-19(4-9-31(40)41)25-6-7-26-32-27(11-13-35(25,26)3)34(2)12-10-22(15-21(34)16-30(32)39)37-29(33(42)43)14-20-18-36-28-8-5-23(38)17-24(20)28/h5,8,17-19,21-22,25-27,29-30,32,36-39H,4,6-7,9-16H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,25-,26+,27+,29+,30-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341677", "EXTRACTSCAN": "10", "SCANS": "10", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "10", "FORMULA": "C35H50N2O6", "INCHIAUX": "XGNBMIAQSKUZSE-DMSSYRQGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0udj-1970020000-2e0799327e4a7748ab28"}, "peaks": [[55.054989, 25029.496094], [60.801361, 11992.140625], [62.921379, 14196.566406], [66.152412, 66859.523438], [67.054626, 67987.789062], [69.070358, 23646.236328], [78.824364, 16458.792969], [79.054642, 39154.808594], [81.066277, 14647.382812], [81.07045, 171338.21875], [81.378304, 15536.834961], [83.085831, 41676.871094], [85.065262, 16648.935547], [91.054413, 45020.585938], [92.551071, 71003.015625], [93.070351, 127088.859375], [95.08152, 15992.068359], [95.085983, 181717.3125], [101.05986, 17587.25], [103.054253, 20022.253906], [105.070213, 173508.484375], [107.08577, 186188.46875], [109.101547, 157039.09375], [119.08548, 154410.59375], [121.10141, 175278.640625], [123.080429, 28136.460938], [123.116493, 43011.679688], [131.085175, 64484.207031], [131.095032, 17034.828125], [132.080399, 48890.261719], [133.101028, 180730.765625], [134.059952, 292282.25], [135.080215, 22773.845703], [135.116852, 191634.15625], [141.091476, 15117.21582], [143.085144, 45857.308594], [145.101074, 112267.0625], [147.116684, 274226.53125], [148.075516, 646372.6875], [149.095459, 29679.0625], [149.132217, 136882.625], [153.090424, 22636.595703], [155.084732, 15038.923828], [157.101501, 24853.619141], [158.047394, 14893.698242], [158.059479, 79350.710938], [159.067749, 36506.636719], [159.116638, 107103.976562], [160.075485, 268489.0], [161.132172, 183365.15625], [162.054703, 1138941.875], [163.112213, 26244.3125], [163.147873, 81955.640625], [167.105682, 23815.71875], [171.117203, 37479.023438], [173.132126, 63522.085938], [175.086716, 98717.492188], [175.112198, 27140.193359], [175.14798, 83005.882812], [177.12706, 25581.582031], [177.163254, 20202.138672], [181.121613, 35616.785156], [183.116852, 42134.097656], [185.132477, 54170.214844], [186.054977, 126708.695312], [187.147888, 65703.898438], [189.163269, 44082.804688], [193.122253, 51447.035156], [195.136139, 32874.460938], [195.841202, 18395.601562], [197.132431, 28017.330078], [199.148315, 33390.757812], [201.163879, 89903.4375], [203.14267, 23792.621094], [203.180298, 34352.296875], [204.065308, 3124916.0], [207.137253, 30695.849609], [209.153458, 23822.966797], [211.148331, 74616.960938], [213.161621, 19626.09375], [215.179092, 139699.3125], [217.194672, 26011.410156], [221.091812, 711466.1875], [221.152435, 78338.148438], [225.162979, 55201.109375], [229.158356, 28960.986328], [229.195068, 42236.421875], [235.168777, 31403.679688], [243.172333, 24895.029297], [247.169235, 116239.90625], [249.184036, 18778.621094], [261.184753, 99696.695312], [275.199768, 68309.789062], [287.20343, 17873.117188], [311.271942, 31617.679688], [320.327484, 15920.006836], [321.257751, 35949.84375], [339.26593, 38446.667969], [355.263, 112498.15625], [357.278503, 332583.0], [402.764557, 16592.599609], [430.29364, 51745.859375], [448.305084, 154013.375], [508.56424, 17888.65625], [577.360107, 26636.427734], [595.373291, 1279840.75], [595.47229, 28103.617188]], "ms2_explained_intensity": 0.8831}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.374000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O6/c1-19(4-9-31(40)41)25-6-7-26-32-27(11-13-35(25,26)3)34(2)12-10-22(15-21(34)16-30(32)39)37-29(33(42)43)14-20-18-36-28-8-5-23(38)17-24(20)28/h5,8,17-19,21-22,25-27,29-30,32,36-39H,4,6-7,9-16H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,25-,26+,27+,29+,30-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341678", "EXTRACTSCAN": "11", "SCANS": "11", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "11", "FORMULA": "C35H50N2O6", "INCHIAUX": "XGNBMIAQSKUZSE-DMSSYRQGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0udj-1960020000-047754ea785a08ba9df8"}, "peaks": [[51.01561, 8227.498047], [55.054901, 25373.6875], [64.151222, 27867.189453], [66.14872, 9691.219727], [66.152458, 100113.960938], [67.051987, 5913.494141], [67.055008, 70041.148438], [69.070396, 27549.115234], [74.024292, 6855.50293], [76.039749, 8475.004883], [79.054909, 61912.433594], [81.070503, 199819.234375], [83.049469, 12370.448242], [83.086052, 61655.578125], [85.065514, 31390.261719], [85.06974, 4986.004883], [87.099571, 5411.342773], [91.054764, 65392.636719], [92.552841, 26598.705078], [93.070328, 155711.359375], [95.049606, 6729.741211], [95.079628, 7339.637207], [95.08596, 245180.578125], [95.09211, 10158.805664], [96.313637, 5948.569824], [97.065018, 11450.541016], [97.101402, 6293.919434], [99.044518, 32906.253906], [101.060158, 31961.970703], [103.054497, 18780.570312], [105.070198, 185427.609375], [106.065331, 12856.769531], [107.085823, 250444.796875], [109.065086, 16483.486328], [109.094231, 10911.847656], [109.101463, 203120.4375], [114.055397, 5918.42041], [115.054413, 12638.036133], [117.057152, 12192.789062], [117.069817, 25210.650391], [118.008942, 5433.59668], [119.085678, 269631.59375], [119.091782, 3614.287598], [119.094452, 8193.955078], [120.080742, 23273.033203], [121.064621, 8210.791992], [121.101273, 242637.625], [121.108261, 4874.485352], [121.110069, 7936.853027], [123.080276, 19412.673828], [123.116913, 41050.777344], [125.095596, 9295.94043], [127.075279, 22949.853516], [129.06926, 7823.119141], [130.06456, 12920.460938], [131.049042, 19380.322266], [131.085495, 81100.195312], [132.080917, 39343.835938], [133.051926, 24428.789062], [133.064072, 9925.239258], [133.101105, 241580.515625], [134.059937, 327892.59375], [135.080093, 28349.607422], [135.11676, 218422.890625], [135.12532, 4858.783203], [137.095932, 7251.571777], [137.132019, 9933.270508], [141.091217, 10919.005859], [143.084915, 35796.164062], [145.101028, 164801.421875], [146.059784, 26336.861328], [146.108643, 8393.933594], [147.079453, 8651.527344], [147.116669, 295678.90625], [147.128387, 14691.032227], [148.075531, 1090146.0], [148.840073, 7166.157227], [149.096451, 39083.261719], [149.121033, 11563.027344], [149.132401, 185604.28125], [149.144424, 11285.890625], [151.111572, 8586.236328], [153.090866, 21975.458984], [155.085464, 25398.126953], [157.101044, 58606.070312], [158.059921, 98612.0625], [159.067444, 35746.746094], [159.079422, 6739.567871], [159.11673, 178276.9375], [160.039062, 19008.449219], [160.07547, 336183.78125], [161.095779, 8708.146484], [161.132339, 229612.1875], [161.142639, 4075.286865], [162.054733, 1412367.0], [163.111588, 23046.498047], [163.14798, 86063.445312], [165.090164, 11418.847656], [167.106613, 37420.808594], [169.100967, 49239.269531], [171.116501, 60996.761719], [173.094681, 9105.182617], [173.132156, 93853.890625], [175.086456, 95699.375], [175.111526, 22814.71875], [175.147873, 103730.328125], [176.069183, 9910.492188], [177.127182, 45042.882812], [177.163254, 25548.744141], [179.106842, 18722.59375], [181.122299, 37112.820312], [183.116714, 37405.378906], [185.132202, 73535.984375], [186.054794, 130444.5], [187.112152, 8964.27832], [187.147842, 93347.265625], [189.127411, 26814.503906], [189.163376, 43717.519531], [191.107117, 8752.003906], [191.143997, 6405.064453], [193.122299, 54864.058594], [195.118408, 9882.817383], [195.13768, 44237.996094], [196.124527, 19366.892578], [197.132614, 29331.744141], [199.148026, 40715.253906], [201.127121, 11208.461914], [201.163574, 107669.015625], [203.142624, 26382.740234], [203.179703, 42088.359375], [204.065338, 3418357.25], [204.105255, 22113.144531], [205.157074, 9421.070312], [207.137085, 42276.042969], [209.133911, 13050.21582], [209.153305, 20935.677734], [211.147903, 95832.429688], [213.163116, 39008.832031], [215.145172, 11184.568359], [215.179306, 150676.859375], [217.159424, 11900.924805], [217.195267, 29729.0], [221.091736, 659611.125], [221.15242, 66185.632812], [223.169266, 11386.322266], [225.163895, 54724.128906], [227.144135, 7332.525391], [227.179153, 24310.326172], [229.158585, 45960.894531], [229.194382, 40612.507812], [233.153641, 26304.371094], [235.1689, 44880.941406], [237.162903, 11454.660156], [239.17926, 21891.71875], [241.194672, 19314.935547], [243.174591, 21119.734375], [243.210602, 31373.609375], [244.763596, 6068.579102], [245.152847, 11217.817383], [247.168945, 131910.953125], [249.185165, 32693.443359], [249.831619, 5970.355469], [253.193878, 8832.59375], [255.174927, 6743.401367], [255.209885, 8808.893555], [257.18988, 14097.766602], [257.225983, 10601.115234], [257.940552, 6175.981445], [261.184235, 101955.265625], [263.200745, 7994.411621], [273.184204, 6285.847656], [275.200256, 65850.8125], [289.216309, 13581.549805], [295.206573, 10167.168945], [295.241638, 6251.592773], [296.067932, 6136.446289], [297.222961, 6110.844238], [297.256775, 6496.712402], [301.216736, 18444.488281], [311.273102, 21616.074219], [313.2164, 61312.945312], [319.242889, 12688.640625], [321.257172, 37694.082031], [337.252625, 16467.892578], [339.268951, 34838.128906], [355.262695, 110391.828125], [357.232513, 12368.19043], [357.278198, 362756.03125], [374.304596, 113108.164062], [374.348602, 10134.874023], [384.287994, 10835.65625], [392.316376, 37511.335938], [412.285004, 64482.300781], [430.294586, 473691.875], [448.302246, 14060.452148], [531.356262, 26539.173828], [549.368408, 20364.322266], [559.345398, 7525.849609], [560.336426, 21480.589844], [577.362732, 477872.0], [595.373474, 1759314.75]], "ms2_explained_intensity": 0.8834}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "617.355000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O6/c1-19(4-9-31(40)41)25-6-7-26-32-27(11-13-35(25,26)3)34(2)12-10-22(15-21(34)16-30(32)39)37-29(33(42)43)14-20-18-36-28-8-5-23(38)17-24(20)28/h5,8,17-19,21-22,25-27,29-30,32,36-39H,4,6-7,9-16H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,25-,26+,27+,29+,30-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341679", "EXTRACTSCAN": "12", "SCANS": "12", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "12", "FORMULA": "C35H50N2O6", "INCHIAUX": "XGNBMIAQSKUZSE-DMSSYRQGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-014i-1220409000-64eab579a8bd5ca034ca"}, "peaks": [[55.626659, 2547.21167], [60.444401, 2526.128906], [61.202068, 2441.891846], [61.955799, 2793.141602], [65.666107, 2736.224609], [68.594994, 20554.876953], [69.613777, 2808.107178], [77.769867, 3176.268799], [78.341339, 2779.037109], [80.114372, 2823.608154], [83.416328, 3407.950928], [83.42836, 2642.891357], [92.548309, 5243.756836], [92.554382, 8610.614258], [149.695831, 2931.769287], [161.017548, 3405.368164], [177.812088, 2917.44165], [179.359894, 3447.752197], [186.987625, 3127.189697], [188.960114, 3011.909912], [197.796982, 3439.926758], [198.052124, 70685.9375], [226.047318, 52917.976562], [226.068192, 4864.000977], [243.073212, 30429.117188], [407.124084, 3341.16626], [414.297241, 128479.296875], [426.296722, 55060.140625], [432.304718, 15369.574219], [444.308533, 3856.304199], [470.28891, 7195.860352], [518.556763, 3477.181885], [545.475647, 3351.051758], [571.349915, 14487.450195], [573.364929, 5167.852539], [617.355408, 380915.1875], [618.356506, 4223.919922]], "ms2_explained_intensity": 0.4573}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.384000", "EXACTMASS": "505.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51NO5/c1-19(8-11-27(35)36)22-9-10-23-28-24(13-15-30(22,23)3)29(2)14-12-21(17-20(29)18-25(28)32)31-16-6-4-5-7-26(33)34/h19-25,28,31-32H,4-18H2,1-3H3,(H,33,34)(H,35,36)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341680", "EXTRACTSCAN": "13", "SCANS": "13", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "13", "FORMULA": "C30H51NO5", "INCHIAUX": "PRZQTFJHESBUNE-BKZQEFDESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2910080000-a98927b72ae6e84f5475"}, "peaks": [[54.77039, 14688.630859], [55.054932, 35075.824219], [56.26178, 44246.496094], [56.264709, 407043.65625], [67.055008, 103976.203125], [69.070518, 159425.140625], [73.065353, 27364.929688], [79.054863, 183320.4375], [81.070457, 244207.375], [83.049461, 17598.205078], [83.086037, 81263.3125], [83.887939, 16660.451172], [85.065331, 26563.550781], [91.054604, 71619.367188], [91.335457, 15755.790039], [92.553413, 85513.46875], [93.066116, 16161.890625], [93.070427, 185974.265625], [95.085953, 257481.78125], [95.539093, 17203.890625], [96.081139, 84631.820312], [97.065239, 98207.945312], [97.101883, 19646.638672], [99.044273, 40055.925781], [101.060089, 34144.550781], [105.033417, 24811.669922], [105.070267, 186901.03125], [107.085854, 320808.71875], [109.064796, 29559.974609], [109.101402, 318853.375], [114.08342, 25266.271484], [114.091583, 971525.8125], [115.075592, 139633.84375], [117.070183, 26797.265625], [119.085617, 302526.78125], [121.101196, 249401.28125], [123.116966, 61589.429688], [127.075073, 28203.324219], [131.085541, 73737.476562], [132.101807, 1576173.625], [133.100998, 335835.09375], [135.080368, 24661.427734], [135.116684, 306600.625], [143.08548, 45942.613281], [145.101273, 140972.640625], [147.116653, 471830.40625], [149.095963, 39136.582031], [149.132324, 223748.734375], [153.091003, 26986.267578], [157.100586, 49431.972656], [159.116714, 132171.3125], [161.096588, 22174.191406], [161.132324, 301324.25], [163.111908, 46264.722656], [163.148056, 146172.0625], [167.106232, 25317.867188], [169.101013, 57234.484375], [171.116547, 25694.046875], [173.132812, 79771.453125], [175.111374, 54383.980469], [175.147751, 167900.953125], [177.126892, 53431.957031], [177.164597, 27856.117188], [181.122833, 53489.578125], [183.11615, 43110.328125], [185.132477, 45486.566406], [187.111908, 24811.207031], [187.148087, 100534.390625], [189.127533, 44219.289062], [189.164062, 76097.148438], [193.121368, 91394.367188], [195.137741, 56194.753906], [196.126648, 18831.359375], [197.132553, 32579.019531], [199.148056, 29802.822266], [201.163467, 163033.9375], [203.143692, 59468.496094], [207.138092, 70420.109375], [209.154205, 22216.142578], [211.147568, 111777.351562], [213.163483, 34254.140625], [215.179474, 181583.75], [217.195038, 52868.136719], [221.153427, 84744.0625], [223.169464, 29367.175781], [225.163315, 71717.101562], [229.1586, 61179.363281], [229.195496, 54441.894531], [233.154388, 21095.960938], [235.169388, 66760.179688], [239.178391, 47234.882812], [243.173843, 45296.757812], [243.209869, 43691.132812], [244.652191, 17572.888672], [247.168106, 169661.171875], [249.185715, 37636.84375], [261.184448, 172885.625], [275.199677, 68557.757812], [301.216278, 24130.605469], [304.611542, 21509.480469], [317.941956, 19084.556641], [321.256836, 53006.730469], [339.26825, 21948.466797], [357.278198, 413854.40625], [488.371887, 65178.285156], [506.383453, 7602245.0], [506.538452, 57717.566406], [507.386719, 34351.214844]], "ms2_explained_intensity": 0.5733}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.385000", "EXACTMASS": "505.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51NO5/c1-19(8-11-27(35)36)22-9-10-23-28-24(13-15-30(22,23)3)29(2)14-12-21(17-20(29)18-25(28)32)31-16-6-4-5-7-26(33)34/h19-25,28,31-32H,4-18H2,1-3H3,(H,33,34)(H,35,36)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341681", "EXTRACTSCAN": "14", "SCANS": "14", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "14", "FORMULA": "C30H51NO5", "INCHIAUX": "PRZQTFJHESBUNE-BKZQEFDESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2710190000-e1bf87b6caebd910f0ad"}, "peaks": [[54.263531, 134220.3125], [55.055031, 87306.8125], [56.261742, 96995.734375], [56.264709, 919596.9375], [67.054932, 206467.578125], [69.070717, 221234.390625], [73.065407, 58481.941406], [74.103203, 41250.671875], [75.138947, 34370.121094], [79.054993, 241140.484375], [81.06591, 63011.707031], [81.070419, 524765.1875], [83.049797, 38128.980469], [83.085983, 168134.140625], [85.06546, 57875.832031], [91.054817, 106974.140625], [92.552383, 272919.96875], [93.070297, 392018.625], [95.085907, 678190.9375], [96.081078, 171803.640625], [96.337517, 40124.117188], [97.065117, 158280.296875], [97.102043, 41798.875], [99.044533, 57802.039062], [101.060028, 93299.820312], [105.070183, 412563.40625], [107.085907, 631348.375], [109.065117, 42227.140625], [109.101479, 686576.0625], [114.091568, 1518083.75], [114.097473, 32717.115234], [115.075592, 198561.03125], [116.400131, 36458.597656], [117.069893, 44945.355469], [119.085632, 549921.0625], [121.101311, 569502.3125], [123.116791, 100041.671875], [124.77269, 48801.308594], [126.593941, 92731.867188], [127.075691, 67830.492188], [131.085495, 137908.484375], [132.093994, 38856.496094], [132.101822, 2652487.0], [133.101028, 604684.0], [135.080627, 65965.28125], [135.116837, 659258.0625], [136.788101, 40273.644531], [137.09552, 53564.980469], [143.084976, 60163.339844], [145.101028, 351423.71875], [147.116623, 868376.5], [149.095657, 67201.359375], [149.132294, 518304.28125], [153.090973, 53833.558594], [156.093155, 42430.15625], [157.101044, 77454.96875], [159.116531, 325191.3125], [161.132278, 457914.34375], [163.147461, 281444.5625], [167.106567, 74510.132812], [169.101517, 111407.054688], [171.116913, 58029.1875], [173.132553, 229848.734375], [175.11171, 125398.476562], [175.147781, 289896.6875], [177.12706, 103118.859375], [177.164169, 79341.046875], [181.122696, 120853.171875], [183.11731, 69025.671875], [185.132874, 89116.078125], [187.147369, 256816.9375], [189.126923, 50808.886719], [189.164246, 91050.960938], [193.122665, 138926.3125], [195.138062, 160926.90625], [197.132828, 71292.335938], [199.148407, 77481.039062], [201.163788, 304641.09375], [203.143204, 87127.453125], [203.179581, 73536.796875], [207.137634, 114587.96875], [211.147873, 234862.71875], [213.164459, 61941.398438], [215.142517, 43343.054688], [215.179779, 284225.90625], [217.194305, 81434.125], [221.134155, 40049.195312], [221.152634, 193944.40625], [224.777222, 44422.753906], [225.163666, 152581.359375], [229.158203, 90437.929688], [229.194763, 99322.101562], [233.153885, 60060.195312], [235.168488, 76700.445312], [243.174179, 47106.464844], [243.211578, 88926.585938], [247.168121, 263794.40625], [249.184235, 129236.84375], [261.184601, 242195.59375], [275.200714, 177777.390625], [296.953186, 45643.191406], [311.273224, 80243.601562], [321.25708, 69581.03125], [357.278046, 399960.1875], [488.372894, 2567738.25], [506.053009, 49378.191406], [506.228821, 127952.273438], [506.383545, 17304504.0], [507.387115, 49625.148438]], "ms2_explained_intensity": 0.5371}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.405000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341682", "EXTRACTSCAN": "15", "SCANS": "15", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "15", "FORMULA": "C32H54N2O6", "INCHIAUX": "HQPDTQLDJOZSME-KMLBROJNSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][#Branch1][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-2910070000-42406fccf1a36f10be7f"}, "peaks": [[53.552139, 23927.642578], [55.05497, 115950.742188], [56.05024, 32363.048828], [60.599239, 205613.859375], [62.59692, 95316.523438], [62.600471, 776261.25], [67.054909, 236562.703125], [69.070488, 115812.132812], [73.028221, 31883.515625], [76.110909, 28133.888672], [79.054939, 167567.34375], [81.066193, 40374.023438], [81.070511, 557278.875], [83.04969, 33087.46875], [83.086166, 194594.578125], [84.08136, 2232088.5], [85.065323, 126510.71875], [86.355141, 29487.857422], [91.054764, 180302.359375], [92.550072, 165772.671875], [93.070374, 488222.3125], [95.08033, 65408.113281], [95.085991, 716784.3125], [97.279861, 29803.75], [98.639847, 38201.945312], [99.044533, 91683.0625], [101.060158, 107384.945312], [101.107468, 114608.671875], [102.09259, 38915.742188], [105.070236, 549131.75], [107.078331, 33867.769531], [107.08577, 707344.3125], [109.065063, 77890.054688], [109.101418, 664113.125], [111.090927, 36082.433594], [112.075768, 72937.585938], [116.724617, 38879.695312], [117.069893, 79691.398438], [119.072693, 35403.269531], [119.085663, 770131.9375], [121.101219, 579489.5], [123.080482, 78487.039062], [123.116997, 151878.75], [126.091408, 436709.75], [127.075043, 42731.097656], [128.070786, 60641.304688], [129.102219, 3363416.5], [130.076752, 60591.539062], [130.086334, 995535.375], [131.08548, 198612.6875], [133.10112, 694815.125], [135.080063, 91699.109375], [135.116638, 719614.375], [138.304123, 32472.769531], [140.198868, 33010.15625], [140.849243, 58410.226562], [143.085434, 74920.257812], [145.101059, 328356.71875], [147.116455, 978223.3125], [149.0961, 126052.484375], [149.132355, 507292.21875], [153.090668, 73585.515625], [153.101715, 284069.78125], [154.086029, 75611.21875], [157.10141, 75620.335938], [159.116608, 396266.71875], [161.096756, 45579.214844], [161.132385, 607599.5625], [161.160828, 32690.339844], [163.111771, 75294.859375], [163.135757, 54039.214844], [163.147415, 263577.25], [167.106796, 55526.128906], [169.100754, 90713.210938], [171.112656, 477383.96875], [172.096756, 417496.03125], [173.097305, 32253.945312], [173.132401, 280331.9375], [175.111862, 119447.632812], [175.147812, 256015.59375], [177.127289, 106623.265625], [177.163208, 67495.539062], [178.751678, 32995.363281], [179.106079, 44334.390625], [181.122147, 72885.789062], [183.116623, 97653.21875], [185.132126, 183307.4375], [187.147537, 217092.40625], [189.087814, 41267.347656], [189.108597, 67993.757812], [189.123199, 3691123.75], [189.163651, 111171.90625], [191.144348, 44613.609375], [193.122437, 130926.1875], [194.141769, 34295.816406], [195.12088, 32584.175781], [195.138458, 129446.820312], [197.132751, 78894.640625], [199.148056, 81592.484375], [201.163361, 254755.453125], [203.143387, 106502.71875], [203.179398, 49755.257812], [207.137695, 107270.546875], [209.153671, 46068.308594], [209.695389, 41493.386719], [211.147659, 233465.40625], [213.164398, 36470.074219], [215.143631, 40601.726562], [215.179245, 354836.59375], [217.194199, 40886.253906], [221.153, 211332.484375], [225.163757, 148982.0], [229.158951, 107554.625], [229.195068, 69919.140625], [235.169937, 89566.601562], [239.178146, 53875.769531], [243.174622, 60454.945312], [243.211182, 53384.546875], [247.168564, 263818.4375], [249.184372, 73089.84375], [257.043671, 36983.9375], [261.18457, 157316.671875], [275.200348, 87488.648438], [321.260529, 42753.230469], [339.266907, 47845.625], [357.278748, 378564.375], [401.312164, 33781.867188], [434.429657, 35913.453125], [440.352356, 89855.9375], [545.394348, 4145001.75], [545.481201, 63596.625], [563.223633, 121596.632812], [563.404907, 14481996.0], [564.406067, 111950.78125]], "ms2_explained_intensity": 0.664}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.405000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341683", "EXTRACTSCAN": "16", "SCANS": "16", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "16", "FORMULA": "C32H54N2O6", "INCHIAUX": "HQPDTQLDJOZSME-KMLBROJNSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][#Branch1][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-2910060000-8c383778d643cea8d8d7"}, "peaks": [[55.054989, 35257.804688], [58.027611, 13647.111328], [60.59893, 17009.328125], [61.46669, 12385.086914], [62.59684, 26218.384766], [62.600281, 309797.90625], [63.986851, 12006.052734], [66.372803, 12302.856445], [67.055138, 91291.335938], [67.281616, 13492.808594], [69.070427, 35529.273438], [73.262001, 13046.487305], [79.054657, 66422.148438], [81.070541, 187326.453125], [81.93058, 13286.736328], [83.049889, 14318.292969], [83.085876, 47758.539062], [84.081352, 1017673.4375], [85.065102, 65802.796875], [91.05442, 65207.457031], [92.548767, 34607.457031], [92.554863, 23436.501953], [93.070396, 172977.640625], [95.080307, 19886.259766], [95.085938, 241953.484375], [97.101799, 15512.527344], [99.044533, 24180.408203], [101.059891, 33923.667969], [101.107132, 44809.519531], [102.09169, 14857.038086], [105.070183, 153566.90625], [107.085739, 217055.25], [109.065117, 25094.884766], [109.10141, 267901.8125], [110.257637, 12937.80957], [112.075668, 22827.078125], [117.070023, 20183.777344], [119.078003, 14766.355469], [119.08567, 211600.921875], [121.101311, 235190.125], [123.080299, 21483.0625], [123.116829, 41999.277344], [126.091362, 159773.796875], [127.075394, 18179.748047], [127.203529, 14973.959961], [129.102219, 1448895.0], [129.110123, 20712.345703], [130.076889, 32487.900391], [130.086212, 432434.3125], [131.085175, 54259.351562], [133.101166, 226849.59375], [135.07991, 18618.320312], [135.11673, 215550.25], [137.096222, 16518.166016], [140.847824, 22211.068359], [142.464752, 14676.208984], [143.085068, 34568.058594], [144.051819, 13278.324219], [145.100815, 136580.78125], [147.116455, 386523.8125], [147.164291, 13360.87207], [149.132462, 176277.75], [153.090698, 24571.132812], [153.102051, 147065.671875], [154.085022, 15496.537109], [157.101089, 40791.996094], [159.11676, 134526.5], [161.095474, 24827.0625], [161.132309, 211666.859375], [163.110641, 27829.953125], [163.147629, 95777.164062], [169.101074, 42054.207031], [171.112686, 131367.453125], [172.096542, 135960.90625], [173.132309, 93676.25], [175.111526, 25548.125], [175.147964, 106993.84375], [177.163452, 22550.951172], [179.105896, 16493.576172], [181.123093, 22240.373047], [183.117004, 25407.230469], [185.132782, 44888.464844], [187.111984, 24543.902344], [187.14801, 97021.671875], [189.123169, 1903087.75], [189.161316, 41987.824219], [193.121796, 55168.523438], [195.137695, 38356.59375], [196.123383, 19391.152344], [197.132996, 25376.267578], [199.148087, 26015.832031], [201.162979, 110707.710938], [203.143021, 24438.611328], [203.17955, 37851.796875], [207.137085, 44184.316406], [209.152603, 27278.720703], [211.147568, 121158.140625], [215.142441, 19427.087891], [215.179031, 116797.484375], [217.194244, 22955.154297], [221.15361, 46896.039062], [225.16333, 46154.328125], [229.157776, 38469.238281], [229.194962, 19581.607422], [235.168762, 27201.931641], [237.701401, 15683.891602], [239.179337, 25745.697266], [243.174133, 16368.769531], [243.209656, 28227.144531], [247.168671, 105379.585938], [249.184738, 21703.363281], [261.18515, 91950.804688], [275.199554, 47244.929688], [279.43634, 16386.412109], [311.272278, 23986.400391], [321.257507, 33403.636719], [323.096161, 16533.595703], [357.277344, 164244.953125], [372.733826, 16760.613281], [545.394836, 268140.21875], [563.404785, 5586154.0], [564.409973, 44032.496094]], "ms2_explained_intensity": 0.647}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "585.386000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341684", "EXTRACTSCAN": "17", "SCANS": "17", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "17", "FORMULA": "C32H54N2O6", "INCHIAUX": "HQPDTQLDJOZSME-KMLBROJNSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][#Branch1][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000i-0000090000-0208b519a0eab42d06f4"}, "peaks": [[52.648319, 3288.999268], [58.373482, 3332.87915], [59.56192, 3356.798828], [65.039101, 9539.782227], [65.04287, 47463.121094], [91.054626, 4348.827637], [92.442261, 3209.137451], [92.551697, 26341.708984], [151.074432, 6980.987793], [151.084854, 9786.615234], [159.214401, 3797.127441], [193.101624, 4153.972168], [194.078461, 37279.046875], [211.105286, 24384.583984], [480.341248, 6778.667969], [497.369629, 37681.886719], [507.352478, 8675.152344], [525.365784, 78190.976562], [526.35791, 5237.532227], [542.382507, 4308.675293], [567.374817, 22600.203125], [585.386414, 890698.3125]], "ms2_explained_intensity": 0.2094}, {"metadata": {"COMPOUND_NAME": "Amphetamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.395000", "EXACTMASS": "509.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C33H51NO3/c1-21(10-13-30(36)37)26-11-12-27-31-28(15-17-33(26,27)4)32(3)16-14-25(19-24(32)20-29(31)35)34-22(2)18-23-8-6-5-7-9-23/h5-9,21-22,24-29,31,34-35H,10-20H2,1-4H3,(H,36,37)/t21-,22?,24+,25?,26-,27+,28+,29-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341685", "EXTRACTSCAN": "18", "SCANS": "18", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "18", "FORMULA": "C33H51NO3", "INCHIAUX": "CGJWJTRTFBOVND-JFRKGVCMSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-03di-4910080000-64532310910e265f2c55"}, "peaks": [[53.74892, 2189.381836], [53.850788, 2182.869385], [56.710251, 10745.111328], [60.0089, 3261.490234], [67.342369, 2691.620605], [81.070389, 11619.857422], [83.086273, 3417.678955], [91.054733, 54637.339844], [92.551933, 14447.570312], [93.070221, 6208.452637], [94.493988, 2720.249756], [95.0858, 11939.750977], [101.059601, 4466.537598], [105.070084, 9936.52832], [107.086113, 14270.837891], [109.101486, 8548.259766], [119.085571, 59294.339844], [121.10144, 12553.179688], [123.117493, 2859.47998], [133.100662, 14112.611328], [135.116806, 12347.983398], [136.111893, 36312.742188], [145.101059, 7325.158203], [147.116425, 16049.195312], [149.132309, 9374.288086], [159.116501, 8643.0625], [161.132019, 8210.737305], [163.14772, 3850.602539], [173.132889, 3718.594727], [175.146988, 3341.314453], [177.127335, 3156.42334], [185.13208, 3249.991455], [187.148422, 3330.019531], [195.138489, 3161.119629], [201.162537, 5430.583008], [211.147964, 4595.300293], [215.179932, 8789.161133], [218.818726, 3214.45752], [229.194244, 3613.071045], [261.184937, 4115.92334], [280.086823, 4078.481689], [308.133179, 3050.810059], [357.27771, 8366.991211], [424.135101, 3596.166992], [477.130829, 3901.555908], [492.380951, 8278.945312], [510.393555, 240487.921875]], "ms2_explained_intensity": 0.5724}, {"metadata": {"COMPOUND_NAME": "Amphetamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.394000", "EXACTMASS": "509.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C33H51NO3/c1-21(10-13-30(36)37)26-11-12-27-31-28(15-17-33(26,27)4)32(3)16-14-25(19-24(32)20-29(31)35)34-22(2)18-23-8-6-5-7-9-23/h5-9,21-22,24-29,31,34-35H,10-20H2,1-4H3,(H,36,37)/t21-,22?,24+,25?,26-,27+,28+,29-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341686", "EXTRACTSCAN": "19", "SCANS": "19", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "19", "FORMULA": "C33H51NO3", "INCHIAUX": "CGJWJTRTFBOVND-JFRKGVCMSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-03di-3910060000-14b963e51994a4f54b8b"}, "peaks": [[52.16338, 4858.644043], [55.05497, 14967.602539], [56.7103, 109893.210938], [57.243912, 4908.910156], [57.842758, 4698.432617], [67.055054, 39347.601562], [68.931168, 4892.956055], [69.07074, 11903.15625], [70.642738, 4919.897949], [79.054771, 25449.816406], [80.16745, 4576.557617], [81.070488, 90430.132812], [83.086037, 24992.228516], [85.065353, 18964.279297], [91.04644, 7126.353027], [91.054749, 535707.3125], [91.059441, 6759.816406], [92.548576, 22676.714844], [92.555122, 16301.772461], [93.070374, 68744.46875], [95.080383, 8177.458008], [95.086037, 108702.953125], [101.060204, 15192.388672], [105.033241, 5791.572754], [105.070213, 93850.820312], [106.072937, 7362.621094], [107.079063, 9722.146484], [107.085854, 112432.195312], [107.09317, 7557.339355], [109.065086, 7783.428223], [109.094353, 8133.770996], [109.101479, 119018.46875], [115.05304, 5768.564453], [117.069946, 9698.660156], [119.07682, 10619.578125], [119.085693, 670980.25], [120.080544, 28258.865234], [121.064957, 6623.648438], [121.084488, 15477.895508], [121.101334, 99526.789062], [121.109413, 11073.365234], [123.080276, 13926.645508], [123.117027, 18336.658203], [127.075073, 10562.152344], [127.595818, 6590.25293], [131.085648, 29996.587891], [133.091537, 6580.48877], [133.101318, 93683.679688], [133.814697, 5746.600098], [135.116684, 112404.390625], [136.111984, 425116.46875], [137.096359, 6756.270508], [141.090958, 6716.481934], [143.085953, 10008.675781], [145.101303, 54471.792969], [147.11673, 157067.21875], [149.09581, 15332.611328], [149.132599, 83353.585938], [153.091339, 11728.236328], [154.697205, 5871.131836], [157.101135, 12678.953125], [159.116821, 55231.214844], [161.096146, 6578.137207], [161.132492, 114712.546875], [163.111694, 10831.040039], [163.148056, 48929.992188], [165.090164, 6419.165039], [167.106308, 12780.0], [169.101151, 23318.9375], [171.116379, 11315.796875], [173.096085, 5873.277344], [173.132645, 41051.703125], [175.111664, 19897.398438], [175.147842, 44530.371094], [177.12706, 14232.37793], [177.163208, 12222.449219], [179.107651, 9227.612305], [181.122192, 19618.617188], [183.117035, 14042.727539], [185.132156, 15946.641602], [187.111969, 9469.163086], [187.148407, 47053.78125], [187.414841, 5420.146973], [189.127579, 12058.135742], [189.163193, 24396.943359], [191.104675, 8630.112305], [193.121582, 37446.984375], [195.137909, 19389.226562], [197.132339, 11774.823242], [199.147354, 13172.796875], [201.163361, 64615.316406], [203.178833, 17040.539062], [207.137543, 31036.308594], [208.111862, 16071.974609], [209.154144, 7814.918945], [211.147736, 43382.910156], [215.179291, 61942.0], [217.194641, 15940.154297], [221.15274, 27011.638672], [223.169861, 8245.044922], [225.110687, 6277.439453], [225.163376, 25362.609375], [226.121857, 7941.782227], [227.178314, 8682.134766], [229.158615, 23734.259766], [229.195312, 20744.212891], [231.174957, 7152.242188], [235.169357, 25130.058594], [239.179306, 8040.525879], [243.174301, 14225.308594], [243.211731, 15399.493164], [247.168732, 56923.382812], [249.185394, 15608.995117], [261.184784, 62132.140625], [275.201355, 26823.335938], [285.160187, 13597.837891], [286.163788, 13984.029297], [287.167419, 8522.105469], [301.217773, 7404.619629], [311.27298, 15358.492188], [321.258545, 17033.074219], [339.267609, 19623.388672], [357.278015, 137794.890625], [484.6474, 6298.883789], [510.393799, 2012917.625], [511.395264, 9915.182617]], "ms2_explained_intensity": 0.6522}, {"metadata": {"COMPOUND_NAME": "Anserine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "615.411000", "EXACTMASS": "614.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H54N4O6/c1-20(5-8-30(41)42)24-6-7-25-31-26(10-13-34(24,25)3)33(2)12-9-22(15-21(33)16-28(31)39)36-14-11-29(40)37-27(32(43)44)17-23-18-35-19-38(23)4/h18-22,24-28,31,36,39H,5-17H2,1-4H3,(H,37,40)(H,41,42)(H,43,44)/t20-,21+,22?,24-,25+,26+,27+,28-,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341687", "EXTRACTSCAN": "20", "SCANS": "20", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "20", "FORMULA": "C34H54N4O6", "INCHIAUX": "NHXQPZUUPMFKNN-FETCPGJASA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][=N][C][C][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-082c-1950003000-0312b88ef06dd7c761b0"}, "peaks": [[55.054939, 10608.933594], [57.863338, 4151.23291], [61.387272, 3202.761719], [64.093781, 3405.681641], [66.377693, 17124.451172], [67.055023, 22067.71875], [68.050102, 10117.678711], [68.374977, 9278.926758], [68.378922, 68240.0], [69.070671, 5274.30127], [79.054718, 16408.375], [81.045486, 4150.015625], [81.070473, 49959.742188], [83.060913, 9480.208984], [83.086166, 11252.441406], [85.065247, 8716.298828], [87.975708, 3277.264404], [91.054649, 15072.145508], [92.551666, 19001.195312], [93.070419, 44174.550781], [95.060799, 23909.722656], [95.085922, 60542.429688], [96.06237, 4286.210938], [96.068604, 78869.125], [97.076576, 30808.279297], [99.044418, 4032.271729], [101.060463, 8067.362305], [105.070183, 57211.625], [107.060593, 9744.881836], [107.085831, 59836.628906], [109.067383, 2735.473145], [109.076286, 740234.875], [109.101173, 58287.824219], [110.071632, 8562.548828], [112.039673, 7428.748047], [117.070007, 4379.43457], [119.077713, 5626.724121], [119.085716, 73386.148438], [121.101334, 49995.15625], [122.071533, 5174.741211], [123.080421, 5404.028809], [123.092407, 4417.146973], [123.116524, 7553.776855], [124.08696, 74418.117188], [125.071083, 16342.717773], [125.122147, 3617.025146], [126.102592, 235019.875], [127.075401, 7258.960449], [131.085587, 19443.808594], [133.101135, 66489.015625], [135.055557, 15545.731445], [135.080856, 6497.27832], [135.116653, 48568.898438], [136.086685, 4489.565918], [143.085892, 9657.822266], [145.101059, 37764.167969], [147.080002, 6892.830566], [147.116638, 75409.976562], [148.086349, 8060.561035], [149.095749, 7593.355957], [149.132401, 38538.949219], [150.102341, 67312.015625], [151.086304, 10389.248047], [152.081573, 6629.495117], [153.065704, 212534.65625], [153.090927, 5804.891602], [157.101349, 12554.384766], [159.116364, 40463.304688], [160.04277, 6863.833496], [161.132324, 55143.976562], [163.147568, 18567.513672], [166.097137, 29665.345703], [167.106995, 8306.621094], [168.1129, 165673.3125], [169.101059, 9680.124023], [170.092194, 499840.1875], [170.26886, 3649.018311], [171.116867, 11625.075195], [173.132294, 19886.728516], [175.111649, 7233.85498], [175.147812, 15338.77832], [177.126999, 9069.931641], [177.163132, 4936.486816], [179.128906, 20121.636719], [180.112854, 71597.695312], [183.117203, 9591.522461], [185.132324, 12387.473633], [187.148193, 17755.851562], [189.163666, 10225.082031], [193.122467, 8575.479492], [194.092422, 82195.132812], [195.138123, 6740.506348], [197.139725, 86914.515625], [199.148376, 9797.274414], [201.162994, 20443.765625], [203.142914, 8605.240234], [203.178207, 4492.40332], [207.137711, 7024.700684], [211.147873, 21698.458984], [212.086227, 11761.879883], [212.102661, 790096.4375], [213.104706, 3980.625244], [215.179062, 18450.40625], [216.294769, 4343.586426], [221.153854, 8653.779297], [223.119217, 7286.562988], [224.102585, 224247.046875], [225.163574, 7821.952148], [229.159775, 6603.810059], [229.193802, 6077.409668], [241.110077, 16909.523438], [241.129074, 911557.8125], [242.130508, 4913.304199], [243.20845, 5279.935547], [247.169174, 20633.115234], [261.18457, 11695.525391], [313.217346, 5927.944824], [344.076355, 3916.308838], [355.264954, 6906.364746], [357.278839, 16978.880859], [386.304901, 49589.5], [446.325897, 7078.729004], [500.887695, 4386.0], [525.225647, 4255.171875], [597.400391, 330050.5], [597.472717, 5364.928223], [598.405212, 6339.166016], [615.410828, 1259728.125], [616.416504, 29386.892578]], "ms2_explained_intensity": 0.8062}, {"metadata": {"COMPOUND_NAME": "Anserine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "615.412000", "EXACTMASS": "614.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H54N4O6/c1-20(5-8-30(41)42)24-6-7-25-31-26(10-13-34(24,25)3)33(2)12-9-22(15-21(33)16-28(31)39)36-14-11-29(40)37-27(32(43)44)17-23-18-35-19-38(23)4/h18-22,24-28,31,36,39H,5-17H2,1-4H3,(H,37,40)(H,41,42)(H,43,44)/t20-,21+,22?,24-,25+,26+,27+,28-,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341688", "EXTRACTSCAN": "21", "SCANS": "21", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "21", "FORMULA": "C34H54N4O6", "INCHIAUX": "NHXQPZUUPMFKNN-FETCPGJASA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][=N][C][C][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-014l-1890015000-72ffafb94df2649ee228"}, "peaks": [[53.067478, 2354.938232], [61.050152, 2917.852295], [68.378647, 3265.545898], [78.94371, 3248.651855], [82.758797, 3087.923584], [92.548752, 8138.626465], [92.554733, 6857.393066], [104.519623, 2720.214844], [107.085968, 3289.987793], [107.790352, 3114.776611], [109.076286, 27826.621094], [109.101097, 4156.599609], [110.07135, 4917.573242], [119.085251, 3456.864746], [124.086746, 4776.605469], [126.102669, 8510.575195], [135.116486, 3926.795898], [139.213593, 2711.388184], [145.076035, 23201.677734], [146.412231, 3087.559814], [146.939438, 2748.303955], [150.101822, 4785.663574], [153.065491, 6580.686523], [168.112595, 4202.989746], [170.092087, 21078.023438], [180.07724, 4684.05957], [180.112061, 3149.627441], [181.108368, 3398.015137], [197.139084, 3457.469238], [201.16806, 3351.486084], [212.102707, 27665.46875], [224.102646, 16355.210938], [241.12915, 77313.125], [265.133026, 21340.011719], [271.421356, 3188.067139], [288.060181, 3105.738037], [537.067749, 3657.822021], [568.3797, 11991.068359], [580.867004, 3468.794922], [597.405334, 7845.529297], [615.411072, 88308.453125]], "ms2_explained_intensity": 0.673}, {"metadata": {"COMPOUND_NAME": "aspartame_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "669.410000", "EXACTMASS": "668.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C38H56N2O8/c1-22(10-13-32(42)43)26-11-12-27-34-28(15-17-38(26,27)3)37(2)16-14-25(19-24(37)20-31(34)41)39-29(21-33(44)45)35(46)40-30(36(47)48-4)18-23-8-6-5-7-9-23/h5-9,22,24-31,34,39,41H,10-21H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t22-,24+,25?,26-,27+,28+,29?,30?,31-,34+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341689", "EXTRACTSCAN": "22", "SCANS": "22", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "22", "FORMULA": "C38H56N2O8", "INCHIAUX": "VVKLMBCYTNXFFB-LWNSIACCSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-00gs-1960001000-6a8bfc75b5e5670847b2"}, "peaks": [[55.054981, 13846.444336], [55.428921, 9569.74707], [64.316597, 9611.754883], [67.054893, 31975.177734], [69.070663, 12094.15625], [74.378723, 23617.464844], [79.054977, 30774.138672], [81.070503, 78978.554688], [83.086029, 22700.771484], [85.065369, 17389.322266], [88.039803, 88113.953125], [91.05484, 88857.265625], [92.54866, 27987.050781], [92.554573, 27148.113281], [93.070328, 73307.140625], [95.085999, 104952.484375], [99.044327, 12684.500977], [101.060081, 19518.189453], [103.054962, 19951.759766], [105.07029, 89402.40625], [107.085777, 114921.78125], [109.101486, 99617.867188], [113.471764, 11025.573242], [119.085709, 121574.726562], [120.080948, 920621.9375], [121.065117, 71280.054688], [121.101227, 124296.375], [123.116508, 24487.482422], [130.065262, 66470.492188], [131.049042, 32336.388672], [131.085663, 38517.089844], [133.101166, 121202.617188], [135.116898, 128707.421875], [137.09581, 12040.75293], [144.080383, 13317.575195], [145.101242, 73766.382812], [147.116623, 139955.171875], [149.09581, 15690.112305], [149.132309, 78578.265625], [157.101257, 17393.033203], [159.116653, 54785.476562], [161.132278, 114038.601562], [163.075363, 49817.082031], [163.148163, 41251.175781], [169.101379, 30169.201172], [171.116714, 21089.644531], [172.075272, 57662.949219], [173.132706, 53157.191406], [175.086578, 274058.90625], [175.111176, 16558.357422], [175.148117, 48337.230469], [180.085159, 22796.46875], [180.089798, 14561.739258], [180.101669, 890509.0625], [180.118179, 21292.193359], [181.121368, 20330.148438], [182.060333, 38299.449219], [183.116669, 19565.378906], [185.132141, 22574.958984], [187.148026, 38353.347656], [189.102554, 16518.179688], [189.163712, 22911.484375], [190.085541, 56890.152344], [193.122452, 26462.482422], [195.137238, 20988.951172], [197.133102, 27345.021484], [200.070435, 299372.84375], [201.163742, 42166.726562], [203.143494, 18441.976562], [207.137543, 24249.380859], [209.153076, 17812.974609], [211.147156, 51462.738281], [215.178818, 72736.796875], [217.096161, 64306.675781], [217.194946, 14032.712891], [218.081284, 31929.464844], [221.153519, 25776.330078], [225.163773, 34443.339844], [228.065781, 18321.708984], [229.158859, 29453.130859], [229.195129, 27431.439453], [235.082916, 22975.316406], [235.08815, 11756.239258], [235.107407, 681429.3125], [235.131836, 14437.227539], [235.169601, 13906.642578], [243.17395, 27283.878906], [243.213409, 14574.148438], [245.091629, 104027.75], [247.169327, 76178.59375], [260.0914, 217313.75], [261.184723, 67077.40625], [263.102295, 85728.664062], [275.200531, 29599.744141], [277.117981, 244781.40625], [278.103119, 14342.963867], [295.101776, 8987.786133], [295.12851, 829077.5], [321.255676, 14810.660156], [334.798737, 12593.966797], [339.267181, 14110.384766], [355.265289, 13555.836914], [357.278229, 145953.90625], [462.320282, 92173.21875], [551.536621, 16520.457031], [609.388367, 32243.589844], [651.401001, 74989.070312], [665.322388, 12059.760742], [669.319153, 8817.357422], [669.40979, 445263.40625]], "ms2_explained_intensity": 0.9273}, {"metadata": {"COMPOUND_NAME": "aspartame_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "669.412000", "EXACTMASS": "668.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C38H56N2O8/c1-22(10-13-32(42)43)26-11-12-27-34-28(15-17-38(26,27)3)37(2)16-14-25(19-24(37)20-31(34)41)39-29(21-33(44)45)35(46)40-30(36(47)48-4)18-23-8-6-5-7-9-23/h5-9,22,24-31,34,39,41H,10-21H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t22-,24+,25?,26-,27+,28+,29?,30?,31-,34+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341690", "EXTRACTSCAN": "23", "SCANS": "23", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "23", "FORMULA": "C38H56N2O8", "INCHIAUX": "VVKLMBCYTNXFFB-LWNSIACCSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-0fek-2940001000-7514b31fc75d7d458450"}, "peaks": [[54.0308, 2653.589111], [67.055069, 5436.668457], [67.369583, 3001.861572], [68.209541, 2933.571045], [79.054909, 5202.104492], [81.070343, 12967.560547], [88.039742, 8687.445312], [91.054543, 10081.801758], [92.550797, 16430.853516], [92.555847, 4226.51416], [93.070213, 9516.521484], [94.977676, 3044.064209], [95.08593, 12946.868164], [100.219749, 3479.437012], [102.554108, 3128.880127], [105.063828, 2795.922119], [105.06987, 17784.078125], [107.085854, 16549.787109], [109.10144, 15745.579102], [116.990829, 2981.177734], [119.085533, 12910.363281], [120.080917, 74140.820312], [121.064957, 4343.099609], [121.101128, 14511.951172], [130.065079, 6286.280273], [133.100922, 15760.517578], [135.116592, 15183.139648], [145.100983, 12790.619141], [147.116516, 18777.179688], [149.132477, 11242.106445], [159.116333, 8590.509766], [159.958649, 3462.642578], [161.132553, 13785.786133], [163.148193, 3502.4646], [169.100876, 3542.404297], [175.086807, 18576.548828], [175.147522, 5189.398438], [180.101578, 68232.554688], [183.11763, 3315.19458], [185.13295, 4786.017578], [189.161835, 3234.63208], [200.070465, 17969.417969], [201.163467, 7750.896973], [215.178421, 6408.57666], [217.097031, 5294.515137], [235.107407, 53469.738281], [235.303467, 3640.893555], [245.092316, 7368.047363], [247.115936, 4224.59082], [247.168488, 3988.296631], [260.090668, 17788.326172], [263.102417, 6344.463867], [269.825531, 3353.593506], [277.116638, 15692.913086], [295.128571, 59030.507812], [357.27829, 20944.857422], [359.36908, 4669.430176], [400.316437, 3819.528809], [426.300568, 6192.540527], [444.309814, 16571.296875], [591.375244, 14797.49707], [651.400818, 44621.308594], [669.409119, 38590.703125]], "ms2_explained_intensity": 0.8787}, {"metadata": {"COMPOUND_NAME": "aspartame_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "691.392000", "EXACTMASS": "668.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C38H56N2O8/c1-22(10-13-32(42)43)26-11-12-27-34-28(15-17-38(26,27)3)37(2)16-14-25(19-24(37)20-31(34)41)39-29(21-33(44)45)35(46)40-30(36(47)48-4)18-23-8-6-5-7-9-23/h5-9,22,24-31,34,39,41H,10-21H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t22-,24+,25?,26-,27+,28+,29?,30?,31-,34+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341691", "EXTRACTSCAN": "24", "SCANS": "24", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "24", "FORMULA": "C38H56N2O8", "INCHIAUX": "VVKLMBCYTNXFFB-LWNSIACCSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-0006-0031109000-3c80d4026d2eda71c5c8"}, "peaks": [[60.038799, 3230.308594], [74.957512, 3296.311768], [76.821388, 31731.4375], [92.549316, 13537.833984], [164.187469, 3691.129395], [202.083557, 151989.53125], [212.068817, 4996.731445], [250.093719, 3554.726074], [256.093903, 69785.46875], [295.114807, 3424.680908], [300.083588, 95528.554688], [317.111359, 40588.722656], [414.297943, 6891.779297], [440.312683, 122714.023438], [458.321991, 4199.382812], [631.370728, 45309.960938], [673.378906, 8559.21875], [691.391846, 563482.0], [692.388489, 6620.479004]], "ms2_explained_intensity": 0.4712}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "601.395000", "EXACTMASS": "600.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O6/c1-19(4-7-29(40)41)23-5-6-24-30-25(9-12-33(23,24)3)32(2)11-8-21(14-20(32)15-27(30)38)35-13-10-28(39)37-26(31(42)43)16-22-17-34-18-36-22/h17-21,23-27,30,35,38H,4-16H2,1-3H3,(H,34,36)(H,37,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26?,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341692", "EXTRACTSCAN": "25", "SCANS": "25", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "25", "FORMULA": "C33H52N4O6", "INCHIAUX": "YAGVMWZUDCMZRB-LRRVABTDSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0ik9-1910002000-dd6cb25eff1e1f324066"}, "peaks": [[51.729851, 2332.304443], [56.541821, 2320.138916], [60.514912, 2556.96167], [66.821579, 10813.679688], [76.072517, 3211.184082], [81.070763, 4542.500977], [83.060722, 3481.080322], [84.788193, 3028.462158], [87.40303, 3546.012451], [90.055458, 4816.970215], [92.552208, 21404.787109], [93.070503, 4795.53418], [95.060547, 5989.3125], [95.085892, 8239.195312], [105.070068, 4113.672363], [107.085808, 6335.611328], [108.799873, 3095.354492], [109.101738, 6109.612305], [110.063744, 7552.851074], [110.07151, 178999.25], [110.079376, 3647.774902], [119.085533, 4130.651367], [121.101227, 7494.788574], [122.071152, 9097.673828], [133.101135, 6715.898926], [135.117096, 5885.425781], [138.066254, 5564.720703], [139.009827, 3023.631348], [145.076172, 3439.498535], [147.116745, 8146.98584], [149.132111, 4428.219727], [152.081543, 60941.773438], [156.063843, 6166.161133], [156.07663, 103139.8125], [156.089172, 6073.629883], [159.639313, 2974.952148], [161.132523, 4713.920898], [164.081131, 22233.818359], [175.147644, 5721.640137], [179.720779, 3085.963135], [180.075989, 27928.21875], [181.107697, 5627.677734], [192.077072, 5547.40918], [198.087112, 102549.75], [198.105255, 5876.737305], [210.086807, 58219.050781], [210.106247, 4427.707031], [215.180023, 3708.531982], [227.11351, 39614.941406], [355.262024, 6929.052246], [370.445587, 3373.273926], [386.306244, 6065.637695], [404.314148, 15615.844727], [464.336304, 47760.902344], [464.942596, 3730.17041], [583.387878, 4590.513672], [601.395142, 200243.515625]], "ms2_explained_intensity": 0.7414}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "601.396000", "EXACTMASS": "600.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O6/c1-19(4-7-29(40)41)23-5-6-24-30-25(9-12-33(23,24)3)32(2)11-8-21(14-20(32)15-27(30)38)35-13-10-28(39)37-26(31(42)43)16-22-17-34-18-36-22/h17-21,23-27,30,35,38H,4-16H2,1-3H3,(H,34,36)(H,37,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26?,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341693", "EXTRACTSCAN": "26", "SCANS": "26", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "26", "FORMULA": "C33H52N4O6", "INCHIAUX": "YAGVMWZUDCMZRB-LRRVABTDSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0w29-0900003000-b00c8c6e807c20637bd4"}, "peaks": [[63.31501, 2310.801758], [66.275414, 2786.576172], [66.82164, 17344.515625], [69.135162, 2517.59668], [71.248123, 2541.575928], [72.629379, 2814.193359], [79.055038, 3083.359375], [81.070343, 4825.123047], [83.592484, 3093.549072], [85.825653, 2776.048584], [90.055313, 5205.26416], [90.331528, 3135.279785], [92.552887, 16080.857422], [93.070351, 4773.162109], [95.0606, 9894.161133], [95.085953, 7893.904297], [100.080673, 3099.976807], [105.070229, 5709.104492], [106.065491, 5730.389648], [107.085953, 9905.457031], [109.101318, 7114.162109], [110.071533, 238602.765625], [110.079353, 7234.697754], [117.414543, 3119.161621], [119.08577, 9073.557617], [121.101212, 6063.542969], [122.071587, 5583.132324], [133.101135, 9313.197266], [135.116653, 7737.084473], [138.06601, 3912.824219], [147.11673, 10647.292969], [149.132721, 7944.604004], [152.081665, 95510.429688], [156.07663, 151577.03125], [159.116455, 6986.27832], [159.142899, 3295.672852], [161.132431, 7287.426758], [164.081589, 21347.115234], [173.132111, 3945.431152], [175.147873, 4654.941895], [180.076248, 35602.214844], [180.089233, 4097.035645], [181.108276, 8355.808594], [187.148331, 5035.598145], [192.077026, 5194.608398], [198.087173, 183438.453125], [209.10321, 5387.067383], [210.086731, 46917.117188], [211.14917, 4100.351074], [215.179779, 3439.285889], [227.1138, 26127.330078], [247.169296, 6176.41748], [313.217194, 5172.450195], [355.262512, 6526.306641], [357.27951, 6758.633789], [386.303955, 34507.996094], [409.863953, 3380.974365], [428.025024, 3406.161377], [446.326294, 21180.160156], [464.335571, 44694.65625], [583.386047, 23106.505859], [601.395264, 327219.5], [601.495605, 7439.897949], [602.395752, 4797.078613]], "ms2_explained_intensity": 0.73}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.385000", "EXACTMASS": "549.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N3O6/c1-17(6-9-25(35)36)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)34)33-23(27(37)38)5-4-14-32-28(31)39/h17-24,26,33-34H,4-16H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,39)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341694", "EXTRACTSCAN": "27", "SCANS": "27", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "27", "FORMULA": "C30H51N3O6", "INCHIAUX": "QHWXSIWZOULDSQ-VPCMREIJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0pc0-1911040000-518ffc744a660f0ef306"}, "peaks": [[55.055031, 8221.626953], [57.260632, 15508.842773], [59.152439, 11408.978516], [59.261799, 19578.001953], [61.153641, 27202.232422], [63.477459, 3412.577148], [63.818611, 2763.868896], [67.054939, 18878.152344], [69.070534, 5807.377441], [70.06218, 5374.794922], [70.065857, 122353.570312], [77.964897, 4090.108887], [79.05468, 14637.554688], [81.070473, 67928.0], [83.085892, 20193.478516], [85.065323, 5915.769531], [86.060509, 6162.187988], [88.074997, 3553.105713], [91.054764, 20201.123047], [92.547813, 6027.396973], [92.55423, 15850.088867], [93.070343, 44498.671875], [95.080482, 4671.175293], [95.085968, 76441.273438], [99.044167, 10107.266602], [101.059967, 11203.829102], [104.049629, 4234.981934], [105.07019, 50964.328125], [107.079117, 5129.35791], [107.085869, 77565.523438], [109.065071, 4657.1875], [109.101357, 71814.0], [113.05938, 4851.030273], [113.071152, 229589.890625], [113.077103, 3730.700195], [113.079308, 7638.522461], [114.055222, 32520.910156], [114.091339, 4828.99707], [115.078857, 4707.498535], [115.08683, 68538.320312], [116.070709, 44297.46875], [117.069603, 5480.342285], [118.065109, 5739.70752], [119.077744, 5734.657227], [119.085663, 78330.992188], [120.08094, 13831.450195], [121.09314, 5185.219238], [121.101257, 58701.148438], [123.080147, 4734.844238], [123.116829, 10586.569336], [127.075256, 8460.801758], [129.070145, 4465.45166], [129.102097, 4450.443848], [130.065125, 10012.18457], [131.060379, 5624.328125], [131.085419, 18197.453125], [133.101166, 75794.507812], [135.07991, 7305.52832], [135.116699, 85862.59375], [137.13237, 6926.39502], [141.065933, 7963.483887], [141.09082, 4029.175781], [142.050003, 6125.700684], [143.086197, 8877.272461], [145.076157, 25944.597656], [145.100845, 43615.226562], [146.060013, 6945.780273], [147.080109, 3801.51709], [147.116684, 107917.21875], [149.096207, 12960.270508], [149.132355, 73323.382812], [151.075211, 4775.51709], [153.091187, 6379.926758], [155.085419, 5839.138672], [157.100632, 14254.602539], [159.076263, 625305.625], [159.11644, 48761.242188], [161.096756, 4075.558838], [161.132187, 83723.992188], [163.111984, 9072.454102], [163.148071, 47688.355469], [165.090485, 6877.567383], [167.106461, 12552.447266], [169.100204, 19727.242188], [171.116699, 11788.99707], [173.095795, 4704.128906], [173.132553, 27575.519531], [175.111588, 18779.324219], [175.147781, 32126.894531], [176.102615, 91127.5625], [177.127502, 10360.976562], [177.163177, 10305.261719], [179.106369, 5982.32373], [181.122223, 13678.40625], [183.116806, 12366.100586], [185.081848, 18134.451172], [185.132446, 18537.777344], [187.148499, 28789.589844], [189.126755, 9724.460938], [189.163483, 19015.15625], [190.311905, 3479.892334], [191.106689, 3834.866699], [193.12233, 18415.384766], [195.137802, 23355.951172], [196.124634, 8158.859863], [197.131805, 11699.90918], [199.148331, 7773.545898], [201.127792, 3959.122559], [201.163422, 37028.339844], [203.142929, 12108.388672], [203.179749, 15720.314453], [207.137741, 17725.132812], [209.153381, 9514.892578], [211.148117, 37010.816406], [213.164307, 4963.275879], [215.144348, 6935.325195], [215.179138, 50869.5625], [217.194717, 10545.904297], [221.153412, 38137.664062], [225.163483, 18492.060547], [229.15892, 23029.695312], [229.194992, 15643.373047], [233.153046, 6424.506348], [235.169617, 14919.014648], [239.179123, 6923.548828], [243.173691, 10459.010742], [243.210449, 11750.735352], [244.890823, 4329.138184], [247.168884, 63066.859375], [249.184097, 13774.151367], [257.188965, 4564.923828], [257.226227, 7392.222168], [261.184692, 42609.769531], [275.200165, 33026.941406], [289.144501, 40852.269531], [289.21637, 6042.05127], [301.21521, 7020.856445], [307.154266, 48364.273438], [307.185516, 5300.337891], [311.273102, 9219.301758], [315.231232, 5710.615723], [317.922821, 3940.489746], [321.258057, 17432.767578], [339.26709, 16655.041016], [357.278137, 181454.6875], [374.306335, 13748.009766], [377.176117, 22717.013672], [392.31662, 4942.067871], [395.187561, 10742.943359], [413.196747, 22237.507812], [471.357544, 12561.500977], [472.341431, 21031.998047], [489.368225, 22542.916016], [490.352417, 8676.938477], [507.380493, 26375.511719], [515.347412, 293766.03125], [532.374329, 207099.125], [533.239502, 5530.068848], [533.357849, 344684.53125], [550.384827, 510492.78125]], "ms2_explained_intensity": 0.8519}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.385000", "EXACTMASS": "549.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N3O6/c1-17(6-9-25(35)36)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)34)33-23(27(37)38)5-4-14-32-28(31)39/h17-24,26,33-34H,4-16H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,39)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341695", "EXTRACTSCAN": "28", "SCANS": "28", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "28", "FORMULA": "C30H51N3O6", "INCHIAUX": "QHWXSIWZOULDSQ-VPCMREIJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0pb9-1911030000-e12b71aa5cccebf5a226"}, "peaks": [[58.252159, 2454.789551], [58.49794, 2378.324707], [61.150879, 3259.25293], [61.153568, 6159.532227], [67.055229, 3132.934326], [70.065887, 24650.064453], [81.070557, 8226.173828], [91.054787, 10959.498047], [92.552193, 13684.875977], [93.070396, 4956.73291], [95.086166, 8384.927734], [105.070503, 6747.230469], [107.086037, 9738.169922], [109.101646, 10748.833008], [113.071091, 45343.628906], [114.05526, 8527.624023], [115.086746, 13518.863281], [116.071083, 6565.356445], [117.057358, 6731.518066], [119.049637, 4509.605469], [119.085953, 12352.151367], [119.888062, 3074.856445], [121.101318, 8581.43457], [122.73877, 2811.039795], [130.066391, 2992.014893], [131.085831, 4294.088867], [133.101074, 6246.773926], [135.117203, 11685.004883], [145.101166, 3895.312256], [147.116806, 13280.790039], [149.132324, 9307.777344], [151.075714, 22274.949219], [153.157547, 2713.776855], [159.063644, 3631.339111], [159.076233, 156847.703125], [159.116913, 3820.317139], [161.132782, 9931.507812], [163.148819, 3866.771973], [176.102722, 52590.863281], [201.163071, 4647.813965], [208.111359, 20846.191406], [211.148178, 5304.171387], [215.180664, 7912.208984], [226.122971, 9682.453125], [247.168701, 6396.706543], [249.181885, 3230.516846], [261.185699, 4747.270996], [265.118561, 7875.552734], [304.546753, 2990.088135], [311.275818, 3737.544922], [324.299072, 3273.678711], [325.138977, 25824.365234], [357.27652, 19997.066406], [363.22699, 8180.55957], [392.321808, 3745.974609], [507.376648, 4274.661621], [515.344116, 3882.635986], [532.376892, 3782.419922], [533.355225, 33671.070312], [547.974365, 3046.220947], [550.385986, 130445.085938]], "ms2_explained_intensity": 0.7644}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "572.366000", "EXACTMASS": "549.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N3O6/c1-17(6-9-25(35)36)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)34)33-23(27(37)38)5-4-14-32-28(31)39/h17-24,26,33-34H,4-16H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,39)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341696", "EXTRACTSCAN": "29", "SCANS": "29", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "29", "FORMULA": "C30H51N3O6", "INCHIAUX": "QHWXSIWZOULDSQ-VPCMREIJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00fr-1400190000-74dfdefa62e3ba5ef2e6"}, "peaks": [[53.23032, 2343.659668], [58.817558, 6464.777344], [62.705021, 2894.184082], [63.596161, 8593.735352], [73.824257, 2652.291992], [76.818092, 2700.52124], [84.101913, 2739.011963], [92.548988, 16112.466797], [92.555656, 9576.348633], [104.582153, 3097.132812], [109.286507, 2995.596436], [137.609421, 3285.940918], [138.052444, 75293.890625], [138.062958, 4449.513672], [153.063278, 26987.478516], [181.058777, 16713.810547], [198.084869, 12030.157227], [214.437927, 3601.157715], [414.296692, 39507.539062], [483.355286, 7034.085449], [511.349548, 11135.445312], [512.333191, 4846.138184], [529.360535, 119903.046875], [554.348755, 5431.10791], [555.341858, 7082.800293], [572.365662, 164841.171875], [572.456726, 4441.081543]], "ms2_explained_intensity": 0.5734}, {"metadata": {"COMPOUND_NAME": "Epinephrine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "558.378000", "EXACTMASS": "557.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H51NO6/c1-19(5-10-30(39)40)23-7-8-24-31-25(12-14-33(23,24)3)32(2)13-11-22(16-21(32)17-28(31)37)34(4)18-29(38)20-6-9-26(35)27(36)15-20/h6,9,15,19,21-25,28-29,31,35-38H,5,7-8,10-14,16-18H2,1-4H3,(H,39,40)/t19-,21+,22?,23-,24+,25+,28-,29?,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341697", "EXTRACTSCAN": "30", "SCANS": "30", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "30", "FORMULA": "C33H51NO6", "INCHIAUX": "OTKZDSKUMWNHSX-ZTBLCBFYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0pb9-1900050000-b2915097e5f42c6d7f79"}, "peaks": [[54.727859, 2360.953613], [60.527512, 2281.158447], [62.039001, 3130.46875], [62.04192, 9091.595703], [63.02644, 2472.893799], [65.856323, 2732.196777], [81.070587, 3953.789795], [91.054832, 10887.621094], [92.548714, 6745.797852], [92.554619, 6860.447266], [93.070213, 4768.899414], [95.049393, 4279.084473], [95.086189, 3904.023193], [100.942062, 3681.586182], [105.070374, 5899.678711], [107.085983, 6032.207031], [109.06485, 3041.896973], [109.102341, 3397.445068], [110.752121, 2626.997803], [119.049149, 7260.246094], [119.08596, 10275.552734], [121.101219, 4648.223145], [121.551567, 2597.859375], [131.085373, 3851.229248], [133.101242, 8073.529785], [140.974869, 2816.089844], [145.101303, 9480.319336], [147.116837, 8016.117676], [151.062408, 2850.035156], [151.064346, 2037.283569], [151.075134, 163268.15625], [151.08757, 5928.016113], [157.101395, 5778.307129], [157.320801, 3155.868408], [157.84288, 3063.720947], [159.117279, 12400.445312], [161.132446, 4105.93457], [168.1017, 26996.785156], [171.116623, 4978.436035], [185.133209, 4990.084473], [187.148132, 3516.187744], [197.133804, 3249.641113], [199.148575, 7250.638184], [213.163773, 6039.750977], [227.143112, 5053.016602], [227.180145, 4934.837402], [239.179855, 8725.702148], [288.55365, 3314.784424], [355.262024, 15555.932617], [414.298645, 3501.256592], [417.905273, 3071.334717], [522.359314, 4710.741211], [540.367554, 10941.240234], [558.379333, 178110.8125]], "ms2_explained_intensity": 0.6118}, {"metadata": {"COMPOUND_NAME": "Epinephrine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "558.378000", "EXACTMASS": "557.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H51NO6/c1-19(5-10-30(39)40)23-7-8-24-31-25(12-14-33(23,24)3)32(2)13-11-22(16-21(32)17-28(31)37)34(4)18-29(38)20-6-9-26(35)27(36)15-20/h6,9,15,19,21-25,28-29,31,35-38H,5,7-8,10-14,16-18H2,1-4H3,(H,39,40)/t19-,21+,22?,23-,24+,25+,28-,29?,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341698", "EXTRACTSCAN": "31", "SCANS": "31", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "31", "FORMULA": "C33H51NO6", "INCHIAUX": "OTKZDSKUMWNHSX-ZTBLCBFYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0zfr-1910030000-39478d598108a4f6e7c0"}, "peaks": [[55.018608, 2977.459717], [55.055111, 4265.019531], [58.039322, 4579.169434], [60.040699, 10183.037109], [62.03904, 5461.414062], [62.041931, 14412.989258], [67.054863, 8451.835938], [69.695763, 2836.817383], [72.595306, 3021.259277], [79.054893, 7501.729492], [81.070549, 28865.253906], [83.086067, 6395.819336], [85.065323, 3269.375244], [91.05468, 43554.011719], [92.551941, 27398.681641], [93.070396, 22770.423828], [95.049316, 9718.580078], [95.086037, 38448.964844], [99.044228, 5935.753906], [101.060081, 4926.819336], [105.070183, 25879.65625], [107.085793, 36142.003906], [109.101433, 32934.34375], [114.184776, 2833.589111], [117.070061, 3327.567871], [119.049217, 48018.675781], [119.085823, 42126.949219], [121.064903, 4393.861328], [121.101402, 32878.230469], [122.303917, 3459.287842], [123.080254, 7175.066406], [123.116676, 9063.439453], [131.085587, 13067.930664], [133.101318, 33858.324219], [135.079697, 4700.816406], [135.116653, 39111.960938], [136.051239, 6879.318848], [137.059723, 34074.449219], [137.096344, 3271.991699], [145.10083, 20691.248047], [147.116684, 51552.988281], [149.0961, 3442.829834], [149.132339, 29628.476562], [151.075226, 546382.375], [153.09053, 4970.597656], [153.361389, 3497.629639], [155.085663, 4026.037842], [157.101089, 4618.268066], [159.116791, 22040.132812], [161.132263, 32572.332031], [163.111374, 3782.401367], [163.14769, 13909.171875], [166.085815, 4107.336914], [167.106537, 7943.581543], [169.101227, 8863.71875], [171.116486, 4723.998047], [173.131897, 14578.166992], [175.14769, 15044.915039], [177.127563, 4785.368652], [181.122452, 5951.245605], [183.116455, 6145.822754], [184.096619, 133764.015625], [185.132202, 4749.973633], [187.148071, 14568.335938], [189.127289, 3281.067139], [189.163239, 8285.037109], [193.12294, 7373.899902], [195.138382, 9582.742188], [197.131546, 3539.37793], [199.147903, 4200.180664], [201.163589, 17484.0625], [203.143341, 4944.211914], [203.178513, 3574.892334], [207.137863, 7967.819336], [208.940002, 3581.307373], [211.148483, 9509.782227], [215.179199, 26625.824219], [217.19516, 3742.812012], [221.153412, 12288.292969], [225.163513, 7068.847656], [229.157959, 7219.882812], [229.195297, 10244.275391], [235.169693, 6577.134277], [243.210632, 6361.911133], [247.168671, 18639.648438], [248.438492, 3516.021729], [249.184509, 4140.37207], [261.184967, 7731.604004], [275.200439, 13286.086914], [292.161438, 3200.723633], [321.258209, 6489.49707], [332.473999, 3774.92627], [339.268555, 5613.742676], [357.278229, 61131.546875], [372.289398, 7945.04248], [386.305817, 15349.611328], [390.299133, 6137.602539], [522.356812, 70278.507812], [540.284485, 5632.782715], [540.367676, 192911.34375], [558.378296, 255170.6875]], "ms2_explained_intensity": 0.8531}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.390000", "EXACTMASS": "536.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O6/c1-17(4-9-26(35)36)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(14-18(29)15-25(27)34)32-24(28(37)38)8-5-20(33)16-31/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341699", "EXTRACTSCAN": "32", "SCANS": "32", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "32", "INCHIAUX": "QOTNCXKFSSUJDO-DKHDDNBWSA-N", "FORMULA": "C30H52N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-2700090000-8d867daf13151b41df83"}, "peaks": [[57.708649, 2475.637207], [59.709839, 13307.078125], [73.347168, 2614.555664], [79.054893, 4129.213379], [81.070297, 6290.142578], [82.065689, 14760.265625], [92.550201, 15214.262695], [93.070343, 6305.456543], [95.085991, 9509.174805], [100.076019, 14934.617188], [105.070053, 7080.852539], [107.086113, 8775.84668], [109.101593, 9181.291016], [119.08593, 9758.819336], [121.10144, 7972.28125], [128.070602, 59485.882812], [133.101273, 9441.959961], [135.116943, 8277.177734], [145.096924, 23719.154297], [146.081451, 4810.685059], [147.117142, 13546.813477], [149.132507, 6734.878418], [158.859344, 2588.853516], [159.117004, 3675.939697], [161.132385, 8456.708984], [163.107361, 23589.6875], [163.14679, 2957.959473], [175.148102, 6721.34668], [201.162949, 4164.624512], [221.153152, 3419.52002], [233.828644, 2930.360352], [247.168701, 4513.745117], [275.201721, 4114.335938], [310.259888, 3245.092773], [350.211487, 3635.781494], [352.514435, 2799.25], [357.279175, 8741.81543], [500.550385, 2818.961426], [501.368805, 6389.558105], [519.378418, 37305.300781], [537.390747, 237056.515625], [557.960632, 3157.501465]], "ms2_explained_intensity": 0.5481}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.390000", "EXACTMASS": "536.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O6/c1-17(4-9-26(35)36)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(14-18(29)15-25(27)34)32-24(28(37)38)8-5-20(33)16-31/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341700", "EXTRACTSCAN": "33", "SCANS": "33", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "33", "INCHIAUX": "QOTNCXKFSSUJDO-DKHDDNBWSA-N", "FORMULA": "C30H52N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-2910060000-32854544951187ba2b55"}, "peaks": [[51.427238, 2535.990967], [54.083279, 2885.397705], [55.054989, 3097.746582], [57.82719, 2782.930908], [59.709801, 18928.740234], [61.867279, 2427.79248], [65.541702, 2739.580811], [67.054764, 6644.489258], [81.070389, 12152.427734], [82.065681, 36549.167969], [83.086037, 3566.879639], [84.081413, 4552.454102], [85.065407, 2840.601562], [89.455162, 3283.251953], [91.054337, 3374.987549], [91.179237, 2638.011719], [92.549088, 10034.637695], [92.555267, 5059.100098], [93.070374, 12815.208984], [94.169571, 2602.662354], [95.085983, 11251.867188], [97.136223, 2540.86792], [99.043983, 3683.611572], [99.091713, 3818.681885], [100.075974, 29076.40625], [105.069962, 10158.007812], [107.08564, 16211.538086], [109.10154, 17254.654297], [115.729172, 2803.555176], [119.085617, 17929.945312], [121.10112, 16058.782227], [128.070633, 106439.460938], [131.086044, 4456.067383], [133.101089, 17824.214844], [135.116623, 14090.107422], [137.561752, 2956.55542], [145.096832, 46160.855469], [146.002945, 2745.639893], [146.08075, 17967.398438], [147.11647, 23499.449219], [147.910492, 2633.647705], [149.096771, 4387.172852], [149.132477, 13698.283203], [159.11676, 9338.599609], [159.505508, 3025.550049], [161.132462, 16537.542969], [163.107681, 56458.09375], [163.148193, 8367.803711], [171.202133, 3092.686035], [172.208847, 3185.220215], [173.133514, 4371.274902], [175.14827, 8605.910156], [187.148178, 8715.204102], [193.121414, 4661.776855], [195.137985, 4494.637695], [201.16362, 9048.953125], [209.155319, 3385.10498], [211.14798, 5752.902344], [215.179703, 10507.760742], [219.135788, 4248.033203], [221.154251, 6683.425781], [229.159348, 4448.390625], [247.169342, 11187.391602], [261.184326, 3875.229492], [275.199036, 6105.922852], [297.081146, 2978.870117], [343.629242, 3444.79126], [357.278961, 15694.416016], [425.119507, 3296.659912], [519.376892, 11683.28418], [527.182129, 3488.851318], [527.964661, 3236.117432], [537.389221, 357971.28125]], "ms2_explained_intensity": 0.603}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.390000", "EXACTMASS": "536.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O6/c1-17(4-9-26(35)36)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(14-18(29)15-25(27)34)32-16-20(33)5-8-24(31)28(37)38/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341701", "EXTRACTSCAN": "34", "SCANS": "34", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "34", "INCHIAUX": "LWRPOGSSKKQPFB-DKHDDNBWSA-N", "FORMULA": "C30H52N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-2700090000-8d867daf13151b41df83"}, "peaks": [[57.708649, 2475.637207], [59.709839, 13307.078125], [73.347168, 2614.555664], [79.054893, 4129.213379], [81.070297, 6290.142578], [82.065689, 14760.265625], [92.550201, 15214.262695], [93.070343, 6305.456543], [95.085991, 9509.174805], [100.076019, 14934.617188], [105.070053, 7080.852539], [107.086113, 8775.84668], [109.101593, 9181.291016], [119.08593, 9758.819336], [121.10144, 7972.28125], [128.070602, 59485.882812], [133.101273, 9441.959961], [135.116943, 8277.177734], [145.096924, 23719.154297], [146.081451, 4810.685059], [147.117142, 13546.813477], [149.132507, 6734.878418], [158.859344, 2588.853516], [159.117004, 3675.939697], [161.132385, 8456.708984], [163.107361, 23589.6875], [163.14679, 2957.959473], [175.148102, 6721.34668], [201.162949, 4164.624512], [221.153152, 3419.52002], [233.828644, 2930.360352], [247.168701, 4513.745117], [275.201721, 4114.335938], [310.259888, 3245.092773], [350.211487, 3635.781494], [352.514435, 2799.25], [357.279175, 8741.81543], [500.550385, 2818.961426], [501.368805, 6389.558105], [519.378418, 37305.300781], [537.390747, 237056.515625], [557.960632, 3157.501465]], "ms2_explained_intensity": 0.5481}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.390000", "EXACTMASS": "536.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O6/c1-17(4-9-26(35)36)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(14-18(29)15-25(27)34)32-16-20(33)5-8-24(31)28(37)38/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341702", "EXTRACTSCAN": "35", "SCANS": "35", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "35", "INCHIAUX": "LWRPOGSSKKQPFB-DKHDDNBWSA-N", "FORMULA": "C30H52N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-2910060000-32854544951187ba2b55"}, "peaks": [[51.427238, 2535.990967], [54.083279, 2885.397705], [55.054989, 3097.746582], [57.82719, 2782.930908], [59.709801, 18928.740234], [61.867279, 2427.79248], [65.541702, 2739.580811], [67.054764, 6644.489258], [81.070389, 12152.427734], [82.065681, 36549.167969], [83.086037, 3566.879639], [84.081413, 4552.454102], [85.065407, 2840.601562], [89.455162, 3283.251953], [91.054337, 3374.987549], [91.179237, 2638.011719], [92.549088, 10034.637695], [92.555267, 5059.100098], [93.070374, 12815.208984], [94.169571, 2602.662354], [95.085983, 11251.867188], [97.136223, 2540.86792], [99.043983, 3683.611572], [99.091713, 3818.681885], [100.075974, 29076.40625], [105.069962, 10158.007812], [107.08564, 16211.538086], [109.10154, 17254.654297], [115.729172, 2803.555176], [119.085617, 17929.945312], [121.10112, 16058.782227], [128.070633, 106439.460938], [131.086044, 4456.067383], [133.101089, 17824.214844], [135.116623, 14090.107422], [137.561752, 2956.55542], [145.096832, 46160.855469], [146.002945, 2745.639893], [146.08075, 17967.398438], [147.11647, 23499.449219], [147.910492, 2633.647705], [149.096771, 4387.172852], [149.132477, 13698.283203], [159.11676, 9338.599609], [159.505508, 3025.550049], [161.132462, 16537.542969], [163.107681, 56458.09375], [163.148193, 8367.803711], [171.202133, 3092.686035], [172.208847, 3185.220215], [173.133514, 4371.274902], [175.14827, 8605.910156], [187.148178, 8715.204102], [193.121414, 4661.776855], [195.137985, 4494.637695], [201.16362, 9048.953125], [209.155319, 3385.10498], [211.14798, 5752.902344], [215.179703, 10507.760742], [219.135788, 4248.033203], [221.154251, 6683.425781], [229.159348, 4448.390625], [247.169342, 11187.391602], [261.184326, 3875.229492], [275.199036, 6105.922852], [297.081146, 2978.870117], [343.629242, 3444.79126], [357.278961, 15694.416016], [425.119507, 3296.659912], [519.376892, 11683.28418], [527.182129, 3488.851318], [527.964661, 3236.117432], [537.389221, 357971.28125]], "ms2_explained_intensity": 0.603}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.415000", "EXACTMASS": "518.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C31H54N2O4/c1-20(8-11-28(36)37)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(18-22(30)19-27(29)35)33-17-7-5-6-16-32-21(2)34/h20,22-27,29,33,35H,5-19H2,1-4H3,(H,32,34)(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341703", "EXTRACTSCAN": "36", "SCANS": "36", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "36", "FORMULA": "C31H54N2O4", "INCHIAUX": "CFMCDRDTVJRDRQ-QVOFQNICSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-014i-2710090000-dfb20bb2e8def037245e"}, "peaks": [[55.054981, 260529.6875], [55.711529, 703060.6875], [57.70948, 332628.96875], [57.71265, 2667879.25], [60.045101, 155469.921875], [65.039436, 57300.660156], [67.054916, 539268.375], [68.835167, 50143.996094], [69.070587, 531933.375], [72.041801, 71669.828125], [72.045082, 744492.875], [73.003899, 56631.804688], [78.095238, 58864.777344], [79.054863, 455322.71875], [81.07045, 1374068.125], [83.08606, 459832.53125], [84.081177, 139232.796875], [85.065224, 195142.09375], [86.096947, 5886963.5], [86.101357, 64250.8125], [86.102524, 59958.351562], [91.054604, 343159.1875], [92.548973, 204925.453125], [92.55526, 126073.453125], [93.070358, 1111248.75], [95.04966, 61627.277344], [95.085953, 1854636.625], [97.065468, 52108.0625], [97.101349, 75590.984375], [99.044342, 216228.453125], [101.060059, 302842.625], [103.123306, 86769.40625], [105.070122, 1215135.25], [105.07692, 94547.273438], [107.085777, 1897104.25], [107.091911, 49227.300781], [109.06501, 142460.0], [109.101433, 1809118.25], [109.325821, 62909.980469], [117.070221, 140087.625], [119.085617, 1914675.125], [119.0942, 98052.804688], [121.101257, 1709643.875], [123.080704, 181594.765625], [123.116653, 369699.96875], [126.091209, 67722.554688], [127.075256, 165010.359375], [128.106964, 8684240.0], [129.851105, 94670.671875], [131.085434, 569198.125], [133.101059, 1735073.625], [135.080597, 135384.96875], [135.116684, 1639989.5], [137.096344, 76649.148438], [137.132309, 81352.898438], [139.075089, 68818.421875], [143.085693, 197206.09375], [145.101868, 883187.25], [145.133347, 18093788.0], [147.116608, 2364153.0], [147.128296, 133122.25], [149.09581, 258261.125], [149.132339, 1357778.5], [153.090927, 141767.6875], [155.085297, 92732.5625], [157.101425, 268985.59375], [159.116562, 951804.9375], [161.096176, 104329.265625], [161.132202, 1527109.125], [163.111465, 214758.265625], [163.148071, 580355.75], [165.090149, 93813.953125], [167.106628, 168686.078125], [169.101456, 282265.125], [171.116577, 203236.0], [173.095825, 88523.984375], [173.13205, 559130.6875], [175.111694, 255527.3125], [175.147903, 750726.5], [177.091049, 76805.5625], [177.127563, 294373.65625], [177.163391, 178489.625], [179.106216, 121939.328125], [181.122131, 199454.765625], [183.116684, 220905.296875], [183.148392, 71507.164062], [185.132492, 335032.21875], [187.110901, 87294.320312], [187.14801, 670167.9375], [189.128021, 133068.6875], [189.163773, 305309.15625], [193.122574, 320386.59375], [195.138062, 343846.65625], [196.12439, 120538.6875], [197.132782, 192432.265625], [199.147964, 146442.1875], [201.163193, 718978.3125], [203.143127, 290915.28125], [203.179672, 252730.15625], [207.138, 224786.171875], [209.153366, 161177.796875], [211.147797, 744200.5], [213.163727, 79338.914062], [215.143295, 92382.0625], [215.179199, 822826.6875], [217.159073, 67074.601562], [217.194916, 191871.28125], [219.139587, 88878.117188], [221.153763, 546071.6875], [223.16954, 72939.875], [225.163315, 244101.46875], [229.158478, 267364.03125], [229.194778, 214759.53125], [235.168457, 301800.5625], [239.17952, 113995.328125], [243.174606, 134132.296875], [243.209854, 155906.671875], [246.758636, 62363.53125], [247.168549, 777270.4375], [249.184784, 175615.1875], [255.209869, 64198.355469], [257.225464, 89738.742188], [261.18457, 437998.03125], [263.200287, 87553.960938], [275.19989, 368247.03125], [301.215668, 84252.84375], [311.270721, 120076.835938], [315.230133, 101878.007812], [321.259064, 142344.15625], [339.265564, 100341.078125], [357.279114, 657843.0625], [442.368225, 78677.664062], [501.404266, 13999597.0], [502.412628, 109973.59375], [519.206238, 131847.625], [519.254333, 324056.6875], [519.285828, 280497.0], [519.414856, 50043172.0], [519.544495, 276005.25], [519.575012, 368031.96875], [520.420105, 356134.65625]], "ms2_explained_intensity": 0.6135}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.416000", "EXACTMASS": "518.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C31H54N2O4/c1-20(8-11-28(36)37)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(18-22(30)19-27(29)35)33-17-7-5-6-16-32-21(2)34/h20,22-27,29,33,35H,5-19H2,1-4H3,(H,32,34)(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341704", "EXTRACTSCAN": "37", "SCANS": "37", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "37", "FORMULA": "C31H54N2O4", "INCHIAUX": "CFMCDRDTVJRDRQ-QVOFQNICSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-014i-2700090000-40ea3e3c14e880b80d9c"}, "peaks": [[52.966572, 64262.0625], [55.055061, 125824.453125], [57.709492, 114184.75], [57.712639, 1349753.875], [60.045219, 91153.945312], [62.651798, 71657.132812], [67.054993, 221784.640625], [68.070862, 61977.40625], [69.070473, 225866.09375], [72.044937, 249299.75], [77.745659, 77099.804688], [79.054688, 128271.195312], [81.070427, 521540.78125], [83.086082, 140592.390625], [85.065224, 133206.4375], [86.096977, 2637259.75], [87.07193, 60457.445312], [91.054749, 168322.625], [92.551643, 378559.96875], [93.070343, 414648.84375], [95.035896, 81816.640625], [95.08596, 703566.3125], [98.303169, 69275.1875], [101.06057, 103447.007812], [105.070229, 504810.09375], [107.085831, 636594.875], [109.10154, 649058.625], [119.085579, 627818.25], [121.101257, 683151.5625], [123.116814, 123240.867188], [128.107025, 3667169.0], [129.850845, 96997.710938], [131.085449, 158089.765625], [133.101013, 714967.8125], [135.116699, 551977.125], [145.101227, 314869.125], [145.133392, 7796777.0], [147.116837, 966827.4375], [149.13237, 561874.6875], [153.090775, 110937.148438], [157.101273, 100603.984375], [159.116882, 383432.375], [161.132324, 536055.75], [163.148102, 266756.0625], [171.116898, 122376.164062], [173.132584, 166833.0625], [175.148102, 320905.4375], [177.127563, 111190.414062], [181.122543, 153587.125], [183.116409, 114065.023438], [185.131836, 139259.765625], [187.147842, 290500.8125], [189.163544, 102157.5625], [195.138565, 96097.46875], [196.124557, 83735.273438], [201.163727, 263558.8125], [203.143478, 99043.375], [211.148346, 215465.46875], [215.179718, 336157.34375], [221.153427, 183942.3125], [225.162903, 123904.664062], [229.157791, 113407.625], [235.169479, 94451.734375], [243.177917, 80360.429688], [247.169174, 269113.5625], [261.185425, 215237.703125], [267.10379, 79876.929688], [286.431976, 88778.265625], [357.278046, 433017.875], [371.829437, 80765.609375], [501.405762, 813943.375], [519.205566, 95599.273438], [519.415039, 24670798.0], [519.5755, 200559.546875], [520.418701, 196386.421875]], "ms2_explained_intensity": 0.5139}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.342000", "EXACTMASS": "521.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H47NO7/c1-16(5-8-25(33)34)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(13-18(28)14-24(26)32)30-23(27(35)36)15-37-17(2)31/h16,18-24,26,30,32H,5-15H2,1-4H3,(H,33,34)(H,35,36)/t16-,18+,19?,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341705", "EXTRACTSCAN": "38", "SCANS": "38", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "38", "FORMULA": "C29H47NO7", "INCHIAUX": "SJIUNMUBSLNKMP-IXGZUFJNSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0k92-2931020000-1539ecacc20dba504a36"}, "peaks": [[50.004532, 7653.371582], [55.055038, 15606.641602], [55.07692, 5836.773438], [56.03677, 29301.001953], [57.091648, 5931.977051], [58.037891, 21589.931641], [60.045059, 22031.408203], [67.055, 55183.046875], [69.070717, 15075.681641], [79.054764, 31473.486328], [81.070488, 109914.539062], [83.086082, 47335.839844], [85.065483, 16642.96875], [88.039803, 161045.359375], [91.05481, 56401.546875], [92.550926, 57457.832031], [93.070419, 97594.710938], [95.080368, 12629.513672], [95.085991, 163407.453125], [99.044403, 12337.463867], [101.059898, 16414.654297], [102.055183, 18324.865234], [103.054657, 7996.453125], [105.033569, 10264.300781], [105.070168, 94714.101562], [106.050217, 120886.265625], [107.079063, 11944.860352], [107.08577, 155679.421875], [109.065041, 11285.196289], [109.101448, 140602.84375], [117.057533, 14273.260742], [117.069458, 9677.21582], [119.085663, 136436.140625], [119.740982, 7830.153809], [121.101082, 114455.03125], [123.080688, 11548.088867], [123.116867, 36694.238281], [127.075546, 13129.832031], [130.049805, 57483.664062], [130.06424, 8078.739746], [131.033905, 18378.042969], [131.060104, 15296.060547], [131.085617, 38052.757812], [132.080704, 20088.068359], [133.100998, 158555.203125], [135.080322, 15451.152344], [135.11673, 159492.46875], [139.074768, 10318.983398], [141.500443, 7511.233887], [143.08519, 13304.943359], [145.101151, 73811.375], [147.116684, 159251.0], [148.060257, 515904.84375], [148.077652, 10253.475586], [149.095642, 11372.663086], [149.132324, 139756.140625], [153.090622, 17677.804688], [157.101242, 22035.236328], [159.117004, 71744.679688], [161.095688, 10903.573242], [161.132263, 146259.765625], [163.147797, 71841.390625], [165.091232, 9909.643555], [167.106094, 22497.734375], [169.101074, 33341.179688], [170.071457, 10110.855469], [171.116943, 31093.826172], [173.131668, 36461.996094], [175.111496, 25208.603516], [175.147873, 77688.015625], [175.162247, 10926.077148], [177.127197, 20563.648438], [177.163544, 35396.039062], [179.106476, 11822.610352], [181.100677, 16312.426758], [181.122177, 28742.255859], [183.116364, 13716.607422], [185.132614, 25046.917969], [187.111176, 8300.56543], [187.147552, 51421.339844], [189.127396, 11632.19043], [189.16391, 34248.355469], [193.122223, 41155.285156], [195.137726, 47210.578125], [197.132019, 15984.087891], [199.147552, 26767.669922], [201.162964, 77489.296875], [203.143051, 24608.507812], [203.178558, 39569.167969], [205.159225, 9678.801758], [207.137695, 36502.300781], [208.111938, 50309.757812], [209.154419, 9610.693359], [211.147858, 61405.882812], [213.16301, 10506.887695], [215.143707, 9628.209961], [215.179123, 114381.140625], [217.195328, 29173.144531], [221.153122, 87123.335938], [225.163681, 25618.921875], [226.121735, 17172.636719], [227.179672, 8660.398438], [229.158478, 31120.429688], [229.194946, 34729.921875], [233.152573, 14602.348633], [235.169083, 45510.664062], [238.123413, 11320.115234], [239.178268, 12230.292969], [241.859009, 8378.261719], [243.173279, 13588.330078], [243.20993, 35147.699219], [245.155151, 9850.405273], [247.168839, 102060.804688], [249.184433, 31314.296875], [257.189545, 12250.736328], [257.225586, 17385.847656], [261.184265, 56138.230469], [265.192993, 10995.245117], [275.199615, 69404.109375], [289.21582, 11653.06543], [301.216644, 13078.234375], [311.271912, 18413.720703], [321.257355, 46040.683594], [339.267517, 34069.691406], [357.278137, 408563.375], [375.858215, 8061.647949], [422.254211, 8129.291504], [444.311035, 86101.390625], [445.232697, 9900.914062], [458.326141, 17432.125], [486.319366, 28491.8125], [504.33139, 559360.125], [522.267029, 121373.742188], [522.341187, 399628.28125]], "ms2_explained_intensity": 0.8805}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.342000", "EXACTMASS": "521.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H47NO7/c1-16(5-8-25(33)34)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(13-18(28)14-24(26)32)30-23(27(35)36)15-37-17(2)31/h16,18-24,26,30,32H,5-15H2,1-4H3,(H,33,34)(H,35,36)/t16-,18+,19?,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341706", "EXTRACTSCAN": "39", "SCANS": "39", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "39", "FORMULA": "C29H47NO7", "INCHIAUX": "SJIUNMUBSLNKMP-IXGZUFJNSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0aba-2921010000-9948b21bd45d673071ca"}, "peaks": [[50.282349, 3303.592285], [53.819981, 3178.09668], [55.054951, 7886.694824], [56.73452, 3512.306885], [58.035049, 6267.774414], [58.037819, 14870.814453], [60.045059, 13449.116211], [67.054817, 14055.272461], [69.070518, 8385.476562], [79.05471, 16730.255859], [81.070457, 40751.972656], [83.049461, 3805.838623], [83.086014, 16463.304688], [84.515747, 3617.996582], [85.065331, 5657.491211], [88.034592, 6366.53418], [88.039757, 100674.90625], [91.054672, 11613.90918], [92.54937, 20367.068359], [92.555679, 7624.496582], [93.07029, 31678.650391], [95.085854, 56014.289062], [96.399818, 3914.138184], [99.044243, 7815.279297], [101.059807, 13291.331055], [102.054993, 9697.207031], [105.070053, 43249.898438], [106.050041, 80844.523438], [107.085777, 59044.253906], [109.101288, 60743.09375], [119.085503, 48802.460938], [120.080406, 5937.37793], [121.093102, 5706.116211], [121.101173, 55352.238281], [123.080711, 4464.999023], [123.117363, 9881.891602], [127.074669, 7396.492188], [129.175232, 3860.280762], [130.049652, 36964.785156], [131.033768, 16911.466797], [131.085037, 11428.649414], [133.101059, 51870.527344], [135.079849, 4501.007812], [135.116669, 61925.335938], [137.09613, 4153.395996], [145.100983, 29855.082031], [147.091705, 4165.493164], [147.116577, 73882.007812], [148.060165, 284666.875], [149.096405, 9451.260742], [149.132233, 51331.011719], [153.09108, 5711.583008], [157.10112, 7612.043457], [159.116745, 33201.433594], [161.132217, 53760.871094], [163.11174, 5494.724121], [163.147736, 39234.363281], [167.105774, 5577.644531], [169.100876, 9321.514648], [171.115265, 7235.630371], [173.095779, 5992.432129], [173.132599, 18263.882812], [175.111389, 11469.256836], [175.148315, 29514.890625], [177.127304, 10749.828125], [177.162964, 10119.401367], [181.122177, 15680.139648], [183.11644, 10271.185547], [185.13237, 12170.27832], [187.147507, 22593.828125], [189.12706, 7063.168945], [189.163483, 13980.136719], [193.121765, 23092.253906], [195.1371, 20167.716797], [197.132614, 7260.957031], [199.148239, 6154.900391], [201.163422, 30653.462891], [203.142242, 10340.158203], [203.17923, 7920.117676], [205.157867, 4688.632812], [207.137543, 14091.577148], [209.152237, 7307.495605], [211.147766, 21565.294922], [215.179077, 43965.75], [217.194275, 9624.081055], [221.153214, 25731.755859], [223.169205, 8452.296875], [225.163742, 17288.466797], [229.158432, 17439.660156], [229.19429, 16082.49707], [233.154022, 6740.878418], [235.167603, 19692.513672], [239.177017, 5229.880371], [243.17337, 7291.418457], [243.210648, 12168.320312], [247.169052, 46133.289062], [249.184036, 7923.969238], [257.226135, 4695.231445], [261.184296, 47698.691406], [261.542816, 4319.067871], [275.200684, 30715.660156], [311.273926, 19163.179688], [321.256226, 18929.466797], [339.267853, 23101.269531], [357.277985, 219679.171875], [448.877655, 5014.339355], [472.230591, 4678.870605], [504.329346, 28734.244141], [522.34137, 271693.3125]], "ms2_explained_intensity": 0.8625}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.373000", "EXACTMASS": "511.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(14-16-32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-19-28(35)21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28?,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341707", "EXTRACTSCAN": "40", "SCANS": "40", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "40", "FORMULA": "C32H49NO4", "INCHIAUX": "ZXETUGMEWSECGZ-MFBBCLETSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0229-1910030000-ebd51aa703583b40546b"}, "peaks": [[53.383129, 28679.535156], [54.928909, 92630.101562], [55.055, 97461.265625], [56.927189, 60820.316406], [56.93021, 604028.5], [67.052528, 27508.841797], [67.054993, 303401.34375], [69.070419, 106884.671875], [77.039467, 46994.476562], [79.054771, 170675.15625], [81.07045, 700695.25], [83.049538, 68361.773438], [83.08609, 181999.421875], [85.065224, 110219.640625], [88.815178, 32619.601562], [91.05468, 299297.75], [92.549347, 189683.578125], [93.070358, 785011.0], [95.04985, 68208.976562], [95.080338, 65147.992188], [95.086021, 921426.8125], [99.044441, 106755.679688], [101.059883, 115088.9375], [103.054626, 758817.4375], [105.070198, 630863.6875], [107.085823, 798591.0625], [109.065117, 56351.296875], [109.101402, 876451.625], [117.069611, 51128.046875], [119.077621, 71746.257812], [119.085701, 862962.0], [120.080917, 14144193.0], [121.101303, 913131.0625], [123.08036, 74088.195312], [123.117157, 145946.390625], [127.075157, 77248.0], [131.085678, 238326.6875], [133.10112, 855295.375], [134.096497, 56863.582031], [135.080414, 91375.921875], [135.11673, 838682.875], [137.793198, 36942.203125], [138.091248, 926158.0], [143.085205, 120797.851562], [145.101059, 389746.09375], [147.105377, 77362.820312], [147.116699, 1135893.625], [149.09613, 90043.804688], [149.132385, 632466.0625], [151.110611, 37775.527344], [153.090912, 70482.257812], [157.101028, 139704.09375], [159.116745, 518323.25], [160.112137, 122920.875], [161.096313, 47516.363281], [161.132278, 730679.3125], [163.11171, 132187.984375], [163.148148, 413364.875], [167.10611, 78631.664062], [169.101562, 203150.375], [171.117371, 99502.359375], [173.132385, 278908.125], [175.112656, 84055.3125], [175.147552, 400660.375], [177.126831, 104300.882812], [177.163849, 49233.570312], [179.106522, 95087.976562], [181.122284, 93936.328125], [183.116882, 162400.859375], [185.132477, 148405.046875], [187.148087, 316431.8125], [189.128021, 95881.367188], [189.163879, 135458.875], [191.106522, 42836.785156], [191.142761, 47470.585938], [193.122498, 191755.3125], [195.137558, 141985.6875], [196.124756, 43725.261719], [197.132248, 109088.671875], [199.148315, 155416.546875], [201.163834, 480104.1875], [203.143738, 97846.039062], [203.17955, 130176.460938], [207.138306, 152254.875], [208.09198, 40008.386719], [209.115479, 50031.175781], [211.147598, 412381.46875], [213.16394, 52359.925781], [215.179016, 446898.84375], [217.195282, 130296.578125], [221.152664, 220170.625], [223.16893, 75290.429688], [225.163589, 187925.3125], [229.158478, 131815.0], [229.194901, 181652.03125], [233.154221, 83967.492188], [233.775986, 47562.175781], [235.168533, 179062.953125], [243.175186, 90771.234375], [243.21051, 132388.328125], [247.169235, 415130.125], [249.184174, 75041.1875], [261.184631, 397502.875], [275.200104, 161130.921875], [301.213287, 65250.730469], [311.27298, 133125.5], [316.774628, 45850.386719], [321.257843, 114338.070312], [339.267914, 132418.28125], [357.277466, 867212.625], [357.319275, 55580.363281], [381.371307, 40911.207031], [469.481232, 39095.179688], [476.351379, 105466.3125], [494.361969, 1726849.0], [512.372803, 11486196.0]], "ms2_explained_intensity": 0.7551}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.373000", "EXACTMASS": "511.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(14-16-32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-19-28(35)21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28?,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341708", "EXTRACTSCAN": "41", "SCANS": "41", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "41", "FORMULA": "C32H49NO4", "INCHIAUX": "ZXETUGMEWSECGZ-MFBBCLETSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03k9-1910140000-6516d015f5e29bc498b2"}, "peaks": [[52.925789, 8551.498047], [52.927879, 32914.914062], [53.039349, 9464.610352], [53.351231, 8670.796875], [54.51844, 11659.035156], [54.929062, 53936.414062], [55.055, 41745.585938], [56.927212, 26441.412109], [56.930222, 224470.328125], [67.05497, 87298.148438], [69.070511, 40152.464844], [73.803192, 9258.035156], [77.039284, 9955.834961], [79.054863, 71347.703125], [81.070488, 243092.265625], [83.086143, 90817.382812], [85.065361, 22998.716797], [91.054733, 94310.59375], [92.551392, 82981.007812], [93.070396, 275927.6875], [95.086021, 311477.28125], [95.091499, 9271.696289], [97.101677, 10067.145508], [99.04438, 34534.972656], [101.060043, 42285.675781], [103.054619, 167343.71875], [105.070183, 260494.53125], [107.085854, 289196.25], [109.065033, 22285.394531], [109.101448, 284501.59375], [110.461922, 9090.347656], [117.070488, 19381.03125], [118.451279, 10398.801758], [119.085716, 300303.84375], [120.063293, 21374.945312], [120.080948, 3906970.0], [121.065407, 11773.475586], [121.101303, 263350.5], [123.08091, 23709.990234], [123.116943, 39534.613281], [127.075417, 16795.857422], [129.069611, 10818.69043], [131.085495, 85775.890625], [133.101257, 301509.21875], [133.111145, 22486.214844], [135.07988, 24370.355469], [135.116852, 278700.0], [135.12738, 11199.195312], [137.095688, 18263.962891], [138.091354, 230119.5625], [143.085495, 25233.048828], [145.101181, 174079.78125], [147.080154, 15627.773438], [147.116699, 373052.53125], [149.096283, 33927.0], [149.132416, 231806.546875], [151.112228, 13252.136719], [153.090805, 28229.548828], [155.085861, 18465.869141], [156.981216, 11220.271484], [157.101135, 45963.78125], [159.116745, 160340.96875], [160.112167, 20555.773438], [160.124695, 11766.28418], [161.095886, 25035.263672], [161.132309, 256489.421875], [163.111664, 23383.941406], [163.148087, 125457.960938], [165.090759, 13420.294922], [167.106735, 40359.683594], [169.10054, 50162.070312], [171.117096, 34378.269531], [173.096191, 12911.266602], [173.132278, 89496.742188], [173.652145, 10361.791016], [175.111816, 41247.414062], [175.147873, 121032.015625], [177.127441, 32247.117188], [177.163132, 21779.482422], [181.122055, 36158.292969], [183.116425, 46773.964844], [185.132202, 61527.050781], [187.112549, 17265.332031], [187.148178, 88429.375], [189.127365, 15975.240234], [189.163666, 55500.109375], [191.143692, 18354.667969], [193.122543, 74786.578125], [195.137543, 54995.40625], [196.124008, 21904.121094], [197.132095, 31842.59375], [199.148285, 27390.617188], [201.16391, 124541.226562], [203.142441, 28162.417969], [203.179611, 35969.171875], [204.047562, 12120.842773], [207.137421, 52959.988281], [209.153595, 21732.947266], [211.148087, 128205.6875], [213.164062, 21851.0625], [215.143097, 14206.791992], [215.178986, 134186.25], [217.195267, 25885.828125], [221.153564, 70777.90625], [225.16362, 42700.867188], [229.15889, 43813.945312], [229.195374, 41148.632812], [233.153259, 21153.332031], [235.169144, 36355.902344], [239.179733, 23653.076172], [241.19545, 15834.123047], [243.175491, 16147.304688], [243.210876, 35132.1875], [247.168549, 123786.179688], [249.18544, 34118.957031], [257.191254, 11817.108398], [257.224945, 12790.522461], [261.184387, 92365.679688], [275.200531, 51808.488281], [289.218964, 11682.856445], [293.476776, 10025.880859], [299.647064, 10095.180664], [321.257629, 33137.757812], [339.268066, 29471.144531], [355.262909, 13062.959961], [357.278076, 218267.484375], [369.689178, 10630.745117], [476.281219, 16686.392578], [476.351837, 632548.4375], [476.420929, 23763.201172], [494.362671, 1063042.125], [494.420135, 13642.560547], [512.372986, 4177744.25], [512.529297, 26725.511719]], "ms2_explained_intensity": 0.7327}, {"metadata": {"COMPOUND_NAME": "Phosphoethanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.308000", "EXACTMASS": "515.301", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46NO7P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34-35(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341709", "EXTRACTSCAN": "42", "SCANS": "42", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "42", "FORMULA": "C26H46NO7P", "INCHIAUX": "MIIPQIZLIFAQGW-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0gba-1510930000-ea42f1f96e2ca532faf1"}, "peaks": [[52.916359, 2367.401367], [55.054932, 2980.02417], [55.366199, 13924.848633], [57.36483, 3429.992188], [57.36742, 10018.069336], [67.05481, 3198.115234], [79.054512, 3823.637207], [80.812447, 2653.282227], [81.070297, 11218.449219], [82.16523, 2409.899902], [83.086166, 2634.128418], [90.105766, 2754.465332], [91.054939, 3237.191895], [92.550247, 12151.594727], [93.070229, 11969.373047], [95.085876, 12657.482422], [105.033752, 4596.470215], [105.070168, 12790.882812], [107.085899, 17312.796875], [109.101479, 17132.023438], [119.085762, 15471.692383], [120.080994, 29001.058594], [121.084221, 9824.520508], [121.10128, 14261.578125], [128.107117, 4090.012207], [131.0849, 4843.083496], [133.101135, 16269.5625], [135.116562, 17450.068359], [142.026245, 70726.148438], [145.10141, 10424.704102], [145.133133, 3416.953613], [147.11618, 15894.234375], [149.095917, 3190.744141], [149.132187, 15811.240234], [159.116608, 10068.036133], [161.132263, 16962.757812], [163.147888, 7999.902344], [172.209229, 3244.207764], [173.132126, 5548.788574], [175.14772, 6448.042969], [185.133041, 4839.78418], [187.147995, 6928.417969], [195.137695, 4150.798828], [201.164886, 4609.491211], [203.179001, 4732.955566], [211.147705, 6948.858398], [215.17955, 8205.025391], [221.153061, 4879.936523], [224.107239, 5592.368652], [229.194611, 4102.416992], [247.169327, 12343.517578], [249.186172, 3168.903564], [261.184601, 7300.903809], [275.198669, 5857.325195], [292.20163, 11910.417969], [293.205261, 10029.070312], [321.258362, 3623.78125], [357.279205, 20588.966797], [382.310516, 12947.306641], [400.279694, 3428.407471], [400.320129, 179593.109375], [400.374542, 4700.068359], [418.273743, 3465.870605], [418.289307, 2235.506836], [418.330536, 98973.914062], [480.287109, 8087.536133], [498.297028, 265741.46875], [516.226562, 4102.955566], [516.307495, 210252.3125], [516.385132, 7313.304199], [522.984985, 3359.357422]], "ms2_explained_intensity": 0.7717}, {"metadata": {"COMPOUND_NAME": "Phosphoethanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.308000", "EXACTMASS": "515.301", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46NO7P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34-35(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341710", "EXTRACTSCAN": "43", "SCANS": "43", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "43", "FORMULA": "C26H46NO7P", "INCHIAUX": "MIIPQIZLIFAQGW-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-014l-2911470000-57a13ce3a638b40e5c4a"}, "peaks": [[57.367168, 4799.493164], [81.07032, 3037.160645], [92.553329, 17049.292969], [95.085587, 2912.179932], [96.502296, 2700.116455], [105.070198, 4169.606934], [107.08596, 2944.536133], [109.101143, 5256.376953], [119.085381, 6018.398438], [121.101219, 3900.141602], [121.540207, 2576.034912], [133.101105, 6755.928223], [142.026337, 35830.5], [147.116638, 8202.071289], [159.116455, 3572.755127], [161.131668, 3252.742188], [175.148346, 3362.70874], [186.752426, 2583.33667], [190.547546, 3190.1875], [211.147614, 3955.416016], [253.187958, 2729.795654], [261.185028, 4974.580078], [349.174316, 3971.0625], [357.277832, 6528.73584], [400.319733, 6064.14209], [418.331482, 18579.755859], [498.297546, 25737.650391], [516.306946, 77516.71875]], "ms2_explained_intensity": 0.5843}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "574.313000", "EXACTMASS": "573.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48NO9P/c1-15(5-8-23(31)32)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)30)29-25(26(33)34)16(2)38-39(35,36)37/h15-22,24-25,29-30H,5-14H2,1-4H3,(H,31,32)(H,33,34)(H2,35,36,37)/t15-,16-,17+,18?,19-,20+,21+,22-,24+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341711", "EXTRACTSCAN": "44", "SCANS": "44", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "44", "FORMULA": "C28H48NO9P", "INCHIAUX": "GBAAPCVIAFUSLC-ZOODZXQUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0pb9-3920820000-47f8334d671ece4220e1"}, "peaks": [[50.92284, 3049.081543], [50.925011, 9774.267578], [52.92609, 4167.200195], [56.050171, 11287.709961], [61.73069, 2886.089355], [61.811218, 2954.534668], [67.054703, 4926.984863], [76.041054, 3039.22168], [81.070251, 11736.151367], [84.044884, 4902.474121], [88.189842, 3093.588867], [91.054413, 4806.82373], [92.552719, 24706.878906], [93.070297, 11242.991211], [95.085808, 13014.958008], [102.055328, 118354.132812], [105.070122, 12347.722656], [107.085541, 16741.769531], [109.101418, 18318.330078], [119.085449, 13979.186523], [121.101196, 17259.777344], [128.90213, 2838.12207], [129.421799, 2924.769531], [131.085175, 5048.974609], [133.101074, 16356.711914], [135.117126, 15162.235352], [145.101181, 4901.336426], [147.116714, 15570.628906], [149.13269, 15928.219727], [159.11644, 8603.546875], [161.132477, 15986.583984], [163.147827, 6223.773926], [173.132187, 4136.900391], [175.1483, 4878.837402], [182.014786, 3511.662842], [185.131653, 3474.808838], [187.148087, 5772.989746], [189.163101, 4464.043457], [195.137909, 3798.56665], [200.031586, 27654.251953], [201.162399, 6450.985352], [203.141785, 3382.355957], [211.14743, 5202.658691], [215.178955, 10774.358398], [221.15303, 7992.163086], [229.195053, 3099.883057], [235.167618, 4088.585938], [247.167328, 8034.301758], [261.185394, 5251.495117], [275.200714, 8742.459961], [316.826599, 3164.698975], [339.267487, 3515.012695], [357.277893, 23629.984375], [412.321533, 6028.073242], [440.315369, 8261.380859], [458.325714, 202414.171875], [476.336548, 91988.507812], [544.074158, 3310.620605], [556.302856, 59252.683594], [574.312683, 37488.367188]], "ms2_explained_intensity": 0.8866}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "574.314000", "EXACTMASS": "573.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48NO9P/c1-15(5-8-23(31)32)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)30)29-25(26(33)34)16(2)38-39(35,36)37/h15-22,24-25,29-30H,5-14H2,1-4H3,(H,31,32)(H,33,34)(H2,35,36,37)/t15-,16-,17+,18?,19-,20+,21+,22-,24+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341712", "EXTRACTSCAN": "45", "SCANS": "45", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "45", "FORMULA": "C28H48NO9P", "INCHIAUX": "GBAAPCVIAFUSLC-ZOODZXQUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0ufr-2920410000-70d233ac72e267870e76"}, "peaks": [[52.925941, 3980.075195], [54.929909, 2307.044434], [56.05035, 14129.256836], [79.073158, 2590.844971], [81.070488, 3726.607666], [82.790207, 2777.830811], [83.086014, 4237.252441], [92.550323, 10878.006836], [93.070381, 6397.618164], [95.085747, 6776.876465], [102.048462, 3654.148682], [102.055313, 104850.890625], [105.070107, 4576.57373], [107.085747, 7932.141602], [109.101334, 6823.07959], [117.070007, 3581.036377], [118.777298, 3042.691162], [119.085564, 7461.046875], [121.101402, 6944.814941], [133.100708, 8959.742188], [135.116562, 7350.55127], [145.101028, 3510.626465], [147.116928, 7525.123047], [149.132217, 4220.289062], [151.07489, 4571.273926], [161.132355, 9053.547852], [163.148102, 4074.352295], [175.148422, 6166.54834], [177.128983, 3648.191895], [183.118271, 3510.870605], [187.148422, 3214.281006], [193.121765, 4906.303223], [200.031601, 32176.736328], [211.147308, 3043.367188], [215.179291, 4427.67041], [221.153152, 5270.218262], [247.169342, 4564.527344], [261.184448, 7396.047363], [298.827728, 3103.937744], [307.154083, 2998.235107], [357.279602, 20484.140625], [458.324432, 14627.319336], [476.276123, 2827.562744], [476.336029, 93163.992188], [556.299133, 6286.756348], [574.3125, 20992.953125]], "ms2_explained_intensity": 0.8647}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "544.327000", "EXACTMASS": "543.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C31H45NO7/c1-16(7-10-26(36)37)20-8-9-21-27-22(15-25(35)31(20,21)3)30(2)12-11-18(13-17(30)14-24(27)34)32-28-19(29(38)39)5-4-6-23(28)33/h4-6,16-18,20-22,24-25,27,32-35H,7-15H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,24-,25+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341713", "EXTRACTSCAN": "46", "SCANS": "46", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "46", "FORMULA": "C31H45NO7", "INCHIAUX": "XYYDWIHIGSQOAP-XGRFLASZSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0f79-0911000000-9ca54ff25ad8759b9391"}, "peaks": [[51.977268, 47233.242188], [55.055031, 118843.773438], [57.901279, 42092.621094], [60.480419, 89410.429688], [67.055023, 104996.617188], [69.070541, 54467.164062], [70.186523, 49448.066406], [74.653267, 54695.316406], [79.05471, 147755.828125], [80.049988, 101916.265625], [81.07048, 321599.6875], [83.086113, 146283.984375], [85.065392, 98594.765625], [91.054718, 229694.578125], [91.514633, 48833.753906], [92.552429, 279960.6875], [93.070541, 282770.34375], [95.086067, 377588.5], [99.044548, 82542.632812], [101.059914, 146528.0], [105.070251, 538350.8125], [107.085777, 476486.46875], [108.044724, 139829.0], [109.064392, 67124.875], [109.101601, 251750.0], [117.070084, 162214.234375], [119.085693, 742103.3125], [121.101257, 305762.1875], [123.080513, 117727.820312], [127.075233, 68138.523438], [129.070099, 67630.601562], [131.08548, 433341.1875], [133.064514, 59714.269531], [133.101196, 647147.1875], [135.11644, 324102.8125], [136.03923, 14736163.0], [136.074829, 325852.1875], [143.085403, 382427.96875], [145.090683, 101394.898438], [145.101242, 1193879.625], [147.116714, 864268.625], [149.096466, 56229.964844], [149.132553, 95066.203125], [154.049759, 12618616.0], [155.085526, 91728.679688], [157.100876, 461366.84375], [159.103989, 40411.734375], [159.116638, 1065545.75], [161.132202, 450446.03125], [163.11145, 87800.664062], [169.100922, 235263.609375], [171.116608, 397430.5], [173.132339, 389744.03125], [175.112228, 67205.898438], [175.148102, 109853.90625], [181.099457, 68686.492188], [181.122177, 76888.695312], [183.116608, 286830.34375], [185.132324, 582871.1875], [187.148117, 203247.375], [189.126968, 68184.054688], [189.163254, 91346.929688], [191.1073, 61299.183594], [193.122223, 92056.046875], [195.116852, 59212.277344], [196.123474, 62917.414062], [197.132019, 184848.875], [199.147858, 791290.4375], [201.163773, 154717.140625], [203.143036, 64509.277344], [207.119202, 60466.003906], [207.138245, 147458.796875], [209.132385, 299619.71875], [211.147781, 274834.375], [213.163589, 801790.6875], [215.178696, 175357.03125], [223.146255, 85889.070312], [225.163177, 246439.421875], [227.143967, 343117.15625], [227.179031, 565668.375], [229.15834, 89803.085938], [237.161469, 73920.445312], [239.17926, 733590.4375], [241.157578, 74805.351562], [241.195923, 132951.890625], [243.175049, 55917.402344], [245.1315, 79571.898438], [245.153763, 506668.34375], [247.169098, 239741.515625], [252.699371, 58741.679688], [253.195541, 74810.859375], [254.203217, 411823.09375], [255.210129, 168678.546875], [259.168579, 183559.96875], [261.184143, 119873.296875], [263.177765, 63905.046875], [273.18515, 254920.75], [287.200256, 89316.039062], [299.198181, 88268.117188], [319.241608, 321715.625], [337.253174, 334078.84375], [355.262634, 4915142.0], [355.297241, 89557.953125], [373.272003, 121608.007812], [508.30304, 128635.203125], [526.314697, 257745.796875], [541.748169, 58753.910156], [544.324463, 1184457.625]], "ms2_explained_intensity": 0.9602}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "544.327000", "EXACTMASS": "543.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C31H45NO7/c1-16(7-10-26(36)37)20-8-9-21-27-22(15-25(35)31(20,21)3)30(2)12-11-18(13-17(30)14-24(27)34)32-28-19(29(38)39)5-4-6-23(28)33/h4-6,16-18,20-22,24-25,27,32-35H,7-15H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,24-,25+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341714", "EXTRACTSCAN": "47", "SCANS": "47", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "47", "FORMULA": "C31H45NO7", "INCHIAUX": "XYYDWIHIGSQOAP-XGRFLASZSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0f79-0911000000-7ffc0e376ba16d706ea0"}, "peaks": [[52.567661, 16299.175781], [53.56691, 17133.521484], [53.569839, 17945.902344], [55.05505, 99567.65625], [63.546459, 19761.365234], [67.054932, 146323.296875], [69.070557, 51388.753906], [72.131737, 18453.78125], [77.039429, 29506.451172], [79.051064, 25653.845703], [79.054916, 206691.46875], [80.04998, 130844.328125], [81.070488, 360872.375], [82.77034, 18030.900391], [83.049599, 76078.328125], [83.086121, 174178.796875], [85.065277, 126856.179688], [91.05481, 278761.59375], [92.553398, 106665.835938], [93.070389, 417251.21875], [95.04966, 29261.636719], [95.08596, 483661.90625], [97.06514, 32135.548828], [97.101677, 27611.921875], [99.044296, 106281.453125], [99.665039, 24193.029297], [101.060013, 193296.875], [105.070221, 669126.8125], [107.085777, 634616.875], [108.044678, 295398.78125], [109.064957, 76768.179688], [109.101479, 356233.90625], [110.06028, 26615.865234], [111.080978, 26142.652344], [117.070213, 184446.0], [119.08567, 783603.0], [121.093193, 30022.203125], [121.101273, 352095.40625], [123.031677, 35092.058594], [123.080193, 90944.5], [123.116814, 101085.007812], [126.054939, 66524.210938], [127.076012, 49896.546875], [129.069809, 131190.203125], [130.077362, 40954.367188], [131.085495, 539991.1875], [133.101151, 688173.8125], [135.080246, 69227.054688], [135.116821, 280217.5625], [136.017487, 122804.765625], [136.021729, 59850.464844], [136.0392, 16889708.0], [136.060852, 140163.21875], [136.072769, 32250.078125], [137.095886, 47340.386719], [139.074951, 25766.984375], [141.069748, 31389.992188], [141.091049, 42976.390625], [142.077408, 53614.5], [143.085541, 385353.21875], [144.093185, 90491.359375], [145.089355, 44692.988281], [145.101059, 1341657.0], [147.08049, 37426.472656], [147.116699, 826296.75], [147.128281, 45808.808594], [149.095978, 77401.65625], [149.132309, 150544.125], [153.090546, 26162.070312], [154.02388, 70416.375], [154.049698, 11021803.0], [154.069733, 59371.121094], [154.075897, 73192.65625], [155.085403, 67461.40625], [156.093506, 41318.742188], [157.101074, 663109.8125], [158.108765, 58216.453125], [159.103119, 34030.1875], [159.116699, 1219740.375], [160.124237, 27249.525391], [161.09552, 32432.630859], [161.132401, 439158.6875], [163.111526, 61794.570312], [163.147842, 71125.03125], [167.106705, 73085.328125], [169.101013, 220159.765625], [170.108826, 74412.84375], [171.116653, 519936.21875], [172.124557, 78147.632812], [173.132187, 409573.6875], [175.111603, 72523.046875], [175.147644, 180665.453125], [177.127335, 59442.9375], [179.107269, 39186.144531], [181.101013, 45980.824219], [181.122559, 106415.75], [182.108261, 29902.306641], [183.116653, 358048.1875], [184.124222, 53133.226562], [185.096542, 45582.96875], [185.132263, 650690.9375], [185.148132, 43186.738281], [186.140213, 77099.695312], [187.112122, 57930.222656], [187.14772, 269348.96875], [189.127899, 56708.429688], [189.163437, 68296.8125], [191.106766, 48726.355469], [193.122437, 92075.195312], [194.110367, 25413.232422], [195.116852, 72858.5625], [195.138107, 85583.71875], [196.124252, 69774.34375], [197.132538, 252086.171875], [198.140106, 64969.925781], [199.147964, 1035876.1875], [201.127304, 27078.802734], [201.163376, 222871.375], [203.142944, 42307.808594], [205.122299, 70258.9375], [207.137726, 80091.015625], [209.132248, 468660.96875], [209.151596, 32313.511719], [210.140244, 45367.300781], [211.147614, 360294.15625], [212.156418, 42716.929688], [213.13089, 27531.464844], [213.163406, 911018.8125], [215.144653, 48419.386719], [215.178955, 172750.75], [217.158752, 35883.425781], [219.138458, 30058.064453], [221.153244, 88794.898438], [222.140289, 23769.984375], [223.148422, 133921.625], [225.16391, 260503.375], [227.143143, 480156.53125], [227.178665, 532500.375], [229.158234, 90629.71875], [229.194489, 40804.492188], [233.153732, 57852.785156], [235.169586, 53405.703125], [237.163025, 116912.351562], [239.154694, 53142.761719], [239.178909, 867903.0625], [241.158447, 109880.015625], [241.194595, 201655.625], [243.173904, 63110.007812], [245.153275, 645400.375], [245.620056, 21613.863281], [247.168671, 296048.625], [249.185577, 31676.087891], [251.179459, 43014.582031], [253.19426, 68775.476562], [254.202225, 461799.875], [255.17482, 64417.773438], [255.210083, 129138.203125], [259.16922, 353154.25], [261.184082, 239099.25], [273.184235, 280475.375], [275.199768, 50246.03125], [277.802795, 24301.220703], [287.200836, 59416.699219], [292.867706, 25948.876953], [293.226837, 55351.902344], [295.206635, 27457.353516], [295.241638, 32517.708984], [299.201172, 51645.554688], [309.257446, 50869.003906], [313.21402, 45132.316406], [319.241852, 393456.25], [337.252075, 442888.9375], [339.441711, 28416.273438], [355.262573, 6485025.0], [372.674469, 24729.236328], [373.272888, 144015.84375], [379.263672, 26704.539062], [518.206299, 22664.460938], [544.323181, 31094.369141], [552.762451, 21749.205078], [559.19635, 27013.898438]], "ms2_explained_intensity": 0.9811}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "465.332000", "EXACTMASS": "464.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C26H44N2O5/c1-14(5-8-23(32)33)18-6-7-19-24-20(13-22(31)26(18,19)4)25(3)10-9-17(28-27-15(2)29)11-16(25)12-21(24)30/h14,16-22,24,28,30-31H,5-13H2,1-4H3,(H,27,29)(H,32,33)/t14-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341715", "EXTRACTSCAN": "48", "SCANS": "48", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "48", "FORMULA": "C26H44N2O5", "INCHIAUX": "XHHQOQWMIONIAA-JLGSOXCISA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-0a6s-2943000000-5d8c78406d38927d0161"}, "peaks": [[53.03944, 102151.96875], [54.119949, 51894.289062], [55.055141, 563749.25], [57.045521, 248902.796875], [58.029549, 165599.921875], [59.049969, 80301.3125], [66.114037, 60618.003906], [67.05497, 857002.0], [69.070663, 337175.90625], [71.049721, 87318.632812], [71.629349, 54590.132812], [75.055977, 14179671.0], [79.054832, 1049979.5], [79.059036, 98851.96875], [81.07048, 2543544.0], [81.075378, 84470.351562], [83.049652, 407750.75], [83.086151, 814730.9375], [85.065292, 813054.375], [88.814209, 84832.859375], [91.054604, 1431242.0], [91.060112, 79462.15625], [92.553574, 262987.875], [93.070374, 2596714.5], [94.945053, 60418.035156], [95.049713, 120838.4375], [95.081337, 71715.515625], [95.085991, 3140975.0], [95.092209, 139704.953125], [97.065353, 158741.71875], [97.101288, 101637.203125], [99.044403, 590929.1875], [99.080902, 109283.15625], [101.06012, 1166087.25], [103.054497, 73658.789062], [105.064209, 73390.734375], [105.07019, 4289094.5], [107.07991, 76639.734375], [107.085777, 4227776.0], [107.093323, 136006.546875], [108.080811, 62704.527344], [109.06501, 441652.375], [109.10144, 1986327.25], [111.080803, 118599.078125], [115.054482, 127732.039062], [117.070068, 1142998.625], [119.079041, 89109.414062], [119.08567, 5235297.0], [120.080994, 281056.125], [121.064903, 127611.945312], [121.094322, 53985.949219], [121.101273, 2672005.5], [122.096748, 106747.78125], [123.080513, 670660.3125], [123.117126, 569790.4375], [127.075233, 455704.1875], [127.084999, 80926.242188], [128.0625, 130405.65625], [129.06987, 667550.625], [130.077835, 165805.890625], [131.085526, 3505861.0], [132.093109, 64728.257812], [133.064743, 116208.9375], [133.09288, 55035.496094], [133.101089, 4263144.5], [135.080719, 364900.125], [135.116745, 1780507.25], [137.096313, 282239.46875], [137.132278, 92684.882812], [139.075348, 108347.03125], [141.069794, 166175.78125], [141.090988, 276795.28125], [141.468124, 60217.210938], [142.077576, 202929.703125], [143.085403, 2136313.75], [144.092606, 337447.09375], [145.092606, 133289.59375], [145.101059, 7472411.0], [145.125259, 72069.46875], [146.096375, 71941.765625], [146.108932, 132371.796875], [146.799255, 66155.648438], [147.080566, 101539.523438], [147.106796, 62189.304688], [147.116623, 5103666.0], [148.608963, 57707.027344], [149.096313, 520272.4375], [149.132446, 1041549.5625], [151.11174, 171702.0], [153.090363, 351653.25], [155.085266, 466891.65625], [155.106598, 62631.054688], [156.093201, 278138.09375], [157.087921, 167941.90625], [157.100998, 3669574.0], [158.108719, 312223.5625], [159.08078, 96323.515625], [159.107147, 132555.921875], [159.116653, 6737168.0], [159.130234, 162264.359375], [161.095947, 180185.40625], [161.118744, 145883.53125], [161.132248, 3000952.5], [163.111954, 276634.9375], [163.148087, 398812.1875], [165.090591, 92126.710938], [165.127655, 113744.648438], [167.08551, 137630.078125], [167.106888, 381479.21875], [168.094772, 69722.070312], [169.100983, 1422601.0], [170.108719, 378151.96875], [171.116577, 2725100.5], [171.131424, 120287.273438], [172.124649, 325679.25], [173.09613, 303559.5], [173.117538, 143429.8125], [173.132431, 2681232.0], [175.111115, 350173.0625], [175.147919, 995378.0625], [177.091019, 183483.875], [177.127701, 220276.09375], [179.086197, 119100.859375], [179.106842, 200337.5625], [181.101364, 374372.09375], [181.120697, 494620.78125], [181.131149, 84717.539062], [181.135605, 127754.796875], [182.108185, 96734.328125], [183.116699, 2074628.875], [184.124435, 309614.3125], [185.097229, 377638.1875], [185.118591, 55754.871094], [185.132355, 4130588.75], [186.140152, 235882.421875], [187.111679, 392957.40625], [187.147827, 1932110.125], [187.164062, 103322.96875], [189.12709, 296300.21875], [189.164185, 436268.84375], [191.105621, 339022.90625], [191.143524, 130302.109375], [193.121979, 685136.0625], [194.10881, 109266.125], [195.117111, 378019.6875], [195.138138, 379640.9375], [196.124603, 530604.0625], [197.132339, 1455764.875], [198.140488, 217282.859375], [199.109985, 107279.6875], [199.118729, 91235.75], [199.12883, 89933.6875], [199.133957, 88439.179688], [199.147934, 5408061.5], [200.157135, 129861.023438], [201.127182, 173752.53125], [201.16362, 1330741.0], [201.181763, 116286.046875], [203.143021, 220624.65625], [203.180969, 60463.09375], [205.122192, 232485.09375], [207.118866, 101382.101562], [207.137756, 594218.4375], [209.132523, 2011728.75], [209.153198, 272256.125], [210.139343, 127738.757812], [211.147934, 2726328.75], [212.155457, 296839.5], [213.128265, 233634.40625], [213.163437, 4732684.5], [214.171387, 71395.828125], [215.143417, 267062.09375], [215.179047, 1176517.625], [217.158218, 92970.523438], [219.138031, 149094.890625], [219.173492, 72079.078125], [221.153137, 648743.25], [223.147888, 729434.375], [223.168594, 98137.734375], [225.163651, 1331333.375], [227.143463, 2051572.75], [227.178864, 3021987.0], [229.158371, 1196452.75], [229.195175, 184356.9375], [231.138031, 131372.171875], [233.153458, 391064.1875], [235.147263, 141190.5], [235.169647, 432303.9375], [237.163513, 712590.3125], [239.179001, 4251268.5], [241.158478, 532938.0625], [241.194885, 1248847.0], [243.173798, 422872.6875], [245.153229, 3342956.75], [247.147675, 93262.125], [247.1689, 5049418.5], [249.162506, 151466.171875], [249.184799, 258641.375], [251.179565, 163378.3125], [253.194153, 373720.59375], [254.20256, 2088432.375], [255.172791, 341681.71875], [255.210373, 857651.0625], [259.168976, 1603107.625], [261.184509, 1801015.5], [263.178009, 217904.421875], [265.19397, 111205.828125], [267.209595, 84665.34375], [269.189697, 104635.992188], [271.169373, 90067.679688], [273.184326, 1438864.5], [275.199554, 169078.046875], [277.195068, 157560.296875], [279.211334, 136469.6875], [281.190674, 107084.90625], [285.185059, 260176.609375], [287.2005, 306319.5], [289.216949, 103103.742188], [293.224457, 205291.796875], [295.206482, 186761.421875], [295.242279, 191130.75], [299.200226, 278147.09375], [301.216705, 183281.9375], [309.2229, 109757.039062], [309.25705, 335871.375], [313.217072, 253432.859375], [319.241638, 2223380.75], [327.230835, 87348.070312], [334.250275, 148110.125], [337.251831, 2585494.5], [352.262756, 212684.984375], [353.246155, 102118.148438], [355.145844, 101555.226562], [355.172424, 243573.0], [355.262573, 36103408.0], [369.29007, 136773.921875], [370.273499, 536105.5], [373.272614, 595569.6875], [387.302643, 117743.539062], [393.289917, 127118.914062], [411.299591, 1155312.375], [429.310608, 7702554.5], [447.321747, 716439.875], [465.33078, 367316.78125]], "ms2_explained_intensity": 0.9763}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "482.358000", "EXACTMASS": "464.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C26H44N2O5/c1-14(5-8-23(32)33)18-6-7-19-24-20(13-22(31)26(18,19)4)25(3)10-9-17(28-27-15(2)29)11-16(25)12-21(24)30/h14,16-22,24,28,30-31H,5-13H2,1-4H3,(H,27,29)(H,32,33)/t14-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341716", "EXTRACTSCAN": "49", "SCANS": "49", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "49", "FORMULA": "C26H44N2O5", "INCHIAUX": "XHHQOQWMIONIAA-JLGSOXCISA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-0a6r-3956400000-c10731febb8f1142194b"}, "peaks": [[51.34935, 5842.953125], [51.70327, 16696.798828], [55.055038, 14598.592773], [56.38485, 5529.371094], [57.04538, 9595.827148], [65.360893, 6535.153809], [67.05481, 10415.639648], [69.070587, 13047.591797], [71.058701, 6747.197266], [75.056023, 497707.15625], [79.054947, 25196.324219], [81.070427, 60962.976562], [83.086014, 16297.669922], [84.884842, 6589.034668], [85.065109, 14675.821289], [85.602966, 6690.01123], [91.054749, 30339.607422], [91.064293, 7020.512207], [92.548553, 24488.208984], [92.555, 22091.953125], [93.070328, 58700.871094], [95.049469, 8437.857422], [95.085983, 78063.546875], [99.044533, 21800.644531], [101.060173, 43281.890625], [105.07019, 103202.007812], [107.085831, 124506.945312], [109.065033, 11414.932617], [109.101517, 49935.421875], [117.069962, 30516.986328], [119.085739, 140688.46875], [121.101303, 80115.585938], [123.080421, 24590.039062], [123.116783, 21227.990234], [125.096039, 8608.303711], [129.069794, 9992.850586], [131.085587, 95708.984375], [133.101044, 121690.023438], [135.079605, 10687.771484], [135.116714, 65189.171875], [137.096817, 11866.0], [143.085541, 67484.0625], [144.093735, 9490.771484], [145.101089, 214698.890625], [147.116776, 165225.46875], [149.096329, 17310.884766], [149.13237, 30793.335938], [153.090744, 11041.520508], [157.101044, 104153.335938], [159.116669, 198081.046875], [161.096069, 8859.751953], [161.132233, 107297.679688], [163.111694, 8417.573242], [167.10643, 21687.244141], [169.101883, 36970.253906], [171.116302, 72299.703125], [173.096115, 14470.947266], [173.132553, 87214.046875], [175.147369, 36755.941406], [181.120621, 16081.068359], [183.116638, 56343.46875], [185.116013, 10147.0625], [185.132339, 125163.523438], [187.112381, 12891.855469], [187.147919, 63528.675781], [189.127289, 11138.492188], [189.164062, 18133.162109], [191.106171, 10858.933594], [193.12236, 18814.84375], [195.11824, 14860.344727], [195.138092, 17588.654297], [196.124771, 11979.618164], [197.132202, 30999.880859], [199.148117, 170665.921875], [201.163681, 40360.152344], [205.122467, 10886.959961], [207.13765, 23001.912109], [209.132309, 48646.570312], [209.152145, 12299.083984], [210.624878, 8594.091797], [211.148163, 67482.960938], [212.155975, 10810.203125], [213.128662, 8553.741211], [213.163315, 162639.8125], [215.143951, 9620.643555], [215.179398, 35540.886719], [221.153625, 22700.271484], [223.148102, 18370.082031], [225.163757, 34511.703125], [227.14328, 69509.523438], [227.179001, 91284.023438], [229.160034, 35847.273438], [233.153625, 22441.191406], [235.169052, 15766.142578], [237.16333, 33464.4375], [239.179016, 103104.945312], [241.156723, 11708.886719], [241.195175, 42693.488281], [243.174728, 15137.864258], [245.153107, 134445.203125], [247.168945, 170983.71875], [249.162094, 10110.269531], [251.17923, 14462.145508], [253.194336, 13021.067383], [254.203293, 66546.40625], [255.175613, 14549.75], [255.20961, 37967.960938], [259.168854, 64743.816406], [261.18512, 71321.195312], [273.184998, 42812.128906], [275.201508, 8994.961914], [287.19989, 10250.727539], [299.20163, 22565.238281], [309.256958, 17078.724609], [313.215302, 12312.897461], [319.241241, 96326.554688], [337.251495, 104462.796875], [355.262665, 1766499.25], [356.266144, 21017.275391], [370.275085, 12445.070312], [373.273041, 69098.648438], [411.299744, 66192.40625], [429.31073, 911390.375], [447.321106, 169025.84375], [465.332092, 291831.65625], [465.39032, 7190.216797]], "ms2_explained_intensity": 0.9819}, {"metadata": {"COMPOUND_NAME": "Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.337000", "EXACTMASS": "499.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341717", "EXTRACTSCAN": "50", "SCANS": "50", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "50", "FORMULA": "C30H45NO5", "INCHIAUX": "PXHNMSFSJFTSTP-CACPRZOKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-08fr-1923000000-6cc926b5bbeff5c01afa"}, "peaks": [[52.56406, 9589.134766], [55.05508, 27932.785156], [66.060158, 10379.275391], [67.055054, 25311.396484], [79.054733, 25144.896484], [81.07045, 69383.867188], [83.049629, 11701.624023], [83.085999, 22919.894531], [83.38028, 11659.238281], [85.065063, 25566.451172], [91.054657, 33521.972656], [92.049881, 50524.59375], [92.553864, 69203.03125], [93.070396, 101706.679688], [95.086151, 98374.359375], [95.561249, 11566.302734], [99.044144, 17211.146484], [99.080513, 12863.452148], [101.060028, 31455.660156], [105.070297, 117873.640625], [107.085861, 112083.3125], [109.101807, 62082.726562], [110.060318, 2184669.75], [111.044258, 19084.962891], [117.070213, 36530.609375], [119.085678, 153996.09375], [121.101402, 68796.289062], [123.080673, 24597.826172], [123.116943, 23119.560547], [129.069916, 20828.787109], [131.085388, 102559.289062], [133.100952, 101736.609375], [135.116837, 66291.554688], [136.075577, 23052.099609], [141.090851, 12725.922852], [143.085648, 73935.90625], [145.100967, 223703.71875], [147.116699, 179312.0], [147.597412, 12722.444336], [149.132294, 27828.125], [157.10112, 107131.804688], [159.116547, 237041.046875], [161.132599, 76437.507812], [163.111679, 21213.664062], [169.101089, 58262.800781], [171.116455, 96127.25], [173.132492, 87437.757812], [173.144867, 14035.787109], [175.148575, 25313.658203], [182.152863, 12661.374023], [183.116776, 58788.542969], [185.132065, 144349.5], [186.140961, 20641.392578], [187.148026, 53162.695312], [193.122528, 28432.074219], [195.117569, 14248.717773], [195.138382, 12131.639648], [196.125137, 18909.587891], [197.132401, 55967.660156], [199.147766, 192495.015625], [201.163483, 37534.398438], [207.138123, 18807.576172], [209.132019, 91603.179688], [211.14827, 72980.210938], [213.163422, 190509.21875], [215.17981, 47750.480469], [221.152756, 17545.085938], [223.148224, 23495.898438], [225.164001, 59130.6875], [227.143799, 73225.085938], [227.178055, 93895.4375], [229.15863, 27351.666016], [237.164413, 19268.222656], [239.179153, 174612.59375], [241.158585, 22783.923828], [241.195282, 50894.015625], [245.152618, 117905.492188], [247.16951, 58391.261719], [253.195084, 17049.328125], [254.202972, 58442.148438], [255.17305, 22019.658203], [255.210434, 30428.103516], [259.16925, 93420.125], [261.183838, 34752.394531], [273.185577, 57773.644531], [287.200409, 19742.099609], [299.199066, 17526.416016], [319.241364, 84702.5625], [337.25235, 91804.242188], [355.262604, 1500419.625], [373.272705, 34661.53125], [431.790863, 14618.745117], [500.338226, 98072.203125]], "ms2_explained_intensity": 0.9662}, {"metadata": {"COMPOUND_NAME": "Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.337000", "EXACTMASS": "499.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341718", "EXTRACTSCAN": "51", "SCANS": "51", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "51", "FORMULA": "C30H45NO5", "INCHIAUX": "PXHNMSFSJFTSTP-CACPRZOKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03di-1922010000-57ba9f4f1728288078a0"}, "peaks": [[50.792431, 133257.25], [51.204739, 157160.25], [52.167171, 151443.453125], [55.05508, 193034.90625], [55.592682, 349632.59375], [66.556953, 140481.078125], [66.840523, 170478.5625], [67.054817, 311642.5625], [79.054619, 269442.6875], [81.070427, 672166.875], [83.086052, 265564.21875], [85.064957, 189709.390625], [86.666634, 173221.140625], [87.085732, 154186.890625], [91.054916, 337306.25], [92.049957, 794013.4375], [92.548172, 445719.34375], [92.554497, 700894.0625], [93.07032, 716562.9375], [95.085823, 717905.0625], [99.044327, 159547.03125], [101.06015, 270080.28125], [105.070137, 1196082.125], [107.085823, 1092445.0], [109.10154, 717743.625], [110.060349, 32227230.0], [111.044243, 188689.046875], [117.070038, 286440.40625], [119.085487, 1327355.0], [121.101562, 788669.8125], [123.080437, 237206.4375], [129.069839, 188655.453125], [131.085541, 1071536.375], [133.101456, 1537716.625], [135.11705, 591798.4375], [141.090714, 236217.25], [143.08551, 762531.25], [145.101242, 2593668.25], [147.116608, 2496814.75], [149.132477, 408466.84375], [157.100922, 1533146.75], [159.11676, 2582621.0], [159.129013, 287273.46875], [161.132538, 1114152.0], [163.148071, 297954.71875], [169.101227, 421838.5], [171.116882, 919793.0], [173.132919, 1009502.5625], [175.148132, 406460.1875], [183.117218, 738049.8125], [185.132126, 1338986.125], [187.147064, 331296.71875], [193.121674, 184737.671875], [195.115509, 183685.890625], [197.132187, 511016.0], [199.148422, 2278308.5], [201.163177, 401016.0], [207.138153, 303121.78125], [209.132217, 769312.1875], [211.148361, 617653.125], [213.163544, 1961073.375], [214.662842, 177241.90625], [215.180008, 309603.59375], [225.162781, 402560.125], [227.141724, 847518.8125], [227.178528, 979611.1875], [229.157944, 279343.78125], [239.178864, 1982561.75], [241.196091, 426507.09375], [244.303558, 183256.03125], [245.15303, 1224867.875], [247.169434, 584932.75], [254.201385, 850494.625], [255.211105, 368770.28125], [259.170593, 588842.75], [261.184692, 237253.40625], [273.185059, 721145.375], [319.242523, 619723.1875], [337.251556, 826312.3125], [355.262634, 12966279.0], [373.274872, 389691.5], [449.618103, 231687.234375], [464.316376, 990411.5], [482.324921, 1439881.25], [500.336792, 7701179.0]], "ms2_explained_intensity": 0.8958}, {"metadata": {"COMPOUND_NAME": "Ampicillin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "740.393000", "EXACTMASS": "739.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C40H57N3O8S/c1-20(11-14-29(46)47)24-12-13-25-30-26(19-28(45)40(24,25)5)39(4)16-15-23(17-22(39)18-27(30)44)41-31(21-9-7-6-8-10-21)34(48)42-32-35(49)43-33(37(50)51)38(2,3)52-36(32)43/h6-10,20,22-28,30-33,36,41,44-45H,11-19H2,1-5H3,(H,42,48)(H,46,47)(H,50,51)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31-,32-,33+,36-,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341719", "EXTRACTSCAN": "52", "SCANS": "52", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "52", "FORMULA": "C40H57N3O8S", "INCHIAUX": "WXQZYHFAXQHGBF-QPDRMACNSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][N][Ring2][Ring2][=Branch2][C]", "SPLASH": "splash10-0a4l-1911000100-5e6e4bae891d6cd46955"}, "peaks": [[55.055248, 4264.655762], [60.2654, 3729.489258], [63.137981, 3224.497803], [63.967979, 3162.066895], [64.476349, 3437.168945], [65.9757, 2842.299805], [67.054787, 3764.759521], [70.06588, 4843.096191], [70.678253, 3229.72876], [74.480278, 3186.587402], [79.054832, 13314.765625], [81.070396, 11427.212891], [82.265503, 6774.244629], [85.065193, 5914.0625], [91.054649, 12477.451172], [92.550407, 17813.214844], [93.070282, 11016.680664], [95.086014, 15919.151367], [101.060333, 6430.258789], [105.070137, 26279.490234], [106.060043, 5725.259766], [106.06543, 275964.625], [107.085426, 22592.582031], [109.101646, 9905.455078], [114.0009, 35591.742188], [114.037331, 19968.652344], [116.791603, 3841.887939], [117.07003, 6205.202148], [118.065353, 15854.733398], [119.08564, 25008.109375], [121.10154, 12861.442383], [123.0811, 3995.670654], [124.075783, 12019.371094], [128.069351, 3752.578369], [129.070038, 5456.307129], [131.085129, 18339.289062], [133.101074, 17706.763672], [135.116684, 8770.03125], [137.070801, 4912.364746], [143.085403, 16509.308594], [145.100906, 37505.050781], [146.060135, 11645.724609], [147.02655, 5793.629883], [147.117371, 24589.28125], [149.13269, 4001.282959], [157.100693, 22186.394531], [159.116852, 35425.304688], [160.04248, 89677.429688], [161.13205, 10499.996094], [164.05275, 31240.242188], [165.066254, 10159.199219], [171.117188, 17218.820312], [173.132599, 12155.631836], [174.054764, 91205.3125], [174.068771, 5699.775879], [177.128494, 4801.257812], [183.116714, 9345.011719], [185.132065, 22361.080078], [187.148529, 8711.855469], [192.047714, 74903.773438], [192.06427, 5945.867676], [197.132828, 9368.928711], [199.147186, 21622.351562], [201.163879, 6229.334473], [209.132538, 12074.064453], [211.071762, 14189.176758], [211.148056, 8970.175781], [213.162445, 19239.888672], [225.162827, 6042.371582], [227.142868, 6575.751465], [227.179672, 15394.982422], [239.178741, 21756.072266], [241.194809, 5369.050781], [245.153854, 9479.873047], [247.168793, 6359.71875], [254.202438, 9335.829102], [255.210983, 6630.658203], [259.167816, 4540.285645], [273.185089, 6831.252441], [275.877625, 3943.667236], [305.096893, 8897.138672], [319.241669, 4103.447266], [333.091095, 11228.419922], [337.253601, 4071.377197], [350.11615, 111698.757812], [355.262421, 86500.203125], [372.289551, 10174.175781], [390.305847, 5291.20166], [460.319916, 18935.876953], [478.33194, 15113.498047], [496.342072, 34448.257812], [514.351257, 6285.679688], [573.356079, 4308.73291], [597.455017, 5259.477539], [704.370361, 32697.884766], [722.379639, 38649.964844], [740.393066, 126250.453125]], "ms2_explained_intensity": 0.8991}, {"metadata": {"COMPOUND_NAME": "anisidine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "514.352000", "EXACTMASS": "513.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C31H47NO5/c1-18(5-12-28(35)36)23-10-11-24-29-25(17-27(34)31(23,24)3)30(2)14-13-21(15-19(30)16-26(29)33)32-20-6-8-22(37-4)9-7-20/h6-9,18-19,21,23-27,29,32-34H,5,10-17H2,1-4H3,(H,35,36)/t18-,19+,21?,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341720", "EXTRACTSCAN": "53", "SCANS": "53", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "53", "FORMULA": "C31H47NO5", "INCHIAUX": "MHNVYWNHCCKDDG-NNPNUSPNSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=C][Ring2][Ring2][Ring1]", "SPLASH": "splash10-00di-0921010000-fbcab144096d2f563604"}, "peaks": [[55.05497, 511115.375], [57.150139, 1155002.0], [65.495949, 169760.875], [67.054817, 898259.0], [69.070587, 355270.9375], [76.809021, 199956.046875], [79.05481, 1218161.875], [79.596817, 202760.328125], [81.070427, 1894651.25], [83.049423, 237710.90625], [83.085907, 651198.0], [85.065399, 525104.875], [91.05484, 1204274.875], [92.049957, 1150647.75], [92.548828, 587286.375], [92.554817, 348319.90625], [93.057877, 2019887.0], [93.070351, 1884689.375], [94.245499, 239961.25], [95.04937, 218498.765625], [95.085938, 2665601.0], [99.044319, 391687.4375], [101.059929, 824461.5], [105.070213, 3890882.75], [107.08567, 3255762.75], [109.052628, 1215478.5], [109.065331, 250599.375], [109.101517, 1845008.625], [117.069977, 1029408.5625], [119.085663, 4613037.0], [119.09346, 446893.0], [120.531181, 231004.09375], [121.101288, 1898406.125], [123.080276, 627725.1875], [123.116676, 547945.375], [124.057564, 364522.21875], [124.075737, 88063392.0], [127.075478, 312876.46875], [129.070007, 547412.0], [131.085526, 2763031.75], [133.101151, 3205215.0], [135.116898, 1795483.625], [137.095459, 336999.84375], [143.085449, 1833486.75], [144.093552, 323036.8125], [145.101028, 6733347.0], [145.1129, 232112.1875], [147.116684, 4920534.0], [149.096268, 373484.84375], [149.132233, 737232.25], [153.090561, 250730.625], [155.085175, 403879.53125], [157.101059, 3298102.0], [158.108688, 436528.84375], [159.116699, 6489382.5], [161.095551, 286481.625], [161.132324, 2781143.25], [167.106323, 403439.96875], [169.10141, 1120339.0], [170.108994, 300294.8125], [171.116425, 2930407.25], [173.132721, 2110204.25], [175.112442, 257291.359375], [175.147766, 774277.1875], [177.126968, 335480.125], [181.102081, 325643.6875], [181.121719, 355885.53125], [183.116837, 1820131.875], [184.12323, 264301.09375], [185.132111, 3494143.5], [187.147751, 1337741.625], [189.127899, 309820.0625], [189.163971, 301870.90625], [191.106308, 296265.65625], [193.122635, 284471.34375], [195.138611, 437319.4375], [196.124802, 441798.4375], [197.131607, 1256784.0], [198.139771, 325678.375], [199.147842, 5596936.0], [201.163803, 977069.0625], [203.142151, 285604.71875], [207.137451, 653996.0625], [209.132431, 2143926.0], [211.147705, 1557131.75], [212.156586, 329155.875], [213.163284, 4553168.5], [215.179352, 831874.625], [215.771484, 247621.140625], [219.138245, 277320.90625], [221.154709, 376421.3125], [223.148346, 474881.59375], [225.163315, 1261004.75], [226.095291, 243134.859375], [227.143997, 1792711.75], [227.179062, 2969369.0], [229.158279, 550972.8125], [233.155151, 241813.859375], [237.16301, 434457.09375], [239.178986, 5243696.0], [241.158356, 502797.40625], [241.195007, 931753.75], [243.175125, 238275.28125], [245.153183, 2817174.75], [247.168884, 1134435.125], [250.683487, 230185.671875], [253.195801, 281112.65625], [254.202499, 2284884.25], [255.173859, 385404.53125], [255.210205, 774148.875], [259.168945, 1183269.875], [261.18454, 827476.8125], [263.179321, 337603.9375], [265.192841, 287841.5625], [273.184082, 1472543.25], [287.198883, 469916.0625], [290.839172, 215987.828125], [295.241425, 331235.34375], [299.202911, 480617.6875], [313.217163, 403266.59375], [319.241241, 1639395.5], [337.253021, 1727864.875], [355.262543, 27442716.0], [373.273468, 503926.28125], [478.332581, 1404773.625], [496.343597, 1346098.0], [514.352112, 21826024.0]], "ms2_explained_intensity": 0.905}, {"metadata": {"COMPOUND_NAME": "anisidine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "514.352000", "EXACTMASS": "513.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C31H47NO5/c1-18(5-12-28(35)36)23-10-11-24-29-25(17-27(34)31(23,24)3)30(2)14-13-21(15-19(30)16-26(29)33)32-20-6-8-22(37-4)9-7-20/h6-9,18-19,21,23-27,29,32-34H,5,10-17H2,1-4H3,(H,35,36)/t18-,19+,21?,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341721", "EXTRACTSCAN": "54", "SCANS": "54", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "54", "FORMULA": "C31H47NO5", "INCHIAUX": "MHNVYWNHCCKDDG-NNPNUSPNSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=C][Ring2][Ring2][Ring1]", "SPLASH": "splash10-00di-1911000000-6cfb543cafd35d3291ee"}, "peaks": [[52.645142, 3934.895996], [55.05505, 26460.056641], [57.150051, 10562.326172], [65.039436, 4539.698242], [66.205887, 4188.605469], [67.055069, 31279.650391], [69.070557, 11560.259766], [69.755737, 5084.378906], [72.396744, 4527.740723], [79.054916, 43111.535156], [81.057823, 6383.688477], [81.066116, 8199.641602], [81.070534, 115507.898438], [83.049477, 14715.730469], [83.086258, 27014.666016], [85.065063, 20072.435547], [90.45536, 4417.483398], [91.038231, 5673.23584], [91.054764, 59886.953125], [92.050034, 46150.921875], [92.551552, 37550.128906], [93.057693, 66858.9375], [93.070374, 115333.1875], [95.049393, 6734.97998], [95.080421, 7059.023438], [95.086067, 111685.117188], [97.064873, 13128.891602], [99.044403, 47637.894531], [101.059898, 44534.382812], [105.070229, 183084.84375], [107.085823, 157611.890625], [109.052498, 43008.847656], [109.064629, 12694.357422], [109.101402, 77996.289062], [110.060287, 11571.30957], [115.075623, 6268.103516], [117.070168, 35583.839844], [119.085693, 206457.796875], [120.000122, 5296.759766], [121.10125, 152763.53125], [122.027168, 7436.401855], [123.067596, 9661.404297], [123.080566, 17770.326172], [123.116829, 16614.992188], [124.022537, 11169.708984], [124.056908, 17541.566406], [124.075783, 2797821.5], [124.100052, 8777.461914], [124.112411, 6495.569336], [126.029953, 4618.528809], [127.075241, 13191.299805], [129.070038, 17938.197266], [130.077728, 10602.999023], [131.08551, 130236.359375], [133.091248, 10281.441406], [133.101181, 164769.28125], [135.080276, 9717.454102], [135.116791, 84771.945312], [136.075851, 10305.543945], [137.0961, 9327.046875], [141.091187, 6822.738281], [142.078018, 10927.443359], [143.085617, 61112.035156], [144.093277, 10894.792969], [145.08931, 7133.93457], [145.101059, 206468.4375], [145.112869, 7402.8125], [147.080048, 9077.599609], [147.116684, 240991.125], [147.128479, 11174.067383], [149.09584, 14977.730469], [149.132538, 56293.539062], [151.110901, 6212.57666], [153.091202, 7461.454102], [155.085403, 12324.751953], [156.092804, 7839.33252], [157.101105, 88228.429688], [158.109146, 7822.039551], [159.11673, 184782.0625], [161.096191, 10886.557617], [161.118683, 8248.360352], [161.132324, 222818.90625], [163.111298, 50520.007812], [163.148026, 30260.671875], [165.127457, 17975.333984], [167.107056, 10042.037109], [169.101532, 24589.236328], [171.116608, 75321.46875], [172.125275, 7124.56543], [173.096512, 6329.274902], [173.13237, 174329.984375], [175.112228, 26200.976562], [175.147949, 78012.648438], [177.090546, 6148.178223], [177.12738, 11263.198242], [179.106415, 11272.079102], [181.100342, 8652.319336], [181.10527, 8009.09668], [181.122345, 83081.8125], [183.116714, 28404.861328], [184.124374, 11260.592773], [185.096436, 11230.032227], [185.132385, 87998.695312], [187.111862, 12594.341797], [187.147873, 68622.070312], [189.127563, 16717.048828], [189.16362, 10133.503906], [191.10704, 13747.761719], [191.141861, 7305.217285], [193.122543, 41172.730469], [195.119095, 9373.28418], [195.138, 16838.494141], [196.124084, 8752.839844], [197.13266, 33503.683594], [198.139923, 7266.82959], [199.110001, 7478.58252], [199.147888, 178091.8125], [200.154404, 5276.980469], [201.163589, 47058.191406], [203.177505, 6314.208008], [205.122284, 20662.857422], [207.137924, 52812.824219], [209.132507, 29875.957031], [209.151855, 9863.337891], [211.148422, 34097.132812], [212.158051, 5587.567871], [213.127731, 8692.865234], [213.163483, 161457.53125], [213.184052, 7884.311035], [215.143463, 14502.708008], [215.179199, 81516.851562], [221.154327, 13600.040039], [223.147903, 12893.739258], [225.163376, 29301.720703], [227.143478, 36293.644531], [227.178879, 77553.296875], [229.159225, 12237.969727], [229.19545, 8052.128418], [233.152679, 9672.907227], [237.163651, 21930.511719], [239.179062, 76091.03125], [240.181747, 5792.472168], [241.158218, 16170.454102], [241.194473, 45862.652344], [243.17482, 14571.767578], [245.153534, 53216.480469], [247.169159, 57102.402344], [253.194687, 9772.439453], [254.202454, 45775.105469], [255.173538, 16454.648438], [255.209976, 44539.117188], [259.168488, 45311.390625], [261.184906, 62901.992188], [263.178497, 7907.591797], [273.184723, 47889.558594], [275.200378, 8208.196289], [277.19574, 7754.652344], [287.201294, 14617.945312], [293.22757, 7264.86084], [295.242554, 12233.849609], [299.200775, 15733.383789], [309.258636, 14607.525391], [319.242218, 45947.976562], [337.251648, 79685.117188], [355.262573, 980481.625], [356.265686, 9533.905273], [357.268463, 16395.373047], [373.272736, 31000.207031], [449.413208, 5534.547852], [504.695801, 5798.067871], [514.287048, 9730.186523], [514.354187, 170245.359375], [519.416138, 6530.237305], [524.680359, 5500.328613]], "ms2_explained_intensity": 0.9549}, {"metadata": {"COMPOUND_NAME": "Arginine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.396000", "EXACTMASS": "564.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H52N4O6/c1-16(6-9-25(37)38)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(13-17(29)14-23(26)35)34-28(32)33-12-4-5-22(31)27(39)40/h16-24,26,35-36H,4-15,31H2,1-3H3,(H,37,38)(H,39,40)(H3,32,33,34)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341722", "EXTRACTSCAN": "55", "SCANS": "55", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "55", "INCHIAUX": "HJXFCMSUACFSRU-LZBQLPDASA-N", "FORMULA": "C30H52N4O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-014i-3900070000-16d79d5d0af559198313"}, "peaks": [[52.62228, 2317.507812], [53.404289, 2517.130859], [59.562939, 2284.276367], [60.056332, 9664.043945], [62.82159, 20847.542969], [65.523682, 2853.811523], [67.054817, 3433.285889], [70.065826, 56595.167969], [72.081596, 17004.316406], [73.937576, 3355.009521], [74.627243, 2609.488281], [76.631363, 2718.764893], [78.545776, 2547.73584], [81.070343, 6728.281738], [91.054573, 6462.959473], [92.550903, 18490.738281], [93.070312, 6610.183594], [95.085907, 7005.824219], [97.076332, 6362.486816], [101.059807, 2908.158447], [105.07003, 9508.011719], [107.085716, 8278.65332], [112.087128, 28626.728516], [114.102821, 55921.226562], [115.444763, 2942.339355], [116.070702, 68579.46875], [119.085678, 11783.757812], [121.101112, 6408.176758], [130.097366, 36925.429688], [131.085693, 6806.050293], [133.100983, 12862.34082], [135.116608, 5680.639648], [143.08548, 5338.192871], [145.101501, 15222.354492], [147.116852, 11403.450195], [147.889801, 3095.116455], [157.100052, 5718.115234], [158.092239, 84169.578125], [158.973602, 2866.972412], [159.11705, 16718.873047], [161.132492, 7002.614258], [171.117172, 6472.954102], [173.131989, 6501.394043], [175.118958, 56939.914062], [182.036484, 3780.665771], [183.118164, 4018.230225], [185.132294, 10059.624023], [187.147461, 4955.400391], [199.148026, 12671.399414], [211.147583, 3316.339111], [213.164047, 10294.641602], [215.179214, 3595.736816], [221.152924, 3593.539307], [227.142166, 3210.546631], [227.17955, 3366.614258], [237.165985, 3795.956299], [239.179214, 9954.415039], [245.154434, 3551.13623], [247.168884, 3159.644775], [254.202621, 3743.275391], [273.184784, 3245.428467], [355.262512, 31513.392578], [429.490234, 3529.753906], [506.347443, 23974.724609], [516.267761, 3356.261963], [521.406738, 6966.360352], [547.384216, 8816.336914], [565.394897, 371991.84375]], "ms2_explained_intensity": 0.5568}, {"metadata": {"COMPOUND_NAME": "Arginine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.396000", "EXACTMASS": "564.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H52N4O6/c1-16(6-9-25(37)38)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(13-17(29)14-23(26)35)34-22(27(39)40)5-4-12-33-28(31)32/h16-24,26,34-36H,4-15H2,1-3H3,(H,37,38)(H,39,40)(H4,31,32,33)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341723", "EXTRACTSCAN": "56", "SCANS": "56", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "56", "INCHIAUX": "CBDMYCDDNJAMMO-LZBQLPDASA-N", "FORMULA": "C30H52N4O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-014i-3900070000-16d79d5d0af559198313"}, "peaks": [[52.62228, 2317.507812], [53.404289, 2517.130859], [59.562939, 2284.276367], [60.056332, 9664.043945], [62.82159, 20847.542969], [65.523682, 2853.811523], [67.054817, 3433.285889], [70.065826, 56595.167969], [72.081596, 17004.316406], [73.937576, 3355.009521], [74.627243, 2609.488281], [76.631363, 2718.764893], [78.545776, 2547.73584], [81.070343, 6728.281738], [91.054573, 6462.959473], [92.550903, 18490.738281], [93.070312, 6610.183594], [95.085907, 7005.824219], [97.076332, 6362.486816], [101.059807, 2908.158447], [105.07003, 9508.011719], [107.085716, 8278.65332], [112.087128, 28626.728516], [114.102821, 55921.226562], [115.444763, 2942.339355], [116.070702, 68579.46875], [119.085678, 11783.757812], [121.101112, 6408.176758], [130.097366, 36925.429688], [131.085693, 6806.050293], [133.100983, 12862.34082], [135.116608, 5680.639648], [143.08548, 5338.192871], [145.101501, 15222.354492], [147.116852, 11403.450195], [147.889801, 3095.116455], [157.100052, 5718.115234], [158.092239, 84169.578125], [158.973602, 2866.972412], [159.11705, 16718.873047], [161.132492, 7002.614258], [171.117172, 6472.954102], [173.131989, 6501.394043], [175.118958, 56939.914062], [182.036484, 3780.665771], [183.118164, 4018.230225], [185.132294, 10059.624023], [187.147461, 4955.400391], [199.148026, 12671.399414], [211.147583, 3316.339111], [213.164047, 10294.641602], [215.179214, 3595.736816], [221.152924, 3593.539307], [227.142166, 3210.546631], [227.17955, 3366.614258], [237.165985, 3795.956299], [239.179214, 9954.415039], [245.154434, 3551.13623], [247.168884, 3159.644775], [254.202621, 3743.275391], [273.184784, 3245.428467], [355.262512, 31513.392578], [429.490234, 3529.753906], [506.347443, 23974.724609], [516.267761, 3356.261963], [521.406738, 6966.360352], [547.384216, 8816.336914], [565.394897, 371991.84375]], "ms2_explained_intensity": 0.5568}, {"metadata": {"COMPOUND_NAME": "Asparagine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.338000", "EXACTMASS": "522.331", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H46N2O7/c1-14(4-7-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(10-15(27)11-21(25)31)30-20(26(36)37)13-23(29)33/h14-22,25,30-32H,4-13H2,1-3H3,(H2,29,33)(H,34,35)(H,36,37)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341724", "EXTRACTSCAN": "57", "SCANS": "57", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "57", "FORMULA": "C28H46N2O7", "INCHIAUX": "BIAYESGTNRBCCZ-MWUWKDHASA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-053r-2911010000-d6d1564f35feef0da0d9"}, "peaks": [[50.564362, 2238.624756], [54.61013, 2164.12085], [55.12093, 2538.802734], [57.249882, 2388.570557], [60.043591, 2465.885254], [60.800369, 2158.573486], [67.401909, 2689.590576], [70.065727, 7939.86084], [74.02433, 3090.382324], [77.713173, 2655.837402], [81.069992, 3014.448975], [84.004837, 2999.004639], [84.04985, 2185.667725], [84.870667, 2501.774902], [87.055702, 11365.112305], [89.059853, 4528.539062], [91.054657, 3853.074951], [92.553871, 11845.262695], [93.070267, 4207.308594], [93.949928, 2533.501221], [95.085831, 6638.597656], [105.07048, 6883.390137], [107.08567, 4616.733887], [109.101196, 4050.971436], [113.095612, 2644.401367], [116.034264, 4087.734131], [116.070686, 9848.771484], [119.085457, 9231.717773], [120.624359, 2783.81543], [121.100891, 3468.750977], [131.085358, 3334.526367], [132.065491, 5961.441406], [133.06073, 105905.40625], [133.068741, 2341.947754], [133.085312, 3457.76123], [133.100586, 8510.083984], [134.044418, 3160.279785], [145.100555, 13034.602539], [147.116669, 8621.220703], [155.085358, 3899.825684], [157.101105, 6859.328125], [158.432693, 3085.874756], [159.116425, 11405.425781], [161.132294, 5763.548828], [171.11644, 5138.435547], [183.116791, 4565.96582], [184.231857, 2976.643799], [185.131836, 7871.463867], [197.132294, 3452.594727], [199.14801, 11950.008789], [211.147903, 5740.408203], [211.211868, 2762.361816], [213.162659, 8681.861328], [227.142746, 4203.054688], [227.179993, 3991.04126], [239.17955, 6480.456543], [241.193756, 2972.802734], [245.153229, 3686.498047], [247.169525, 3732.50708], [254.203873, 4109.198242], [259.169952, 3666.404785], [319.237457, 2837.306641], [355.262604, 50489.285156], [356.265869, 3056.630859], [523.368042, 35275.535156]], "ms2_explained_intensity": 0.8176}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.320000", "EXACTMASS": "523.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H45NO8/c1-14(4-7-23(32)33)17-5-6-18-25-19(12-22(31)28(17,18)3)27(2)9-8-16(10-15(27)11-21(25)30)29-20(26(36)37)13-24(34)35/h14-22,25,29-31H,4-13H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341725", "EXTRACTSCAN": "58", "SCANS": "58", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "58", "FORMULA": "C28H45NO8", "INCHIAUX": "ROSPRWVLSSLSNG-MWUWKDHASA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0a59-2912010000-03f14440f8ac34c3b835"}, "peaks": [[53.08363, 1924.026611], [62.898201, 3200.578125], [65.561821, 2174.486572], [88.039772, 6194.531738], [90.366966, 2590.764893], [92.548851, 7720.133301], [95.086349, 3325.678711], [107.085678, 5888.411621], [116.034393, 4229.588379], [116.070953, 4185.562988], [119.085587, 8033.948242], [133.060913, 5652.964355], [133.101868, 4181.530762], [134.044769, 38975.152344], [145.101349, 6928.15918], [147.116287, 3845.814209], [155.085388, 3819.89502], [157.101196, 5057.54541], [159.116806, 9285.582031], [169.101471, 2670.246826], [183.117157, 4223.129395], [194.059326, 2535.130859], [197.134155, 3088.489502], [199.149673, 4412.554199], [211.148041, 3444.230469], [212.729431, 3650.54126], [213.163773, 5179.55127], [239.180298, 5040.85498], [264.777252, 3199.105469], [273.183655, 4422.050781], [355.26358, 36324.820312], [506.299011, 3840.124023], [524.308472, 5870.758301], [524.372559, 10690.993164]], "ms2_explained_intensity": 0.7763}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.324000", "EXACTMASS": "523.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H45NO8/c1-14(4-7-23(32)33)17-5-6-18-25-19(12-22(31)28(17,18)3)27(2)9-8-16(10-15(27)11-21(25)30)29-20(26(36)37)13-24(34)35/h14-22,25,29-31H,4-13H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341726", "EXTRACTSCAN": "59", "SCANS": "59", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "59", "FORMULA": "C28H45NO8", "INCHIAUX": "ROSPRWVLSSLSNG-MWUWKDHASA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0ac0-2923020000-2e9c73268949ce725279"}, "peaks": [[54.255489, 2032.335449], [58.257751, 3158.182373], [74.024246, 8327.106445], [74.137047, 2627.922607], [75.697723, 2610.152832], [79.054733, 4318.445312], [79.511848, 2544.990479], [81.070717, 6599.691895], [83.086319, 2963.352539], [83.51252, 3380.077148], [86.096916, 14673.067383], [87.100304, 5487.457031], [88.039757, 16356.682617], [91.054703, 2691.55835], [92.54879, 9683.011719], [92.554871, 5190.110352], [93.070351, 4913.141113], [95.085968, 5931.024902], [101.060013, 2721.675781], [105.069923, 8211.129883], [107.085518, 11665.357422], [115.677872, 2933.770996], [116.034286, 7395.578613], [117.07003, 3704.320801], [119.085533, 11801.115234], [121.101051, 3749.752441], [121.696541, 2791.033447], [131.085388, 6984.291504], [131.482498, 2857.056885], [132.092728, 3110.233887], [132.101929, 24390.572266], [133.104141, 9987.986328], [134.044678, 85673.15625], [135.116913, 4212.462402], [143.085587, 5830.041504], [145.100998, 20953.457031], [147.117157, 15580.130859], [157.102036, 6331.87793], [159.116837, 16334.101562], [161.131897, 8751.245117], [171.116806, 3914.295898], [173.132004, 4792.883301], [183.117203, 4526.808594], [185.131607, 13873.274414], [187.147827, 4703.125977], [199.148041, 14983.658203], [209.132858, 5583.341797], [211.147354, 3860.398193], [212.151733, 3354.040283], [213.163162, 13685.856445], [214.166794, 4127.54541], [227.141586, 4852.060059], [227.179367, 9802.916992], [239.179276, 9737.152344], [241.194702, 3050.635254], [245.154602, 7047.038086], [247.167542, 6201.300293], [254.202591, 7483.44043], [271.171906, 3318.944336], [319.241608, 4103.916016], [320.792236, 3150.963867], [337.251678, 5022.642578], [355.262848, 75658.5], [356.265778, 12384.955078], [357.269592, 18189.669922], [488.3013, 21075.507812], [497.910889, 3835.976807], [506.310852, 23219.974609], [524.316223, 47828.386719], [524.384277, 17211.650391]], "ms2_explained_intensity": 0.7894}, {"metadata": {"COMPOUND_NAME": "Glutamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.353000", "EXACTMASS": "536.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H48N2O7/c1-15(4-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(12-16(28)13-22(26)32)31-21(27(37)38)7-8-24(30)34/h15-23,26,31-33H,4-14H2,1-3H3,(H2,30,34)(H,35,36)(H,37,38)/t15-,16+,17?,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341727", "EXTRACTSCAN": "60", "SCANS": "60", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "60", "FORMULA": "C29H48N2O7", "INCHIAUX": "FTPPCMXFWFIIQM-BWQRVVCDSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0012-2901030000-3bd9f697717954b4d3cd"}, "peaks": [[55.640961, 2412.386475], [59.70969, 4811.29834], [59.712502, 3627.09375], [63.071949, 2224.192627], [65.882713, 2748.128174], [65.986351, 2462.597656], [80.789093, 2776.682861], [84.044861, 9215.157227], [84.081207, 12869.914062], [86.09684, 6272.738281], [87.681351, 2551.737061], [92.550568, 20146.560547], [105.070351, 5792.208984], [107.085663, 6172.778809], [109.101486, 2793.518311], [119.085579, 6176.304199], [127.848824, 2748.656982], [128.107117, 10562.015625], [129.110596, 3861.827393], [130.049866, 33846.300781], [130.086319, 12023.165039], [131.085388, 3519.820557], [133.101273, 9491.889648], [137.211075, 3193.735107], [145.10141, 12603.610352], [145.133377, 27470.607422], [146.136978, 9704.195312], [147.076202, 40544.375], [147.113632, 12753.068359], [150.058487, 4073.199463], [157.10083, 5524.194824], [159.11647, 9393.445312], [174.433441, 2842.888916], [175.799988, 3367.03418], [185.132706, 3803.964844], [199.148056, 7559.626465], [200.15242, 4757.619629], [213.163712, 5627.203613], [239.179688, 6578.282715], [245.153625, 4906.702637], [355.263794, 24251.275391], [356.266113, 4171.185059], [357.27124, 3947.317139], [403.74115, 3174.44751], [461.141602, 3159.790039], [464.438599, 3243.049805], [514.444763, 3721.028809], [519.384155, 5144.977051], [537.415405, 68555.34375], [543.879395, 3183.58667]], "ms2_explained_intensity": 0.6412}, {"metadata": {"COMPOUND_NAME": "Glycine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.316000", "EXACTMASS": "465.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H43NO6/c1-14(4-7-22(30)31)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(27-13-23(32)33)10-15(25)11-20(24)28/h14-21,24,27-29H,4-13H2,1-3H3,(H,30,31)(H,32,33)/t14-,15+,16?,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341728", "EXTRACTSCAN": "61", "SCANS": "61", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "61", "FORMULA": "C26H43NO6", "INCHIAUX": "FHWOMWCZXVVWPN-FTKNGHMZSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0aos-2944400000-9f39c3d1346f840b9143"}, "peaks": [[51.810051, 10316.342773], [51.812729, 63494.085938], [55.05513, 27799.875], [55.057098, 3817.836426], [58.444019, 4376.46582], [67.055023, 37679.40625], [69.070457, 13365.980469], [71.049721, 8016.949707], [76.039963, 375211.8125], [77.413177, 5060.81543], [79.054871, 61744.769531], [81.066101, 8645.270508], [81.070503, 112838.757812], [83.049583, 18554.130859], [83.086357, 27407.035156], [83.125488, 5114.247559], [85.065353, 35276.210938], [91.054749, 56362.597656], [91.086853, 4847.325684], [91.824944, 4674.414551], [92.550194, 35567.15625], [93.065178, 8015.855469], [93.07048, 105006.117188], [95.085938, 159273.546875], [97.065109, 8938.0625], [99.044403, 26227.476562], [101.060043, 59453.226562], [105.07019, 180566.78125], [107.085762, 198087.828125], [109.064651, 17132.763672], [109.101433, 90418.570312], [114.055473, 16578.5], [115.075859, 7234.965332], [117.070038, 43191.925781], [119.085632, 230871.765625], [121.101257, 109215.289062], [123.080559, 33224.394531], [123.116791, 21458.685547], [127.075233, 16014.629883], [128.06218, 6938.714355], [129.069916, 31007.339844], [130.077866, 6136.863281], [131.075806, 8830.515625], [131.085419, 160918.34375], [133.091217, 12320.740234], [133.101059, 209376.640625], [135.080505, 14762.100586], [135.116745, 93469.023438], [137.095795, 12861.696289], [139.074753, 10306.875], [141.069458, 7817.435059], [141.090775, 14896.643555], [142.077332, 6850.145996], [143.085373, 102181.820312], [144.093094, 26578.417969], [145.089325, 12290.728516], [145.101044, 383423.15625], [147.080643, 10428.033203], [147.116653, 273523.28125], [147.126297, 5279.069336], [149.096161, 27140.714844], [149.132217, 44865.746094], [153.09111, 10471.665039], [155.085388, 24465.802734], [156.092834, 12578.46875], [157.088181, 7122.282227], [157.101105, 187130.3125], [157.11084, 3826.512695], [158.108307, 13134.628906], [159.103134, 13659.991211], [159.116623, 367883.6875], [161.096085, 8222.179688], [161.132248, 162784.53125], [163.111618, 17301.488281], [163.147598, 20310.507812], [165.126831, 10625.308594], [167.085831, 7586.451172], [167.106522, 32375.921875], [169.100845, 58826.496094], [171.116638, 168452.75], [171.131363, 8440.003906], [172.124832, 10632.888672], [173.096283, 16230.202148], [173.132141, 139941.375], [175.111694, 29448.492188], [175.147888, 52629.617188], [177.127075, 15874.126953], [179.106339, 7495.514648], [181.10083, 20203.779297], [181.121902, 36963.636719], [183.116623, 96221.890625], [184.124557, 14226.912109], [185.096146, 18658.720703], [185.132355, 211395.28125], [186.139572, 16393.537109], [187.111618, 16099.850586], [187.147934, 75264.703125], [189.126892, 19727.796875], [189.162689, 28896.636719], [191.106415, 18453.058594], [193.122375, 43503.992188], [195.118179, 26783.779297], [195.135269, 25700.716797], [196.124741, 14282.475586], [197.132507, 80418.523438], [198.139893, 17828.867188], [199.12886, 7209.731445], [199.147873, 299329.125], [199.166672, 8765.399414], [200.155426, 7121.586426], [201.127472, 7051.180176], [201.163177, 55761.070312], [205.121979, 14454.884766], [205.159851, 6515.444824], [207.137726, 37200.488281], [209.132172, 116920.773438], [209.15097, 6427.179688], [210.140305, 8021.782715], [211.074951, 9576.253906], [211.147873, 108708.367188], [212.155853, 15662.662109], [213.130157, 13273.404297], [213.163391, 258238.1875], [213.184082, 9255.495117], [215.142609, 9716.358398], [215.179321, 60332.535156], [217.158844, 8960.295898], [219.137253, 11051.953125], [221.153381, 32766.669922], [223.148224, 29496.146484], [225.16362, 66768.015625], [225.646164, 5271.013672], [227.143478, 123216.4375], [227.178802, 180861.125], [229.158432, 30608.980469], [229.194733, 15609.621094], [233.153198, 17408.640625], [235.147919, 8290.533203], [235.1689, 13039.268555], [237.163574, 52029.167969], [239.179108, 236419.671875], [241.158676, 20015.824219], [241.194824, 73734.890625], [243.173981, 17065.162109], [245.153107, 192420.953125], [247.16893, 94936.054688], [249.162827, 10930.875977], [251.179642, 12190.464844], [253.194824, 31559.630859], [254.202423, 147948.5625], [254.228775, 10664.137695], [255.174072, 14204.239258], [255.210251, 61790.152344], [259.168884, 82811.8125], [261.184235, 73081.101562], [263.178436, 15843.90332], [265.194489, 7304.337402], [267.174377, 7154.876465], [267.212341, 7388.450684], [271.170959, 8680.571289], [273.184235, 71736.5], [275.201447, 6800.0625], [281.189941, 11375.499023], [285.18454, 9697.566406], [287.199554, 24529.042969], [293.226196, 7429.863281], [295.241425, 14465.912109], [299.199097, 26985.21875], [301.216064, 8316.125977], [309.22287, 7315.068359], [309.257385, 18373.1875], [313.215607, 68146.085938], [319.241089, 114505.835938], [321.237854, 5954.739746], [337.251801, 140148.5625], [340.238708, 8340.632812], [355.262512, 2019628.625], [373.273926, 32895.121094], [384.29187, 7798.01123], [412.285309, 16908.625], [413.195007, 14508.254883], [430.294525, 770814.0], [448.305328, 454278.5625], [466.315247, 1205930.75]], "ms2_explained_intensity": 0.8863}, {"metadata": {"COMPOUND_NAME": "Glycine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.316000", "EXACTMASS": "465.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H43NO6/c1-14(4-7-22(30)31)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(27-13-23(32)33)10-15(25)11-20(24)28/h14-21,24,27-29H,4-13H2,1-3H3,(H,30,31)(H,32,33)/t14-,15+,16?,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341729", "EXTRACTSCAN": "62", "SCANS": "62", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "62", "FORMULA": "C26H43NO6", "INCHIAUX": "FHWOMWCZXVVWPN-FTKNGHMZSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0a4i-1956000000-163aebdab9ac842a0c1a"}, "peaks": [[51.812641, 4020.376953], [55.054981, 9482.919922], [67.05484, 12275.898438], [69.070488, 4096.148926], [72.049248, 2781.318115], [74.101173, 2878.406982], [76.039993, 98488.921875], [76.076302, 5003.062012], [79.054703, 15529.438477], [81.07045, 31934.927734], [82.743813, 3033.47168], [83.049431, 3297.179932], [83.085983, 8943.913086], [85.065201, 11134.583984], [88.813629, 3360.418457], [91.054703, 16739.320312], [92.549339, 11060.845703], [93.07029, 30302.005859], [95.085922, 42520.234375], [96.679512, 3267.202881], [97.06501, 4316.715332], [99.038643, 2981.452393], [99.04496, 7121.827148], [101.060097, 26716.158203], [104.452469, 3284.927002], [105.070183, 56483.339844], [107.085808, 68621.1875], [109.06517, 5391.683594], [109.10144, 29732.603516], [111.080009, 3379.681396], [117.069847, 12098.900391], [118.022537, 3247.887207], [119.085663, 74770.984375], [121.101219, 31488.494141], [123.080513, 9950.021484], [123.116829, 5180.938965], [127.074867, 6663.532227], [129.069595, 9145.676758], [131.08548, 46892.21875], [133.101013, 69601.398438], [135.116745, 33174.480469], [137.096207, 5304.666992], [141.090927, 4979.479492], [141.153168, 2975.222168], [143.085358, 32496.394531], [144.093521, 6097.745605], [145.089325, 5600.654785], [145.100998, 121180.890625], [147.105392, 5917.371582], [147.116669, 76630.953125], [147.371429, 3252.063721], [149.095581, 5709.83252], [149.132584, 20013.892578], [153.090927, 4966.375977], [155.085114, 8776.90332], [155.10434, 3400.416748], [157.100983, 50018.285156], [159.116623, 116359.640625], [159.126862, 3109.480469], [161.132111, 46487.230469], [163.11142, 6587.302734], [163.148758, 7939.223145], [167.106384, 7183.416016], [169.100693, 17240.646484], [170.109421, 5638.410645], [171.116745, 46404.652344], [172.124573, 4958.189941], [173.132233, 45790.476562], [175.111679, 6998.564453], [175.148056, 10974.094727], [177.12709, 8110.864258], [181.101074, 4221.73291], [181.122055, 11712.996094], [183.116699, 31748.197266], [185.096741, 7764.367676], [185.132263, 70334.757812], [187.11232, 5249.210449], [187.147888, 34420.40625], [189.126816, 4705.331055], [189.163422, 5321.053223], [191.105865, 4804.771973], [191.143433, 3710.027344], [193.122299, 10058.793945], [195.116974, 7163.070312], [195.138153, 11742.869141], [196.124451, 5829.643555], [197.132507, 26627.667969], [198.140869, 4274.01416], [199.147903, 94919.890625], [201.127731, 5434.056641], [201.163513, 20956.570312], [202.373199, 3246.23877], [203.1427, 3930.32251], [205.122223, 3775.689941], [207.119629, 4138.414551], [207.138474, 10936.890625], [209.132172, 41808.160156], [209.15152, 5624.436523], [211.14772, 39727.800781], [212.155655, 4112.430664], [213.163376, 79178.554688], [215.17894, 16633.505859], [221.153244, 13391.829102], [223.147354, 11247.081055], [225.163132, 25634.863281], [227.143265, 49418.261719], [227.178543, 57280.363281], [229.158386, 11744.25293], [233.153351, 10245.783203], [235.168259, 6117.319336], [237.163849, 12329.020508], [239.178818, 69277.070312], [241.157379, 8258.251953], [241.194351, 27015.853516], [243.174072, 5456.405273], [245.153336, 80662.804688], [247.169098, 37681.910156], [249.162888, 3325.241211], [251.179337, 4798.387695], [253.195496, 7510.744629], [254.202362, 49681.238281], [255.17366, 5690.313965], [255.210526, 14749.472656], [259.168854, 39550.238281], [261.184509, 25484.277344], [273.184113, 33504.6875], [275.200897, 4424.071777], [287.201477, 10833.298828], [295.207214, 4240.518066], [295.241852, 4670.756836], [299.19989, 9431.525391], [309.258057, 6240.272461], [313.21524, 6440.784668], [319.240692, 52394.820312], [337.214233, 4876.437012], [337.252258, 59370.164062], [355.262482, 934174.3125], [358.147858, 3338.833984], [373.271637, 23674.326172], [430.292816, 12029.583984], [466.311401, 83889.789062]], "ms2_explained_intensity": 0.9597}, {"metadata": {"COMPOUND_NAME": "glycylvaline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.384000", "EXACTMASS": "564.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H52N2O7/c1-16(2)28(29(39)40)33-25(36)15-32-19-10-11-30(4)18(12-19)13-23(34)27-21-8-7-20(17(3)6-9-26(37)38)31(21,5)24(35)14-22(27)30/h16-24,27-28,32,34-35H,6-15H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t17-,18+,19?,20-,21+,22+,23-,24+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341730", "EXTRACTSCAN": "63", "SCANS": "63", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "63", "FORMULA": "C31H52N2O7", "INCHIAUX": "STNOPELIFFXISI-UGVIKRQQSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00or-1911040000-961547132cda713bfd74"}, "peaks": [[55.054901, 3319.860596], [58.310829, 3052.644043], [58.59903, 3363.706055], [58.818039, 7555.527832], [60.819069, 5540.536133], [62.817471, 4249.934082], [62.820351, 11827.069336], [64.900787, 3258.304443], [64.915894, 3870.83374], [65.113892, 3960.645264], [67.054901, 4309.79834], [72.081467, 56126.824219], [81.070427, 10574.885742], [91.054817, 5835.459473], [92.549522, 20251.822266], [92.555634, 5863.580078], [93.070396, 5286.52832], [95.085899, 14663.199219], [99.043961, 4531.686035], [101.059578, 5290.431152], [103.05439, 4146.714355], [105.070236, 14101.160156], [107.086037, 15580.341797], [109.101448, 7599.44873], [118.086441, 79925.789062], [119.085831, 19856.140625], [121.101089, 9229.304688], [129.094543, 3951.314697], [129.102219, 173674.578125], [129.11203, 4741.399414], [131.085693, 17126.275391], [133.101364, 13072.388672], [135.116714, 8998.014648], [137.087204, 4644.226074], [143.085831, 12091.999023], [145.101151, 35931.875], [147.116669, 23849.535156], [157.098389, 29743.351562], [159.116562, 28103.355469], [161.131882, 20028.53125], [169.100922, 10704.540039], [171.116852, 15238.199219], [173.132217, 9631.833984], [175.091949, 6928.219727], [175.095078, 3503.023926], [175.107559, 220642.125], [183.117142, 17101.824219], [185.132065, 21021.53125], [187.148453, 9574.388672], [199.148148, 25206.15625], [209.13266, 12147.686523], [213.164017, 24150.240234], [215.179733, 4879.026855], [225.162872, 6334.313965], [227.143127, 8499.331055], [227.179947, 11281.883789], [237.16304, 5469.488281], [239.179352, 25732.083984], [241.195572, 7739.470703], [245.154129, 18908.898438], [247.167664, 6831.164551], [254.203079, 13200.148438], [255.21051, 5331.068848], [259.170074, 9643.87793], [273.185425, 5519.665527], [337.251923, 8441.319336], [353.246033, 6002.492188], [355.262421, 95290.0625], [355.304138, 7568.887695], [366.467224, 4518.610352], [384.288361, 24080.076172], [397.725983, 5575.116699], [402.300507, 6209.64209], [420.309326, 8760.751953], [506.35202, 12563.0625], [529.362488, 125714.492188], [547.373596, 98608.671875], [552.26886, 4469.526855], [565.384216, 215438.09375]], "ms2_explained_intensity": 0.8159}, {"metadata": {"COMPOUND_NAME": "glycylvaline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.384000", "EXACTMASS": "564.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H52N2O7/c1-16(2)28(29(39)40)33-25(36)15-32-19-10-11-30(4)18(12-19)13-23(34)27-21-8-7-20(17(3)6-9-26(37)38)31(21,5)24(35)14-22(27)30/h16-24,27-28,32,34-35H,6-15H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t17-,18+,19?,20-,21+,22+,23-,24+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341731", "EXTRACTSCAN": "64", "SCANS": "64", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "64", "FORMULA": "C31H52N2O7", "INCHIAUX": "STNOPELIFFXISI-UGVIKRQQSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-1910010000-f0fdbb35833e226d6cd0"}, "peaks": [[52.534801, 2565.621582], [55.054901, 5795.154785], [58.09956, 2864.055664], [62.82032, 15605.142578], [67.054893, 8313.241211], [72.08149, 117525.40625], [72.087463, 4001.141846], [79.05468, 8167.760254], [81.07048, 18917.345703], [83.085983, 7194.35791], [85.065277, 6174.896484], [91.05455, 12157.279297], [92.553833, 15912.586914], [93.070282, 13582.041992], [95.085876, 23154.861328], [99.04406, 5324.488281], [101.06015, 8963.138672], [105.070251, 34870.042969], [107.085907, 35673.332031], [109.064827, 3306.425293], [109.101471, 14045.520508], [116.070427, 5535.919434], [117.070099, 7131.025879], [118.086449, 176063.890625], [118.095078, 7764.722168], [119.085632, 36484.367188], [121.065178, 3112.196777], [121.101547, 15563.328125], [123.080193, 5457.970703], [129.102264, 426552.96875], [130.078079, 5541.406738], [131.085464, 27417.396484], [133.101227, 30189.613281], [135.117081, 16536.298828], [143.085571, 14600.929688], [145.101074, 63330.816406], [147.116409, 35657.421875], [149.132339, 6823.499023], [155.085541, 4785.61377], [157.097412, 75014.054688], [159.116684, 51603.265625], [161.132278, 17421.900391], [163.14856, 4626.840332], [167.105682, 4631.730957], [169.100983, 9590.15332], [171.116852, 24527.095703], [173.13179, 23480.390625], [175.10759, 699108.375], [175.14798, 10150.837891], [177.092331, 3223.142822], [183.116562, 12673.198242], [185.132904, 29412.126953], [187.110199, 4473.92627], [187.148117, 14697.439453], [191.105453, 4453.628906], [196.124664, 3997.2854], [197.132812, 9611.321289], [199.148254, 39189.078125], [201.164246, 6919.17334], [207.137451, 6030.864258], [209.132111, 13153.217773], [211.148224, 17794.523438], [212.15567, 3387.595215], [213.163666, 39201.230469], [215.179703, 7981.466309], [221.154236, 4153.876953], [223.147675, 5461.524902], [225.163452, 8982.629883], [227.1427, 14816.235352], [227.179138, 25673.582031], [237.164551, 5245.783691], [239.179123, 35624.425781], [241.157684, 3696.291992], [241.195572, 9290.631836], [245.153564, 22307.058594], [247.168655, 22584.792969], [254.202225, 23025.927734], [255.211197, 7026.827148], [259.169342, 12047.073242], [261.184052, 10218.779297], [273.184174, 8822.760742], [319.241272, 9080.856445], [337.25235, 9646.967773], [355.217773, 7866.444336], [355.262451, 192852.671875], [361.612274, 3353.824707], [506.349701, 10333.0625], [529.364319, 22377.466797], [534.867981, 3380.737305], [547.373596, 43621.046875], [565.384583, 301029.5]], "ms2_explained_intensity": 0.8872}, {"metadata": {"COMPOUND_NAME": "Histidine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "546.354000", "EXACTMASS": "545.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H47N3O6/c1-16(4-7-26(36)37)20-5-6-21-27-22(13-25(35)30(20,21)3)29(2)9-8-18(10-17(29)11-24(27)34)33-23(28(38)39)12-19-14-31-15-32-19/h14-18,20-25,27,33-35H,4-13H2,1-3H3,(H,31,32)(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341732", "EXTRACTSCAN": "65", "SCANS": "65", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "65", "FORMULA": "C30H47N3O6", "INCHIAUX": "LAISECILVNCOIT-QTCUUKFCSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0bta-0910020000-6a81f69eb55c8a3e1327"}, "peaks": [[55.05508, 9115.705078], [60.702541, 11191.003906], [60.705841, 43446.417969], [64.854797, 5258.133301], [67.05484, 10641.176758], [71.011963, 4395.631348], [71.253693, 4191.55957], [79.054787, 18986.134766], [81.070396, 27228.205078], [83.060997, 31293.470703], [83.086143, 10080.574219], [85.065376, 7111.983887], [91.054588, 18220.371094], [92.550957, 44692.878906], [93.045212, 23357.519531], [93.070351, 27074.724609], [95.060791, 48726.503906], [95.085953, 38466.882812], [99.044144, 5275.06543], [101.059853, 11138.919922], [105.070251, 44466.25], [107.085854, 47335.574219], [109.065063, 4563.70166], [109.101646, 24922.632812], [110.07151, 984634.6875], [112.087334, 8583.265625], [115.643112, 5406.859863], [117.07032, 6820.081055], [119.085617, 71558.882812], [121.101143, 26061.558594], [123.080437, 9112.244141], [123.117104, 6724.768066], [125.623932, 4922.727539], [129.069778, 8855.426758], [131.08522, 39530.832031], [133.101196, 47172.074219], [133.940811, 5128.130371], [135.11702, 21804.992188], [136.583481, 4902.646973], [138.06604, 7134.417969], [139.049927, 6150.720215], [142.077209, 4813.215332], [143.085205, 24378.449219], [145.100922, 88951.28125], [145.522552, 4625.617676], [147.116592, 53066.835938], [149.132431, 9237.738281], [154.620331, 5024.558105], [155.725922, 4879.44873], [156.076614, 1591545.625], [157.101196, 50298.773438], [159.116669, 82904.882812], [161.132584, 34244.488281], [169.101486, 16982.583984], [171.116348, 32805.710938], [173.132156, 28004.941406], [175.148575, 7980.895996], [181.122574, 10422.668945], [183.117325, 26112.839844], [185.132431, 48070.996094], [187.147934, 25224.289062], [189.162872, 6666.434082], [193.122147, 6484.185547], [197.132965, 14148.220703], [199.147842, 54478.207031], [201.163452, 17694.380859], [207.135773, 5502.615723], [209.132172, 22087.542969], [211.14769, 26177.447266], [213.163406, 54201.1875], [215.17894, 11120.058594], [223.148331, 9463.291992], [225.163162, 18696.232422], [227.143173, 23538.300781], [227.17926, 35795.421875], [229.159592, 7886.405762], [237.163467, 7416.800293], [239.178802, 54682.320312], [241.159073, 7881.119141], [241.194244, 8271.302734], [245.153625, 15893.707031], [247.168884, 15945.038086], [254.202927, 29142.167969], [255.210861, 13718.233398], [259.1698, 14828.12793], [261.18512, 14274.125977], [273.185181, 19842.634766], [287.200958, 6575.37207], [319.23996, 10318.25], [337.251862, 13902.931641], [355.262329, 155254.78125], [500.351532, 14388.757812], [528.343933, 8065.989258], [546.352905, 851975.6875]], "ms2_explained_intensity": 0.8177}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.310000", "EXACTMASS": "507.302", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H45NO5S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21-9-11-35-26(21)34/h15-23,25,29-31H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341733", "EXTRACTSCAN": "66", "SCANS": "66", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "66", "FORMULA": "C28H45NO5S", "INCHIAUX": "VYCOETMQRYWLJC-FBVBCIPJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0a4i-1934000000-57e3923b00d89a867ac1"}, "peaks": [[52.476002, 8429.709961], [55.054729, 32641.154297], [56.050411, 54222.90625], [56.47826, 9485.669922], [56.48333, 29058.472656], [64.485771, 9328.816406], [67.054993, 69122.617188], [68.874779, 8838.195312], [69.070343, 25660.136719], [70.06588, 74576.59375], [71.069, 11175.712891], [71.338303, 8221.833984], [79.054916, 89214.5], [81.066177, 15211.327148], [81.070473, 200274.078125], [83.049606, 26895.40625], [83.086227, 74886.929688], [85.06517, 51253.210938], [88.814819, 11305.033203], [90.037743, 869446.625], [90.043556, 27046.164062], [91.054703, 118344.476562], [92.550194, 44244.511719], [93.070389, 188530.25], [95.049637, 14836.770508], [95.085953, 256268.5], [97.101387, 22622.699219], [99.044342, 51616.914062], [100.021568, 17985.960938], [101.005829, 14191.269531], [101.060089, 115073.015625], [105.063049, 18668.257812], [105.07016, 358487.59375], [107.085892, 363168.875], [107.09314, 16969.539062], [108.088913, 10771.974609], [109.064758, 32901.515625], [109.094177, 15120.151367], [109.101418, 181448.421875], [111.080223, 10344.242188], [116.07077, 279823.3125], [117.069977, 59194.453125], [117.074188, 61592.96875], [118.032303, 1767704.875], [118.039177, 20890.583984], [118.041206, 21251.285156], [118.075462, 23191.9375], [119.085693, 430449.34375], [119.092613, 9461.996094], [119.094223, 16772.519531], [120.089157, 16747.261719], [121.064369, 17535.992188], [121.093483, 9041.091797], [121.101227, 200206.4375], [123.080711, 58056.667969], [123.116821, 46166.152344], [123.818176, 10623.074219], [123.83017, 9095.983398], [127.075279, 40631.542969], [128.061996, 17048.021484], [129.070114, 50407.105469], [130.077454, 16255.859375], [131.085495, 304013.46875], [132.088562, 12954.462891], [133.101013, 368891.25], [135.080643, 21766.058594], [135.116669, 163308.09375], [137.095901, 27455.683594], [141.027283, 12176.307617], [141.091049, 29330.771484], [142.077454, 29614.679688], [143.085556, 179048.765625], [144.093536, 35289.480469], [145.089401, 24608.140625], [145.101089, 667749.0], [146.104568, 29078.128906], [147.08049, 20936.048828], [147.11673, 469344.65625], [149.096024, 49306.753906], [149.132339, 75047.109375], [153.090622, 24968.904297], [155.085617, 35775.765625], [156.093079, 29912.150391], [157.101028, 323041.59375], [157.114548, 11460.125], [158.108185, 26876.222656], [159.103195, 17085.753906], [159.107407, 10903.135742], [159.116714, 606095.625], [160.12027, 26830.017578], [161.096069, 13511.425781], [161.132355, 229209.0], [163.111847, 29561.054688], [163.148407, 27177.384766], [165.127731, 16803.814453], [167.10672, 39639.953125], [169.100891, 102044.734375], [170.107941, 21123.832031], [171.116653, 244840.28125], [172.122437, 19088.662109], [173.09642, 22881.013672], [173.13237, 236514.046875], [175.112503, 32538.078125], [175.148193, 85331.367188], [177.127991, 28562.769531], [179.107101, 13450.053711], [181.101456, 32844.386719], [181.12175, 66380.390625], [182.108551, 10981.537109], [183.116745, 161780.4375], [184.124359, 28272.347656], [185.096497, 28741.916016], [185.132339, 368178.75], [186.138123, 32903.449219], [187.112, 23494.064453], [187.148224, 158739.5], [189.127792, 25523.728516], [189.164337, 43005.074219], [191.107147, 37303.894531], [191.143524, 13542.317383], [193.121887, 62498.796875], [194.108673, 12322.9375], [195.03006, 10086.363281], [195.117432, 37371.230469], [195.13829, 39308.792969], [196.09613, 10607.974609], [196.125443, 32052.197266], [197.132019, 124412.234375], [198.140259, 22081.072266], [199.113007, 22238.955078], [199.14798, 511347.4375], [200.1539, 30056.861328], [201.164062, 121517.65625], [203.144165, 19466.839844], [205.122421, 23627.611328], [207.137238, 54192.046875], [209.132523, 223207.0], [209.151062, 12824.176758], [210.140091, 29131.951172], [211.147736, 202563.21875], [212.15593, 18519.195312], [213.163559, 499069.71875], [214.168457, 13744.155273], [215.143723, 34183.484375], [215.179382, 104159.804688], [219.139725, 18947.679688], [221.153625, 49761.390625], [223.148041, 68624.835938], [225.163544, 133067.84375], [227.143433, 227067.03125], [227.178955, 286112.6875], [227.200119, 18547.587891], [228.18396, 15247.098633], [229.158783, 50318.648438], [229.193207, 14595.745117], [233.155014, 29440.369141], [235.170761, 33243.628906], [237.162598, 82091.351562], [239.179092, 396933.90625], [240.183197, 18210.257812], [241.159546, 42447.195312], [241.19455, 125355.3125], [243.175507, 25129.775391], [245.153412, 381577.65625], [247.169098, 184304.46875], [249.185791, 11727.844727], [251.179413, 21036.699219], [253.195007, 21729.605469], [254.202621, 234454.640625], [255.175781, 35622.210938], [255.210083, 114054.367188], [259.168915, 188485.828125], [259.193604, 13346.609375], [261.185333, 141186.3125], [262.189758, 12984.039062], [267.212799, 11264.677734], [269.191833, 20357.521484], [273.184479, 139502.53125], [275.202393, 22455.513672], [277.19693, 19141.224609], [281.195709, 13365.182617], [287.202789, 43185.289062], [293.23056, 13655.626953], [295.207336, 12458.825195], [295.243835, 15532.046875], [299.201813, 41214.945312], [309.257568, 21880.828125], [313.21933, 19691.019531], [319.241272, 223228.65625], [337.252167, 256867.609375], [355.175507, 47649.683594], [355.197113, 82084.390625], [355.21933, 85259.882812], [355.262665, 3981664.5], [356.2659, 46999.027344], [357.269653, 139715.46875], [373.273132, 115446.703125], [472.286774, 174977.890625], [490.30426, 36901.300781], [508.30719, 78159.851562], [508.366211, 439520.4375]], "ms2_explained_intensity": 0.9419}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.309000", "EXACTMASS": "507.302", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H45NO5S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21-9-11-35-26(21)34/h15-23,25,29-31H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341734", "EXTRACTSCAN": "67", "SCANS": "67", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "67", "FORMULA": "C28H45NO5S", "INCHIAUX": "VYCOETMQRYWLJC-FBVBCIPJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0a4i-2934210000-1c2b998d6a790a47779f"}, "peaks": [[52.474201, 31102.857422], [52.476219, 119672.773438], [54.477409, 43418.554688], [55.054981, 94586.023438], [56.050362, 67650.796875], [56.4785, 62608.859375], [56.484501, 71728.476562], [67.054779, 116491.46875], [69.07048, 49523.472656], [70.065773, 64690.453125], [72.08149, 449757.65625], [79.054749, 124242.296875], [81.070396, 299771.21875], [83.049599, 49096.441406], [83.08593, 85329.203125], [85.065353, 56080.050781], [89.274582, 41712.0625], [90.037727, 1171826.25], [91.054848, 186385.84375], [92.550423, 222238.75], [93.070381, 381656.0625], [95.085907, 413319.84375], [101.059837, 146948.078125], [105.070129, 557251.5], [107.08577, 557814.0625], [109.101463, 275405.4375], [116.070709, 205427.390625], [117.069733, 76978.632812], [118.023804, 87541.054688], [118.03228, 2098418.5], [118.086403, 1045858.6875], [118.094833, 48294.390625], [119.085663, 681795.1875], [121.101158, 329157.96875], [123.08033, 78325.601562], [123.116364, 70062.179688], [127.075539, 48145.386719], [128.053314, 38201.355469], [129.070023, 106313.25], [131.085495, 488060.46875], [133.101059, 589389.8125], [135.080139, 49783.507812], [135.116547, 222442.0625], [141.090851, 38883.371094], [143.085403, 326217.15625], [144.092926, 45870.503906], [145.089325, 49561.605469], [145.100998, 1213949.5], [147.116714, 732462.8125], [149.096344, 61401.382812], [149.132431, 144580.8125], [155.084946, 51795.820312], [157.101013, 619728.375], [159.11673, 1039745.375], [161.132248, 542786.0], [163.112701, 49257.960938], [163.148178, 56267.660156], [167.106445, 91834.101562], [169.101013, 173866.015625], [171.116623, 463682.9375], [172.121292, 36234.625], [173.095322, 59555.273438], [173.132034, 340824.59375], [173.247162, 42167.34375], [175.112167, 86567.101562], [175.147827, 157457.5625], [177.12825, 45143.332031], [181.099899, 47389.582031], [181.122009, 74874.0625], [183.117004, 284192.09375], [184.123566, 39689.09375], [185.095703, 68778.015625], [185.132339, 719183.0625], [186.14035, 62720.347656], [187.147873, 277217.59375], [191.106491, 61116.78125], [193.122284, 120681.007812], [195.116623, 94934.414062], [196.124557, 56131.539062], [197.132675, 203557.71875], [198.139984, 54670.695312], [199.14798, 862618.8125], [201.163055, 218209.015625], [203.14241, 48895.296875], [205.121063, 51430.929688], [207.138351, 108380.0], [209.132126, 381820.625], [211.147873, 307132.40625], [213.163406, 881416.125], [215.179413, 166607.109375], [223.14772, 119762.992188], [225.163651, 168563.796875], [227.14299, 441851.625], [227.178711, 596330.0], [229.158875, 63083.535156], [233.154205, 73629.085938], [235.167618, 50924.597656], [237.163361, 141761.0625], [239.179184, 665346.1875], [241.159607, 55999.113281], [241.194656, 236716.484375], [245.153351, 568984.875], [247.16925, 270855.34375], [253.194336, 83243.796875], [254.20256, 356545.71875], [255.174316, 62097.84375], [255.210297, 158629.15625], [259.168091, 246028.03125], [261.184082, 210794.96875], [263.179047, 48863.050781], [273.184235, 322894.75], [277.194611, 64062.023438], [285.185028, 54529.9375], [287.199738, 66961.0625], [295.243103, 51398.828125], [299.200348, 155759.453125], [313.214935, 213140.359375], [319.240997, 369102.1875], [337.252289, 425727.53125], [355.262573, 6762207.5], [357.268768, 42607.191406], [373.272614, 54036.0], [444.29129, 159092.921875], [472.286621, 2600212.0], [472.338135, 165332.109375], [490.29425, 873368.625], [490.350739, 128100.117188], [508.305664, 967452.3125], [508.36087, 1363873.25]], "ms2_explained_intensity": 0.9167}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.378000", "EXACTMASS": "521.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-19-11-12-29(4)18(13-19)14-23(32)26-21-9-8-20(17(3)7-10-25(34)35)30(21,5)24(33)15-22(26)29/h16-24,26-27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17+,18-,19?,20+,21-,22-,23+,24-,26-,27-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341735", "EXTRACTSCAN": "68", "SCANS": "68", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "68", "FORMULA": "C30H51NO6", "INCHIAUX": "PYZGNGVIXXWRFQ-NUTPKRDOSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-2921070000-4a59713927a0b2ee8af1"}, "peaks": [[51.373562, 2496.074463], [55.05526, 4919.482422], [58.038849, 5112.891113], [58.041969, 36634.089844], [63.077579, 2910.275146], [67.05481, 5421.484375], [69.070549, 10557.93457], [71.986153, 2817.081787], [72.623901, 3129.168213], [75.565613, 2771.100342], [76.160789, 2677.946533], [79.054863, 11562.777344], [81.070557, 14591.245117], [83.04937, 3287.285889], [83.086067, 6087.038086], [85.065407, 3800.257812], [86.060783, 4301.118652], [86.097, 21917.382812], [91.054573, 5387.049316], [92.546654, 4962.932129], [92.553062, 14514.835938], [93.07029, 13124.836914], [95.086067, 18735.761719], [96.081322, 8800.34082], [97.065117, 8620.849609], [99.044258, 2772.209229], [101.059914, 7378.245117], [105.070221, 21332.236328], [107.085831, 34750.808594], [109.10144, 13393.164062], [114.091553, 106535.0625], [115.075668, 13347.329102], [117.069717, 5680.071777], [119.085678, 27972.128906], [121.101257, 15818.182617], [123.116524, 3961.141846], [123.216133, 2940.947754], [131.085556, 21005.791016], [132.065262, 8307.734375], [132.093765, 3262.822998], [132.101822, 253625.703125], [133.100983, 24095.925781], [135.116943, 13066.768555], [135.629852, 2944.664062], [143.08548, 12783.285156], [144.093216, 4567.416504], [145.101151, 45374.726562], [147.116531, 30273.175781], [149.096237, 6043.348145], [149.132553, 9004.642578], [157.101044, 26782.808594], [159.116699, 42689.933594], [161.132187, 19166.716797], [169.101028, 10165.511719], [171.116592, 15062.904297], [173.132187, 16112.600586], [175.14798, 5871.446777], [176.167923, 3060.270508], [181.122162, 3096.749268], [183.117065, 12093.401367], [185.118683, 3720.07251], [185.132202, 23177.070312], [187.148407, 13635.342773], [193.122299, 3075.239014], [195.138077, 3082.019287], [196.69635, 3972.790527], [197.133652, 5979.546875], [199.147751, 34232.046875], [201.164185, 7254.152832], [209.133133, 10044.421875], [211.148575, 13349.667969], [213.163147, 28537.755859], [215.179871, 5232.226074], [223.148849, 4947.471191], [225.163925, 8931.223633], [227.14328, 12482.932617], [227.178162, 21714.583984], [229.158981, 4243.473145], [237.164886, 5268.932617], [239.179092, 30769.308594], [241.158051, 4807.0625], [241.195358, 3822.012939], [245.153503, 12646.663086], [247.16925, 9229.140625], [253.19696, 3756.306396], [254.201355, 14802.366211], [255.210617, 4784.458008], [259.169739, 9181.331055], [261.184662, 7058.512207], [273.184174, 10413.100586], [287.201172, 4688.507812], [313.215607, 4090.916504], [319.24115, 5378.657227], [337.253571, 10884.713867], [342.281433, 3353.84082], [355.262787, 103280.835938], [486.35672, 38223.511719], [504.368927, 45249.027344], [522.378662, 700592.9375]], "ms2_explained_intensity": 0.6542}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "544.365000", "EXACTMASS": "521.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-19-11-12-29(4)18(13-19)14-23(32)26-21-9-8-20(17(3)7-10-25(34)35)30(21,5)24(33)15-22(26)29/h16-24,26-27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17+,18-,19?,20+,21-,22-,23+,24-,26-,27-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341736", "EXTRACTSCAN": "69", "SCANS": "69", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "69", "FORMULA": "C30H51NO6", "INCHIAUX": "PYZGNGVIXXWRFQ-NUTPKRDOSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000f-2910040000-30a7c44f73fa82c5fa81"}, "peaks": [[60.48436, 3383.956299], [62.111679, 2467.3125], [71.990891, 2969.262939], [81.070221, 7990.299805], [83.060722, 3557.343262], [91.05439, 4639.685547], [92.551193, 17397.134766], [93.070442, 5907.655762], [93.497993, 3088.150879], [93.569366, 2741.994141], [93.578697, 3116.802246], [95.085777, 7129.662109], [96.068382, 9700.806641], [97.076607, 24494.087891], [101.060204, 4005.831543], [105.070137, 5521.243652], [107.08564, 7948.846191], [109.076477, 15332.646484], [109.10173, 4172.076172], [110.071503, 4680.621094], [117.06955, 3838.879395], [119.085693, 7955.981445], [121.101387, 4905.303711], [124.086906, 20268.443359], [126.102707, 8699.303711], [131.085403, 7100.124023], [133.101028, 15232.43457], [135.116608, 6397.856445], [137.059525, 123994.046875], [137.070145, 5758.212402], [143.085739, 5038.097656], [145.100876, 18860.96875], [147.116638, 8659.181641], [153.065765, 7106.55127], [154.086212, 67325.304688], [157.100967, 6192.183594], [159.116714, 13327.824219], [161.132874, 3844.870605], [164.717255, 2978.19165], [169.10173, 3891.625244], [170.092194, 8822.250977], [171.11618, 7706.503418], [173.132507, 7169.757324], [183.116653, 3865.488525], [185.132431, 6982.75], [187.147842, 3288.480713], [189.163574, 3695.922607], [199.148331, 10450.961914], [211.146896, 5104.691895], [213.164261, 8533.101562], [227.142975, 6803.386719], [227.180099, 8318.655273], [239.179596, 6376.775879], [245.153519, 6616.644531], [247.169586, 4499.864746], [254.203827, 4632.443848], [259.169708, 3976.95874], [264.858429, 3599.594238], [355.262512, 47190.085938], [482.375153, 16387.65625], [502.9776, 3232.270752], [526.363281, 27796.537109], [544.366272, 165535.3125]], "ms2_explained_intensity": 0.6375}, {"metadata": {"COMPOUND_NAME": "Lysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.390000", "EXACTMASS": "536.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H52N2O6/c1-17(7-10-26(35)36)20-8-9-21-27-22(16-25(34)30(20,21)3)29(2)12-11-19(14-18(29)15-24(27)33)32-23(28(37)38)6-4-5-13-31/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341737", "EXTRACTSCAN": "70", "SCANS": "70", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "70", "INCHIAUX": "NSWWTQXKRHICLB-UQSCNVIASA-N", "FORMULA": "C30H52N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-3811090000-a473782f20bff3537f00"}, "peaks": [[55.05508, 6356.540039], [56.050259, 3114.783203], [57.7085, 5185.844238], [59.706551, 7845.623535], [59.709808, 59213.261719], [67.055023, 7993.973145], [69.070396, 3480.200928], [75.840248, 2844.250732], [79.05471, 11221.708984], [81.070709, 18062.929688], [84.045067, 7054.80957], [84.081352, 206696.609375], [84.085533, 2935.580322], [85.065369, 8885.251953], [88.066818, 3530.321045], [90.03791, 3755.197021], [91.054771, 11354.480469], [92.551949, 25947.410156], [93.070351, 17473.201172], [95.085922, 30042.628906], [101.060066, 8560.498047], [101.107063, 4005.5354], [105.070343, 28590.255859], [107.085823, 29908.775391], [109.065666, 4721.936035], [109.101532, 18910.314453], [117.070053, 7643.333496], [119.085587, 30609.669922], [121.101196, 23837.064453], [123.117119, 5964.915039], [128.070541, 5016.319824], [129.102524, 13092.957031], [130.049622, 32162.134766], [130.086227, 275248.3125], [130.100586, 5197.885742], [131.085464, 23649.416016], [132.06691, 4195.901367], [133.101059, 30938.34375], [135.116867, 16076.103516], [143.085663, 14063.054688], [145.101135, 50324.644531], [147.07634, 25876.716797], [147.112518, 175553.59375], [149.132355, 7071.308105], [155.084793, 4481.755859], [157.101151, 30486.359375], [159.116409, 51221.367188], [161.132706, 15778.9375], [163.148666, 3530.661377], [169.101593, 8986.333008], [171.116592, 24132.824219], [173.095932, 3349.699951], [173.133179, 23658.685547], [175.111832, 4860.785156], [175.148026, 6356.913086], [177.127213, 4861.338867], [178.696793, 3255.046875], [181.121658, 5501.595215], [183.116867, 17544.148438], [185.13208, 38780.707031], [187.111954, 4341.675781], [187.147842, 14545.603516], [193.12207, 4826.941895], [197.132812, 10395.004883], [199.147766, 46263.136719], [201.163528, 5861.783203], [209.132584, 12562.564453], [211.147491, 18045.107422], [213.163712, 35254.117188], [215.179504, 7114.490723], [225.1651, 6749.899414], [227.14325, 15769.037109], [227.179779, 15574.634766], [229.158463, 4567.721191], [237.164368, 7374.809082], [239.178436, 37886.757812], [241.195663, 8185.554688], [245.153763, 18102.03125], [247.1689, 12975.299805], [251.179199, 4347.154297], [254.201492, 18725.455078], [255.174164, 4374.174805], [255.210175, 6283.31543], [259.170013, 11492.229492], [261.185364, 6055.526367], [273.185394, 12272.303711], [319.244385, 7911.98291], [337.252502, 8180.828613], [338.026581, 4270.764648], [355.262665, 115519.898438], [372.289032, 10137.185547], [408.31073, 10601.476562], [456.34787, 5237.250488], [474.358612, 7077.263184], [492.368866, 7527.666504], [501.367462, 75485.34375], [519.379517, 101878.953125], [528.97821, 4273.451172], [537.389526, 1098752.625], [538.392029, 5911.456543]], "ms2_explained_intensity": 0.6219}, {"metadata": {"COMPOUND_NAME": "Lysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.390000", "EXACTMASS": "536.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H52N2O6/c1-17(7-10-26(35)36)20-8-9-21-27-22(16-25(34)30(20,21)3)29(2)12-11-19(14-18(29)15-24(27)33)32-23(28(37)38)6-4-5-13-31/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341738", "EXTRACTSCAN": "71", "SCANS": "71", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "71", "INCHIAUX": "NSWWTQXKRHICLB-UQSCNVIASA-N", "FORMULA": "C30H52N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0019-2921040000-eb3b3807ae19b633d293"}, "peaks": [[55.055031, 4720.062012], [55.726952, 2351.13501], [59.70657, 6959.745605], [59.70982, 29533.552734], [67.055092, 5654.781738], [79.054802, 6879.683105], [81.070389, 10588.893555], [83.085922, 3424.177979], [84.076332, 5417.620605], [84.081398, 143562.234375], [84.295174, 2590.289062], [85.06517, 3965.049316], [91.054749, 8110.120117], [91.667473, 2900.661865], [92.548683, 7904.015137], [92.554947, 8571.181641], [93.070374, 14540.083008], [95.085777, 18092.308594], [99.044342, 5859.76709], [101.060081, 7316.757324], [105.070107, 27645.208984], [105.360802, 2825.57251], [107.085983, 26545.039062], [109.065208, 4137.379883], [109.101387, 12392.398438], [114.906593, 2812.822021], [117.070084, 7487.119141], [119.085487, 28833.382812], [121.101418, 15722.895508], [122.149757, 2930.418457], [123.081139, 3915.273193], [129.102386, 12865.353516], [130.078598, 3171.662842], [130.086212, 202267.71875], [130.100677, 4195.421387], [131.085403, 19475.398438], [133.101013, 25842.115234], [135.116776, 10062.446289], [141.09108, 4345.855469], [143.084915, 15290.736328], [145.101135, 51851.761719], [147.112595, 219973.84375], [149.09552, 5680.742188], [149.132172, 6128.641602], [155.08609, 4394.913574], [157.101257, 22211.400391], [157.225586, 3015.102539], [159.116837, 43965.011719], [159.216858, 3230.790771], [160.185516, 2819.509277], [161.132019, 15246.638672], [169.101105, 10278.070312], [171.116928, 21832.242188], [172.123535, 3907.32251], [173.132843, 10862.75], [175.110672, 2932.868652], [175.147736, 6023.82959], [183.116623, 16007.351562], [185.132538, 32220.994141], [187.148209, 13404.064453], [193.123474, 4365.983887], [195.115341, 3479.645264], [195.138184, 3134.85791], [196.125443, 4897.839844], [197.132874, 9853.538086], [199.147995, 43103.890625], [201.163696, 9984.788086], [204.09024, 3398.502441], [207.138336, 3504.931641], [209.132492, 16817.025391], [210.140976, 3611.291504], [211.147797, 10302.991211], [213.163055, 30259.769531], [215.17981, 6793.710449], [221.15332, 4368.1875], [223.147995, 4582.561523], [225.163574, 10284.272461], [227.142853, 13487.266602], [227.178558, 22768.0], [229.15715, 5674.658203], [237.164749, 5852.120605], [239.178879, 26582.345703], [241.195618, 8394.768555], [243.174759, 4008.817627], [245.154099, 19419.525391], [247.169815, 13478.550781], [252.992889, 2975.496826], [253.195557, 4449.755859], [254.202652, 15351.492188], [255.211761, 7922.883301], [259.169037, 11498.526367], [261.184967, 7511.439941], [273.184174, 8540.416016], [319.240662, 8584.816406], [337.25238, 7279.914062], [341.859711, 3254.431885], [355.262543, 136438.390625], [501.367004, 9860.836914], [519.382141, 13876.948242], [537.389343, 529244.0625]], "ms2_explained_intensity": 0.7241}, {"metadata": {"COMPOUND_NAME": "Lysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.390000", "EXACTMASS": "536.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H52N2O6/c1-17(7-10-26(35)36)20-8-9-21-27-22(16-25(34)30(20,21)3)29(2)12-11-19(14-18(29)15-24(27)33)32-13-5-4-6-23(31)28(37)38/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341739", "EXTRACTSCAN": "72", "SCANS": "72", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "72", "INCHIAUX": "PFWWIOIFRBQODI-UQSCNVIASA-N", "FORMULA": "C30H52N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-3811090000-a473782f20bff3537f00"}, "peaks": [[55.05508, 6356.540039], [56.050259, 3114.783203], [57.7085, 5185.844238], [59.706551, 7845.623535], [59.709808, 59213.261719], [67.055023, 7993.973145], [69.070396, 3480.200928], [75.840248, 2844.250732], [79.05471, 11221.708984], [81.070709, 18062.929688], [84.045067, 7054.80957], [84.081352, 206696.609375], [84.085533, 2935.580322], [85.065369, 8885.251953], [88.066818, 3530.321045], [90.03791, 3755.197021], [91.054771, 11354.480469], [92.551949, 25947.410156], [93.070351, 17473.201172], [95.085922, 30042.628906], [101.060066, 8560.498047], [101.107063, 4005.5354], [105.070343, 28590.255859], [107.085823, 29908.775391], [109.065666, 4721.936035], [109.101532, 18910.314453], [117.070053, 7643.333496], [119.085587, 30609.669922], [121.101196, 23837.064453], [123.117119, 5964.915039], [128.070541, 5016.319824], [129.102524, 13092.957031], [130.049622, 32162.134766], [130.086227, 275248.3125], [130.100586, 5197.885742], [131.085464, 23649.416016], [132.06691, 4195.901367], [133.101059, 30938.34375], [135.116867, 16076.103516], [143.085663, 14063.054688], [145.101135, 50324.644531], [147.07634, 25876.716797], [147.112518, 175553.59375], [149.132355, 7071.308105], [155.084793, 4481.755859], [157.101151, 30486.359375], [159.116409, 51221.367188], [161.132706, 15778.9375], [163.148666, 3530.661377], [169.101593, 8986.333008], [171.116592, 24132.824219], [173.095932, 3349.699951], [173.133179, 23658.685547], [175.111832, 4860.785156], [175.148026, 6356.913086], [177.127213, 4861.338867], [178.696793, 3255.046875], [181.121658, 5501.595215], [183.116867, 17544.148438], [185.13208, 38780.707031], [187.111954, 4341.675781], [187.147842, 14545.603516], [193.12207, 4826.941895], [197.132812, 10395.004883], [199.147766, 46263.136719], [201.163528, 5861.783203], [209.132584, 12562.564453], [211.147491, 18045.107422], [213.163712, 35254.117188], [215.179504, 7114.490723], [225.1651, 6749.899414], [227.14325, 15769.037109], [227.179779, 15574.634766], [229.158463, 4567.721191], [237.164368, 7374.809082], [239.178436, 37886.757812], [241.195663, 8185.554688], [245.153763, 18102.03125], [247.1689, 12975.299805], [251.179199, 4347.154297], [254.201492, 18725.455078], [255.174164, 4374.174805], [255.210175, 6283.31543], [259.170013, 11492.229492], [261.185364, 6055.526367], [273.185394, 12272.303711], [319.244385, 7911.98291], [337.252502, 8180.828613], [338.026581, 4270.764648], [355.262665, 115519.898438], [372.289032, 10137.185547], [408.31073, 10601.476562], [456.34787, 5237.250488], [474.358612, 7077.263184], [492.368866, 7527.666504], [501.367462, 75485.34375], [519.379517, 101878.953125], [528.97821, 4273.451172], [537.389526, 1098752.625], [538.392029, 5911.456543]], "ms2_explained_intensity": 0.6219}, {"metadata": {"COMPOUND_NAME": "Lysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.390000", "EXACTMASS": "536.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H52N2O6/c1-17(7-10-26(35)36)20-8-9-21-27-22(16-25(34)30(20,21)3)29(2)12-11-19(14-18(29)15-24(27)33)32-13-5-4-6-23(31)28(37)38/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341740", "EXTRACTSCAN": "73", "SCANS": "73", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "73", "INCHIAUX": "PFWWIOIFRBQODI-UQSCNVIASA-N", "FORMULA": "C30H52N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0019-2921040000-eb3b3807ae19b633d293"}, "peaks": [[55.055031, 4720.062012], [55.726952, 2351.13501], [59.70657, 6959.745605], [59.70982, 29533.552734], [67.055092, 5654.781738], [79.054802, 6879.683105], [81.070389, 10588.893555], [83.085922, 3424.177979], [84.076332, 5417.620605], [84.081398, 143562.234375], [84.295174, 2590.289062], [85.06517, 3965.049316], [91.054749, 8110.120117], [91.667473, 2900.661865], [92.548683, 7904.015137], [92.554947, 8571.181641], [93.070374, 14540.083008], [95.085777, 18092.308594], [99.044342, 5859.76709], [101.060081, 7316.757324], [105.070107, 27645.208984], [105.360802, 2825.57251], [107.085983, 26545.039062], [109.065208, 4137.379883], [109.101387, 12392.398438], [114.906593, 2812.822021], [117.070084, 7487.119141], [119.085487, 28833.382812], [121.101418, 15722.895508], [122.149757, 2930.418457], [123.081139, 3915.273193], [129.102386, 12865.353516], [130.078598, 3171.662842], [130.086212, 202267.71875], [130.100677, 4195.421387], [131.085403, 19475.398438], [133.101013, 25842.115234], [135.116776, 10062.446289], [141.09108, 4345.855469], [143.084915, 15290.736328], [145.101135, 51851.761719], [147.112595, 219973.84375], [149.09552, 5680.742188], [149.132172, 6128.641602], [155.08609, 4394.913574], [157.101257, 22211.400391], [157.225586, 3015.102539], [159.116837, 43965.011719], [159.216858, 3230.790771], [160.185516, 2819.509277], [161.132019, 15246.638672], [169.101105, 10278.070312], [171.116928, 21832.242188], [172.123535, 3907.32251], [173.132843, 10862.75], [175.110672, 2932.868652], [175.147736, 6023.82959], [183.116623, 16007.351562], [185.132538, 32220.994141], [187.148209, 13404.064453], [193.123474, 4365.983887], [195.115341, 3479.645264], [195.138184, 3134.85791], [196.125443, 4897.839844], [197.132874, 9853.538086], [199.147995, 43103.890625], [201.163696, 9984.788086], [204.09024, 3398.502441], [207.138336, 3504.931641], [209.132492, 16817.025391], [210.140976, 3611.291504], [211.147797, 10302.991211], [213.163055, 30259.769531], [215.17981, 6793.710449], [221.15332, 4368.1875], [223.147995, 4582.561523], [225.163574, 10284.272461], [227.142853, 13487.266602], [227.178558, 22768.0], [229.15715, 5674.658203], [237.164749, 5852.120605], [239.178879, 26582.345703], [241.195618, 8394.768555], [243.174759, 4008.817627], [245.154099, 19419.525391], [247.169815, 13478.550781], [252.992889, 2975.496826], [253.195557, 4449.755859], [254.202652, 15351.492188], [255.211761, 7922.883301], [259.169037, 11498.526367], [261.184967, 7511.439941], [273.184174, 8540.416016], [319.240662, 8584.816406], [337.25238, 7279.914062], [341.859711, 3254.431885], [355.262543, 136438.390625], [501.367004, 9860.836914], [519.382141, 13876.948242], [537.389343, 529244.0625]], "ms2_explained_intensity": 0.7241}, {"metadata": {"COMPOUND_NAME": "Methionine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "540.335000", "EXACTMASS": "539.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H49NO6S/c1-16(5-8-25(33)34)19-6-7-20-26-21(15-24(32)29(19,20)3)28(2)11-9-18(13-17(28)14-23(26)31)30-22(27(35)36)10-12-37-4/h16-24,26,30-32H,5-15H2,1-4H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341741", "EXTRACTSCAN": "74", "SCANS": "74", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "74", "FORMULA": "C29H49NO6S", "INCHIAUX": "MRPDOEANFHTNLL-ZSEDNUJVSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0zfu-1922010000-86cb3a221a5cad2b9bbf"}, "peaks": [[55.055012, 20426.744141], [56.05024, 20666.095703], [57.705391, 5961.512695], [60.03693, 19196.753906], [67.054848, 16204.325195], [69.330261, 6477.218262], [79.054916, 17007.34375], [81.070557, 48725.984375], [83.085968, 16617.677734], [85.06517, 13402.172852], [90.03772, 304096.03125], [91.054543, 29425.230469], [92.547546, 11568.025391], [92.553902, 32945.859375], [93.070389, 53885.128906], [95.086014, 57009.140625], [100.021957, 68929.375], [101.060081, 24010.4375], [105.070168, 92734.40625], [107.080017, 8611.644531], [107.085922, 90647.226562], [109.101486, 41634.886719], [116.070633, 6685.85791], [117.070168, 24483.503906], [118.032303, 121778.804688], [119.08564, 87983.773438], [120.451103, 7848.497559], [121.101318, 38387.351562], [123.080559, 12865.651367], [123.117081, 10434.131836], [129.070282, 12888.980469], [131.085571, 75202.125], [132.04776, 156983.75], [133.03183, 8744.036133], [133.101196, 103654.101562], [135.116776, 42290.238281], [137.096176, 10000.027344], [143.085632, 47377.453125], [145.101059, 164481.765625], [147.116455, 117789.789062], [149.095963, 11058.487305], [149.132751, 21712.205078], [150.058258, 893105.0], [155.085403, 11468.972656], [156.093216, 11167.887695], [157.101089, 84446.640625], [158.109375, 13908.318359], [159.116837, 140797.0], [161.132355, 54407.976562], [167.44754, 6660.704102], [169.100967, 33200.089844], [171.116623, 73335.796875], [172.124084, 8102.96875], [173.132553, 58186.863281], [175.148575, 23274.107422], [181.123169, 12850.921875], [182.108902, 9131.389648], [183.11702, 53611.929688], [185.096588, 9523.689453], [185.132431, 86209.804688], [187.147827, 36683.582031], [193.122253, 15683.608398], [195.116745, 7704.766602], [197.132538, 28342.320312], [199.148026, 136125.796875], [201.163605, 22330.1875], [205.121933, 9987.65332], [207.137833, 11057.291016], [209.132645, 36609.054688], [211.147797, 56879.535156], [212.155548, 7319.760742], [213.163406, 107330.632812], [215.179733, 20934.691406], [221.153183, 16752.152344], [223.14743, 14454.207031], [225.163589, 26991.039062], [227.143204, 45999.378906], [227.178665, 73055.460938], [229.15715, 9575.726562], [233.156219, 7929.544434], [237.163742, 19376.957031], [239.179245, 102265.992188], [241.158234, 16050.953125], [241.19548, 24885.025391], [243.996704, 7850.437012], [245.15332, 73402.296875], [247.16806, 36392.097656], [251.179092, 11142.457031], [253.193924, 13271.21582], [254.202774, 58439.941406], [255.174286, 9516.455078], [255.210495, 19780.996094], [259.167999, 47228.695312], [261.184937, 31620.345703], [273.184296, 34931.753906], [299.199554, 9479.216797], [319.240723, 36804.671875], [337.253082, 41936.691406], [355.262665, 681856.375], [415.87793, 8019.700195], [429.312958, 8716.037109], [476.698273, 9333.979492], [504.315063, 12913.323242], [540.250305, 8141.794434], [540.334778, 400217.34375]], "ms2_explained_intensity": 0.9055}, {"metadata": {"COMPOUND_NAME": "Methionine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "540.335000", "EXACTMASS": "539.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H49NO6S/c1-16(5-8-25(33)34)19-6-7-20-26-21(15-24(32)29(19,20)3)28(2)11-9-18(13-17(28)14-23(26)31)30-22(27(35)36)10-12-37-4/h16-24,26,30-32H,5-15H2,1-4H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341742", "EXTRACTSCAN": "75", "SCANS": "75", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "75", "FORMULA": "C29H49NO6S", "INCHIAUX": "MRPDOEANFHTNLL-ZSEDNUJVSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0f6x-2911030000-10a51dbfe139aae6c56f"}, "peaks": [[52.600262, 23804.855469], [54.195541, 26665.955078], [54.799191, 33331.976562], [55.055019, 51422.136719], [56.050331, 69075.703125], [58.035622, 32663.064453], [60.034168, 60492.65625], [60.037121, 146114.46875], [61.9986, 26686.425781], [67.055054, 34591.964844], [69.070534, 35320.191406], [79.05484, 97315.101562], [81.070503, 178269.09375], [83.086212, 47781.109375], [90.037758, 1232797.5], [90.042557, 25674.255859], [90.043442, 43467.355469], [91.054733, 44149.75], [92.551903, 207380.015625], [93.07045, 154666.046875], [95.085907, 206528.359375], [95.69075, 30686.490234], [99.044144, 45190.878906], [100.021828, 357785.4375], [101.059967, 88685.773438], [105.070084, 228775.78125], [107.085732, 303010.375], [109.101677, 156262.09375], [117.069923, 98133.0625], [118.032211, 605328.875], [119.085648, 335133.0], [121.101143, 201429.421875], [131.085495, 275085.21875], [132.047668, 706341.25], [132.057159, 52039.003906], [133.101181, 286394.8125], [135.116837, 120632.132812], [142.078293, 33296.0], [143.08522, 169422.3125], [145.101089, 562743.3125], [147.11673, 371863.34375], [149.096146, 37539.3125], [149.132507, 88970.492188], [150.058258, 3356142.0], [150.083817, 36041.238281], [155.085159, 49079.277344], [157.101059, 305721.1875], [159.116776, 489313.9375], [161.132202, 204116.984375], [169.100891, 117303.039062], [171.116745, 257867.21875], [173.132309, 192066.015625], [175.148178, 56994.816406], [183.116898, 187355.328125], [184.12532, 34155.496094], [185.131958, 326040.84375], [185.14563, 34921.941406], [186.140213, 42489.40625], [187.148346, 112556.078125], [195.117294, 45612.257812], [197.132614, 66637.765625], [199.148209, 335750.40625], [201.1651, 52237.765625], [207.139145, 38862.035156], [209.132614, 161377.15625], [211.147507, 177194.21875], [213.163132, 324680.40625], [215.17868, 57046.398438], [225.163528, 84853.734375], [227.143051, 130217.929688], [227.178055, 179273.328125], [229.159637, 36774.34375], [239.17926, 362575.78125], [241.193619, 64735.65625], [245.152344, 152945.640625], [247.170166, 79668.210938], [254.202957, 216024.421875], [255.211456, 61981.886719], [259.169769, 73590.226562], [261.186523, 53119.324219], [273.18454, 91738.789062], [313.215912, 36219.621094], [319.242462, 89015.164062], [337.253204, 91707.054688], [355.262512, 1152137.375], [504.311432, 349090.25], [522.324463, 483105.875], [540.247925, 41581.214844], [540.334961, 2959374.0], [540.422607, 63080.0625]], "ms2_explained_intensity": 0.8193}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.374000", "EXACTMASS": "522.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H50N2O6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)32)31-12-4-5-22(30)27(36)37/h16-24,26,31-33H,4-15,30H2,1-3H3,(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341743", "EXTRACTSCAN": "76", "SCANS": "76", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "76", "INCHIAUX": "QZWWAGKJNGIBCR-DCUKCSHJSA-N", "FORMULA": "C29H50N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-2822090000-55369f63cabcbb63bf1f"}, "peaks": [[51.398392, 2431.592285], [53.089111, 2377.903809], [55.054989, 4655.501953], [56.151321, 4391.246582], [58.149391, 5186.71582], [58.152512, 50610.042969], [59.82439, 2673.812744], [67.054878, 5512.415527], [70.062088, 7398.108887], [70.065842, 141934.078125], [72.405418, 2852.186523], [79.054878, 6590.258789], [81.070328, 15312.458984], [83.086403, 6570.797363], [85.065422, 3282.514893], [89.268044, 3115.515381], [90.037277, 2909.453613], [91.054703, 9168.787109], [92.55381, 15298.125977], [93.070282, 18126.412109], [95.085854, 23940.892578], [101.060043, 8689.601562], [105.070198, 28397.349609], [107.085953, 30700.707031], [109.101387, 17326.740234], [114.091621, 6915.797852], [115.086838, 52020.554688], [116.070793, 209928.84375], [116.262321, 3170.117188], [117.069794, 6933.116211], [119.085823, 28920.488281], [121.101196, 17534.683594], [123.080498, 4342.053223], [123.116791, 3695.813232], [129.069229, 3994.835205], [131.085312, 23922.839844], [131.118042, 8327.693359], [132.065399, 25705.037109], [132.073975, 3753.033691], [132.121445, 3886.606201], [133.06012, 4558.663574], [133.069321, 5993.726562], [133.096924, 44741.898438], [135.116684, 13799.916992], [140.01268, 3388.223877], [143.085464, 15157.611328], [145.100952, 51370.554688], [147.116714, 35204.496094], [149.132431, 12822.725586], [154.619888, 3191.097656], [157.101059, 26262.320312], [159.11673, 48662.523438], [161.095566, 3603.947266], [161.132217, 19764.382812], [167.106003, 5253.850098], [169.1008, 8255.974609], [171.117096, 19552.537109], [172.12323, 3537.621582], [173.13237, 22536.154297], [175.148071, 7282.845703], [177.127731, 4239.649902], [181.122055, 4814.586426], [183.116501, 12595.519531], [185.132172, 31048.417969], [187.1474, 10851.540039], [189.164246, 3922.954102], [193.122467, 6057.982422], [195.118515, 4021.256592], [197.132401, 6270.799805], [199.147888, 40088.523438], [201.162964, 8122.074707], [207.138519, 4846.799316], [209.132477, 10343.944336], [211.148193, 12303.258789], [213.16333, 34161.75], [215.179077, 6806.729492], [223.147461, 6754.678223], [225.163895, 7494.989258], [227.143585, 19162.730469], [227.17865, 21293.164062], [229.158905, 3619.736328], [237.162888, 4882.195312], [239.17897, 33214.335938], [241.158951, 3901.45166], [241.195038, 9327.338867], [245.153351, 19119.255859], [247.168854, 13625.547852], [254.180954, 3936.384521], [254.202164, 20740.826172], [255.174667, 3869.755371], [255.211334, 6126.965332], [259.168915, 10803.407227], [261.18454, 9641.725586], [273.185455, 14146.105469], [287.200562, 3756.978516], [313.214508, 5456.954102], [319.241791, 10892.801758], [329.45285, 3449.137451], [337.251862, 11062.506836], [350.71991, 2923.541504], [355.217529, 7099.878418], [355.262543, 194642.53125], [356.265839, 21646.753906], [372.288971, 19856.650391], [387.396332, 3092.735352], [390.299988, 11500.230469], [408.311035, 30870.402344], [470.326599, 5339.259277], [471.337769, 3387.83374], [478.35202, 4146.695801], [487.354401, 19633.662109], [488.337311, 6987.45166], [505.362183, 53470.824219], [506.346863, 21786.435547], [523.373962, 944730.3125]], "ms2_explained_intensity": 0.5875}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.375000", "EXACTMASS": "522.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H50N2O6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)32)31-12-4-5-22(30)27(36)37/h16-24,26,31-33H,4-15,30H2,1-3H3,(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341744", "EXTRACTSCAN": "77", "SCANS": "77", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "77", "INCHIAUX": "QZWWAGKJNGIBCR-DCUKCSHJSA-N", "FORMULA": "C29H50N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-2921060000-76addd0e1cb691d7f3cb"}, "peaks": [[53.708679, 2348.300293], [55.055, 5979.29834], [56.989651, 2764.050781], [58.14949, 7324.010742], [58.152531, 28049.921875], [60.895721, 2564.641357], [67.054939, 3216.660156], [69.070396, 2643.144531], [70.065872, 83912.617188], [79.054817, 5778.795898], [81.070511, 15297.206055], [83.086098, 5607.186035], [90.898331, 2684.33252], [91.05481, 6678.481445], [92.547928, 5831.276855], [92.554138, 10366.19043], [93.070419, 15932.982422], [95.086143, 16320.657227], [96.131622, 2530.525391], [99.044952, 3190.581055], [101.060257, 8968.141602], [105.070038, 22515.068359], [107.085899, 23835.144531], [109.10154, 12372.413086], [115.079002, 4150.383301], [115.086884, 79138.75], [116.070801, 170736.265625], [117.070091, 7446.076172], [117.572777, 2981.537354], [119.085793, 20948.736328], [121.101501, 17357.552734], [123.080711, 5644.40332], [123.58168, 3532.857178], [129.070343, 3945.894775], [131.085709, 20196.34375], [133.096786, 112376.773438], [135.116714, 9520.34375], [143.085602, 13107.8125], [145.101028, 47572.683594], [147.116699, 32308.712891], [149.132462, 4444.139648], [157.101303, 21841.416016], [159.116623, 39544.910156], [161.132309, 16730.185547], [163.111938, 3800.104492], [169.100845, 9027.880859], [171.115906, 18192.955078], [172.140991, 3183.303223], [173.132156, 16538.460938], [175.112457, 3386.766602], [175.148605, 5700.27832], [183.117508, 11363.213867], [185.132217, 20708.964844], [187.148163, 10194.415039], [193.123123, 3601.135742], [195.11734, 3152.78418], [197.13266, 12161.898438], [199.148132, 35037.863281], [201.163376, 7673.058105], [207.137146, 4322.800781], [209.132385, 12514.319336], [211.1483, 12252.428711], [213.163559, 28786.941406], [215.180435, 3832.842285], [221.154449, 8200.834961], [223.148041, 4831.595703], [225.164276, 6291.546387], [227.143005, 12025.49707], [227.177979, 18705.828125], [237.163589, 5959.084961], [239.178131, 24582.449219], [241.195587, 6787.775391], [245.151871, 17073.816406], [247.169083, 12265.150391], [251.179871, 3725.094482], [254.202621, 15446.59375], [255.209045, 5035.969727], [259.1698, 11637.173828], [261.185608, 10270.467773], [273.185211, 10413.197266], [319.241882, 4507.742188], [337.251892, 8802.488281], [355.217865, 5535.879395], [355.262665, 148677.859375], [486.549622, 5328.4375], [487.352264, 5189.647461], [501.419525, 3440.345947], [505.362061, 24672.5625], [506.346619, 26345.539062], [523.373596, 534636.5]], "ms2_explained_intensity": 0.659}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.374000", "EXACTMASS": "522.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H50N2O6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)32)31-22(27(36)37)5-4-12-30/h16-24,26,31-33H,4-15,30H2,1-3H3,(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341745", "EXTRACTSCAN": "78", "SCANS": "78", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "78", "INCHIAUX": "AUUCLIYSEROUPC-DCUKCSHJSA-N", "FORMULA": "C29H50N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-2822090000-55369f63cabcbb63bf1f"}, "peaks": [[51.398392, 2431.592285], [53.089111, 2377.903809], [55.054989, 4655.501953], [56.151321, 4391.246582], [58.149391, 5186.71582], [58.152512, 50610.042969], [59.82439, 2673.812744], [67.054878, 5512.415527], [70.062088, 7398.108887], [70.065842, 141934.078125], [72.405418, 2852.186523], [79.054878, 6590.258789], [81.070328, 15312.458984], [83.086403, 6570.797363], [85.065422, 3282.514893], [89.268044, 3115.515381], [90.037277, 2909.453613], [91.054703, 9168.787109], [92.55381, 15298.125977], [93.070282, 18126.412109], [95.085854, 23940.892578], [101.060043, 8689.601562], [105.070198, 28397.349609], [107.085953, 30700.707031], [109.101387, 17326.740234], [114.091621, 6915.797852], [115.086838, 52020.554688], [116.070793, 209928.84375], [116.262321, 3170.117188], [117.069794, 6933.116211], [119.085823, 28920.488281], [121.101196, 17534.683594], [123.080498, 4342.053223], [123.116791, 3695.813232], [129.069229, 3994.835205], [131.085312, 23922.839844], [131.118042, 8327.693359], [132.065399, 25705.037109], [132.073975, 3753.033691], [132.121445, 3886.606201], [133.06012, 4558.663574], [133.069321, 5993.726562], [133.096924, 44741.898438], [135.116684, 13799.916992], [140.01268, 3388.223877], [143.085464, 15157.611328], [145.100952, 51370.554688], [147.116714, 35204.496094], [149.132431, 12822.725586], [154.619888, 3191.097656], [157.101059, 26262.320312], [159.11673, 48662.523438], [161.095566, 3603.947266], [161.132217, 19764.382812], [167.106003, 5253.850098], [169.1008, 8255.974609], [171.117096, 19552.537109], [172.12323, 3537.621582], [173.13237, 22536.154297], [175.148071, 7282.845703], [177.127731, 4239.649902], [181.122055, 4814.586426], [183.116501, 12595.519531], [185.132172, 31048.417969], [187.1474, 10851.540039], [189.164246, 3922.954102], [193.122467, 6057.982422], [195.118515, 4021.256592], [197.132401, 6270.799805], [199.147888, 40088.523438], [201.162964, 8122.074707], [207.138519, 4846.799316], [209.132477, 10343.944336], [211.148193, 12303.258789], [213.16333, 34161.75], [215.179077, 6806.729492], [223.147461, 6754.678223], [225.163895, 7494.989258], [227.143585, 19162.730469], [227.17865, 21293.164062], [229.158905, 3619.736328], [237.162888, 4882.195312], [239.17897, 33214.335938], [241.158951, 3901.45166], [241.195038, 9327.338867], [245.153351, 19119.255859], [247.168854, 13625.547852], [254.180954, 3936.384521], [254.202164, 20740.826172], [255.174667, 3869.755371], [255.211334, 6126.965332], [259.168915, 10803.407227], [261.18454, 9641.725586], [273.185455, 14146.105469], [287.200562, 3756.978516], [313.214508, 5456.954102], [319.241791, 10892.801758], [329.45285, 3449.137451], [337.251862, 11062.506836], [350.71991, 2923.541504], [355.217529, 7099.878418], [355.262543, 194642.53125], [356.265839, 21646.753906], [372.288971, 19856.650391], [387.396332, 3092.735352], [390.299988, 11500.230469], [408.311035, 30870.402344], [470.326599, 5339.259277], [471.337769, 3387.83374], [478.35202, 4146.695801], [487.354401, 19633.662109], [488.337311, 6987.45166], [505.362183, 53470.824219], [506.346863, 21786.435547], [523.373962, 944730.3125]], "ms2_explained_intensity": 0.5875}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.375000", "EXACTMASS": "522.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H50N2O6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)32)31-22(27(36)37)5-4-12-30/h16-24,26,31-33H,4-15,30H2,1-3H3,(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341746", "EXTRACTSCAN": "79", "SCANS": "79", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "79", "INCHIAUX": "AUUCLIYSEROUPC-DCUKCSHJSA-N", "FORMULA": "C29H50N2O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-2921060000-76addd0e1cb691d7f3cb"}, "peaks": [[53.708679, 2348.300293], [55.055, 5979.29834], [56.989651, 2764.050781], [58.14949, 7324.010742], [58.152531, 28049.921875], [60.895721, 2564.641357], [67.054939, 3216.660156], [69.070396, 2643.144531], [70.065872, 83912.617188], [79.054817, 5778.795898], [81.070511, 15297.206055], [83.086098, 5607.186035], [90.898331, 2684.33252], [91.05481, 6678.481445], [92.547928, 5831.276855], [92.554138, 10366.19043], [93.070419, 15932.982422], [95.086143, 16320.657227], [96.131622, 2530.525391], [99.044952, 3190.581055], [101.060257, 8968.141602], [105.070038, 22515.068359], [107.085899, 23835.144531], [109.10154, 12372.413086], [115.079002, 4150.383301], [115.086884, 79138.75], [116.070801, 170736.265625], [117.070091, 7446.076172], [117.572777, 2981.537354], [119.085793, 20948.736328], [121.101501, 17357.552734], [123.080711, 5644.40332], [123.58168, 3532.857178], [129.070343, 3945.894775], [131.085709, 20196.34375], [133.096786, 112376.773438], [135.116714, 9520.34375], [143.085602, 13107.8125], [145.101028, 47572.683594], [147.116699, 32308.712891], [149.132462, 4444.139648], [157.101303, 21841.416016], [159.116623, 39544.910156], [161.132309, 16730.185547], [163.111938, 3800.104492], [169.100845, 9027.880859], [171.115906, 18192.955078], [172.140991, 3183.303223], [173.132156, 16538.460938], [175.112457, 3386.766602], [175.148605, 5700.27832], [183.117508, 11363.213867], [185.132217, 20708.964844], [187.148163, 10194.415039], [193.123123, 3601.135742], [195.11734, 3152.78418], [197.13266, 12161.898438], [199.148132, 35037.863281], [201.163376, 7673.058105], [207.137146, 4322.800781], [209.132385, 12514.319336], [211.1483, 12252.428711], [213.163559, 28786.941406], [215.180435, 3832.842285], [221.154449, 8200.834961], [223.148041, 4831.595703], [225.164276, 6291.546387], [227.143005, 12025.49707], [227.177979, 18705.828125], [237.163589, 5959.084961], [239.178131, 24582.449219], [241.195587, 6787.775391], [245.151871, 17073.816406], [247.169083, 12265.150391], [251.179871, 3725.094482], [254.202621, 15446.59375], [255.209045, 5035.969727], [259.1698, 11637.173828], [261.185608, 10270.467773], [273.185211, 10413.197266], [319.241882, 4507.742188], [337.251892, 8802.488281], [355.217865, 5535.879395], [355.262665, 148677.859375], [486.549622, 5328.4375], [487.352264, 5189.647461], [501.419525, 3440.345947], [505.362061, 24672.5625], [506.346619, 26345.539062], [523.373596, 534636.5]], "ms2_explained_intensity": 0.659}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.363000", "EXACTMASS": "555.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H49NO6/c1-19(9-12-29(37)38)23-10-11-24-30-25(18-28(36)33(23,24)3)32(2)14-13-22(16-21(32)17-27(30)35)34-26(31(39)40)15-20-7-5-4-6-8-20/h4-8,19,21-28,30,34-36H,9-18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341747", "EXTRACTSCAN": "80", "SCANS": "80", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "80", "FORMULA": "C33H49NO6", "INCHIAUX": "WCKCTGSLTXWUEL-YDVUKOSISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-06di-0911000000-265f6ab3b6ce34315dc7"}, "peaks": [[51.70377, 7109.95166], [55.054989, 37025.21875], [59.050072, 9814.775391], [61.818031, 42980.875], [67.055008, 50040.5], [69.07058, 15144.392578], [77.039513, 10270.995117], [79.054947, 62910.117188], [81.070503, 134113.0625], [83.049591, 19287.023438], [83.08606, 48750.121094], [85.065399, 38241.050781], [91.05481, 97532.101562], [92.548157, 36112.980469], [92.554657, 44627.84375], [93.070396, 122265.46875], [95.049622, 12939.060547], [95.085983, 174110.875], [97.101593, 12031.209961], [99.044258, 36279.59375], [101.06015, 54497.9375], [102.500969, 10042.93457], [103.054527, 78299.75], [105.070221, 224462.703125], [106.611313, 10395.302734], [107.0494, 21857.134766], [107.085854, 228904.796875], [109.065132, 14435.654297], [109.101547, 126182.8125], [111.080406, 11362.371094], [117.070122, 62310.996094], [119.085701, 255766.359375], [120.063179, 13822.776367], [120.080917, 2750768.0], [121.064682, 11391.771484], [121.10128, 126169.492188], [122.385468, 11505.585938], [123.080627, 44574.21875], [123.117027, 26820.851562], [127.075302, 28851.939453], [129.069839, 39305.925781], [131.049088, 98613.039062], [131.085678, 191724.09375], [133.101151, 261606.1875], [135.080811, 18328.091797], [135.116714, 106214.546875], [137.096176, 18610.619141], [141.091232, 13991.864258], [143.085602, 138947.21875], [145.089447, 16194.125977], [145.10112, 461442.125], [147.080307, 14007.708008], [147.116623, 314652.75], [149.059845, 79441.59375], [149.096725, 24932.017578], [149.132416, 50579.699219], [153.090836, 20541.3125], [155.08519, 29204.056641], [156.093246, 20872.015625], [157.101196, 221486.515625], [157.112747, 7805.274902], [158.109283, 20625.628906], [159.103195, 16191.772461], [159.116669, 409092.9375], [161.096085, 13049.510742], [161.132278, 166097.9375], [163.111786, 33876.574219], [166.058029, 20660.103516], [166.086121, 3539302.0], [166.115341, 21065.759766], [167.086227, 9377.30957], [167.10675, 26521.294922], [169.100998, 77904.46875], [170.108047, 18942.546875], [171.116531, 162510.53125], [172.124649, 13768.085938], [173.13237, 141122.640625], [175.111496, 24374.636719], [175.148178, 43587.53125], [177.12709, 22926.353516], [177.161987, 9920.083984], [179.106674, 11314.664062], [181.101044, 25217.998047], [181.121857, 35713.0625], [183.116577, 127558.40625], [184.1241, 18530.78125], [185.096436, 20680.013672], [185.132294, 263317.3125], [186.1409, 13082.238281], [187.112137, 18367.537109], [187.147598, 113256.703125], [189.127365, 16767.203125], [189.164307, 19814.253906], [191.106842, 12995.435547], [193.12233, 43522.140625], [195.117477, 30174.275391], [195.137924, 41205.496094], [196.124069, 28110.103516], [197.132095, 80195.328125], [198.140671, 22979.773438], [199.112808, 11870.34668], [199.147934, 364238.90625], [201.163696, 82869.679688], [205.121246, 17022.507812], [207.138168, 36877.84375], [209.132416, 124148.492188], [210.141312, 14381.601562], [211.14772, 144999.0625], [212.156006, 14594.275391], [213.163391, 313106.4375], [215.178955, 63820.164062], [221.153412, 31791.273438], [223.1483, 32129.654297], [225.163589, 75588.460938], [227.143188, 141552.4375], [227.178894, 189690.953125], [229.158859, 24189.804688], [229.194122, 19877.828125], [233.152756, 18129.785156], [237.164017, 42923.847656], [239.179123, 260446.171875], [241.158875, 29286.009766], [241.194397, 77739.765625], [243.174881, 18952.626953], [245.153381, 211673.015625], [247.169403, 100138.1875], [249.161789, 12084.467773], [251.180527, 18324.671875], [253.156952, 10402.674805], [253.194107, 16659.134766], [254.202728, 149679.546875], [255.173676, 19246.429688], [255.211121, 50075.195312], [259.169189, 119974.898438], [261.184692, 82283.96875], [273.184052, 109885.117188], [287.20105, 12809.969727], [295.241669, 14406.733398], [299.2005, 34062.753906], [301.214722, 11782.574219], [309.257904, 11078.988281], [319.241455, 116501.523438], [337.251678, 127977.125], [355.262634, 1787200.375], [360.258453, 13428.427734], [373.27301, 17560.6875], [520.344727, 12432.666016], [556.362793, 764614.375]], "ms2_explained_intensity": 0.9401}, {"metadata": {"COMPOUND_NAME": "Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.348000", "EXACTMASS": "505.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341748", "EXTRACTSCAN": "81", "SCANS": "81", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "81", "FORMULA": "C29H47NO6", "INCHIAUX": "IZRXKIORXYZUPA-DCUKCSHJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2920150000-195157cd820dc5882351"}, "peaks": [[52.258339, 44700.371094], [54.259571, 62532.910156], [55.054939, 44812.472656], [56.257641, 51050.074219], [56.260689, 416173.375], [63.6026, 12058.492188], [67.054878, 66368.78125], [69.070663, 34929.621094], [70.065872, 1094553.875], [70.071503, 20397.888672], [79.054802, 97160.101562], [81.070427, 206964.359375], [83.049728, 24484.371094], [83.086029, 61070.230469], [85.0653, 30643.720703], [88.158417, 13815.641602], [91.054771, 114025.789062], [92.551964, 101237.289062], [93.070396, 194027.046875], [95.08606, 238000.84375], [96.233047, 14636.686523], [97.101593, 14535.069336], [99.044388, 46089.628906], [101.060173, 90112.828125], [105.07019, 327069.65625], [107.085876, 382993.65625], [109.065353, 32826.195312], [109.101433, 177935.015625], [111.080742, 17303.476562], [112.639954, 15107.879883], [114.055344, 41494.765625], [114.091843, 15908.019531], [116.070793, 4023036.25], [116.087692, 23866.410156], [117.069931, 81361.515625], [119.085617, 399708.6875], [121.101196, 203679.421875], [123.080727, 60164.683594], [123.117126, 23819.763672], [126.584457, 29249.943359], [127.075493, 23035.619141], [128.061935, 20083.878906], [129.069992, 36845.925781], [131.085571, 232329.671875], [132.101822, 47465.058594], [133.101181, 319298.28125], [135.116653, 166434.3125], [137.095871, 28910.648438], [141.089767, 15373.675781], [143.085434, 154290.0], [144.093674, 33907.058594], [145.089417, 15687.972656], [145.101105, 613797.375], [147.080215, 25974.927734], [147.106949, 11067.568359], [147.116699, 430001.90625], [149.095978, 52694.074219], [149.132416, 91382.75], [153.090775, 20442.5625], [154.08609, 75585.84375], [155.085312, 43675.316406], [156.093048, 23725.861328], [157.100998, 312845.75], [158.109192, 18936.017578], [159.103195, 22270.794922], [159.116653, 563412.0625], [161.132401, 271346.59375], [163.111694, 38449.726562], [163.147858, 22348.017578], [165.091309, 19489.388672], [167.106323, 18558.328125], [169.101074, 87857.632812], [170.108871, 16016.188477], [171.11673, 257970.65625], [172.124512, 32804.207031], [173.132217, 234465.890625], [175.11142, 47511.816406], [175.147797, 87580.796875], [177.12738, 27308.548828], [179.106491, 18263.703125], [181.101074, 34501.03125], [181.121994, 47043.605469], [183.116409, 175396.328125], [184.124832, 16096.574219], [185.096695, 24618.71875], [185.132309, 379553.46875], [186.139755, 23625.294922], [187.111649, 40055.242188], [187.147919, 145147.515625], [189.127335, 30098.074219], [189.164536, 31481.580078], [191.143204, 15830.951172], [193.122482, 62662.367188], [195.11647, 40561.292969], [195.13681, 30768.722656], [196.124756, 28705.494141], [197.132889, 133114.484375], [198.140503, 33004.851562], [199.147873, 415363.40625], [200.156982, 16540.582031], [201.163025, 74268.484375], [205.121155, 22580.539062], [207.138306, 42023.871094], [209.131821, 139875.484375], [210.141525, 17478.210938], [211.148026, 184375.140625], [212.155594, 26792.5], [213.163406, 422316.96875], [215.142242, 16866.435547], [215.179138, 79651.8125], [219.137268, 16300.915039], [221.152863, 24456.402344], [223.148132, 58494.46875], [225.1642, 77873.304688], [227.143585, 168160.109375], [227.178574, 294608.6875], [229.158401, 33575.09375], [229.194, 22588.359375], [233.154205, 27080.177734], [235.169205, 16538.001953], [237.163864, 49298.5625], [239.17926, 447318.34375], [241.158173, 41104.796875], [241.194855, 72669.21875], [243.174225, 33559.136719], [245.153168, 188149.953125], [247.169113, 121666.84375], [249.162796, 18758.226562], [253.156067, 14466.199219], [253.19519, 28673.361328], [254.20253, 280231.53125], [255.175323, 23754.058594], [255.210419, 72826.664062], [259.169617, 88389.21875], [261.184296, 62891.917969], [263.179199, 26791.705078], [273.184082, 114233.148438], [281.189819, 19638.513672], [285.184509, 19716.232422], [287.201233, 29782.681641], [299.200409, 43634.816406], [309.256042, 19827.201172], [313.214569, 66642.75], [319.241333, 86403.835938], [337.25296, 95776.359375], [355.262512, 1013459.6875], [424.320282, 64517.203125], [442.329407, 82864.304688], [452.316925, 78848.765625], [460.342102, 108765.273438], [470.325775, 889200.375], [470.394928, 28081.408203], [476.35553, 15084.568359], [488.336456, 1150277.875], [506.346832, 7789434.0], [507.349213, 18064.923828]], "ms2_explained_intensity": 0.675}, {"metadata": {"COMPOUND_NAME": "Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.348000", "EXACTMASS": "505.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341749", "EXTRACTSCAN": "82", "SCANS": "82", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "82", "FORMULA": "C29H47NO6", "INCHIAUX": "IZRXKIORXYZUPA-DCUKCSHJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0aor-1921020000-ac0bcf581385f9192e1e"}, "peaks": [[53.039589, 4329.133789], [55.055149, 46719.777344], [56.257759, 29454.484375], [56.26078, 197459.75], [65.405907, 4577.155273], [67.054993, 69901.710938], [69.070602, 30547.947266], [70.065872, 1047090.5625], [70.068863, 13884.919922], [70.069992, 11825.674805], [71.049858, 7094.189453], [72.081528, 18017.900391], [78.402344, 4909.318848], [79.054863, 99616.640625], [81.070488, 205187.71875], [81.075394, 6535.452637], [83.049683, 24086.482422], [83.086113, 60814.3125], [85.065376, 58524.9375], [91.054741, 123444.789062], [92.547867, 12868.923828], [92.554161, 25620.330078], [93.070374, 210405.578125], [93.074753, 5065.95459], [94.54525, 5561.176758], [95.049698, 16257.072266], [95.085991, 262677.625], [95.092278, 9650.077148], [96.77816, 5376.760742], [97.065231, 9866.945312], [97.1017, 14717.40332], [99.044441, 41247.921875], [99.081253, 6834.251953], [101.05349, 6166.444336], [101.060089, 109992.59375], [101.066422, 7086.054688], [103.054382, 5989.734863], [104.061974, 5053.455566], [105.070213, 342618.15625], [107.085823, 410368.71875], [107.093262, 13393.374023], [109.065132, 26166.597656], [109.10141, 171993.21875], [111.080788, 16591.574219], [114.103043, 48961.722656], [115.055344, 9297.705078], [115.106239, 7309.616211], [116.053909, 25622.351562], [116.070824, 4319211.5], [117.069931, 81920.382812], [119.049316, 5030.818359], [119.079269, 9007.335938], [119.085678, 432351.03125], [121.065552, 7793.749512], [121.101318, 220179.578125], [123.080589, 56690.351562], [123.116852, 42740.632812], [125.09639, 11633.624023], [126.58419, 7150.571777], [127.075798, 44498.703125], [128.062271, 12627.795898], [129.069748, 51042.386719], [130.077667, 10420.293945], [131.077164, 6361.410645], [131.085495, 314062.71875], [133.10112, 358698.4375], [135.080368, 24213.552734], [135.116714, 159557.21875], [137.095993, 23997.380859], [137.132538, 6147.620605], [139.075516, 10213.029297], [141.070618, 7002.881836], [141.091034, 16932.380859], [141.476257, 6317.164551], [142.077927, 18580.421875], [143.085419, 182171.203125], [143.096786, 7499.467285], [144.093079, 35892.839844], [145.101074, 678547.375], [146.109024, 10151.941406], [147.080109, 14726.633789], [147.107224, 5823.356445], [147.116684, 453739.90625], [148.120361, 6238.450684], [149.096146, 41533.878906], [149.132446, 82038.46875], [151.111633, 16204.802734], [153.09108, 24211.365234], [154.087006, 5978.563965], [155.085205, 34104.132812], [155.10585, 8056.356934], [156.093384, 20078.677734], [157.101059, 307692.34375], [157.114502, 7523.458984], [158.10881, 16491.246094], [159.116653, 558082.6875], [160.123596, 15343.012695], [161.096313, 20287.654297], [161.118774, 8683.37207], [161.132278, 242741.65625], [163.111359, 30377.603516], [163.147598, 26572.939453], [165.091049, 8657.297852], [165.127426, 20908.654297], [167.085571, 8387.329102], [167.106613, 40745.566406], [169.100876, 121765.484375], [170.108994, 25686.494141], [171.116592, 241274.328125], [172.124603, 24333.236328], [173.096176, 17905.789062], [173.132294, 232265.5625], [173.146973, 12518.107422], [175.111572, 30463.128906], [175.147949, 75554.53125], [177.091415, 9792.761719], [177.127533, 36746.414062], [179.106934, 19170.291016], [181.101791, 29316.587891], [181.121643, 50069.300781], [182.108521, 7498.412598], [183.116638, 169941.578125], [184.124664, 17120.123047], [185.097183, 36592.445312], [185.132324, 386490.65625], [186.140182, 22365.882812], [187.111938, 22481.876953], [187.147903, 171068.15625], [189.127518, 24199.009766], [189.163528, 31733.087891], [191.10675, 25335.220703], [191.142899, 10326.336914], [193.104507, 10865.032227], [193.121872, 53780.59375], [194.108795, 7848.42334], [195.117065, 32341.195312], [195.138153, 44226.078125], [196.12439, 43310.910156], [197.132385, 109148.578125], [197.14946, 3421.709473], [198.140518, 23537.248047], [199.111496, 16879.384766], [199.133911, 9423.807617], [199.147964, 514058.46875], [200.155304, 6527.304199], [201.127563, 18078.033203], [201.163467, 109825.742188], [201.702499, 5813.135254], [203.142685, 24192.898438], [205.121918, 28299.695312], [207.117905, 10172.508789], [207.138107, 45853.5], [209.112869, 4484.58252], [209.132416, 156642.859375], [209.150833, 11067.84668], [210.140488, 16619.207031], [211.147919, 230528.625], [212.156021, 19142.173828], [213.129303, 18557.205078], [213.163406, 410271.53125], [214.171356, 9514.230469], [215.143921, 13862.891602], [215.179337, 85325.351562], [217.158768, 7049.436523], [219.139404, 12942.868164], [221.152985, 43593.742188], [222.140869, 7759.650879], [223.148544, 47872.597656], [225.163544, 113459.421875], [227.143494, 162036.953125], [227.178925, 262125.078125], [229.158951, 59320.949219], [229.195175, 17317.785156], [231.137863, 10993.480469], [231.174576, 11564.301758], [233.151154, 26110.878906], [235.147797, 13013.569336], [235.169449, 20104.142578], [237.16301, 66926.890625], [239.179108, 359908.71875], [241.158722, 46383.921875], [241.19487, 88844.796875], [243.173935, 34346.8125], [245.153214, 254071.53125], [247.168945, 159989.078125], [249.161636, 9408.488281], [249.184631, 20687.259766], [251.179626, 18175.123047], [253.194382, 27289.082031], [254.202454, 216182.96875], [255.174667, 25108.939453], [255.210495, 79910.242188], [259.169098, 165961.578125], [261.184662, 137226.15625], [263.178894, 13764.995117], [265.195343, 8831.322266], [267.210663, 11564.551758], [269.189209, 11845.768555], [271.170197, 15495.78125], [273.18457, 98751.789062], [275.200409, 16693.640625], [277.194092, 9097.90918], [279.211212, 8162.363281], [281.190369, 11434.625], [285.184662, 11377.383789], [287.199799, 30406.396484], [289.213379, 9204.933594], [291.211456, 6316.75293], [293.226074, 20985.169922], [295.206543, 10908.546875], [295.24118, 17107.685547], [299.201172, 30601.560547], [301.216339, 9952.105469], [309.257507, 25129.214844], [313.21463, 18129.728516], [319.241089, 109180.890625], [337.252136, 118600.96875], [344.764801, 6870.528809], [345.404938, 5887.906738], [355.262634, 1718855.375], [373.276733, 14050.206055], [447.365295, 29428.792969], [470.32486, 28849.597656], [488.338745, 27959.914062], [506.347321, 3864521.75], [506.409241, 119047.15625], [507.351562, 13995.214844]], "ms2_explained_intensity": 0.7777}, {"metadata": {"COMPOUND_NAME": "Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "528.330000", "EXACTMASS": "505.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341750", "EXTRACTSCAN": "83", "SCANS": "83", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "83", "FORMULA": "C29H47NO6", "INCHIAUX": "IZRXKIORXYZUPA-DCUKCSHJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-004r-2910150000-0fdcc4d87ed07f8bf1ac"}, "peaks": [[53.591259, 3600.727051], [55.05508, 5264.240723], [58.699989, 3629.436523], [58.703129, 32715.568359], [58.707409, 18418.664062], [67.05484, 7998.146484], [69.070602, 4782.989258], [70.065857, 5700.369629], [78.85762, 2698.03125], [79.054817, 7458.866211], [81.070549, 23016.748047], [83.086151, 3717.424316], [91.054657, 21001.583984], [92.548843, 15407.371094], [92.555237, 9262.000977], [93.070389, 16074.617188], [95.085999, 25246.269531], [105.070068, 20588.748047], [105.123093, 2671.341797], [106.202698, 2483.69873], [107.085793, 23927.011719], [108.258087, 2715.188965], [109.065063, 4540.743164], [109.101578, 25948.191406], [119.049454, 15982.650391], [119.08593, 25521.533203], [120.080902, 9313.668945], [121.101189, 29129.925781], [123.11615, 3780.230225], [131.085602, 10171.200195], [133.101105, 28995.527344], [135.11644, 19807.251953], [137.044159, 4771.841797], [137.059555, 298592.03125], [138.038284, 3959.535645], [138.052551, 12645.867188], [138.091095, 11383.367188], [142.666275, 3372.605713], [143.085449, 5855.401367], [145.100906, 19321.390625], [146.988297, 2714.916504], [147.116653, 40490.867188], [149.132187, 16645.833984], [154.086136, 76733.078125], [157.101288, 6396.257812], [159.117401, 17001.076172], [161.132736, 31592.050781], [163.147644, 10618.964844], [169.100372, 5992.356934], [171.116196, 4588.182129], [173.132523, 11141.947266], [175.112366, 3487.552979], [175.148071, 14146.53125], [177.127426, 3481.588135], [181.121948, 7624.220703], [183.11673, 7252.778809], [185.132156, 8968.169922], [187.148361, 9437.552734], [189.1633, 4397.510742], [193.122635, 4524.074219], [195.138275, 8423.591797], [197.132858, 3836.600586], [197.548126, 3029.473633], [199.148682, 4986.296875], [201.163773, 11993.131836], [207.137573, 6164.094727], [209.133652, 3104.26709], [211.147659, 9852.492188], [213.164093, 3658.550781], [215.179443, 11167.930664], [217.194626, 4614.430176], [221.153824, 6040.132324], [225.164429, 5931.824707], [229.158463, 3555.848145], [235.166672, 4389.083008], [239.180145, 3630.95459], [243.174301, 3705.949951], [247.169052, 9797.694336], [249.184219, 4035.208008], [261.184753, 15103.131836], [275.198883, 4309.29541], [292.060699, 3309.315674], [298.561829, 3210.203369], [311.27298, 3494.105469], [321.256226, 5610.455078], [339.270294, 3678.521973], [355.262115, 8350.867188], [357.2789, 29048.966797], [413.266296, 19640.990234], [422.5289, 3094.901855], [482.323273, 80443.210938], [500.33371, 37162.964844], [504.137665, 3339.646484], [521.173889, 3393.175293], [528.329041, 456461.46875]], "ms2_explained_intensity": 0.6853}, {"metadata": {"COMPOUND_NAME": "Serine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.327000", "EXACTMASS": "495.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C27H45NO7/c1-14(4-7-23(32)33)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(10-15(26)11-21(24)30)28-20(13-29)25(34)35/h14-22,24,28-31H,4-13H2,1-3H3,(H,32,33)(H,34,35)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341751", "EXTRACTSCAN": "84", "SCANS": "84", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "84", "FORMULA": "C27H45NO7", "INCHIAUX": "YXXGWRKMEAWHPU-BFKZLIPQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0a4i-1923100000-90c967c7a7e1571759df"}, "peaks": [[55.055, 3962.465332], [58.37854, 2514.238037], [60.04274, 3184.540039], [60.045231, 30549.279297], [67.054787, 5668.498047], [78.270332, 2689.00415], [79.054832, 5925.020508], [79.756607, 2476.105225], [81.070381, 9859.44043], [83.086037, 4599.615723], [88.039787, 11505.236328], [91.054893, 7802.982422], [92.550056, 19142.943359], [93.070343, 8196.664062], [95.085907, 14518.183594], [101.059914, 7982.797852], [102.266418, 2627.561279], [105.069901, 19900.136719], [106.050148, 167732.28125], [106.060677, 3208.962158], [107.085876, 24095.490234], [109.101593, 8314.648438], [117.070061, 4878.242676], [119.085571, 22981.0625], [120.012047, 2678.273926], [121.10144, 14673.824219], [123.080467, 5356.42334], [126.705299, 3215.125244], [127.075073, 2666.618408], [129.069885, 3896.395508], [131.085831, 18733.699219], [133.101227, 23924.386719], [135.116791, 8767.204102], [143.085709, 13183.464844], [145.101196, 38829.269531], [146.861221, 2898.38501], [147.116745, 28263.152344], [149.096115, 3421.573486], [149.132294, 5713.632324], [157.101028, 21086.011719], [159.116653, 37235.476562], [161.132202, 18318.429688], [169.101593, 7114.063477], [171.117142, 14537.974609], [173.132538, 9828.599609], [175.14798, 3570.420166], [179.630936, 3256.51123], [183.116364, 10193.897461], [185.132782, 22961.341797], [187.148575, 8264.255859], [193.123047, 4581.196289], [195.117096, 2767.435059], [197.132141, 6731.503906], [199.14798, 33900.539062], [201.162659, 5234.776367], [207.138519, 2908.206299], [209.132355, 8833.139648], [211.147522, 8116.960449], [213.163483, 30325.714844], [215.179977, 4080.432861], [225.163956, 7941.251465], [227.143066, 11078.119141], [227.178864, 13791.693359], [229.159531, 2703.044434], [233.154175, 3413.288086], [237.164185, 3534.733887], [239.179321, 24709.121094], [241.194305, 5100.433594], [245.153793, 13611.067383], [247.169571, 9229.592773], [254.202423, 11059.419922], [255.209595, 7406.097168], [259.168701, 12792.962891], [261.184662, 9105.375], [273.184509, 5837.67041], [319.243103, 14193.654297], [337.252899, 12395.249023], [355.262512, 203689.9375], [360.38208, 3359.632568], [373.271179, 5325.098633], [376.43399, 2744.62793], [392.176147, 2783.49707], [437.253479, 3056.395508], [457.873108, 2772.457031], [461.854523, 2993.766846], [477.946747, 2995.806885], [492.056427, 2828.534668], [496.32489, 59531.488281]], "ms2_explained_intensity": 0.8745}, {"metadata": {"COMPOUND_NAME": "Threonine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.342000", "EXACTMASS": "509.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C28H47NO7/c1-14(5-8-23(33)34)18-6-7-19-24-20(13-22(32)28(18,19)4)27(3)10-9-17(11-16(27)12-21(24)31)29-25(15(2)30)26(35)36/h14-22,24-25,29-32H,5-13H2,1-4H3,(H,33,34)(H,35,36)/t14-,15?,16+,17?,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341752", "EXTRACTSCAN": "85", "SCANS": "85", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "85", "FORMULA": "C28H47NO7", "INCHIAUX": "QQZYYPBDAHLGIM-UIKORARCSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0229-2921130000-53fa1bdb0a345055207b"}, "peaks": [[53.36491, 7434.21875], [56.05022, 25185.003906], [56.70451, 25888.257812], [57.84515, 10654.966797], [58.569069, 8561.633789], [74.06076, 104486.367188], [75.374611, 9327.625], [81.070236, 22407.898438], [89.902267, 7578.125488], [91.054733, 14968.518555], [92.393227, 8567.786133], [92.550827, 63609.367188], [93.070343, 17937.603516], [95.02668, 8618.733398], [95.086014, 19335.445312], [102.055283, 94797.421875], [105.07016, 37130.941406], [107.086014, 32641.544922], [109.101463, 17171.736328], [119.085609, 47588.0], [120.065643, 555867.1875], [121.101173, 23293.605469], [131.085388, 23175.384766], [133.101059, 33625.425781], [135.117065, 21367.609375], [143.08519, 23138.232422], [145.100876, 73278.320312], [147.116379, 64608.359375], [149.132721, 9501.367188], [157.100769, 37345.683594], [159.116669, 64588.789062], [161.132843, 40027.511719], [169.100861, 18817.142578], [171.116913, 26889.136719], [173.132645, 25558.736328], [182.658585, 10023.430664], [183.115906, 21558.103516], [185.132507, 41560.160156], [187.14798, 16630.513672], [199.147476, 56699.925781], [201.164169, 22359.615234], [207.494812, 9658.625977], [209.133148, 20312.265625], [211.147644, 25041.007812], [213.163345, 58758.058594], [227.143677, 21586.904297], [227.179352, 34387.710938], [239.178436, 51693.800781], [241.19606, 14646.704102], [245.154526, 22593.613281], [247.169586, 15529.539062], [254.20372, 33716.433594], [259.168915, 17026.8125], [273.184967, 19977.697266], [275.317505, 9258.473633], [319.240448, 18414.355469], [337.255035, 25869.966797], [355.262543, 251037.03125], [474.321899, 70236.234375], [492.330322, 90413.84375], [510.342041, 475103.78125], [510.418182, 17035.595703]], "ms2_explained_intensity": 0.775}, {"metadata": {"COMPOUND_NAME": "Threonine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.342000", "EXACTMASS": "509.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C28H47NO7/c1-14(5-8-23(33)34)18-6-7-19-24-20(13-22(32)28(18,19)4)27(3)10-9-17(11-16(27)12-21(24)31)29-25(15(2)30)26(35)36/h14-22,24-25,29-32H,5-13H2,1-4H3,(H,33,34)(H,35,36)/t14-,15?,16+,17?,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341753", "EXTRACTSCAN": "86", "SCANS": "86", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "86", "FORMULA": "C28H47NO7", "INCHIAUX": "QQZYYPBDAHLGIM-UIKORARCSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-05fr-1922000000-c33f8d22de9d988fff6b"}, "peaks": [[53.87925, 18161.701172], [55.055069, 93028.65625], [56.050308, 226817.8125], [56.704559, 113476.429688], [57.034222, 25185.080078], [64.933006, 17618.433594], [67.054817, 77872.921875], [68.560097, 24334.855469], [69.070602, 39563.6875], [74.060722, 1160227.875], [79.054771, 164463.84375], [81.070473, 308970.71875], [81.780128, 20422.611328], [83.049492, 21666.140625], [83.086113, 113812.085938], [85.065353, 81944.476562], [91.054787, 163273.8125], [92.552391, 166094.859375], [93.070297, 273908.59375], [94.595711, 20441.201172], [95.049301, 25987.085938], [95.085922, 364496.875], [97.101242, 25735.220703], [99.044319, 73679.109375], [101.060013, 142478.796875], [102.037376, 34028.890625], [102.048317, 29683.351562], [102.055267, 1029924.625], [105.07019, 495057.5], [107.079041, 45747.003906], [107.085762, 570786.0625], [109.064827, 59822.253906], [109.101372, 267271.3125], [111.875633, 22272.248047], [117.029167, 21789.357422], [117.069847, 145881.453125], [117.077049, 23397.566406], [119.077744, 44962.695312], [119.085632, 622040.25], [120.065598, 6198130.5], [121.101158, 325352.34375], [123.080582, 73151.960938], [123.116669, 116050.960938], [127.075417, 66085.15625], [129.070068, 57103.191406], [131.085358, 443340.40625], [133.101074, 552185.3125], [135.079819, 32663.328125], [135.116653, 245795.765625], [138.416245, 21746.351562], [141.090683, 24266.375], [142.077728, 27652.193359], [143.085297, 287176.65625], [144.093231, 51523.742188], [145.089157, 43852.515625], [145.100998, 1093013.375], [147.080338, 28510.113281], [147.116608, 656754.25], [149.096313, 50077.988281], [149.132339, 106344.40625], [153.090683, 32757.484375], [155.085541, 68170.710938], [156.092865, 42083.898438], [157.100998, 560894.625], [158.10936, 31555.025391], [159.103088, 48051.273438], [159.116592, 1045680.6875], [161.132172, 354898.34375], [163.111694, 56635.628906], [163.148117, 37109.601562], [167.106812, 59017.191406], [169.100967, 202591.390625], [170.108627, 32675.328125], [171.116455, 422220.9375], [172.124573, 31929.867188], [173.098999, 28656.0], [173.132172, 339712.875], [175.111664, 53322.75], [175.147934, 105278.960938], [177.12709, 62049.472656], [181.100433, 77824.164062], [181.122009, 98475.929688], [183.11676, 306052.9375], [184.124527, 45360.292969], [185.096725, 52129.550781], [185.132278, 613837.375], [186.141022, 40760.410156], [187.110855, 57304.648438], [187.148071, 266417.59375], [189.127304, 47050.148438], [189.164032, 46717.554688], [191.106674, 63742.332031], [193.122421, 93530.03125], [194.107956, 24460.714844], [195.116989, 58952.183594], [195.137543, 62463.175781], [196.124405, 83270.867188], [197.132294, 203248.796875], [198.139832, 37717.308594], [199.147995, 826270.875], [199.166489, 31802.126953], [201.163498, 128375.703125], [204.098999, 25517.970703], [205.122314, 27843.970703], [207.137863, 92683.34375], [209.132416, 273986.9375], [209.928665, 23802.185547], [210.140472, 44880.730469], [211.147934, 278712.65625], [212.156448, 44103.441406], [213.163437, 801292.25], [214.07576, 23323.171875], [215.179123, 135548.34375], [221.153687, 88033.742188], [223.147736, 62683.554688], [225.163254, 188445.3125], [227.143036, 314629.46875], [227.178741, 418281.65625], [229.1586, 105653.226562], [233.153793, 35949.589844], [235.169678, 34909.855469], [237.163803, 90727.679688], [239.178925, 668215.4375], [239.202072, 37537.828125], [241.158157, 106381.6875], [241.195068, 160641.796875], [243.17572, 34621.253906], [245.153061, 472398.34375], [247.168503, 246260.859375], [249.185913, 33763.28125], [253.195328, 33675.996094], [254.202377, 393699.125], [255.174484, 77814.796875], [255.210373, 115081.257812], [259.169006, 281980.8125], [261.184998, 270025.78125], [273.183746, 222707.078125], [285.18399, 32151.173828], [287.200378, 73944.820312], [295.240784, 30590.544922], [299.199249, 40432.941406], [309.258148, 42582.867188], [313.215759, 35618.292969], [319.241058, 248953.5625], [337.252472, 260408.34375], [355.262482, 4476467.0], [373.273651, 52545.085938], [474.318878, 29246.037109], [488.611145, 26430.224609], [492.325531, 51659.933594], [510.341949, 2174849.25]], "ms2_explained_intensity": 0.9129}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.374000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C35H50N2O6/c1-19(8-11-31(40)41)24-9-10-25-32-26(17-30(39)35(24,25)3)34(2)13-12-22(15-21(34)16-29(32)38)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27/h4-7,18-19,21-22,24-26,28-30,32,36-39H,8-17H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341754", "EXTRACTSCAN": "87", "SCANS": "87", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "87", "FORMULA": "C35H50N2O6", "INCHIAUX": "UCCZGGRIUHRNES-BHYCAKOMSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-052s-0921000000-d68346c6983692192259"}, "peaks": [[51.307571, 21374.089844], [52.02388, 22153.808594], [55.054981, 44665.628906], [62.367191, 24383.160156], [66.152077, 49046.890625], [67.054649, 49289.492188], [79.054489, 77920.101562], [81.07048, 195137.59375], [82.78479, 25709.921875], [83.085777, 44534.84375], [84.784981, 24036.541016], [86.780708, 26078.259766], [91.054588, 102376.046875], [92.549461, 93842.5], [92.556023, 51620.25], [93.070351, 165328.859375], [95.085892, 216607.6875], [99.044319, 51696.429688], [101.059677, 71006.226562], [105.070007, 259326.125], [107.085777, 285876.34375], [109.101219, 108508.132812], [117.069801, 99571.851562], [118.065163, 348884.15625], [119.085648, 362599.0], [121.101357, 169994.328125], [123.080162, 32043.234375], [123.116943, 38167.863281], [129.069656, 29123.378906], [130.064957, 29753.792969], [131.085236, 261988.265625], [132.080765, 338070.53125], [133.101089, 296207.90625], [135.116364, 128520.71875], [142.065109, 64716.800781], [143.073471, 57855.03125], [143.085205, 168779.90625], [144.043793, 34925.363281], [144.080627, 467226.71875], [144.092133, 44605.035156], [145.100861, 546782.0625], [146.05986, 2165485.0], [146.069305, 23104.234375], [147.116714, 312764.71875], [149.132019, 61796.445312], [155.085678, 41939.199219], [156.093033, 31151.162109], [157.101089, 231923.203125], [158.108856, 36314.207031], [159.079681, 38493.441406], [159.091675, 231708.109375], [159.116638, 490588.71875], [160.074524, 57856.371094], [161.132278, 190138.078125], [163.110657, 27746.683594], [169.10112, 97602.1875], [170.059631, 128348.351562], [171.116379, 211236.90625], [173.132355, 193044.875], [175.112473, 36999.230469], [175.147675, 52201.082031], [181.122986, 37420.695312], [183.116867, 128904.390625], [185.132599, 326769.0625], [186.13942, 33819.167969], [187.147491, 128442.367188], [188.070328, 6325467.5], [193.121735, 55145.359375], [195.277786, 27267.703125], [197.132217, 93639.632812], [199.147858, 436762.15625], [201.163376, 84128.367188], [205.096909, 2338245.0], [205.125137, 40759.9375], [209.131851, 149577.9375], [211.14769, 143524.640625], [213.163605, 371439.65625], [215.179382, 57796.152344], [221.153336, 42720.699219], [223.147278, 58667.34375], [225.163986, 82699.796875], [227.142715, 132896.3125], [227.179062, 214511.703125], [229.157562, 38694.597656], [237.163651, 77863.898438], [239.178497, 309071.28125], [241.194107, 75005.859375], [245.15242, 182806.15625], [247.169357, 112494.039062], [254.202087, 167542.1875], [255.211426, 97087.671875], [259.170044, 97711.273438], [261.185028, 87889.164062], [273.184692, 113343.882812], [313.214264, 44097.507812], [319.242706, 119832.382812], [337.252167, 105491.546875], [353.247314, 79805.289062], [355.26239, 1736302.0], [464.298065, 68795.875], [595.373535, 1312998.75], [595.472107, 49288.328125]], "ms2_explained_intensity": 0.9313}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.374000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C35H50N2O6/c1-19(8-11-31(40)41)24-9-10-25-32-26(17-30(39)35(24,25)3)34(2)13-12-22(15-21(34)16-29(32)38)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27/h4-7,18-19,21-22,24-26,28-30,32,36-39H,8-17H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341755", "EXTRACTSCAN": "88", "SCANS": "88", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "88", "FORMULA": "C35H50N2O6", "INCHIAUX": "UCCZGGRIUHRNES-BHYCAKOMSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-000j-0920010000-d93a16274685cbf50c3a"}, "peaks": [[51.024059, 7368.630371], [51.5886, 7282.459473], [52.627739, 6135.451172], [52.850231, 6495.377441], [53.039391, 9488.847656], [55.018761, 9343.408203], [55.055161, 48377.453125], [59.04987, 9338.891602], [62.150131, 6203.231445], [64.15107, 16661.949219], [65.039436, 6553.427246], [66.148758, 18274.751953], [66.152512, 154957.234375], [67.055008, 78077.328125], [68.049911, 7989.129395], [69.070534, 27303.208984], [71.049713, 11723.026367], [73.065826, 7211.47998], [74.060623, 6015.70166], [74.971313, 6214.061035], [76.03994, 58209.417969], [79.054893, 87488.695312], [81.070503, 204712.15625], [83.049606, 31981.400391], [83.08609, 71170.828125], [83.419708, 7477.120117], [85.065308, 61185.71875], [86.283363, 7113.428223], [91.054703, 149620.640625], [92.550163, 34483.972656], [93.070381, 217782.125], [95.049667, 16304.797852], [95.085983, 278064.375], [95.092117, 12546.881836], [97.065063, 13911.166016], [97.101463, 17819.939453], [99.044312, 44039.644531], [99.080963, 12964.980469], [101.060158, 94253.84375], [105.063011, 12709.647461], [105.07019, 351064.46875], [105.075798, 5012.333496], [107.085823, 346206.1875], [107.0933, 13256.057617], [109.064613, 33515.550781], [109.101501, 149376.625], [110.349823, 7862.244141], [111.080627, 13526.625977], [114.055267, 34430.074219], [115.054321, 43761.890625], [117.057327, 45808.320312], [117.070084, 136816.734375], [118.056664, 18726.005859], [118.065247, 569711.3125], [118.071503, 11166.240234], [118.073997, 11404.171875], [119.085632, 403510.09375], [119.094269, 15052.671875], [121.06443, 10193.462891], [121.10128, 200472.90625], [123.080467, 57058.734375], [123.116661, 51040.308594], [124.039268, 8412.862305], [127.075073, 29264.658203], [128.062119, 22860.177734], [129.069916, 62752.191406], [130.065262, 48303.136719], [130.077621, 14954.832031], [131.085571, 286727.875], [132.080734, 967012.125], [132.088409, 19969.792969], [133.101105, 308744.4375], [135.08078, 36172.964844], [135.116776, 161840.296875], [137.096176, 20046.25], [139.849945, 8430.477539], [141.069229, 13330.995117], [141.090927, 23858.595703], [142.065079, 80133.367188], [142.077591, 29959.787109], [143.073212, 79782.039062], [143.085449, 293374.09375], [144.044128, 30328.189453], [144.080719, 693947.6875], [144.092239, 41894.558594], [145.089172, 16273.982422], [145.101059, 687373.25], [145.112915, 18295.902344], [146.059891, 3343268.0], [147.080124, 9100.204102], [147.116669, 425028.53125], [148.83905, 8464.296875], [149.095856, 42545.511719], [149.132401, 79119.710938], [151.112289, 10178.844727], [153.090469, 19148.728516], [155.085129, 74585.859375], [156.093109, 32522.1875], [157.087799, 16445.955078], [157.101028, 434438.1875], [158.109375, 23853.226562], [159.091644, 348523.71875], [159.116623, 614720.6875], [160.07579, 61418.527344], [160.124283, 11901.145508], [161.095367, 17128.710938], [161.132324, 200504.125], [161.144913, 14658.963867], [163.11174, 38557.222656], [163.147964, 33225.683594], [165.089859, 9636.234375], [165.127869, 11966.899414], [167.084854, 11422.973633], [167.10672, 29895.59375], [168.092667, 10880.55957], [169.10083, 185222.21875], [170.05986, 255782.34375], [170.108582, 33718.269531], [171.116592, 329994.15625], [171.131317, 14603.785156], [172.124619, 26416.177734], [173.096268, 20917.574219], [173.132294, 217362.15625], [175.110565, 35855.144531], [175.147568, 61608.097656], [177.126846, 21139.890625], [179.0858, 14372.907227], [179.106857, 14509.770508], [181.100098, 38983.09375], [181.121887, 29493.542969], [182.108582, 15386.385742], [183.116791, 287478.5], [183.133286, 10004.90918], [184.124756, 31240.294922], [185.096756, 47986.3125], [185.132248, 420776.125], [186.14003, 25122.916016], [187.111618, 26330.339844], [187.147797, 117723.367188], [188.025085, 22107.732422], [188.035278, 59863.097656], [188.043152, 50233.699219], [188.070389, 8398872.0], [188.098602, 43566.859375], [188.105576, 55177.949219], [188.115524, 20164.158203], [189.072815, 10816.263672], [189.126877, 22113.035156], [189.163727, 32294.867188], [191.106842, 22358.572266], [191.142075, 11815.06543], [193.101242, 28643.363281], [193.122208, 41779.230469], [194.109695, 19718.554688], [195.116943, 61392.058594], [195.13765, 24283.123047], [196.125061, 47479.945312], [197.132309, 198998.34375], [198.139877, 30882.097656], [199.111343, 11146.168945], [199.118881, 8953.09082], [199.147888, 438859.625], [199.166763, 14596.673828], [200.15683, 15463.586914], [201.127655, 10928.680664], [201.163864, 81098.835938], [203.142822, 19627.705078], [205.096924, 2816402.0], [207.116318, 23997.109375], [207.137894, 47687.667969], [208.125259, 9222.310547], [209.132324, 201488.359375], [209.149628, 6908.732422], [210.139496, 41390.582031], [211.147873, 207285.90625], [212.155441, 29038.835938], [213.129059, 20316.820312], [213.1633, 363687.8125], [215.142944, 25026.796875], [215.179367, 77758.359375], [219.137695, 15098.109375], [220.125259, 12873.274414], [221.132645, 19030.841797], [221.154068, 24938.376953], [222.14624, 11721.703125], [223.147797, 67161.742188], [225.129181, 13678.873047], [225.163239, 170394.078125], [227.143265, 186061.703125], [227.178864, 241295.484375], [229.157562, 36503.480469], [229.194702, 11452.989258], [233.13205, 11938.768555], [233.153778, 19848.847656], [235.147903, 99657.554688], [235.168884, 18461.265625], [237.163391, 74681.085938], [239.143738, 13413.740234], [239.179047, 381697.5], [241.158829, 25600.365234], [241.194275, 65439.441406], [243.136963, 19173.634766], [243.174408, 8443.759766], [245.153183, 275333.125], [247.169067, 95977.453125], [249.163315, 28990.728516], [249.186172, 17649.951172], [251.178574, 38372.554688], [252.186859, 17595.677734], [253.158173, 81883.046875], [253.195328, 42004.882812], [254.202606, 166327.125], [255.172821, 18409.533203], [255.210815, 63547.570312], [259.169037, 88084.90625], [260.155334, 9464.125977], [261.161652, 11512.313477], [261.185883, 60206.933594], [263.179291, 26554.972656], [265.196075, 14985.324219], [267.175354, 17570.529297], [271.168762, 99513.875], [273.184296, 83089.804688], [275.177765, 18719.408203], [277.195312, 15438.25293], [281.189392, 9426.226562], [283.169434, 10446.515625], [285.18457, 48951.667969], [287.199768, 24931.650391], [291.210663, 10903.401367], [293.189423, 23398.873047], [293.220551, 13981.172852], [295.240875, 17029.125], [297.183868, 47627.535156], [297.513672, 7280.49707], [299.199524, 37537.628906], [301.215485, 17994.753906], [307.241699, 9613.179688], [309.257965, 22544.669922], [311.199951, 152462.515625], [313.215149, 34030.6875], [317.22583, 73893.3125], [319.241089, 65369.90625], [325.213287, 10056.012695], [327.231232, 22647.152344], [335.235901, 85846.820312], [337.251617, 109161.367188], [353.246948, 295236.84375], [355.262543, 1156586.625], [364.262177, 22564.048828], [366.278412, 9317.385742], [372.289185, 65294.730469], [373.271637, 11297.226562], [382.274231, 102256.875], [384.288605, 22681.501953], [390.299561, 51210.960938], [400.283539, 19545.855469], [408.310059, 217345.28125], [408.362976, 11943.962891], [410.269531, 82319.226562], [428.279144, 859439.8125], [446.289612, 194716.8125], [464.300385, 157179.234375], [513.345459, 10740.029297], [531.356995, 20982.162109], [542.327698, 9757.039062], [549.368042, 46410.417969], [559.352539, 148300.53125], [572.306763, 9891.772461], [577.363464, 309460.375], [595.373413, 2746585.25], [595.570374, 20237.861328], [596.380615, 12126.186523]], "ms2_explained_intensity": 0.9144}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "617.355000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C35H50N2O6/c1-19(8-11-31(40)41)24-9-10-25-32-26(17-30(39)35(24,25)3)34(2)13-12-22(15-21(34)16-29(32)38)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27/h4-7,18-19,21-22,24-26,28-30,32,36-39H,8-17H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341756", "EXTRACTSCAN": "89", "SCANS": "89", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "89", "FORMULA": "C35H50N2O6", "INCHIAUX": "UCCZGGRIUHRNES-BHYCAKOMSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-014i-1110509000-13e924ec3debc5febe66"}, "peaks": [[52.43808, 2536.92334], [68.594971, 14129.647461], [75.976418, 2842.905273], [92.548523, 6476.936523], [92.554848, 9649.131836], [92.987823, 3016.864258], [97.456917, 3480.440674], [163.83226, 3198.940186], [182.057587, 35081.507812], [210.051804, 19658.673828], [226.044815, 3613.247803], [227.077988, 15280.579102], [306.4823, 3559.292969], [413.266296, 7621.452637], [422.273468, 3126.648682], [430.291992, 74390.585938], [442.291626, 31504.488281], [448.302032, 40885.246094], [460.301971, 4154.218262], [486.283447, 8137.291504], [571.348267, 7321.64502], [617.355103, 273939.9375]], "ms2_explained_intensity": 0.4372}, {"metadata": {"COMPOUND_NAME": "Tyrosine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "572.358000", "EXACTMASS": "571.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H49NO7/c1-18(4-11-29(38)39)23-9-10-24-30-25(17-28(37)33(23,24)3)32(2)13-12-21(15-20(32)16-27(30)36)34-26(31(40)41)14-19-5-7-22(35)8-6-19/h5-8,18,20-21,23-28,30,34-37H,4,9-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341757", "EXTRACTSCAN": "90", "SCANS": "90", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "90", "FORMULA": "C33H49NO7", "INCHIAUX": "MLEKKHJJWXBNMX-TZAPOHIXSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-053r-0911000000-bcacd4bde32a5a834ea0"}, "peaks": [[55.055061, 6014.15918], [55.267109, 3383.939209], [56.574009, 3298.328613], [57.069698, 4408.461914], [63.59502, 7092.23584], [67.054962, 8387.908203], [74.5737, 4222.29248], [76.42292, 3487.998535], [77.458557, 3501.596436], [79.054787, 12445.083008], [79.279587, 3757.069336], [81.070557, 25798.751953], [83.085953, 5983.291016], [91.05455, 20358.677734], [92.553459, 30138.185547], [93.070259, 16082.00293], [95.049423, 5694.101562], [95.085823, 21341.033203], [99.043701, 6639.860352], [101.0597, 10775.299805], [105.070129, 45304.472656], [107.086037, 35375.714844], [109.101341, 19170.632812], [117.069992, 10768.109375], [119.049408, 37557.195312], [119.085617, 49026.214844], [121.101181, 16706.183594], [121.974472, 4843.789551], [123.044083, 69021.734375], [129.070755, 4443.763672], [131.085571, 29168.236328], [131.483963, 5220.023926], [133.10112, 40295.078125], [135.116684, 16480.666016], [136.075592, 209653.546875], [136.086182, 9166.40332], [143.085739, 21513.380859], [145.101135, 69197.335938], [147.043823, 35133.328125], [147.116776, 42475.652344], [149.132629, 7869.763672], [157.101166, 31029.765625], [159.11647, 55108.554688], [161.132492, 21267.755859], [164.224945, 4598.099121], [165.054459, 238804.625], [167.574829, 4896.391602], [169.101089, 12991.06543], [170.108688, 4960.351074], [171.116333, 22695.382812], [173.13298, 21211.40625], [175.14769, 8427.113281], [181.122238, 5975.951172], [182.080978, 548473.875], [183.11705, 22209.0], [185.132553, 43438.214844], [187.148132, 13083.543945], [195.117889, 5010.614258], [196.124939, 5262.648438], [197.132309, 12505.646484], [199.148392, 46249.210938], [201.163773, 13411.382812], [204.902847, 4701.514648], [207.137024, 5146.472656], [209.131485, 22065.240234], [211.148224, 15345.676758], [213.163559, 48484.265625], [215.179245, 8825.201172], [219.137177, 4780.033691], [225.163361, 15618.685547], [227.142212, 18175.875], [227.179123, 26341.417969], [237.164337, 5228.11377], [239.179031, 32957.210938], [241.158035, 7077.417969], [241.194763, 14386.691406], [245.15332, 32417.953125], [247.168945, 17702.339844], [254.202103, 21844.923828], [255.210159, 9484.90625], [259.168549, 19760.433594], [261.184357, 16642.150391], [273.184113, 14872.333008], [287.200165, 7545.667969], [319.242218, 23604.076172], [337.250946, 14896.526367], [355.262573, 286809.40625], [421.773987, 4800.343262], [572.357788, 112697.757812]], "ms2_explained_intensity": 0.9236}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.312000", "EXACTMASS": "499.306", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46NO6P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341758", "EXTRACTSCAN": "91", "SCANS": "91", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "91", "FORMULA": "C26H46NO6P", "INCHIAUX": "WBRKTKOHIUVTMG-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0fc0-1900230000-31cc6c4998a3dd9bc6ea"}, "peaks": [[53.589039, 26081.861328], [55.055149, 4437.890137], [55.590191, 35181.070312], [67.054771, 12915.710938], [69.070503, 4410.992676], [71.292374, 2759.718262], [79.054863, 8878.477539], [80.974167, 3314.483643], [81.070389, 28236.359375], [83.086037, 8780.254883], [85.065048, 4176.625], [91.054733, 9166.363281], [92.548073, 6332.490723], [92.554314, 10027.047852], [93.070374, 24274.402344], [95.086113, 31174.595703], [97.005409, 20930.5], [98.000069, 3215.150635], [98.98465, 14589.547852], [99.044708, 6218.866211], [101.059761, 4666.191895], [105.070122, 23455.140625], [107.085823, 41312.582031], [108.021103, 4049.430908], [109.005157, 222737.3125], [109.064972, 4790.558105], [109.101418, 43116.308594], [112.08744, 5126.037109], [113.130798, 3043.995361], [119.085777, 34434.167969], [121.101341, 28590.457031], [123.116531, 8507.754883], [126.031471, 995932.1875], [131.085663, 10010.227539], [133.101212, 36563.855469], [135.116714, 32630.25], [143.085632, 3744.679443], [145.100586, 18255.070312], [147.116638, 43869.277344], [149.132446, 29744.6875], [151.029633, 2946.427979], [153.090439, 3771.147217], [157.100891, 9938.912109], [159.116989, 22939.101562], [161.132416, 40245.964844], [161.456238, 3211.104492], [163.111328, 4255.098145], [163.148331, 15046.808594], [167.106934, 4994.838867], [169.101105, 10189.174805], [171.116394, 4168.995117], [173.132278, 13235.749023], [175.111023, 5646.833984], [175.148056, 10824.473633], [177.12735, 6469.874023], [177.164062, 4540.99707], [181.122513, 4785.243164], [183.116592, 5230.978516], [185.132034, 7833.063965], [187.147491, 17039.101562], [189.127045, 6547.655762], [189.164032, 3639.029297], [193.121765, 7563.851562], [195.115341, 3147.330811], [195.138077, 6687.103027], [199.147919, 5411.973145], [201.163681, 13666.56543], [203.142502, 3547.974854], [211.14888, 14487.342773], [211.570099, 3134.217529], [215.179352, 23042.128906], [217.194962, 6677.852539], [221.152512, 15598.335938], [225.163239, 9012.259766], [229.158081, 5902.386719], [229.195297, 6178.130371], [235.169052, 4972.233887], [239.180298, 5679.632812], [243.210846, 3851.336182], [247.168793, 19236.875], [261.184265, 15097.416992], [275.201141, 7749.194824], [292.994751, 3590.822998], [306.837982, 3228.074707], [321.027252, 3582.286865], [321.256989, 7471.501465], [357.279602, 24516.748047], [464.291077, 43499.597656], [482.302032, 538711.0], [500.312744, 649906.125], [500.374634, 16844.650391]], "ms2_explained_intensity": 0.7712}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.313000", "EXACTMASS": "499.306", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46NO6P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341759", "EXTRACTSCAN": "92", "SCANS": "92", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "92", "FORMULA": "C26H46NO6P", "INCHIAUX": "WBRKTKOHIUVTMG-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0fb9-1900040000-9cc4249b043e00df1235"}, "peaks": [[50.330181, 2616.648193], [53.451351, 2625.421875], [53.58886, 4919.379395], [55.055099, 3350.875977], [55.590199, 21189.451172], [67.054893, 5075.915527], [69.07061, 2915.023193], [73.492859, 2509.803223], [79.054718, 4174.133789], [81.070358, 12351.447266], [91.055229, 3876.104736], [92.547997, 6433.737305], [92.554314, 12406.505859], [93.070457, 13533.422852], [95.085953, 17293.044922], [97.00518, 12083.601562], [98.984581, 5500.473145], [101.059769, 2707.476807], [101.55735, 2476.087646], [105.069946, 11368.637695], [107.085854, 16811.25], [108.021133, 6187.305176], [109.005157, 121576.125], [109.012756, 4755.14209], [109.101624, 19679.941406], [112.087151, 8268.575195], [119.085602, 18384.527344], [121.101349, 12637.026367], [126.031479, 523465.75], [131.085358, 4239.991699], [133.101028, 16563.769531], [135.116745, 11736.227539], [145.100952, 7963.523926], [147.116592, 23244.923828], [149.132767, 11362.327148], [159.116592, 10092.981445], [161.132431, 16547.416016], [163.148438, 8107.726562], [165.884064, 3314.710449], [171.092102, 9074.0625], [173.132568, 6123.473633], [174.090332, 4321.821289], [175.147888, 6638.431152], [183.117874, 4003.953369], [187.148514, 8223.255859], [189.163864, 4764.84375], [193.122269, 4764.63916], [195.138382, 3763.813477], [201.164108, 7847.581543], [203.143372, 3644.472656], [207.138077, 3825.250732], [211.147964, 10477.568359], [215.179611, 7335.997559], [221.154434, 3851.033691], [229.157242, 4297.163086], [247.168762, 6626.161621], [249.182892, 4818.387695], [261.18515, 7082.719238], [275.200317, 4951.390625], [311.275482, 3189.677979], [357.277222, 15771.875977], [418.765137, 3496.154053], [482.301697, 96142.609375], [500.31308, 392069.5625], [500.379669, 20630.787109]], "ms2_explained_intensity": 0.6806}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "522.295000", "EXACTMASS": "499.306", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46NO6P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341760", "EXTRACTSCAN": "93", "SCANS": "93", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "93", "FORMULA": "C26H46NO6P", "INCHIAUX": "WBRKTKOHIUVTMG-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00di-1300090000-99d50b3b147a9d1d1db6"}, "peaks": [[51.291191, 2054.94873], [56.221241, 2418.108887], [58.03006, 2547.295898], [58.032711, 9007.957031], [63.47937, 2843.233643], [90.581131, 2290.416748], [92.550858, 13833.241211], [113.934669, 2923.64624], [119.981827, 2846.747803], [120.966339, 3392.470215], [123.580139, 2577.771973], [130.002579, 5905.072266], [142.430679, 2753.631592], [148.013367, 33008.992188], [159.06778, 5004.153809], [160.076065, 3103.057617], [174.090973, 19713.798828], [176.081711, 6565.572266], [208.09668, 2667.768799], [231.206207, 2945.073242], [280.124847, 3264.188965], [349.165039, 8291.856445], [486.274719, 6069.554688], [504.284882, 30680.509766], [522.295532, 172961.0]], "ms2_explained_intensity": 0.372}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "526.352000", "EXACTMASS": "525.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H47NO5/c1-19(9-12-27(35)36)23-10-11-24-28-25(14-16-32(23,24)3)31(2)15-13-22(17-21(31)18-26(28)34)33-29(30(37)38)20-7-5-4-6-8-20/h4-8,19,21-26,28-29,33-34H,9-18H2,1-3H3,(H,35,36)(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341761", "EXTRACTSCAN": "94", "SCANS": "94", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "94", "FORMULA": "C32H47NO5", "INCHIAUX": "WFZBWTDOIKVXAL-OWIUSRJWSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-1920050000-8b535fde1276e3caedb2"}, "peaks": [[53.982769, 2521.036377], [54.06823, 2727.925781], [56.482109, 4884.983398], [58.0546, 2964.106201], [58.480942, 2490.984863], [58.483421, 9355.349609], [67.054764, 3281.171143], [68.453346, 2578.284912], [68.835548, 2834.393555], [79.054962, 3586.267822], [81.070503, 8034.526367], [91.054443, 3953.223389], [92.553017, 20648.132812], [93.070053, 5710.375], [95.085854, 11412.310547], [105.069923, 12833.917969], [107.085693, 16791.779297], [109.101334, 6880.000977], [114.650467, 3089.665039], [117.60405, 2494.790283], [119.085732, 17467.107422], [121.100998, 10409.464844], [123.044098, 6727.139648], [123.908737, 2702.650391], [129.069702, 5162.235352], [131.049179, 8264.632812], [131.08548, 6789.287109], [133.101517, 14382.737305], [135.116989, 8699.305664], [136.042908, 3385.258789], [137.059525, 8280.574219], [141.070007, 2803.130859], [145.100906, 19965.009766], [147.11676, 11579.543945], [149.059387, 44113.757812], [151.075699, 9620.324219], [155.084808, 3703.197998], [157.064636, 5632.274414], [157.100952, 8059.565918], [159.080429, 3601.065674], [159.116837, 10797.861328], [161.059769, 9911.408203], [161.132233, 10867.401367], [163.075653, 7190.419434], [169.100967, 3448.067627], [171.11647, 6874.067871], [173.059479, 29664.988281], [173.133118, 10537.213867], [174.091125, 3244.314209], [175.075256, 69368.617188], [175.148163, 4845.82373], [177.090927, 6825.431152], [183.117584, 5712.366211], [185.1315, 9151.705078], [187.075607, 4902.29248], [187.111481, 3118.83667], [187.148056, 7633.77832], [189.090958, 12616.820312], [189.127411, 5114.883789], [193.120865, 3906.548096], [195.137543, 4052.934082], [197.131744, 3403.027344], [199.147919, 6248.92041], [201.090729, 8576.670898], [201.164139, 5145.741699], [207.118637, 2794.503906], [207.137039, 4932.195801], [209.132858, 4952.033691], [211.148224, 7166.276855], [213.093536, 3009.757324], [215.107162, 7417.262695], [217.122253, 5194.918945], [227.106445, 10394.828125], [229.122726, 5893.244629], [241.123322, 3926.809814], [241.196365, 3698.909912], [242.296265, 3141.874756], [243.137772, 7947.217773], [243.175995, 3974.083252], [245.151093, 4407.005859], [247.169144, 9754.59082], [261.185791, 7576.860352], [287.20047, 3261.291504], [301.216309, 7239.460938], [303.231354, 5002.670898], [315.2323, 7198.507812], [355.262726, 8912.960938], [491.315155, 25625.636719], [508.265472, 6673.266602], [508.341309, 106176.679688], [526.271606, 6667.703613], [526.351929, 175043.65625]], "ms2_explained_intensity": 0.7464}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "526.352000", "EXACTMASS": "525.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H47NO5/c1-19(9-12-27(35)36)23-10-11-24-28-25(14-16-32(23,24)3)31(2)15-13-22(17-21(31)18-26(28)34)33-29(30(37)38)20-7-5-4-6-8-20/h4-8,19,21-26,28-29,33-34H,9-18H2,1-3H3,(H,35,36)(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341762", "EXTRACTSCAN": "95", "SCANS": "95", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "95", "FORMULA": "C32H47NO5", "INCHIAUX": "WFZBWTDOIKVXAL-OWIUSRJWSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0pdr-1920020000-f0adbbbfc8e31b027c0e"}, "peaks": [[55.054958, 61188.59375], [56.482269, 87978.796875], [58.483501, 105143.265625], [66.624771, 13666.936523], [67.055023, 157816.359375], [69.070419, 65806.40625], [77.065018, 15386.813477], [79.054817, 262492.3125], [81.066116, 32382.142578], [81.07048, 395520.0625], [83.049713, 26455.097656], [83.086037, 132569.203125], [85.0653, 49471.492188], [91.054619, 100517.445312], [91.059723, 15156.209961], [92.550423, 126882.476562], [93.070374, 284368.4375], [95.085953, 565042.5625], [97.101562, 23220.367188], [99.044296, 63306.792969], [101.060097, 75543.09375], [105.070129, 377326.8125], [106.065392, 332045.15625], [107.0495, 300290.28125], [107.085716, 490848.78125], [109.065117, 44119.847656], [109.094254, 39589.332031], [109.101379, 479082.78125], [117.070168, 37542.210938], [119.085602, 441550.65625], [121.064728, 33815.796875], [121.101212, 445438.8125], [122.124542, 16415.433594], [122.690887, 15431.651367], [123.080437, 33214.933594], [123.116898, 96809.851562], [127.075157, 53714.960938], [129.070251, 21760.441406], [131.085739, 146148.265625], [133.101059, 482712.875], [135.043945, 2361458.25], [135.079895, 38296.125], [135.116699, 525081.375], [135.124969, 13875.396484], [137.096054, 27156.064453], [137.600159, 15993.970703], [139.074707, 28526.298828], [141.091217, 22843.9375], [143.085754, 57313.554688], [144.081665, 16737.814453], [145.100983, 233618.84375], [147.079926, 29359.464844], [147.105392, 11997.496094], [147.116608, 625809.3125], [147.128372, 31604.675781], [149.095993, 69393.554688], [149.132294, 377558.5625], [151.074677, 22290.056641], [152.070435, 2963693.75], [153.090576, 53331.484375], [155.085312, 23286.736328], [157.101257, 74682.898438], [159.11673, 292252.34375], [161.095963, 47930.339844], [161.132263, 470995.0625], [161.144974, 34931.777344], [163.111649, 56710.855469], [163.147903, 285911.625], [165.091248, 27693.738281], [166.286575, 18941.605469], [167.106415, 92420.320312], [169.100967, 70004.054688], [171.11673, 38741.234375], [173.095871, 29527.001953], [173.132141, 166293.484375], [175.111603, 65734.15625], [175.148071, 247477.703125], [177.127289, 70868.578125], [177.163681, 42092.359375], [177.821167, 17077.972656], [179.106155, 27256.164062], [181.122375, 70741.257812], [182.260666, 15089.947266], [183.116577, 77208.710938], [185.131821, 92721.882812], [187.110931, 30313.699219], [187.147919, 217936.84375], [189.127243, 28301.240234], [189.163818, 125329.4375], [190.085495, 20159.962891], [193.122269, 116853.351562], [195.137955, 157240.234375], [196.124603, 37985.019531], [197.132843, 57521.796875], [199.147964, 43736.902344], [201.163483, 272578.1875], [203.142975, 49775.195312], [203.179398, 74273.164062], [205.159271, 20424.832031], [207.137863, 124827.171875], [209.132751, 21556.318359], [209.153244, 43525.03125], [211.147598, 175683.25], [213.163162, 30971.935547], [215.143509, 35492.675781], [215.179077, 364158.1875], [217.159439, 22364.460938], [217.194839, 77760.710938], [221.15329, 212924.84375], [223.169418, 36065.339844], [225.162994, 92752.664062], [227.176804, 28043.875], [229.158218, 107105.515625], [229.194229, 150034.71875], [233.153564, 31368.287109], [235.169144, 106902.578125], [237.163269, 19897.458984], [239.179489, 38641.191406], [243.174774, 50711.027344], [243.210678, 75984.898438], [247.168976, 363842.53125], [249.182831, 88868.414062], [257.188354, 35155.800781], [257.226044, 42290.882812], [261.184479, 221230.75], [263.20105, 40832.820312], [275.200287, 209794.765625], [287.197205, 32047.775391], [289.216583, 29054.126953], [301.216034, 40677.800781], [308.392426, 19796.222656], [311.273193, 72916.992188], [315.232483, 31933.398438], [321.256805, 132904.484375], [339.267303, 124795.070312], [357.232513, 36759.175781], [357.278137, 1178769.5], [462.335114, 89877.929688], [480.350311, 28214.017578], [484.900146, 18250.693359], [490.329651, 41964.867188], [508.341614, 1657985.125], [526.351868, 2099257.75], [526.433716, 42394.921875]], "ms2_explained_intensity": 0.8831}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "601.347000", "EXACTMASS": "600.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O8/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-27(36)26(15-19)35(42)43/h5,8,15,18,20-25,28,30,34,36-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25+,28-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341763", "EXTRACTSCAN": "96", "SCANS": "96", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "96", "FORMULA": "C33H48N2O8", "INCHIAUX": "OGVKLFJBEYRMPA-SLMJKPQBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0a7j-1941000000-34390e95984b238fcd83"}, "peaks": [[55.054939, 31045.708984], [61.918892, 14936.21875], [62.000401, 12458.191406], [66.587128, 14256.227539], [66.815987, 31110.861328], [67.055023, 119703.132812], [68.888229, 14663.618164], [69.070427, 40668.589844], [76.739532, 14215.835938], [79.05471, 70744.851562], [81.070374, 313471.65625], [82.921768, 18254.367188], [83.086021, 103594.148438], [83.839127, 14250.341797], [85.065361, 43845.777344], [91.054558, 99125.078125], [92.548058, 43119.714844], [92.554466, 69349.085938], [93.033684, 16531.949219], [93.070259, 209989.328125], [95.085922, 389427.46875], [99.044472, 50234.644531], [101.059914, 66312.773438], [105.070084, 262074.15625], [107.085716, 381194.53125], [109.065086, 23330.0625], [109.101357, 421782.8125], [114.834084, 15626.498047], [117.044701, 68264.0625], [117.070091, 25414.328125], [119.085609, 400462.6875], [121.093147, 30108.828125], [121.101227, 379801.59375], [123.080719, 49770.453125], [123.116821, 105878.398438], [127.075394, 45182.703125], [131.085205, 103316.492188], [133.101059, 376629.125], [135.055313, 18505.238281], [135.080399, 31330.234375], [135.116714, 411633.15625], [135.126389, 11105.785156], [136.039078, 50739.230469], [137.094803, 24615.839844], [137.132095, 36868.664062], [141.090195, 22109.619141], [143.085663, 38339.019531], [145.101013, 201466.125], [147.07872, 19545.576172], [147.116577, 580796.125], [148.039337, 54181.300781], [149.095917, 31028.658203], [149.132324, 382849.0625], [153.09111, 46747.546875], [155.085434, 32613.476562], [156.988785, 16979.935547], [157.101196, 66051.304688], [159.116669, 204453.53125], [161.132263, 399748.25], [163.111832, 36417.40625], [163.147888, 243101.21875], [163.160309, 29537.636719], [164.034103, 41713.667969], [165.090652, 21600.863281], [167.106018, 62930.21875], [168.028763, 174179.734375], [169.101227, 69917.023438], [171.116806, 39901.988281], [173.096436, 25353.394531], [173.132538, 117352.335938], [175.112213, 45783.5], [175.147781, 198267.28125], [177.126205, 37632.699219], [177.163513, 54250.226562], [179.105637, 24708.558594], [181.047226, 26444.6875], [181.060394, 1826387.5], [181.12207, 81334.875], [183.11705, 78191.0], [184.12294, 16980.003906], [185.132156, 90522.679688], [187.110046, 28687.777344], [187.147614, 164698.265625], [189.12793, 25536.474609], [189.163559, 104197.125], [191.143112, 21406.695312], [193.122162, 147129.71875], [195.136841, 103937.117188], [196.124985, 29192.498047], [197.132172, 28231.605469], [199.147568, 45682.445312], [201.163376, 243204.546875], [203.143204, 51773.230469], [203.178955, 100484.195312], [205.123169, 17503.136719], [207.138336, 100271.351562], [209.153748, 49812.484375], [210.039368, 176937.421875], [210.141541, 17419.417969], [211.147476, 215200.328125], [213.163177, 28608.185547], [215.143799, 31620.335938], [215.178818, 314123.46875], [217.195145, 81542.320312], [221.153152, 192164.0], [223.168564, 45333.9375], [225.163727, 118616.609375], [227.065689, 1347475.625], [229.158554, 86465.070312], [229.194153, 113738.765625], [233.153854, 29001.699219], [235.168869, 113032.257812], [239.178696, 31893.640625], [243.174332, 58372.535156], [243.210754, 75733.453125], [247.168396, 260953.828125], [249.184799, 63410.808594], [257.189178, 24402.28125], [257.225922, 44302.730469], [261.184326, 289292.21875], [275.200836, 183231.21875], [289.215729, 30645.173828], [301.215057, 27310.865234], [311.273254, 125545.609375], [315.229736, 24710.066406], [321.256958, 137381.609375], [339.267242, 160409.046875], [357.277924, 1424194.375], [583.336975, 109732.515625], [601.347229, 558856.8125]], "ms2_explained_intensity": 0.9427}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "601.348000", "EXACTMASS": "600.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O8/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-27(36)26(15-19)35(42)43/h5,8,15,18,20-25,28,30,34,36-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25+,28-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341764", "EXTRACTSCAN": "97", "SCANS": "97", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "97", "FORMULA": "C33H48N2O8", "INCHIAUX": "OGVKLFJBEYRMPA-SLMJKPQBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-053r-2931010000-2de523dde82c1cf1f903"}, "peaks": [[55.05492, 5040.436035], [64.814682, 3022.316406], [67.054749, 8387.861328], [79.054657, 5222.930664], [80.729477, 2821.758789], [81.070473, 19797.410156], [83.085968, 7067.434082], [83.463837, 2589.521973], [91.054718, 7765.215332], [92.552368, 15023.685547], [93.070198, 19699.591797], [95.085938, 25525.716797], [99.043999, 4850.085938], [105.070099, 23054.017578], [107.085777, 28139.619141], [109.101387, 30444.796875], [109.417038, 3177.320557], [117.045303, 3650.842773], [118.032341, 3272.634521], [119.08548, 28273.152344], [121.101349, 25541.517578], [123.117157, 4823.013672], [131.085236, 6010.830078], [132.04715, 3226.06665], [133.100891, 27848.582031], [135.116776, 28236.302734], [143.086044, 4566.26123], [145.101089, 18776.199219], [147.116623, 32228.619141], [149.095917, 5158.536621], [149.132507, 28468.792969], [150.058319, 9626.204102], [157.100723, 4267.62207], [159.116547, 14088.426758], [161.132401, 29670.009766], [163.147827, 14246.648438], [165.091125, 3169.474854], [167.105789, 3600.926758], [168.028854, 6338.300781], [169.100464, 3986.294678], [171.116638, 5317.879395], [173.132477, 7808.951172], [175.147812, 16295.013672], [177.127487, 8179.800293], [181.06044, 62461.238281], [181.121796, 5441.572754], [185.132187, 5422.260254], [187.148071, 8671.676758], [189.163391, 4544.839355], [193.122299, 6329.365234], [195.137833, 8115.18457], [199.147079, 5698.253418], [201.163223, 14654.645508], [203.142883, 4499.411133], [203.179993, 5265.10791], [207.13739, 10099.024414], [210.039307, 4503.741699], [211.147873, 8889.547852], [213.16304, 5240.489746], [215.178802, 17847.669922], [217.194168, 6345.470215], [221.15387, 7410.865234], [225.162888, 7521.029785], [227.065475, 54145.328125], [229.158112, 4258.63623], [229.194977, 8623.675781], [235.168335, 5286.097168], [243.2099, 4581.17041], [247.169861, 16110.737305], [249.183273, 5033.976074], [257.226257, 4707.236816], [261.184601, 11672.989258], [273.27533, 3463.078857], [275.2005, 11383.282227], [280.040131, 3864.505859], [321.256592, 5106.403809], [339.266418, 7381.179688], [357.27832, 73677.632812], [524.340637, 9225.830078], [533.348083, 3672.068848], [534.341003, 6571.195801], [535.339966, 3975.13916], [565.321289, 3927.855957], [576.348694, 4551.924805], [577.345459, 6288.320801], [583.337524, 74104.046875], [601.356323, 4539.44043]], "ms2_explained_intensity": 0.9355}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.400000", "EXACTMASS": "564.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1", "INCHI": "InChI=1S/C35H52N2O4/c1-21(5-10-32(39)40)27-7-8-28-33-29(12-15-35(27,28)3)34(2)14-11-24(17-23(34)18-31(33)38)36-16-13-22-20-37-30-9-6-25(41-4)19-26(22)30/h6,9,19-21,23-24,27-29,31,33,36-38H,5,7-8,10-18H2,1-4H3,(H,39,40)/t21-,23+,24?,27-,28+,29+,31-,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341765", "EXTRACTSCAN": "98", "SCANS": "98", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "98", "FORMULA": "C35H52N2O4", "INCHIAUX": "DTDFXRWFUYFMSV-UAOOWMMCSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1]", "SPLASH": "splash10-00di-0900110000-5a568b2009b4786da656"}, "peaks": [[51.727661, 115032.726562], [55.055012, 206968.484375], [57.8675, 143500.265625], [62.821941, 1975265.875], [67.054703, 659670.625], [70.065842, 1234618.75], [79.054733, 283492.8125], [81.066917, 167684.453125], [81.070488, 1714306.75], [83.085938, 428673.875], [85.008713, 140666.296875], [85.065086, 147537.65625], [91.054443, 442860.75], [92.547974, 519202.09375], [92.554413, 788054.9375], [92.612793, 155969.296875], [93.070213, 1397397.875], [95.085899, 2132244.0], [99.043747, 219743.0], [101.059731, 249370.921875], [105.07003, 1659309.5], [107.085747, 2172802.75], [109.064812, 185944.28125], [109.101418, 1555706.125], [115.054123, 396051.5625], [117.069962, 356251.15625], [119.085533, 2128626.25], [121.101097, 2003635.375], [123.116783, 353437.59375], [127.074654, 220680.0], [130.064804, 298015.65625], [131.073074, 1627580.0], [131.083801, 1020846.0625], [133.051941, 171476.078125], [133.100967, 2211125.5], [135.116669, 2536188.5], [142.064926, 593240.375], [143.072876, 3181659.25], [143.084854, 547367.375], [144.080795, 793497.5], [145.064285, 202892.953125], [145.101059, 1422566.0], [146.095871, 219747.640625], [147.068192, 330956.21875], [147.0802, 622196.875], [147.105652, 224541.828125], [147.116699, 3830312.5], [148.075409, 1803029.125], [149.096069, 360042.0625], [149.132217, 1632485.0], [153.090637, 198525.640625], [157.100723, 674984.6875], [159.067596, 10300584.0], [159.080917, 316869.53125], [159.116516, 2241674.25], [161.132355, 2381846.25], [162.090973, 3462668.25], [163.110672, 227328.90625], [163.148102, 724630.1875], [167.106125, 245344.421875], [169.100937, 475433.1875], [171.115875, 746755.625], [173.132309, 1020351.625], [174.09111, 98242992.0], [174.121796, 638613.0], [175.111511, 310131.4375], [175.148026, 1012553.8125], [177.127304, 257867.453125], [177.163239, 240812.328125], [181.122253, 366056.25], [183.116913, 303549.25], [185.131622, 802176.1875], [187.112122, 185679.671875], [187.147171, 990719.5], [189.163254, 487137.4375], [191.11763, 1562544.0], [191.143448, 196886.046875], [193.121857, 523107.6875], [195.137009, 532738.375], [196.124512, 222775.328125], [197.131821, 451180.78125], [199.147659, 837732.375], [201.163452, 1013959.875], [203.142471, 278290.875], [207.138412, 458036.15625], [209.153259, 179629.28125], [211.147751, 832092.3125], [213.162872, 759535.0625], [215.179306, 1043699.0], [217.196854, 310120.8125], [221.153107, 535631.125], [225.162888, 543039.0], [227.142792, 226442.171875], [227.179016, 566528.1875], [229.159042, 367712.0], [229.194061, 392195.8125], [232.25209, 201738.984375], [233.153656, 266391.5], [235.168518, 366164.0625], [239.179504, 277254.4375], [241.195023, 189349.65625], [243.175125, 243584.203125], [245.153824, 454961.21875], [247.168777, 1291285.25], [261.184479, 913485.875], [275.199921, 621548.125], [311.273438, 290584.4375], [313.215698, 440906.625], [319.241119, 241918.71875], [321.258484, 389793.28125], [337.251617, 240381.609375], [339.267975, 430282.75], [355.262878, 3970422.5], [357.278259, 2917674.75], [368.296814, 215880.125], [386.304626, 5960942.0], [404.315094, 21968356.0], [409.761383, 169995.671875], [548.373169, 170559.03125], [565.39917, 35627868.0], [565.467407, 560716.4375]], "ms2_explained_intensity": 0.8352}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.400000", "EXACTMASS": "564.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1", "INCHI": "InChI=1S/C35H52N2O4/c1-21(5-10-32(39)40)27-7-8-28-33-29(12-15-35(27,28)3)34(2)14-11-24(17-23(34)18-31(33)38)36-16-13-22-20-37-30-9-6-25(41-4)19-26(22)30/h6,9,19-21,23-24,27-29,31,33,36-38H,5,7-8,10-18H2,1-4H3,(H,39,40)/t21-,23+,24?,27-,28+,29+,31-,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341766", "EXTRACTSCAN": "99", "SCANS": "99", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "99", "FORMULA": "C35H52N2O4", "INCHIAUX": "DTDFXRWFUYFMSV-UAOOWMMCSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1]", "SPLASH": "splash10-00di-0901010000-470749cfea5501921de7"}, "peaks": [[52.337372, 23892.546875], [54.776119, 23734.929688], [55.055, 68124.570312], [60.414539, 24400.9375], [62.818489, 66432.429688], [62.821999, 683245.125], [65.285606, 27809.552734], [67.055031, 215217.796875], [69.070442, 96133.382812], [70.065804, 172104.515625], [79.054787, 209414.234375], [81.0662, 33649.859375], [81.07048, 547321.375], [83.086014, 191070.484375], [84.714996, 24265.255859], [85.065231, 103535.453125], [91.05468, 209439.03125], [92.548714, 136935.609375], [92.555107, 87458.257812], [93.07029, 502483.59375], [95.08593, 800505.0625], [99.04454, 104447.140625], [101.060143, 148076.21875], [105.070129, 691190.25], [107.085747, 794180.4375], [107.091827, 15178.210938], [107.093063, 26510.203125], [109.064903, 78288.5], [109.101433, 656624.5], [111.080383, 37258.339844], [113.337799, 24411.708984], [115.054222, 142632.578125], [117.069893, 243573.0625], [118.065102, 99816.015625], [119.085617, 938274.3125], [121.065376, 33701.554688], [121.101311, 618851.8125], [123.080589, 74783.671875], [123.116859, 120470.070312], [127.075478, 57889.226562], [129.069855, 49729.328125], [130.064911, 166008.640625], [131.0728, 726030.1875], [131.085236, 334442.09375], [133.052048, 93432.8125], [133.10112, 810281.0], [135.080353, 70493.179688], [135.116699, 632615.375], [136.111694, 43986.105469], [137.09581, 60669.898438], [137.13295, 35741.65625], [138.127151, 41479.910156], [141.090836, 33106.316406], [142.064896, 199440.71875], [142.074783, 32835.359375], [143.072952, 1338697.0], [143.084854, 147541.84375], [144.08078, 377273.4375], [145.064468, 56161.125], [145.100906, 625231.125], [145.111603, 47412.15625], [146.096313, 86855.882812], [147.067657, 128442.140625], [147.080231, 187536.765625], [147.116577, 845334.5625], [148.075317, 617364.125], [149.095963, 140497.640625], [149.132294, 524394.3125], [153.091125, 55642.167969], [155.084946, 66976.8125], [157.101166, 325838.0625], [158.059616, 71098.460938], [159.067673, 4701298.5], [159.116516, 977965.375], [160.075119, 51700.355469], [161.096268, 51796.039062], [161.132248, 629486.75], [162.077332, 41578.5625], [162.091095, 1372844.75], [163.111145, 72887.148438], [163.148026, 325224.0], [167.10614, 143211.890625], [169.101303, 140293.546875], [170.108917, 32701.412109], [171.11647, 447187.6875], [173.083282, 104332.460938], [173.132233, 357644.34375], [174.059586, 278711.71875], [174.091156, 40822552.0], [174.122864, 224896.8125], [174.157715, 49535.992188], [175.094589, 86988.15625], [175.111649, 109459.171875], [175.148331, 333531.28125], [177.127426, 97645.898438], [177.163528, 65343.632812], [179.105667, 29337.9375], [181.122009, 55774.484375], [183.116531, 199808.34375], [185.132141, 334165.625], [187.11116, 44211.25], [187.148056, 325139.8125], [188.105713, 29796.34375], [189.12738, 85617.546875], [189.163773, 107863.625], [191.118011, 247716.078125], [193.122131, 152266.265625], [195.11557, 35481.988281], [195.138, 114737.453125], [196.123871, 30580.587891], [197.132019, 108167.226562], [199.14798, 328833.03125], [201.127167, 39671.253906], [201.163269, 261827.390625], [203.14296, 66253.507812], [203.179092, 89687.828125], [207.137482, 185248.875], [209.132126, 75730.484375], [209.15184, 47296.359375], [210.139801, 50607.609375], [211.148361, 310358.375], [213.163361, 290796.28125], [215.143585, 30177.335938], [215.178894, 362866.5], [217.157532, 35995.617188], [217.194565, 62648.28125], [219.137161, 34755.257812], [221.153046, 171082.296875], [223.148514, 56247.429688], [225.16362, 149804.953125], [227.143845, 51296.15625], [227.178955, 149813.546875], [229.158325, 87018.367188], [229.195389, 114449.953125], [233.153183, 50747.5], [235.168671, 66255.0625], [237.163834, 35789.835938], [239.17981, 89421.710938], [241.194672, 85509.171875], [243.173767, 67152.5], [243.211441, 37100.925781], [245.152557, 60494.261719], [247.168839, 327603.96875], [249.184357, 115453.953125], [254.204056, 42560.960938], [255.211105, 64864.414062], [259.169434, 61700.320312], [261.184204, 295866.5], [273.18573, 38803.113281], [275.199707, 140549.046875], [277.193726, 46585.992188], [295.205231, 48734.582031], [301.214661, 57365.144531], [311.273468, 63956.34375], [312.087616, 32896.378906], [313.215668, 671541.125], [319.24176, 45726.074219], [321.150391, 42961.300781], [321.258057, 91586.710938], [337.25296, 49330.636719], [339.267181, 63790.109375], [355.262512, 820299.375], [357.278625, 665659.9375], [368.293884, 207700.71875], [374.305298, 116632.539062], [376.259521, 32983.679688], [386.304626, 10824239.0], [404.259705, 38216.117188], [404.315186, 2453955.0], [418.3302, 55845.261719], [422.323639, 50783.246094], [547.387207, 335840.59375], [547.584167, 32911.816406], [565.218689, 73770.09375], [565.399231, 12168170.0], [566.408875, 40752.238281]], "ms2_explained_intensity": 0.8625}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.411000", "EXACTMASS": "504.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O3/c1-18(6-9-25(35)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(16-19(28)17-24(26)34)32-14-4-5-15-33-27(30)31/h18-24,26,32,34H,4-17H2,1-3H3,(H,35,36)(H4,30,31,33)/t18-,19+,20?,21-,22+,23+,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341767", "EXTRACTSCAN": "100", "SCANS": "100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "100", "INCHIAUX": "KGTXOHQTOUMFHO-GJOPAZLMSA-N", "FORMULA": "C29H52N4O3", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0bt9-4900280000-6b88da887b10f399674f"}, "peaks": [[52.195541, 4011.687988], [53.704411, 4265.268066], [54.265621, 4757.468262], [55.029831, 11378.344727], [55.054958, 6697.664062], [55.6045, 4412.688477], [56.156658, 102638.1875], [57.824848, 4286.260742], [57.982841, 4475.791992], [60.05632, 5712.187988], [67.055054, 11313.496094], [72.0755, 7293.1875], [72.077263, 7346.684082], [72.08149, 386962.53125], [72.084869, 6395.369141], [72.085617, 11611.341797], [75.906036, 4779.589355], [79.055023, 5625.246582], [79.901917, 4759.685059], [81.070503, 26832.603516], [83.049629, 6159.866699], [89.52404, 5577.894043], [91.054604, 5356.650391], [92.549957, 22684.679688], [93.070251, 15151.90332], [95.085953, 31691.222656], [97.076424, 172307.859375], [101.060204, 6737.375977], [105.069946, 20261.085938], [107.085838, 32656.138672], [109.101212, 36080.308594], [114.102783, 1482793.625], [119.085617, 34511.996094], [121.101196, 32581.8125], [123.116821, 10008.516602], [131.085205, 6082.67334], [131.12912, 7612.193848], [133.100998, 34377.261719], [135.116943, 29109.4375], [145.101273, 20416.900391], [147.116531, 56895.484375], [149.13237, 26311.644531], [159.116714, 13971.756836], [161.132004, 30320.605469], [163.148209, 12837.176758], [169.1017, 6192.138672], [173.132904, 14203.058594], [174.090988, 8767.741211], [174.117111, 5809.918945], [175.112961, 5991.837891], [175.147858, 15053.560547], [177.126602, 6980.79541], [187.14798, 10773.331055], [189.163818, 6636.490723], [193.12291, 10421.430664], [201.163696, 18068.658203], [211.14856, 17509.421875], [215.180313, 13924.828125], [225.164276, 14260.362305], [235.169739, 7513.589355], [243.209564, 7458.626953], [247.168304, 20054.513672], [261.184723, 18536.607422], [288.980042, 5277.343262], [318.234619, 6699.495117], [321.258362, 7185.01416], [324.167389, 5350.86377], [357.278412, 24148.677734], [446.362, 577804.5625], [446.426025, 12209.524414], [505.4104, 1970079.875], [506.41745, 10883.543945]], "ms2_explained_intensity": 0.5987}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.411000", "EXACTMASS": "504.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O3/c1-18(6-9-25(35)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(16-19(28)17-24(26)34)32-14-4-5-15-33-27(30)31/h18-24,26,32,34H,4-17H2,1-3H3,(H,35,36)(H4,30,31,33)/t18-,19+,20?,21-,22+,23+,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341768", "EXTRACTSCAN": "101", "SCANS": "101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "101", "INCHIAUX": "KGTXOHQTOUMFHO-GJOPAZLMSA-N", "FORMULA": "C29H52N4O3", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2500290000-8a1aa7db674ac271a670"}, "peaks": [[53.978809, 2247.30542], [55.805569, 2200.561768], [56.156609, 23069.212891], [72.077927, 4394.749512], [72.081528, 51809.769531], [73.564453, 2706.096191], [76.797684, 2594.564453], [76.874847, 2903.881592], [81.07, 2871.131836], [84.138977, 2361.135986], [92.549217, 9707.431641], [92.55542, 6144.158691], [93.070473, 3316.362549], [95.085983, 4064.228271], [97.076447, 19537.878906], [105.070129, 7981.471191], [107.085747, 5160.880371], [109.101334, 3879.963623], [114.102783, 182609.625], [114.127853, 3864.322998], [115.605301, 2849.58252], [117.070282, 3002.244385], [118.257637, 2705.051758], [119.085426, 5620.071777], [121.101112, 4616.963867], [133.101257, 5649.775391], [135.116333, 4345.76123], [144.08046, 8815.258789], [144.81102, 2703.550781], [147.116608, 8691.824219], [160.075256, 6733.683105], [161.132492, 3863.762207], [174.091232, 7662.610352], [201.162857, 3266.452393], [209.625107, 2867.895264], [215.179825, 4515.551758], [231.779892, 2753.981689], [232.636871, 2690.454346], [250.902985, 2581.591309], [255.148605, 8743.441406], [303.096436, 3517.897949], [357.277405, 3674.826416], [418.9599, 3038.299072], [428.353241, 7997.746582], [446.362061, 119367.984375], [470.369873, 6115.676758], [505.220551, 4307.870117], [505.410309, 426089.9375]], "ms2_explained_intensity": 0.4406}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.411000", "EXACTMASS": "504.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O3/c1-18(6-9-25(35)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(16-19(28)17-24(26)34)33-27(31)32-15-5-4-14-30/h18-24,26,34H,4-17,30H2,1-3H3,(H,35,36)(H3,31,32,33)/t18-,19+,20?,21-,22+,23+,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341769", "EXTRACTSCAN": "102", "SCANS": "102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "102", "INCHIAUX": "KJAUKMDRNUONJA-GJOPAZLMSA-N", "FORMULA": "C29H52N4O3", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0bt9-4900280000-6b88da887b10f399674f"}, "peaks": [[52.195541, 4011.687988], [53.704411, 4265.268066], [54.265621, 4757.468262], [55.029831, 11378.344727], [55.054958, 6697.664062], [55.6045, 4412.688477], [56.156658, 102638.1875], [57.824848, 4286.260742], [57.982841, 4475.791992], [60.05632, 5712.187988], [67.055054, 11313.496094], [72.0755, 7293.1875], [72.077263, 7346.684082], [72.08149, 386962.53125], [72.084869, 6395.369141], [72.085617, 11611.341797], [75.906036, 4779.589355], [79.055023, 5625.246582], [79.901917, 4759.685059], [81.070503, 26832.603516], [83.049629, 6159.866699], [89.52404, 5577.894043], [91.054604, 5356.650391], [92.549957, 22684.679688], [93.070251, 15151.90332], [95.085953, 31691.222656], [97.076424, 172307.859375], [101.060204, 6737.375977], [105.069946, 20261.085938], [107.085838, 32656.138672], [109.101212, 36080.308594], [114.102783, 1482793.625], [119.085617, 34511.996094], [121.101196, 32581.8125], [123.116821, 10008.516602], [131.085205, 6082.67334], [131.12912, 7612.193848], [133.100998, 34377.261719], [135.116943, 29109.4375], [145.101273, 20416.900391], [147.116531, 56895.484375], [149.13237, 26311.644531], [159.116714, 13971.756836], [161.132004, 30320.605469], [163.148209, 12837.176758], [169.1017, 6192.138672], [173.132904, 14203.058594], [174.090988, 8767.741211], [174.117111, 5809.918945], [175.112961, 5991.837891], [175.147858, 15053.560547], [177.126602, 6980.79541], [187.14798, 10773.331055], [189.163818, 6636.490723], [193.12291, 10421.430664], [201.163696, 18068.658203], [211.14856, 17509.421875], [215.180313, 13924.828125], [225.164276, 14260.362305], [235.169739, 7513.589355], [243.209564, 7458.626953], [247.168304, 20054.513672], [261.184723, 18536.607422], [288.980042, 5277.343262], [318.234619, 6699.495117], [321.258362, 7185.01416], [324.167389, 5350.86377], [357.278412, 24148.677734], [446.362, 577804.5625], [446.426025, 12209.524414], [505.4104, 1970079.875], [506.41745, 10883.543945]], "ms2_explained_intensity": 0.5987}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.411000", "EXACTMASS": "504.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O3/c1-18(6-9-25(35)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(16-19(28)17-24(26)34)33-27(31)32-15-5-4-14-30/h18-24,26,34H,4-17,30H2,1-3H3,(H,35,36)(H3,31,32,33)/t18-,19+,20?,21-,22+,23+,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341770", "EXTRACTSCAN": "103", "SCANS": "103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "103", "INCHIAUX": "KJAUKMDRNUONJA-GJOPAZLMSA-N", "FORMULA": "C29H52N4O3", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2500290000-8a1aa7db674ac271a670"}, "peaks": [[53.978809, 2247.30542], [55.805569, 2200.561768], [56.156609, 23069.212891], [72.077927, 4394.749512], [72.081528, 51809.769531], [73.564453, 2706.096191], [76.797684, 2594.564453], [76.874847, 2903.881592], [81.07, 2871.131836], [84.138977, 2361.135986], [92.549217, 9707.431641], [92.55542, 6144.158691], [93.070473, 3316.362549], [95.085983, 4064.228271], [97.076447, 19537.878906], [105.070129, 7981.471191], [107.085747, 5160.880371], [109.101334, 3879.963623], [114.102783, 182609.625], [114.127853, 3864.322998], [115.605301, 2849.58252], [117.070282, 3002.244385], [118.257637, 2705.051758], [119.085426, 5620.071777], [121.101112, 4616.963867], [133.101257, 5649.775391], [135.116333, 4345.76123], [144.08046, 8815.258789], [144.81102, 2703.550781], [147.116608, 8691.824219], [160.075256, 6733.683105], [161.132492, 3863.762207], [174.091232, 7662.610352], [201.162857, 3266.452393], [209.625107, 2867.895264], [215.179825, 4515.551758], [231.779892, 2753.981689], [232.636871, 2690.454346], [250.902985, 2581.591309], [255.148605, 8743.441406], [303.096436, 3517.897949], [357.277405, 3674.826416], [418.9599, 3038.299072], [428.353241, 7997.746582], [446.362061, 119367.984375], [470.369873, 6115.676758], [505.220551, 4307.870117], [505.410309, 426089.9375]], "ms2_explained_intensity": 0.4406}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.380000", "EXACTMASS": "550.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O6/c1-16(4-7-24(35)36)19-5-6-20-25-21(9-12-29(19,20)3)28(2)11-8-18(14-17(28)15-23(25)34)32-27(31)33-39-13-10-22(30)26(37)38/h16-23,25,34H,4-15,30H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,33)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341771", "EXTRACTSCAN": "104", "SCANS": "104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "104", "INCHIAUX": "LRMPGAIPLYREGD-KNFYOLRLSA-N", "FORMULA": "C29H50N4O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0w4i-2900040000-08ddc8d3a0f01f327706"}, "peaks": [[55.05492, 6759.087891], [56.050041, 12529.043945], [58.04073, 8561.352539], [61.26424, 53546.414062], [67.054771, 14820.329102], [69.07048, 8373.092773], [72.041344, 6007.76416], [72.04509, 91008.90625], [74.060753, 7581.716309], [76.047073, 4633.377441], [76.051224, 139936.375], [79.054741, 9053.133789], [81.070427, 30406.685547], [83.085999, 7351.072754], [91.054771, 7305.810059], [92.551537, 35418.59375], [93.070251, 28332.554688], [95.086014, 46977.441406], [101.059776, 5721.822754], [102.055199, 18223.060547], [105.07032, 32248.324219], [107.085823, 48995.085938], [109.101624, 50533.820312], [116.081993, 15072.712891], [118.050003, 253293.78125], [119.085617, 52937.1875], [120.065643, 14890.770508], [121.101387, 41213.878906], [123.080032, 8118.339844], [123.117027, 7163.86084], [131.084854, 9662.176758], [131.093307, 11014.706055], [133.101089, 44250.304688], [135.079239, 4074.523926], [135.11647, 37623.082031], [143.085388, 8045.203125], [145.101196, 29218.060547], [147.116577, 59930.898438], [149.13208, 26029.974609], [157.100815, 5723.586914], [159.087341, 19666.490234], [159.116577, 21351.445312], [160.071457, 725068.9375], [161.132187, 47167.945312], [163.148102, 22298.117188], [169.100754, 8741.862305], [171.116394, 7266.639648], [173.132233, 16192.833984], [174.091675, 6878.64502], [175.148163, 14664.318359], [177.098038, 365345.21875], [177.113922, 8326.855469], [177.124435, 6878.34375], [177.127029, 5235.09668], [183.116287, 9163.290039], [185.132202, 7299.90332], [185.610825, 4280.415527], [187.111649, 4861.879883], [187.148315, 15946.401367], [189.163818, 11329.364258], [193.122437, 7709.353516], [195.138046, 9159.333984], [201.163589, 20757.076172], [203.141815, 5569.29248], [203.179596, 8448.609375], [207.137436, 10751.567383], [211.148056, 18259.308594], [213.162292, 4947.345215], [215.143845, 4812.702148], [215.179062, 17954.300781], [225.163803, 9229.813477], [229.158386, 9266.125977], [229.196152, 6269.999023], [235.168015, 7289.316895], [243.210648, 5334.353516], [247.168625, 20277.425781], [249.183517, 6342.75], [261.182983, 22414.191406], [275.201721, 10143.643555], [357.279144, 41332.710938], [372.576233, 5297.381836], [430.331787, 117753.609375], [476.336792, 15165.771484], [533.372253, 8446.719727], [551.379578, 969144.9375], [552.38324, 8770.173828]], "ms2_explained_intensity": 0.7214}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.381000", "EXACTMASS": "550.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O6/c1-16(4-7-24(35)36)19-5-6-20-25-21(9-12-29(19,20)3)28(2)11-8-18(14-17(28)15-23(25)34)32-27(31)33-39-13-10-22(30)26(37)38/h16-23,25,34H,4-15,30H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,33)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341772", "EXTRACTSCAN": "105", "SCANS": "105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "105", "INCHIAUX": "LRMPGAIPLYREGD-KNFYOLRLSA-N", "FORMULA": "C29H50N4O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0w29-2900050000-f0400b6ee7b554c8769f"}, "peaks": [[61.261639, 2834.817383], [61.264431, 8300.969727], [67.054932, 2821.668945], [69.087723, 2598.823486], [72.044769, 6398.708008], [73.282257, 2465.377686], [76.051323, 6893.663086], [81.070389, 4983.358887], [86.384598, 2863.210693], [92.551247, 14009.72168], [93.070534, 3817.847412], [93.225616, 2881.880371], [95.086281, 3849.589844], [107.085617, 5362.278809], [109.101463, 5195.748047], [115.096092, 2834.694336], [118.050003, 26791.140625], [119.085808, 5567.365234], [121.101562, 5014.923828], [132.065521, 4042.163574], [133.101059, 6856.637207], [135.116394, 5890.395508], [144.080597, 5900.6875], [145.100296, 3855.492188], [145.905731, 3236.209229], [147.117249, 7870.841309], [160.071472, 88813.851562], [174.09082, 22157.302734], [176.02951, 6658.678711], [177.097977, 26156.402344], [180.610901, 2851.262451], [193.124588, 3057.418701], [197.278488, 2766.952637], [211.485641, 2901.588379], [215.180161, 4063.934814], [217.097961, 3920.177246], [225.049347, 3047.913574], [322.745331, 3015.579102], [357.280487, 4472.258789], [363.224884, 4979.624512], [364.229675, 8266.588867], [378.180267, 4010.996338], [412.323273, 5100.626465], [430.332275, 11324.771484], [533.363525, 5702.299805], [551.381287, 142234.234375]], "ms2_explained_intensity": 0.5923}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.380000", "EXACTMASS": "550.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O6/c1-16(4-7-24(35)36)19-5-6-20-25-21(9-12-29(19,20)3)28(2)11-8-18(14-17(28)15-23(25)34)32-22(26(37)38)10-13-39-33-27(30)31/h16-23,25,32,34H,4-15H2,1-3H3,(H,35,36)(H,37,38)(H4,30,31,33)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341773", "EXTRACTSCAN": "106", "SCANS": "106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "106", "INCHIAUX": "JKNKNWIHYDZKJD-KNFYOLRLSA-N", "FORMULA": "C29H50N4O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0w4i-2900040000-08ddc8d3a0f01f327706"}, "peaks": [[55.05492, 6759.087891], [56.050041, 12529.043945], [58.04073, 8561.352539], [61.26424, 53546.414062], [67.054771, 14820.329102], [69.07048, 8373.092773], [72.041344, 6007.76416], [72.04509, 91008.90625], [74.060753, 7581.716309], [76.047073, 4633.377441], [76.051224, 139936.375], [79.054741, 9053.133789], [81.070427, 30406.685547], [83.085999, 7351.072754], [91.054771, 7305.810059], [92.551537, 35418.59375], [93.070251, 28332.554688], [95.086014, 46977.441406], [101.059776, 5721.822754], [102.055199, 18223.060547], [105.07032, 32248.324219], [107.085823, 48995.085938], [109.101624, 50533.820312], [116.081993, 15072.712891], [118.050003, 253293.78125], [119.085617, 52937.1875], [120.065643, 14890.770508], [121.101387, 41213.878906], [123.080032, 8118.339844], [123.117027, 7163.86084], [131.084854, 9662.176758], [131.093307, 11014.706055], [133.101089, 44250.304688], [135.079239, 4074.523926], [135.11647, 37623.082031], [143.085388, 8045.203125], [145.101196, 29218.060547], [147.116577, 59930.898438], [149.13208, 26029.974609], [157.100815, 5723.586914], [159.087341, 19666.490234], [159.116577, 21351.445312], [160.071457, 725068.9375], [161.132187, 47167.945312], [163.148102, 22298.117188], [169.100754, 8741.862305], [171.116394, 7266.639648], [173.132233, 16192.833984], [174.091675, 6878.64502], [175.148163, 14664.318359], [177.098038, 365345.21875], [177.113922, 8326.855469], [177.124435, 6878.34375], [177.127029, 5235.09668], [183.116287, 9163.290039], [185.132202, 7299.90332], [185.610825, 4280.415527], [187.111649, 4861.879883], [187.148315, 15946.401367], [189.163818, 11329.364258], [193.122437, 7709.353516], [195.138046, 9159.333984], [201.163589, 20757.076172], [203.141815, 5569.29248], [203.179596, 8448.609375], [207.137436, 10751.567383], [211.148056, 18259.308594], [213.162292, 4947.345215], [215.143845, 4812.702148], [215.179062, 17954.300781], [225.163803, 9229.813477], [229.158386, 9266.125977], [229.196152, 6269.999023], [235.168015, 7289.316895], [243.210648, 5334.353516], [247.168625, 20277.425781], [249.183517, 6342.75], [261.182983, 22414.191406], [275.201721, 10143.643555], [357.279144, 41332.710938], [372.576233, 5297.381836], [430.331787, 117753.609375], [476.336792, 15165.771484], [533.372253, 8446.719727], [551.379578, 969144.9375], [552.38324, 8770.173828]], "ms2_explained_intensity": 0.7214}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.381000", "EXACTMASS": "550.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O6/c1-16(4-7-24(35)36)19-5-6-20-25-21(9-12-29(19,20)3)28(2)11-8-18(14-17(28)15-23(25)34)32-22(26(37)38)10-13-39-33-27(30)31/h16-23,25,32,34H,4-15H2,1-3H3,(H,35,36)(H,37,38)(H4,30,31,33)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341774", "EXTRACTSCAN": "107", "SCANS": "107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "107", "INCHIAUX": "JKNKNWIHYDZKJD-KNFYOLRLSA-N", "FORMULA": "C29H50N4O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0w29-2900050000-f0400b6ee7b554c8769f"}, "peaks": [[61.261639, 2834.817383], [61.264431, 8300.969727], [67.054932, 2821.668945], [69.087723, 2598.823486], [72.044769, 6398.708008], [73.282257, 2465.377686], [76.051323, 6893.663086], [81.070389, 4983.358887], [86.384598, 2863.210693], [92.551247, 14009.72168], [93.070534, 3817.847412], [93.225616, 2881.880371], [95.086281, 3849.589844], [107.085617, 5362.278809], [109.101463, 5195.748047], [115.096092, 2834.694336], [118.050003, 26791.140625], [119.085808, 5567.365234], [121.101562, 5014.923828], [132.065521, 4042.163574], [133.101059, 6856.637207], [135.116394, 5890.395508], [144.080597, 5900.6875], [145.100296, 3855.492188], [145.905731, 3236.209229], [147.117249, 7870.841309], [160.071472, 88813.851562], [174.09082, 22157.302734], [176.02951, 6658.678711], [177.097977, 26156.402344], [180.610901, 2851.262451], [193.124588, 3057.418701], [197.278488, 2766.952637], [211.485641, 2901.588379], [215.180161, 4063.934814], [217.097961, 3920.177246], [225.049347, 3047.913574], [322.745331, 3015.579102], [357.280487, 4472.258789], [363.224884, 4979.624512], [364.229675, 8266.588867], [378.180267, 4010.996338], [412.323273, 5100.626465], [430.332275, 11324.771484], [533.363525, 5702.299805], [551.381287, 142234.234375]], "ms2_explained_intensity": 0.5923}, {"metadata": {"COMPOUND_NAME": "Dopamine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "528.368000", "EXACTMASS": "527.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341775", "EXTRACTSCAN": "108", "SCANS": "108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "108", "INCHIAUX": "YONLLRSOPWDTIX-CCEQHBSDSA-N", "FORMULA": "C32H49NO5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004r-1910050000-33d7e449afa2bfb1b822"}, "peaks": [[51.220482, 11269.598633], [55.055031, 86833.023438], [56.706299, 49437.230469], [56.84201, 13245.238281], [58.704121, 77801.992188], [58.70739, 674991.375], [62.39883, 15314.389648], [65.039413, 14349.128906], [67.051514, 17412.769531], [67.054962, 230127.359375], [69.070427, 67684.1875], [75.951767, 14052.103516], [79.05484, 148062.5], [81.070473, 595838.0], [83.049431, 19313.183594], [83.086029, 236103.5], [85.065392, 89803.945312], [91.054733, 491765.625], [92.552368, 80576.734375], [93.070328, 510526.25], [95.049767, 18489.068359], [95.079559, 24198.941406], [95.08593, 764158.0], [95.090874, 10668.714844], [95.092262, 25932.744141], [97.065033, 22855.683594], [97.101433, 30776.941406], [99.044579, 109034.523438], [101.060097, 130558.789062], [101.617973, 15459.568359], [105.070137, 517627.0], [107.085777, 743308.75], [107.091003, 13456.688477], [107.093193, 20674.738281], [109.065033, 69093.945312], [109.10141, 726895.8125], [111.080833, 24043.896484], [115.433769, 17607.007812], [117.069771, 46374.929688], [119.049271, 339579.25], [119.076759, 16122.276367], [119.085587, 701042.9375], [121.065369, 14471.857422], [121.092133, 15971.388672], [121.101219, 678766.125], [123.080467, 50514.894531], [123.116966, 112457.921875], [127.075394, 66064.039062], [131.08551, 180239.578125], [133.101059, 730626.5625], [133.109222, 13067.40332], [135.080292, 61623.773438], [135.116653, 594241.3125], [137.05954, 7423751.5], [137.081024, 43674.308594], [137.095245, 52483.519531], [137.132126, 37011.511719], [139.075119, 37965.949219], [141.090729, 23566.621094], [143.084732, 97451.289062], [145.090622, 30970.449219], [145.101074, 314207.84375], [147.080063, 48677.339844], [147.107376, 20912.402344], [147.116577, 994642.3125], [149.09613, 85414.78125], [149.132339, 538022.6875], [149.144379, 26764.179688], [151.112381, 20723.341797], [152.070663, 49508.773438], [153.090271, 74624.5], [153.643845, 17115.019531], [154.086029, 1867687.125], [155.085449, 42982.964844], [155.105881, 28291.691406], [157.100922, 116298.554688], [159.08017, 22119.128906], [159.116562, 373734.71875], [161.095947, 44176.628906], [161.118698, 26649.615234], [161.132263, 643513.9375], [163.111511, 85519.257812], [163.147827, 308104.5], [165.090591, 44339.773438], [167.106323, 83755.976562], [169.100769, 133055.140625], [171.116669, 58207.394531], [173.096451, 30995.373047], [173.13237, 238104.015625], [175.111618, 91399.773438], [175.147736, 303833.0], [177.090332, 16385.298828], [177.126923, 107476.757812], [177.163376, 48076.734375], [179.106277, 44957.8125], [181.121902, 85206.046875], [183.116592, 98087.226562], [185.132446, 152273.1875], [187.111542, 47651.136719], [187.147827, 250204.109375], [189.127441, 68389.796875], [189.163849, 115478.328125], [191.10643, 30376.677734], [191.142639, 26596.373047], [191.178955, 17792.603516], [192.101685, 32743.445312], [193.122375, 189923.671875], [195.119263, 32263.355469], [195.137268, 172444.46875], [196.125046, 44079.425781], [197.132858, 77556.09375], [199.148193, 67419.671875], [201.163666, 330366.125], [203.143188, 91820.945312], [203.179764, 95851.203125], [205.123199, 19322.560547], [207.137466, 156515.546875], [209.153656, 64839.714844], [211.147552, 238239.90625], [213.163391, 42446.203125], [215.143997, 41169.757812], [215.179062, 406570.8125], [217.158905, 48623.476562], [217.194626, 86864.40625], [219.137436, 16765.34375], [221.153137, 182959.84375], [225.163361, 125159.234375], [227.180099, 42878.796875], [229.158508, 133159.21875], [229.194565, 103148.515625], [233.153458, 55046.820312], [235.168945, 93315.421875], [239.179138, 72042.023438], [243.174026, 75928.742188], [243.210266, 84193.851562], [247.1689, 358635.21875], [249.184067, 110120.328125], [255.20842, 25413.132812], [257.188965, 34932.800781], [257.226532, 31761.828125], [261.184418, 255932.125], [263.200134, 42410.894531], [265.195038, 18688.929688], [273.183105, 19588.738281], [275.199646, 167993.4375], [289.216919, 34530.460938], [297.221985, 19139.582031], [301.21524, 35982.828125], [311.27359, 58018.441406], [321.256439, 73727.296875], [331.376862, 17903.115234], [339.269531, 88957.765625], [357.277893, 614744.5625], [374.304291, 126123.90625], [386.304382, 56374.144531], [392.314484, 25439.898438], [462.414307, 20992.455078], [510.357269, 1053822.5], [528.367554, 12219416.0], [528.532654, 69165.242188], [529.375122, 22652.701172]], "ms2_explained_intensity": 0.688}, {"metadata": {"COMPOUND_NAME": "Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "528.368000", "EXACTMASS": "527.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341776", "EXTRACTSCAN": "109", "SCANS": "109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "109", "FORMULA": "C32H49NO5", "INCHIAUX": "YONLLRSOPWDTIX-CCEQHBSDSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004r-1910040000-7fd24e5d6cc3875f5d2a"}, "peaks": [[50.722881, 23186.117188], [52.808048, 25969.890625], [55.05508, 54579.1875], [55.094299, 26241.955078], [57.580158, 26400.041016], [58.02594, 26302.035156], [58.70425, 46646.199219], [58.707359, 416775.90625], [67.054787, 134864.453125], [67.444908, 32205.060547], [69.070488, 79514.578125], [78.935837, 31798.689453], [79.054649, 123143.609375], [79.589317, 30455.171875], [81.066162, 31201.529297], [81.070457, 392100.25], [83.049629, 27498.427734], [83.085953, 99851.703125], [91.049141, 32780.230469], [91.054672, 511697.375], [92.548653, 140620.796875], [92.555183, 103545.695312], [93.070328, 349989.5625], [95.085953, 478479.03125], [97.101471, 33389.117188], [99.044281, 105156.65625], [101.060028, 61648.070312], [105.070229, 407167.09375], [107.085777, 522434.21875], [109.06488, 66860.8125], [109.101433, 539181.125], [119.049477, 455528.4375], [119.077744, 43638.117188], [119.085663, 486988.34375], [121.065033, 36327.925781], [121.101334, 421817.46875], [123.116898, 129090.421875], [127.075577, 46198.304688], [131.085297, 120892.703125], [133.101105, 510554.28125], [135.079926, 59356.496094], [135.116638, 478388.96875], [137.05954, 6111019.5], [137.095367, 41273.195312], [139.074585, 32867.699219], [143.085327, 52109.671875], [145.100967, 270827.15625], [147.116623, 696042.4375], [149.132324, 350125.3125], [153.09079, 33497.652344], [153.351349, 31888.044922], [154.085983, 1702395.5], [155.08548, 43705.429688], [157.101028, 35474.203125], [159.116547, 229558.734375], [161.132172, 457733.875], [163.11113, 72743.90625], [163.148132, 209554.8125], [164.192749, 34614.957031], [165.09108, 33889.488281], [167.10701, 39203.375], [167.730606, 31661.226562], [169.101059, 96037.9375], [171.11586, 51494.894531], [173.132446, 151762.171875], [175.111771, 66876.78125], [175.147461, 182433.734375], [177.12706, 81518.460938], [181.121979, 96709.28125], [183.117218, 51209.109375], [185.132492, 122823.585938], [187.147171, 184908.484375], [189.163589, 97988.898438], [193.122177, 103129.492188], [194.835373, 30266.947266], [195.137634, 108738.640625], [196.126282, 46344.316406], [197.132339, 83817.960938], [199.14801, 70818.5], [201.163467, 254901.09375], [203.141678, 38349.582031], [203.179291, 72625.382812], [207.138596, 78177.65625], [209.154327, 34562.957031], [210.140076, 35545.21875], [211.147736, 210165.40625], [215.178802, 246690.421875], [217.195465, 63272.316406], [221.153641, 164288.46875], [223.169922, 37135.1875], [225.163422, 169485.265625], [227.179474, 42174.113281], [229.158173, 107013.695312], [229.194885, 90426.226562], [233.153732, 36786.394531], [235.168884, 88693.085938], [239.177658, 39095.261719], [243.17305, 52963.910156], [243.209763, 44635.707031], [247.168976, 304442.46875], [249.184769, 107176.367188], [261.185272, 240434.40625], [275.201111, 141529.0625], [311.272827, 61560.570312], [321.256195, 61249.894531], [339.26947, 107450.929688], [357.27774, 557879.5625], [357.554291, 37026.253906], [465.84256, 35419.753906], [528.368103, 7572436.0], [529.373962, 56286.101562]], "ms2_explained_intensity": 0.7131}, {"metadata": {"COMPOUND_NAME": "GABA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.352000", "EXACTMASS": "477.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H47NO5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-28(20,21)3)27(2)12-10-19(15-18(27)16-23(26)30)29-14-4-5-24(31)32/h17-23,26,29-30H,4-16H2,1-3H3,(H,31,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341777", "EXTRACTSCAN": "110", "SCANS": "110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "110", "FORMULA": "C28H47NO5", "INCHIAUX": "WGBBAFYKLJXRFY-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-004i-3820900000-8f1787c645c679f0b005"}, "peaks": [[51.148998, 191828.234375], [53.147362, 99540.03125], [53.150169, 740616.0625], [54.151138, 16810.744141], [55.052979, 15395.547852], [55.05508, 109502.53125], [60.125511, 17431.419922], [67.054993, 299795.34375], [69.034203, 154385.65625], [69.070633, 83262.40625], [71.049721, 30506.949219], [77.52198, 15715.910156], [79.054771, 184644.5], [80.412987, 15054.767578], [81.070457, 749032.4375], [81.074371, 17964.552734], [81.075333, 31894.908203], [83.049713, 23265.105469], [83.08606, 239111.140625], [85.065231, 89018.664062], [86.06057, 588057.3125], [87.04454, 1022529.5], [87.050049, 30235.722656], [91.05455, 165913.703125], [92.552994, 94898.578125], [93.070297, 597337.125], [93.075882, 36799.464844], [95.085938, 903879.875], [95.092278, 25742.974609], [97.065353, 19435.525391], [97.101341, 49225.792969], [99.044456, 127351.054688], [99.080887, 24969.230469], [101.06002, 122144.703125], [104.0709, 2343570.75], [105.070122, 608066.375], [105.076958, 39052.246094], [107.085793, 861436.6875], [107.093246, 24331.0], [109.065201, 55186.839844], [109.095451, 14126.592773], [109.101387, 920194.5625], [117.070084, 67957.765625], [119.085632, 863640.9375], [119.585861, 32127.337891], [121.064728, 34896.933594], [121.101257, 817864.1875], [121.110023, 25072.980469], [123.080452, 99206.851562], [123.116882, 207162.34375], [127.075562, 96454.210938], [129.069809, 16865.390625], [131.085419, 193442.328125], [131.094147, 25614.873047], [133.065125, 25181.232422], [133.092896, 13604.695312], [133.101074, 877900.625], [135.0802, 76897.601562], [135.106094, 29296.638672], [135.109161, 17342.542969], [135.116669, 919696.1875], [137.096024, 59495.105469], [137.132309, 47971.0], [139.075272, 31166.160156], [141.09082, 25571.708984], [142.086319, 41495.066406], [143.085541, 74453.953125], [145.101059, 398417.0], [147.080048, 40940.257812], [147.106934, 16975.839844], [147.116577, 1058549.375], [147.133957, 20769.660156], [149.096085, 128728.195312], [149.132355, 774000.75], [151.111801, 29601.931641], [153.091537, 84574.648438], [155.085632, 68321.625], [157.100784, 127101.398438], [159.080612, 30722.974609], [159.116684, 489078.09375], [161.096161, 71386.085938], [161.11853, 34151.597656], [161.132217, 871870.625], [163.111176, 82919.789062], [163.147705, 440247.0], [165.090958, 32641.714844], [165.127197, 39399.398438], [167.106461, 118532.84375], [169.101135, 163454.015625], [171.116165, 126283.351562], [173.096481, 35247.414062], [173.13208, 326646.34375], [175.111725, 145301.78125], [175.147888, 405266.9375], [177.091736, 18380.226562], [177.127014, 179625.984375], [177.163589, 75060.4375], [181.122467, 119596.78125], [183.116501, 99514.351562], [185.132401, 197028.421875], [187.111832, 34054.429688], [187.147812, 322421.21875], [189.12738, 105813.757812], [189.16333, 187168.140625], [189.17601, 16065.423828], [191.142944, 30214.605469], [193.121887, 245993.359375], [195.119751, 31351.806641], [195.137421, 193698.375], [196.124603, 56439.308594], [197.13237, 99034.1875], [199.147659, 100511.203125], [201.12738, 42241.433594], [201.163513, 463547.25], [203.142914, 148620.484375], [203.160019, 20895.619141], [203.163071, 22911.777344], [203.178696, 138849.34375], [205.159195, 31930.238281], [207.13765, 182893.703125], [209.133698, 31051.089844], [209.153687, 73947.75], [211.147751, 329966.375], [213.163483, 46868.898438], [215.143417, 70307.585938], [215.179047, 524485.8125], [217.158813, 28584.666016], [217.19455, 98916.421875], [219.137802, 33809.390625], [221.153091, 301954.5], [223.169098, 33617.175781], [225.163467, 176428.234375], [227.179169, 42196.652344], [229.158234, 163170.046875], [229.194397, 185666.921875], [233.153229, 71650.671875], [235.168594, 171410.515625], [239.180115, 50644.667969], [241.192307, 27655.042969], [243.174057, 92729.507812], [243.210495, 107107.265625], [247.168793, 514447.1875], [249.184647, 112589.273438], [253.19664, 22766.880859], [255.208328, 29974.011719], [256.218567, 23494.34375], [257.189728, 32883.082031], [257.226593, 63107.320312], [261.18457, 287906.59375], [263.199249, 25776.388672], [275.200317, 211669.640625], [283.20401, 19813.113281], [287.196167, 21358.271484], [289.215637, 48199.015625], [297.224182, 23051.421875], [301.216461, 34976.738281], [311.273071, 78929.195312], [315.23291, 40551.382812], [321.254913, 103451.765625], [339.26886, 96559.875], [357.277954, 778675.0625], [406.746704, 16754.328125], [442.332367, 69184.46875], [460.341248, 3979488.25], [469.331482, 22831.455078], [473.94574, 22430.498047], [478.209015, 89701.789062], [478.241608, 77628.625], [478.351898, 14132907.0], [478.493195, 67110.375]], "ms2_explained_intensity": 0.6615}, {"metadata": {"COMPOUND_NAME": "GABA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.353000", "EXACTMASS": "477.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H47NO5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-28(20,21)3)27(2)12-10-19(15-18(27)16-23(26)30)29-14-4-5-24(31)32/h17-23,26,29-30H,4-16H2,1-3H3,(H,31,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341778", "EXTRACTSCAN": "111", "SCANS": "111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "111", "FORMULA": "C28H47NO5", "INCHIAUX": "WGBBAFYKLJXRFY-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-004i-3920600000-5ca2b18c49d29d007ae3"}, "peaks": [[50.087318, 12371.0], [51.148739, 21817.740234], [51.159859, 13543.299805], [53.039421, 15861.222656], [53.146011, 18014.820312], [53.147339, 98828.203125], [53.150181, 715225.625], [55.05505, 136193.078125], [57.07082, 10280.09668], [65.738838, 10932.618164], [67.051422, 15513.027344], [67.05497, 294835.09375], [67.799583, 11362.195312], [68.050201, 29129.021484], [69.03067, 19060.121094], [69.034187, 246987.84375], [69.070557, 91379.640625], [73.887589, 13106.575195], [77.039261, 16824.875], [79.054703, 172053.375], [81.07048, 726720.0], [81.075417, 27978.853516], [83.049713, 41086.917969], [83.08609, 237101.03125], [85.065247, 128363.976562], [86.06057, 924019.4375], [87.044563, 1530289.75], [91.054497, 180994.484375], [92.551773, 84755.429688], [93.064331, 20697.287109], [93.070358, 575643.0], [95.08596, 919440.1875], [95.092148, 33676.644531], [97.065224, 24367.900391], [97.101753, 31130.871094], [99.044327, 110680.742188], [101.060097, 166682.078125], [104.070908, 2808876.25], [105.063019, 31107.517578], [105.070122, 624164.125], [107.078293, 22355.244141], [107.080238, 17149.476562], [107.085762, 924209.4375], [107.093353, 23717.095703], [109.064819, 67136.078125], [109.101418, 1009489.25], [111.080307, 17279.224609], [111.11705, 19118.009766], [115.075363, 18335.439453], [117.070023, 63926.285156], [119.078773, 16579.054688], [119.085617, 914948.5], [119.094353, 34612.242188], [119.585548, 32713.847656], [121.065086, 33280.582031], [121.101242, 847722.0], [121.110161, 23826.490234], [123.080498, 99886.515625], [123.116791, 226180.921875], [123.125008, 22615.855469], [125.096367, 18677.140625], [127.075256, 97152.21875], [131.085342, 247892.53125], [133.092834, 9427.982422], [133.101059, 956596.375], [135.080032, 88273.679688], [135.106079, 21295.556641], [135.109222, 16797.71875], [135.116699, 941466.25], [135.127182, 25683.097656], [135.937302, 14008.803711], [137.096161, 41241.785156], [137.132523, 59966.414062], [139.075714, 31074.242188], [141.090775, 32261.339844], [143.085495, 96950.007812], [145.100998, 435133.09375], [147.081009, 39692.671875], [147.107162, 17014.179688], [147.116623, 1342344.0], [149.096466, 112773.601562], [149.132339, 786829.625], [151.075562, 15557.480469], [151.111526, 38677.40625], [153.091049, 94051.195312], [155.085526, 51968.65625], [155.106689, 21320.396484], [157.101105, 138995.9375], [159.106689, 8565.912109], [159.116669, 461875.6875], [160.124298, 30586.431641], [161.095932, 63055.359375], [161.112167, 17896.607422], [161.118347, 30574.185547], [161.132217, 951111.1875], [161.152756, 16200.935547], [163.111572, 95698.296875], [163.147766, 505919.09375], [165.091156, 59951.40625], [165.12706, 32326.070312], [167.106308, 111725.914062], [169.100815, 157762.328125], [170.107742, 18466.576172], [171.11615, 99747.570312], [173.095947, 42893.511719], [173.132172, 301702.96875], [175.111496, 133063.15625], [175.147842, 435848.875], [177.127136, 149585.78125], [177.163574, 86895.320312], [179.106293, 69252.179688], [180.852509, 12732.460938], [181.122482, 126048.734375], [183.116959, 131644.640625], [185.13237, 187334.890625], [187.111984, 44995.742188], [187.147873, 364672.15625], [187.164169, 23403.335938], [189.127655, 111128.132812], [189.163513, 197110.640625], [190.115891, 14546.763672], [191.106949, 32516.0625], [191.142899, 41980.726562], [191.179428, 18457.648438], [193.122131, 296938.5], [195.137756, 187219.71875], [196.125015, 55424.699219], [197.132507, 83569.78125], [199.147827, 116746.960938], [201.126862, 23435.21875], [201.163452, 557438.1875], [203.143021, 79193.742188], [203.17923, 151817.375], [205.121811, 29649.804688], [205.157806, 23225.654297], [207.137726, 249896.734375], [209.133682, 25553.416016], [209.153717, 79377.890625], [210.140198, 44696.640625], [211.147766, 391928.9375], [213.162857, 73095.632812], [215.143341, 57762.492188], [215.179077, 623038.375], [217.158646, 51022.496094], [217.194824, 156793.078125], [219.138367, 26956.835938], [221.15332, 329084.09375], [223.168762, 76505.648438], [225.163498, 207352.421875], [227.179031, 56744.140625], [229.158493, 198554.734375], [229.194321, 154469.34375], [231.172668, 24696.964844], [233.153275, 100891.023438], [235.168808, 189867.734375], [239.180435, 68356.796875], [241.194366, 26656.763672], [243.174606, 110575.625], [243.210434, 135810.75], [247.168915, 583864.0625], [249.18396, 129964.75], [251.180054, 22378.132812], [253.195908, 17906.009766], [255.210678, 34280.53125], [257.190002, 43682.34375], [257.226166, 60854.121094], [261.184326, 497947.28125], [263.201294, 23057.044922], [273.18515, 20148.140625], [275.199707, 256131.59375], [289.216431, 49993.378906], [301.216766, 37844.3125], [311.272919, 132457.390625], [315.23233, 23308.310547], [321.257141, 166434.9375], [339.268433, 153960.203125], [357.278107, 1129802.875], [392.610229, 16229.106445], [433.361115, 17996.160156], [460.340973, 409337.28125], [478.209778, 79381.59375], [478.241699, 84698.125], [478.351898, 13691744.0], [478.496796, 82471.320312], [479.353516, 20476.300781]], "ms2_explained_intensity": 0.6718}, {"metadata": {"COMPOUND_NAME": "Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.369000", "EXACTMASS": "485.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341779", "EXTRACTSCAN": "112", "SCANS": "112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "112", "FORMULA": "C29H47N3O3", "INCHIAUX": "ZDFFIACKKXHGQA-AOEXPMLKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000i-3500900000-804fbe58409faaa43a55"}, "peaks": [[54.037991, 1450029.625], [54.040878, 11263000.0], [55.055069, 685567.875], [67.054893, 947408.875], [68.050117, 598911.0625], [69.070587, 507580.25], [79.054817, 476843.09375], [81.070503, 2729103.25], [83.050003, 367948.46875], [83.060982, 5687374.0], [83.086197, 699198.375], [85.065399, 376699.875], [89.522011, 282545.15625], [91.054878, 716568.0], [92.552254, 1474853.75], [93.070419, 2390489.75], [95.060783, 43694504.0], [95.085732, 3375665.75], [95.090843, 387648.8125], [101.060287, 458894.15625], [105.070183, 2225371.5], [107.085732, 3093005.5], [109.10144, 4048087.5], [110.071716, 342470.25], [112.08712, 70168176.0], [114.169708, 276127.40625], [119.085503, 3009705.0], [121.101273, 2639575.0], [121.589394, 528478.75], [123.116783, 710722.6875], [127.075211, 299560.21875], [129.972382, 262912.6875], [131.085526, 723948.5625], [133.100937, 3502103.25], [135.080597, 383954.4375], [135.116653, 2685655.0], [136.287338, 281686.65625], [145.100967, 1958414.5], [147.116638, 4371098.0], [149.095398, 499148.46875], [149.132294, 2496000.75], [153.091278, 373209.5625], [157.101593, 507100.40625], [159.116837, 2133986.75], [161.132126, 3296954.0], [163.111435, 399902.0625], [163.14801, 1566334.0], [167.106308, 396528.21875], [169.100952, 380133.09375], [173.095047, 406135.96875], [173.132645, 860495.625], [175.11142, 520239.625], [175.148056, 1220534.5], [177.127335, 733487.8125], [179.10733, 319298.5], [181.121246, 358094.71875], [182.74971, 307494.5625], [183.11647, 450870.84375], [185.132751, 675572.25], [187.148148, 1075852.25], [189.164032, 484671.1875], [193.122391, 854326.0], [195.137115, 370541.53125], [196.125412, 385849.53125], [199.148483, 375396.0], [201.163834, 1775963.75], [203.179825, 405532.1875], [205.122681, 342551.78125], [207.138931, 479267.6875], [211.148102, 1517364.75], [215.177826, 1435920.875], [217.194702, 363424.875], [221.153519, 467858.125], [225.163559, 868436.5625], [229.158615, 663582.375], [229.194763, 620066.1875], [235.168991, 442663.53125], [243.17337, 460005.78125], [243.209686, 362517.96875], [247.168411, 1713858.125], [249.183624, 396955.15625], [261.184052, 1597199.125], [273.182709, 360247.75], [275.198608, 422869.53125], [339.264709, 411460.1875], [357.278839, 2036686.75], [386.303467, 637598.625], [404.315094, 483561.75], [468.359589, 2692252.0], [486.221252, 1408318.25], [486.255768, 898842.5625], [486.368195, 214342560.0], [486.512634, 1308008.75], [487.374268, 664185.9375], [490.580933, 340225.5625], [514.457214, 405430.28125]], "ms2_explained_intensity": 0.4626}, {"metadata": {"COMPOUND_NAME": "Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.369000", "EXACTMASS": "485.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341780", "EXTRACTSCAN": "113", "SCANS": "113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "113", "FORMULA": "C29H47N3O3", "INCHIAUX": "ZDFFIACKKXHGQA-AOEXPMLKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000i-3400900000-920f7a27afbc2d2d27a7"}, "peaks": [[52.039459, 64514.125], [53.424198, 42491.128906], [54.040821, 1129341.5], [55.054871, 64520.289062], [67.054787, 143781.484375], [68.050209, 111509.375], [70.065331, 44904.699219], [70.571907, 48832.539062], [78.640877, 43582.621094], [79.05484, 139774.140625], [81.07045, 339415.96875], [83.060966, 738748.0], [83.086067, 104586.65625], [85.065422, 55025.753906], [87.810783, 47176.875], [91.054871, 67906.890625], [92.551804, 306366.375], [93.070358, 330637.5625], [95.060822, 3840376.0], [95.065941, 56404.941406], [95.085823, 404898.28125], [99.044403, 60036.105469], [101.060272, 62617.285156], [102.87043, 57850.183594], [105.070229, 368080.40625], [107.085747, 414735.40625], [109.101372, 464028.71875], [112.087158, 5839345.5], [119.085762, 430511.84375], [121.101173, 363524.40625], [121.590233, 86284.171875], [123.116638, 82801.8125], [128.339325, 46671.890625], [131.085571, 115745.546875], [133.101242, 480470.875], [135.116608, 327630.9375], [143.08638, 55824.367188], [145.101578, 185976.515625], [147.11676, 596356.125], [149.09639, 64709.734375], [149.132248, 307631.71875], [153.090836, 52089.433594], [159.116653, 204305.59375], [161.132431, 349640.34375], [163.111359, 59320.347656], [163.147766, 145649.40625], [169.100922, 72150.023438], [171.117172, 61625.796875], [173.131851, 105958.109375], [175.111267, 56308.621094], [175.14888, 138645.5], [177.126755, 67683.28125], [185.132339, 76224.726562], [187.147659, 140228.6875], [189.163345, 91061.820312], [201.163727, 121144.554688], [211.148346, 154598.53125], [215.179321, 157697.828125], [229.159271, 102084.8125], [229.194275, 62508.042969], [231.625687, 57088.90625], [247.16954, 165539.21875], [249.18454, 62449.578125], [261.184418, 104173.554688], [275.200653, 68665.773438], [345.940125, 56829.878906], [357.278717, 92061.40625], [386.303741, 302582.1875], [468.289581, 68787.554688], [468.357941, 1565892.5], [468.406433, 46885.039062], [486.221924, 189999.53125], [486.255249, 84226.789062], [486.368378, 21401598.0], [486.513763, 142857.34375], [513.608521, 56121.535156]], "ms2_explained_intensity": 0.4646}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.416000", "EXACTMASS": "562.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H54N4O5/c1-18(7-10-26(37)38)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-20(16-19(30)17-25(27)36)35-29(33)34-15-5-4-6-24(32)28(39)40/h18-25,27,36H,4-17,32H2,1-3H3,(H,37,38)(H,39,40)(H3,33,34,35)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341781", "EXTRACTSCAN": "114", "SCANS": "114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "114", "INCHIAUX": "FTHPWINUBKGUDP-JSKCXYEXSA-N", "FORMULA": "C31H54N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-3900070000-57740f812569ea028ac3"}, "peaks": [[55.054989, 12043.025391], [55.93074, 7272.18457], [60.056339, 22226.253906], [62.598209, 21037.162109], [62.601669, 163530.9375], [66.488937, 6712.699707], [67.054893, 33779.140625], [69.070503, 16989.800781], [70.065826, 9988.287109], [73.632187, 7533.602539], [74.325073, 6928.749023], [79.054619, 11012.072266], [81.070534, 60181.03125], [83.086151, 20457.925781], [84.081329, 439067.5625], [85.06543, 52302.671875], [86.097, 115491.867188], [91.054718, 15503.591797], [92.550217, 38116.984375], [93.070412, 41546.589844], [95.086113, 70108.84375], [95.393509, 8907.526367], [97.076309, 11726.054688], [99.092079, 8462.140625], [101.059952, 9577.164062], [102.091682, 22651.140625], [104.636162, 7530.478027], [105.070137, 37964.386719], [107.085876, 68810.039062], [108.101578, 9890.954102], [109.076012, 14397.013672], [109.10141, 59824.890625], [111.091797, 29115.095703], [112.075752, 37488.8125], [114.315643, 7504.237305], [119.085617, 78872.054688], [121.101311, 63841.96875], [123.080803, 8968.371094], [123.117073, 13954.717773], [126.102577, 133466.140625], [127.086433, 22417.677734], [128.11821, 203088.359375], [129.102219, 34334.53125], [130.086273, 173560.234375], [131.085693, 17964.634766], [133.101227, 63665.347656], [135.116684, 64717.871094], [136.087082, 10436.087891], [144.113022, 1241405.5], [145.101562, 44215.417969], [145.144867, 36613.394531], [145.282867, 8429.927734], [147.116806, 104608.617188], [149.096619, 8251.126953], [149.132477, 38930.828125], [154.097305, 36896.105469], [155.081726, 17814.335938], [159.116684, 31580.980469], [161.132431, 56671.425781], [163.148193, 27733.835938], [169.100998, 12841.12207], [172.107819, 242818.84375], [173.132477, 24019.820312], [175.112747, 9155.739258], [175.148193, 19518.419922], [187.148331, 17772.996094], [189.134262, 308278.5625], [189.16188, 14794.957031], [193.122589, 10129.304688], [195.138123, 14611.152344], [197.131256, 8265.138672], [199.148148, 10054.84375], [201.163818, 30393.679688], [203.143829, 14443.548828], [203.178864, 13088.049805], [207.137833, 14142.141602], [211.148438, 24870.431641], [215.179535, 34835.21875], [221.15387, 11580.194336], [225.164215, 10132.225586], [247.169525, 19695.896484], [261.18515, 23849.105469], [275.199646, 9338.673828], [319.779358, 8613.603516], [357.279205, 47031.824219], [460.378113, 15313.196289], [503.385498, 14243.645508], [519.428162, 82154.804688], [545.407166, 11576.925781], [546.388245, 16030.866211], [563.415955, 2973375.25], [564.425903, 14239.119141], [578.936279, 10069.74707]], "ms2_explained_intensity": 0.5873}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.414000", "EXACTMASS": "562.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H54N4O5/c1-18(7-10-26(37)38)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-20(16-19(30)17-25(27)36)35-29(33)34-15-5-4-6-24(32)28(39)40/h18-25,27,36H,4-17,32H2,1-3H3,(H,37,38)(H,39,40)(H3,33,34,35)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341782", "EXTRACTSCAN": "115", "SCANS": "115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "115", "INCHIAUX": "FTHPWINUBKGUDP-JSKCXYEXSA-N", "FORMULA": "C31H54N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-3900080000-99aa3fc427989aa0cc58"}, "peaks": [[50.215672, 2557.822266], [52.167789, 2658.016602], [57.769508, 2686.573486], [59.914982, 2579.381836], [60.05637, 2795.504395], [61.701889, 2333.127441], [62.49926, 2312.713867], [62.601479, 13936.154297], [63.820831, 3207.928223], [65.450729, 2292.810791], [67.054878, 3277.791748], [69.034126, 3987.240234], [69.758217, 2374.14502], [72.399803, 3131.583008], [81.07045, 4169.723145], [84.081284, 24647.181641], [85.580116, 2723.819336], [86.060593, 12639.742188], [86.096931, 6601.541504], [87.044388, 4415.118652], [89.95079, 2726.800781], [92.548813, 8778.507812], [92.555107, 8316.939453], [93.070351, 7139.93457], [95.085823, 5081.290527], [105.069839, 4948.057129], [109.101837, 4311.254395], [112.075897, 3531.319092], [114.053009, 2634.958984], [119.085678, 6707.804688], [121.101486, 7386.219727], [126.102592, 7823.760254], [127.086441, 3577.383301], [128.118225, 9234.060547], [129.102661, 5420.431641], [130.086105, 10510.157227], [133.101349, 8561.862305], [135.116821, 6998.260742], [143.381699, 3394.902344], [144.113052, 86208.804688], [147.116699, 8255.950195], [154.08609, 15499.564453], [159.11705, 6215.350098], [160.075394, 6086.38916], [161.132339, 6330.596191], [172.096039, 75275.054688], [172.108414, 13169.902344], [173.132294, 2842.901855], [174.091995, 8660.50293], [177.128387, 3014.851562], [189.121597, 4460.899902], [189.136215, 7052.149414], [201.165665, 3904.602539], [242.506561, 2771.293457], [247.170197, 6500.375977], [249.036133, 3197.614258], [347.095459, 3737.571533], [357.27832, 6669.074219], [485.37265, 3756.14624], [500.333832, 8623.094727], [504.103333, 3282.216797], [545.408752, 4372.888184], [563.413818, 303889.53125]], "ms2_explained_intensity": 0.5394}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.416000", "EXACTMASS": "562.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H54N4O5/c1-18(7-10-26(37)38)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-20(16-19(30)17-25(27)36)35-24(28(39)40)6-4-5-15-34-29(32)33/h18-25,27,35-36H,4-17H2,1-3H3,(H,37,38)(H,39,40)(H4,32,33,34)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341783", "EXTRACTSCAN": "116", "SCANS": "116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "116", "INCHIAUX": "TZZPUDWYRSVSMZ-JSKCXYEXSA-N", "FORMULA": "C31H54N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-3900070000-57740f812569ea028ac3"}, "peaks": [[55.054989, 12043.025391], [55.93074, 7272.18457], [60.056339, 22226.253906], [62.598209, 21037.162109], [62.601669, 163530.9375], [66.488937, 6712.699707], [67.054893, 33779.140625], [69.070503, 16989.800781], [70.065826, 9988.287109], [73.632187, 7533.602539], [74.325073, 6928.749023], [79.054619, 11012.072266], [81.070534, 60181.03125], [83.086151, 20457.925781], [84.081329, 439067.5625], [85.06543, 52302.671875], [86.097, 115491.867188], [91.054718, 15503.591797], [92.550217, 38116.984375], [93.070412, 41546.589844], [95.086113, 70108.84375], [95.393509, 8907.526367], [97.076309, 11726.054688], [99.092079, 8462.140625], [101.059952, 9577.164062], [102.091682, 22651.140625], [104.636162, 7530.478027], [105.070137, 37964.386719], [107.085876, 68810.039062], [108.101578, 9890.954102], [109.076012, 14397.013672], [109.10141, 59824.890625], [111.091797, 29115.095703], [112.075752, 37488.8125], [114.315643, 7504.237305], [119.085617, 78872.054688], [121.101311, 63841.96875], [123.080803, 8968.371094], [123.117073, 13954.717773], [126.102577, 133466.140625], [127.086433, 22417.677734], [128.11821, 203088.359375], [129.102219, 34334.53125], [130.086273, 173560.234375], [131.085693, 17964.634766], [133.101227, 63665.347656], [135.116684, 64717.871094], [136.087082, 10436.087891], [144.113022, 1241405.5], [145.101562, 44215.417969], [145.144867, 36613.394531], [145.282867, 8429.927734], [147.116806, 104608.617188], [149.096619, 8251.126953], [149.132477, 38930.828125], [154.097305, 36896.105469], [155.081726, 17814.335938], [159.116684, 31580.980469], [161.132431, 56671.425781], [163.148193, 27733.835938], [169.100998, 12841.12207], [172.107819, 242818.84375], [173.132477, 24019.820312], [175.112747, 9155.739258], [175.148193, 19518.419922], [187.148331, 17772.996094], [189.134262, 308278.5625], [189.16188, 14794.957031], [193.122589, 10129.304688], [195.138123, 14611.152344], [197.131256, 8265.138672], [199.148148, 10054.84375], [201.163818, 30393.679688], [203.143829, 14443.548828], [203.178864, 13088.049805], [207.137833, 14142.141602], [211.148438, 24870.431641], [215.179535, 34835.21875], [221.15387, 11580.194336], [225.164215, 10132.225586], [247.169525, 19695.896484], [261.18515, 23849.105469], [275.199646, 9338.673828], [319.779358, 8613.603516], [357.279205, 47031.824219], [460.378113, 15313.196289], [503.385498, 14243.645508], [519.428162, 82154.804688], [545.407166, 11576.925781], [546.388245, 16030.866211], [563.415955, 2973375.25], [564.425903, 14239.119141], [578.936279, 10069.74707]], "ms2_explained_intensity": 0.5873}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.414000", "EXACTMASS": "562.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H54N4O5/c1-18(7-10-26(37)38)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-20(16-19(30)17-25(27)36)35-24(28(39)40)6-4-5-15-34-29(32)33/h18-25,27,35-36H,4-17H2,1-3H3,(H,37,38)(H,39,40)(H4,32,33,34)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341784", "EXTRACTSCAN": "117", "SCANS": "117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "117", "INCHIAUX": "TZZPUDWYRSVSMZ-JSKCXYEXSA-N", "FORMULA": "C31H54N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-3900080000-99aa3fc427989aa0cc58"}, "peaks": [[50.215672, 2557.822266], [52.167789, 2658.016602], [57.769508, 2686.573486], [59.914982, 2579.381836], [60.05637, 2795.504395], [61.701889, 2333.127441], [62.49926, 2312.713867], [62.601479, 13936.154297], [63.820831, 3207.928223], [65.450729, 2292.810791], [67.054878, 3277.791748], [69.034126, 3987.240234], [69.758217, 2374.14502], [72.399803, 3131.583008], [81.07045, 4169.723145], [84.081284, 24647.181641], [85.580116, 2723.819336], [86.060593, 12639.742188], [86.096931, 6601.541504], [87.044388, 4415.118652], [89.95079, 2726.800781], [92.548813, 8778.507812], [92.555107, 8316.939453], [93.070351, 7139.93457], [95.085823, 5081.290527], [105.069839, 4948.057129], [109.101837, 4311.254395], [112.075897, 3531.319092], [114.053009, 2634.958984], [119.085678, 6707.804688], [121.101486, 7386.219727], [126.102592, 7823.760254], [127.086441, 3577.383301], [128.118225, 9234.060547], [129.102661, 5420.431641], [130.086105, 10510.157227], [133.101349, 8561.862305], [135.116821, 6998.260742], [143.381699, 3394.902344], [144.113052, 86208.804688], [147.116699, 8255.950195], [154.08609, 15499.564453], [159.11705, 6215.350098], [160.075394, 6086.38916], [161.132339, 6330.596191], [172.096039, 75275.054688], [172.108414, 13169.902344], [173.132294, 2842.901855], [174.091995, 8660.50293], [177.128387, 3014.851562], [189.121597, 4460.899902], [189.136215, 7052.149414], [201.165665, 3904.602539], [242.506561, 2771.293457], [247.170197, 6500.375977], [249.036133, 3197.614258], [347.095459, 3737.571533], [357.27832, 6669.074219], [485.37265, 3756.14624], [500.333832, 8623.094727], [504.103333, 3282.216797], [545.408752, 4372.888184], [563.413818, 303889.53125]], "ms2_explained_intensity": 0.5394}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.347000", "EXACTMASS": "505.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO6/c1-16(4-7-25(33)34)20-5-6-21-26-22(9-11-29(20,21)3)28(2)10-8-18(12-17(28)13-24(26)32)30-15-19(31)14-23(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341785", "EXTRACTSCAN": "118", "SCANS": "118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "118", "FORMULA": "C29H47NO6", "INCHIAUX": "JQJOQHRUIAWJBL-RVYAWSIVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a5i-3920240000-a2c816b7bdd2c753e8db"}, "peaks": [[50.567581, 2708.344238], [53.32127, 2548.912109], [54.25721, 3535.010986], [54.25943, 14630.328125], [55.055061, 5090.508301], [56.25766, 4038.603516], [56.260639, 33995.152344], [63.799568, 2948.937744], [67.055038, 16482.3125], [67.058006, 2684.932861], [68.050194, 17819.263672], [69.070427, 4944.148926], [78.097351, 2681.766846], [79.054733, 9198.234375], [81.070396, 38429.992188], [83.086067, 16524.574219], [85.065063, 4649.864258], [85.819443, 2792.832764], [86.055321, 6373.951172], [86.060547, 116308.492188], [88.475616, 2897.762939], [91.054718, 7426.136719], [92.55085, 21686.492188], [93.070297, 29628.386719], [95.080307, 4143.075195], [95.085892, 43190.972656], [96.758812, 2793.081543], [99.044289, 5391.966309], [101.060181, 7411.091797], [105.069939, 42849.640625], [107.085716, 51875.851562], [109.065758, 3310.493164], [109.101372, 45334.199219], [114.055496, 5457.162598], [116.997627, 2681.539551], [117.06942, 4741.066895], [119.08548, 44698.109375], [120.782402, 2670.401367], [121.10125, 41098.082031], [123.116997, 8937.887695], [124.617241, 2976.813477], [130.049988, 4446.333984], [131.085251, 9385.979492], [132.065384, 394442.34375], [133.100983, 55265.824219], [135.08078, 3890.992676], [135.116577, 52847.984375], [144.080032, 5626.535156], [145.100906, 20002.75], [147.116638, 54138.4375], [149.095978, 5570.853027], [149.132263, 42966.835938], [151.110733, 3309.068604], [153.090851, 6434.568359], [157.101044, 10292.87793], [159.11676, 17143.539062], [161.119324, 2838.522949], [161.13208, 42451.859375], [163.147278, 23762.167969], [167.106232, 5116.164551], [169.101105, 10742.405273], [170.080704, 6213.28418], [171.117081, 4357.835938], [173.132309, 16766.550781], [174.091644, 3181.079834], [175.111618, 8063.765625], [175.147888, 14736.515625], [177.127258, 8880.295898], [177.164032, 3112.945068], [179.104584, 3214.524658], [181.122101, 5549.923828], [183.116974, 7731.734375], [185.132751, 12328.575195], [187.148453, 15353.277344], [189.127319, 4508.789062], [189.163986, 8146.790039], [193.122253, 11657.639648], [195.138229, 11578.535156], [197.132645, 3447.987305], [199.147812, 4158.816895], [201.163055, 26098.544922], [203.143188, 5496.29541], [203.179199, 6590.324219], [207.092712, 3033.272461], [207.138199, 6462.545898], [209.153549, 3756.81958], [211.147919, 21500.376953], [213.163452, 5521.744141], [214.157272, 3130.170166], [215.178864, 35469.820312], [217.194855, 6188.151367], [221.153214, 17324.460938], [223.167755, 3761.213623], [225.164246, 7943.930176], [229.159012, 8941.609375], [229.194992, 10699.308594], [233.152664, 4261.234375], [235.169647, 11633.84668], [243.173401, 4659.147949], [243.210083, 5506.004395], [247.168335, 28412.728516], [249.184387, 9409.540039], [257.226379, 3798.105713], [261.184418, 19508.669922], [275.200409, 13544.961914], [301.213959, 3762.102295], [311.274414, 5348.602539], [321.258575, 9225.731445], [335.84668, 3657.849854], [339.269196, 4322.161621], [357.277771, 56515.335938], [372.761871, 3153.924805], [442.331848, 7531.82959], [449.562469, 3641.529541], [470.326996, 16512.056641], [488.336182, 262358.0], [506.346741, 637560.5625]], "ms2_explained_intensity": 0.7207}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.348000", "EXACTMASS": "505.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO6/c1-16(4-7-25(33)34)20-5-6-21-26-22(9-11-29(20,21)3)28(2)10-8-18(12-17(28)13-24(26)32)30-15-19(31)14-23(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341786", "EXTRACTSCAN": "119", "SCANS": "119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "119", "FORMULA": "C29H47NO6", "INCHIAUX": "JQJOQHRUIAWJBL-RVYAWSIVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a59-2920040000-647a0bc353e161699f30"}, "peaks": [[52.327351, 169801.65625], [53.237099, 188122.734375], [54.25919, 174493.703125], [55.054901, 472825.6875], [56.25769, 270554.90625], [56.260639, 2880279.25], [62.052731, 187697.9375], [67.054947, 1221278.125], [68.050171, 2588906.25], [69.070541, 351679.53125], [79.05468, 626733.6875], [80.168381, 222737.890625], [81.070442, 2691565.5], [83.086082, 1137884.125], [85.065178, 488194.5], [86.060577, 15006807.0], [91.054588, 761350.9375], [92.549782, 1079512.125], [93.070328, 2135306.5], [95.049179, 214230.765625], [95.08033, 297110.15625], [95.085983, 3771200.75], [99.044113, 435195.90625], [101.059998, 598076.8125], [105.070221, 2437223.0], [107.085762, 4097788.25], [109.094398, 261304.4375], [109.101486, 4034433.0], [114.055344, 744157.125], [117.070427, 256526.734375], [118.469879, 201810.21875], [119.078423, 123001.328125], [119.085602, 4561858.5], [121.101242, 3815310.25], [123.080627, 539289.0], [123.116898, 772851.3125], [127.075439, 329905.03125], [131.08548, 1240435.375], [132.06543, 45341496.0], [133.101105, 4327111.0], [135.0802, 342537.71875], [135.116653, 3864756.5], [137.096542, 350234.46875], [139.075165, 198131.03125], [143.085281, 420947.25], [145.100861, 1832674.125], [147.080246, 217918.625], [147.116684, 5367361.0], [149.096985, 249297.6875], [149.13237, 3585604.75], [153.091614, 400562.8125], [155.085678, 263086.1875], [157.100662, 620565.75], [159.116653, 2379493.0], [161.132126, 4195960.0], [163.111526, 373484.75], [163.147873, 2402112.0], [167.106613, 522296.75], [169.100662, 781652.5625], [170.080093, 214683.828125], [171.116714, 392579.5625], [173.132156, 1581838.125], [175.111649, 557516.25], [175.147812, 2049761.625], [177.127151, 638773.25], [177.163651, 560627.3125], [179.106873, 316960.40625], [181.122116, 890326.625], [183.116653, 613971.3125], [185.132156, 933791.1875], [187.14798, 1684216.375], [189.12645, 301284.3125], [189.163513, 1310299.875], [193.12233, 1705719.75], [195.13768, 687581.25], [196.124146, 365699.9375], [197.132492, 380060.25], [199.1483, 623945.8125], [201.163437, 2536381.75], [203.14325, 783193.8125], [203.179352, 840046.9375], [205.158524, 273987.1875], [207.13826, 1056848.75], [209.152969, 308146.4375], [211.147888, 1972331.0], [213.164429, 250976.625], [215.1436, 352410.125], [215.179001, 2974374.75], [217.158508, 247921.46875], [217.194916, 888774.3125], [221.153412, 1466934.25], [223.168137, 277356.0], [225.162994, 1163341.375], [229.158356, 853225.375], [229.195297, 767226.625], [235.148148, 284682.75], [235.16716, 1061155.625], [239.180893, 437157.78125], [243.173889, 633118.625], [243.210281, 641231.1875], [247.16925, 2698286.25], [249.184494, 682601.5625], [257.189331, 237993.546875], [257.226776, 460564.5625], [261.184479, 2676112.5], [275.199158, 1302710.5], [289.217499, 213766.625], [301.124023, 223549.359375], [308.235413, 206585.109375], [311.271912, 1004649.4375], [321.257507, 1273060.875], [339.267303, 1024452.5], [357.278107, 8906979.0], [399.509277, 256156.4375], [426.768158, 227185.671875], [488.334564, 1962900.875], [501.571564, 250702.34375], [506.347046, 54210460.0]], "ms2_explained_intensity": 0.7421}, {"metadata": {"COMPOUND_NAME": "L-DOPA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "572.357000", "EXACTMASS": "571.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO7/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-26(35)27(36)15-19/h5,8,15,18,20-25,28,30,34-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25?,28-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341787", "EXTRACTSCAN": "120", "SCANS": "120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "120", "FORMULA": "C33H49NO7", "INCHIAUX": "JDDXFHITFIHDLW-LHHIVKMWSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0fdk-1910010000-84db7ae10f7b6aee5ad1"}, "peaks": [[55.05497, 48333.402344], [57.656979, 16391.21875], [60.40942, 14301.541992], [63.595119, 107303.382812], [67.054993, 105757.890625], [67.966667, 13767.621094], [69.070442, 26014.046875], [79.05484, 77263.0625], [81.070503, 228868.609375], [83.085922, 90281.460938], [85.06517, 43789.484375], [91.054764, 83374.242188], [92.552948, 131648.328125], [93.070251, 181011.46875], [94.411041, 17859.507812], [95.085953, 288731.03125], [99.037483, 16163.205078], [99.044296, 30151.630859], [101.059761, 29575.337891], [105.070091, 239794.828125], [105.876984, 21224.619141], [106.6464, 17546.457031], [107.049454, 90960.117188], [107.085777, 270653.03125], [109.101517, 360731.46875], [111.037956, 15592.071289], [111.044189, 105314.414062], [117.069878, 16433.669922], [119.085632, 301738.5625], [121.101242, 320765.53125], [123.080727, 29865.935547], [123.116798, 65298.398438], [127.074913, 28888.230469], [131.085358, 87915.828125], [133.101105, 313486.09375], [134.060043, 23095.75], [135.044022, 427536.6875], [135.0802, 20749.841797], [135.116669, 316547.8125], [137.059937, 27013.546875], [137.095322, 23723.107422], [137.132202, 21618.867188], [139.038742, 658643.9375], [143.085342, 39493.371094], [145.101074, 184814.375], [147.080048, 18232.271484], [147.116608, 413116.6875], [149.096207, 37269.214844], [149.13237, 268607.46875], [152.070404, 1472311.5], [153.091293, 37800.925781], [157.100693, 31337.589844], [159.116913, 152981.4375], [161.095947, 23521.021484], [161.132248, 335377.0625], [163.038635, 165728.703125], [163.112549, 29329.732422], [163.14801, 145189.984375], [167.106476, 43600.589844], [169.100998, 65770.320312], [171.116989, 43872.199219], [173.132568, 104653.71875], [175.111786, 46642.699219], [175.147873, 172441.4375], [177.126175, 41204.917969], [177.163544, 42696.558594], [179.105988, 32797.371094], [181.049225, 1053514.25], [181.122345, 74394.46875], [183.116364, 48146.34375], [185.133026, 49996.269531], [187.148117, 108447.257812], [189.164032, 64142.253906], [193.121643, 102518.617188], [195.137009, 83202.929688], [196.125046, 26515.037109], [197.13269, 30600.302734], [198.061081, 40276.542969], [198.07579, 2314712.0], [199.14888, 45138.332031], [201.163666, 228855.09375], [203.179443, 46797.335938], [207.137466, 92589.828125], [209.15213, 35349.195312], [211.147446, 148740.734375], [215.143265, 22609.923828], [215.179321, 222342.46875], [217.194168, 47877.5], [221.153488, 121307.554688], [223.169052, 29449.308594], [225.16394, 73932.023438], [229.158569, 63178.582031], [229.194794, 74354.304688], [231.175903, 24506.210938], [233.153336, 40963.269531], [235.16951, 81890.0625], [239.18013, 26570.0], [241.197159, 24062.310547], [243.174271, 41386.425781], [243.210709, 64445.332031], [247.169418, 181296.8125], [249.183823, 47758.125], [257.227264, 18455.398438], [261.184204, 197591.921875], [263.201172, 20698.978516], [273.378296, 18764.638672], [275.200195, 119653.664062], [287.205475, 19328.84375], [311.273468, 70777.859375], [321.257111, 86760.140625], [339.267487, 89813.5], [357.278107, 725941.5], [363.740234, 18643.755859], [554.348267, 74310.695312], [572.357178, 1961098.0]], "ms2_explained_intensity": 0.8626}, {"metadata": {"COMPOUND_NAME": "L-DOPA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "572.359000", "EXACTMASS": "571.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO7/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-26(35)27(36)15-19/h5,8,15,18,20-25,28,30,34-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25?,28-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341788", "EXTRACTSCAN": "121", "SCANS": "121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "121", "FORMULA": "C33H49NO7", "INCHIAUX": "JDDXFHITFIHDLW-LHHIVKMWSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0fdk-1910020000-38131fb89dadd2354013"}, "peaks": [[53.039619, 4085.202637], [55.05505, 29979.876953], [58.196541, 3566.140625], [61.593929, 33764.25], [63.591492, 7693.864746], [63.595089, 81261.664062], [63.631802, 4586.35791], [65.039162, 8050.291016], [65.651093, 3877.056641], [67.054993, 76957.117188], [67.207863, 3726.607666], [69.070663, 27899.066406], [72.561867, 4779.180176], [74.538528, 4283.446777], [79.054817, 62517.667969], [81.07045, 217310.234375], [83.04969, 6872.543457], [83.086082, 69934.296875], [85.065376, 29428.222656], [86.354202, 3903.734863], [91.054512, 65348.695312], [92.552132, 32010.292969], [93.064323, 8566.192383], [93.07029, 176136.75], [95.04966, 6404.881348], [95.085907, 276765.34375], [95.090927, 3013.38623], [95.092308, 7501.901855], [97.064888, 10548.535156], [97.101227, 11214.360352], [99.044289, 34100.339844], [101.059853, 40928.480469], [105.063004, 9583.642578], [105.070137, 203873.484375], [106.065033, 5112.421387], [107.04937, 38607.734375], [107.085716, 283656.21875], [107.09333, 6956.905273], [109.064789, 20199.685547], [109.101357, 235487.75], [109.109009, 9883.634766], [111.044228, 59107.070312], [115.075867, 5221.000488], [117.070229, 25579.146484], [119.04921, 10515.774414], [119.085571, 270835.96875], [119.094353, 6536.380371], [121.101212, 235089.359375], [121.110298, 6645.04248], [123.080559, 25049.775391], [123.116791, 54476.804688], [123.891869, 5252.123535], [125.059753, 5802.672363], [125.095657, 5415.955078], [127.074997, 25100.236328], [129.069916, 11862.395508], [131.085297, 76127.234375], [133.101074, 268450.46875], [134.059662, 13234.667969], [135.033112, 6026.858398], [135.043854, 226635.3125], [135.054459, 5653.953613], [135.080002, 24036.607422], [135.106201, 6836.053223], [135.116638, 276807.34375], [137.059479, 12785.18457], [137.095825, 17351.492188], [137.132202, 11425.764648], [139.038742, 367977.71875], [139.049728, 11250.945312], [139.0746, 8476.160156], [141.090775, 8978.578125], [143.085266, 31930.173828], [144.093018, 5634.04248], [145.089325, 5001.953613], [145.100922, 146569.59375], [146.110092, 5150.853516], [147.080185, 10817.705078], [147.116577, 334230.25], [149.096252, 35897.769531], [149.123123, 6134.372559], [149.132294, 230735.8125], [151.111954, 5430.945312], [152.070374, 925202.25], [153.090805, 33526.992188], [155.085312, 22169.507812], [157.100891, 37407.609375], [159.116592, 150679.796875], [160.124573, 6976.289062], [161.095612, 23000.632812], [161.132202, 237609.203125], [163.038651, 88383.203125], [163.111557, 25605.263672], [163.147827, 124113.734375], [165.091064, 14684.438477], [165.127075, 7263.888672], [167.10614, 33799.65625], [169.101151, 44386.585938], [170.107941, 5505.614258], [171.116272, 37825.707031], [173.0961, 6835.572754], [173.132217, 93562.828125], [173.15564, 5528.153809], [174.140991, 5430.762207], [175.11142, 31375.648438], [175.147903, 127317.75], [177.127075, 44601.644531], [177.163177, 33726.261719], [179.106369, 12185.508789], [181.049179, 675447.625], [181.101608, 4171.689453], [181.107727, 5112.177734], [181.121765, 41751.636719], [182.109756, 4970.513184], [183.116592, 48035.589844], [185.132065, 59235.5], [187.112015, 12441.335938], [187.147873, 99961.4375], [189.127167, 23741.431641], [189.163559, 63019.546875], [191.106049, 9416.204102], [191.141861, 10783.137695], [193.122055, 62237.082031], [195.11937, 9824.770508], [195.137634, 67104.9375], [196.124573, 16619.384766], [197.132568, 27704.681641], [198.061798, 26947.167969], [198.075775, 1333692.75], [199.148041, 29686.964844], [201.126556, 5564.51709], [201.163284, 139415.421875], [203.142853, 28378.548828], [203.179276, 47007.035156], [205.122665, 6671.97998], [205.15831, 7258.753906], [207.137405, 45491.378906], [209.133606, 8559.782227], [209.153427, 21758.785156], [210.140228, 9643.741211], [211.147751, 106346.335938], [213.163391, 20272.626953], [215.143188, 13517.950195], [215.179031, 168331.0625], [217.158722, 13073.912109], [217.194565, 43808.199219], [219.13797, 9973.851562], [221.153107, 109831.625], [223.148499, 6358.408203], [223.168793, 11731.035156], [225.163361, 50638.042969], [227.179321, 10350.279297], [229.158401, 45338.304688], [229.194168, 51537.429688], [231.174194, 5894.161621], [233.153183, 20596.033203], [235.168457, 43066.300781], [237.162918, 5894.533203], [239.178406, 21555.134766], [241.194641, 6073.375977], [243.174088, 21706.179688], [243.210114, 40387.53125], [245.19165, 5806.728027], [247.169006, 137637.640625], [247.193344, 9421.990234], [249.184814, 33185.089844], [251.181625, 5567.791016], [255.210983, 10531.058594], [257.189667, 15701.84082], [257.226532, 15003.710938], [261.184418, 95850.523438], [263.20108, 13166.772461], [265.19516, 12211.928711], [273.183685, 5619.102051], [275.200348, 79270.796875], [289.215454, 10933.223633], [297.221222, 9623.379883], [301.215759, 17100.285156], [311.239624, 6234.262207], [311.271515, 22352.234375], [315.228241, 6810.661621], [321.257355, 53561.765625], [339.267944, 35845.625], [350.897827, 5164.094238], [357.278076, 392848.53125], [357.325134, 5949.779297], [374.30481, 5696.870117], [508.341095, 38428.078125], [526.350769, 20337.386719], [536.33905, 13113.695312], [554.346802, 613859.1875], [555.357239, 6878.808594], [572.175049, 10113.791016], [572.357056, 1489059.875], [573.363281, 14157.870117], [574.557861, 5202.288086]], "ms2_explained_intensity": 0.8621}, {"metadata": {"COMPOUND_NAME": "L-DOPA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "594.339000", "EXACTMASS": "571.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO7/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-26(35)27(36)15-19/h5,8,15,18,20-25,28,30,34-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25?,28-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341789", "EXTRACTSCAN": "122", "SCANS": "122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "122", "FORMULA": "C33H49NO7", "INCHIAUX": "JDDXFHITFIHDLW-LHHIVKMWSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0006-2621090000-30b80fa0704affc22d43"}, "peaks": [[51.801281, 2324.734619], [52.830391, 2373.395996], [54.259972, 2372.862793], [64.594551, 2739.240479], [66.034416, 5916.186035], [66.037621, 11056.319336], [67.054787, 3357.312988], [73.755203, 2624.856934], [74.060547, 8454.931641], [74.641403, 2646.655518], [81.070343, 6023.312988], [92.55043, 13261.606445], [93.070587, 7251.937988], [95.085838, 10715.663086], [102.05542, 31300.162109], [105.070137, 9375.039062], [107.085762, 10945.641602], [109.101639, 15457.092773], [109.769302, 2726.255127], [119.085487, 10055.600586], [120.065643, 18843.796875], [121.101303, 6488.716309], [131.085449, 5571.527344], [133.100876, 7907.239258], [135.116898, 10430.893555], [145.101532, 3942.649902], [147.116699, 10715.111328], [149.132736, 7182.038574], [159.116409, 7379.942871], [160.077621, 2992.388184], [161.132172, 12317.030273], [163.147812, 6490.121582], [171.912567, 3883.776611], [174.091873, 6398.81543], [175.148361, 5385.927734], [181.122009, 3553.982178], [189.165054, 4777.809082], [195.137375, 4491.943848], [201.16333, 3084.89209], [220.05867, 12139.118164], [220.081436, 58670.886719], [243.209045, 3746.064453], [247.168793, 7145.65918], [261.184601, 5494.975098], [357.280029, 24378.029297], [381.956787, 3723.932617], [385.474915, 4269.103516], [397.272095, 6801.390137], [414.298248, 21364.554688], [495.195129, 3612.523682], [576.354675, 6635.682617], [594.340637, 277858.8125]], "ms2_explained_intensity": 0.5313}, {"metadata": {"COMPOUND_NAME": "Leucine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.384000", "EXACTMASS": "505.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-20-10-12-29(4)19(15-20)16-25(32)27-22-8-7-21(18(3)6-9-26(33)34)30(22,5)13-11-23(27)29/h17-25,27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341790", "EXTRACTSCAN": "123", "SCANS": "123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "123", "FORMULA": "C30H51NO5", "INCHIAUX": "IYGOMAQUSBVFQP-KIQQKNDJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-3921020000-494c29004d19be681cde"}, "peaks": [[50.318321, 3083.062988], [53.039299, 2975.614014], [53.656288, 2870.60498], [54.26358, 4269.27002], [55.055111, 22373.416016], [56.261799, 5052.376953], [56.264721, 45621.464844], [57.419239, 2948.700195], [67.054962, 53028.414062], [67.750931, 2994.512451], [69.070557, 15732.699219], [79.054878, 28042.386719], [81.070457, 129620.007812], [81.074303, 2294.035889], [81.075409, 4265.254395], [83.049667, 7482.17041], [83.086098, 43939.894531], [85.06543, 16671.505859], [86.060623, 6193.070801], [86.096962, 520352.4375], [86.101089, 6769.513184], [91.054626, 33927.191406], [92.548553, 13923.697266], [92.555061, 11227.326172], [93.064537, 3958.58252], [93.070381, 95208.632812], [95.049362, 4738.230469], [95.085953, 161519.234375], [95.092163, 5157.412109], [97.101288, 8851.643555], [99.04425, 20845.626953], [101.060028, 27348.796875], [105.070183, 112366.40625], [107.085777, 160183.640625], [109.064957, 10846.551758], [109.101433, 176296.609375], [111.080727, 4599.672852], [115.07518, 6489.290039], [117.070282, 5593.668457], [119.076736, 4415.257324], [119.085617, 156647.46875], [121.065231, 5552.534668], [121.101303, 146893.671875], [121.110191, 5161.806152], [123.080704, 16449.572266], [123.11689, 31408.320312], [127.075256, 16146.478516], [129.069687, 5270.908691], [131.085785, 40477.296875], [131.095306, 5421.603027], [132.065567, 23656.738281], [132.101807, 744770.6875], [133.101013, 153821.375], [135.080292, 8205.391602], [135.116669, 159853.4375], [137.096222, 9507.612305], [137.132675, 11559.493164], [139.074875, 4339.078125], [141.090302, 7803.379883], [143.085129, 14434.800781], [145.100937, 89291.070312], [147.080124, 5616.593262], [147.10762, 2819.688965], [147.116638, 221586.09375], [149.096039, 22749.330078], [149.132355, 137392.34375], [151.111679, 7026.874023], [153.090973, 18921.998047], [155.085281, 11111.166992], [156.093079, 4812.797852], [157.101349, 21695.333984], [159.116531, 89465.789062], [161.095673, 6537.394531], [161.132278, 153692.21875], [163.11145, 19110.289062], [163.147827, 79425.820312], [165.09079, 9000.045898], [165.718246, 3590.049072], [167.106674, 19339.541016], [169.100723, 29432.666016], [171.116333, 24705.259766], [173.096283, 7989.170898], [173.132095, 42205.832031], [174.140793, 4389.897461], [175.111649, 25247.810547], [175.147858, 89405.304688], [177.091278, 6787.191895], [177.127197, 29812.59375], [177.163071, 21389.300781], [179.10643, 13939.458008], [181.122086, 30141.390625], [182.108231, 4944.129883], [183.116547, 26292.335938], [185.132599, 27453.880859], [187.113342, 8235.305664], [187.147964, 66557.632812], [189.127716, 13820.31543], [189.163635, 39511.359375], [191.106766, 8210.375977], [191.14299, 8992.041992], [193.12207, 47645.363281], [195.137741, 44822.601562], [196.124786, 10506.0], [197.13298, 12483.367188], [199.147751, 19211.648438], [201.126602, 7985.949707], [201.163422, 92461.351562], [203.143051, 24605.84375], [203.178619, 29708.445312], [205.122635, 9062.605469], [205.159012, 4889.837402], [207.137695, 39419.707031], [209.133911, 6385.88623], [209.153595, 9421.185547], [210.140991, 7071.850586], [211.147614, 67034.179688], [213.163651, 12131.770508], [215.143463, 9932.893555], [215.179169, 114963.132812], [217.158661, 6623.211914], [217.194473, 30810.785156], [221.153107, 60206.324219], [223.169464, 14235.750977], [225.163055, 41855.550781], [227.178818, 7734.472656], [229.158722, 32459.806641], [229.194397, 35539.570312], [231.174911, 7490.058105], [233.153687, 14868.674805], [235.168884, 34823.265625], [239.17952, 15214.464844], [241.194534, 6672.858887], [243.173706, 24227.546875], [243.210144, 22765.347656], [247.168762, 110227.96875], [249.185059, 27794.644531], [255.210495, 8832.585938], [256.221527, 4407.633789], [257.189728, 7759.083008], [257.226227, 12618.27832], [261.184509, 106931.953125], [263.200226, 6137.37207], [265.194916, 7249.308594], [275.199799, 50789.359375], [289.216003, 8268.419922], [301.215546, 10943.489258], [311.272552, 40571.761719], [321.256592, 43593.167969], [339.2677, 45470.660156], [357.278229, 418917.875], [410.440399, 3677.49707], [410.588226, 4180.475098], [460.374023, 4108.683594], [488.377563, 49630.015625], [506.384064, 862706.3125]], "ms2_explained_intensity": 0.8569}, {"metadata": {"COMPOUND_NAME": "Leucine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.384000", "EXACTMASS": "505.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-20-10-12-29(4)19(15-20)16-25(32)27-22-8-7-21(18(3)6-9-26(33)34)30(22,5)13-11-23(27)29/h17-25,27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341791", "EXTRACTSCAN": "124", "SCANS": "124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "124", "FORMULA": "C30H51NO5", "INCHIAUX": "IYGOMAQUSBVFQP-KIQQKNDJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4r-3921210000-74afe3f984877371bed2"}, "peaks": [[53.79343, 2242.516846], [54.25383, 4587.772461], [54.263439, 6538.681641], [55.05508, 2922.322266], [56.26469, 9908.806641], [60.34927, 2338.244141], [63.654591, 2374.848389], [67.054787, 11735.710938], [68.265968, 3238.444824], [68.965347, 2363.149902], [69.070602, 3842.634766], [74.194992, 2802.10498], [79.054733, 6281.611328], [79.699921, 2657.762695], [81.070457, 33429.320312], [83.085983, 10647.606445], [85.065109, 3313.444092], [86.091713, 4901.253906], [86.096977, 95550.046875], [91.054771, 8644.297852], [92.472923, 2932.1875], [92.54837, 4828.154785], [92.55439, 8465.185547], [93.070419, 28412.474609], [95.085953, 42052.605469], [99.044487, 5729.745605], [101.060402, 3818.143311], [104.130707, 2631.325195], [105.070183, 70459.507812], [106.588768, 2598.570801], [107.085678, 43732.550781], [109.101418, 40771.347656], [119.085564, 42671.613281], [121.101242, 37541.152344], [123.080406, 4424.936523], [123.116814, 6693.791992], [127.074806, 3205.437744], [131.085663, 9410.014648], [132.065567, 3547.642578], [132.101822, 142905.25], [133.101212, 40900.160156], [135.116608, 34876.640625], [137.132278, 4560.658203], [143.085907, 4302.013184], [145.020676, 3292.230713], [145.101227, 15686.4375], [147.11676, 54846.914062], [149.096008, 5592.782715], [149.132278, 34357.0625], [157.101242, 3820.161621], [159.116592, 22902.496094], [161.132339, 37429.160156], [163.111938, 5265.419922], [163.147507, 17406.269531], [167.107208, 5847.365723], [168.448257, 2898.238525], [169.101074, 6299.15625], [171.115601, 5624.050293], [173.13208, 15326.933594], [175.111862, 5966.309082], [175.148666, 16555.587891], [177.126862, 5038.943848], [177.163635, 4157.85498], [181.121552, 5320.79541], [183.116638, 5317.776855], [185.132812, 7378.344727], [187.147049, 17301.595703], [189.163681, 8097.901367], [193.122635, 9303.494141], [195.138199, 10138.785156], [199.148254, 5114.484375], [201.16304, 21855.873047], [203.179443, 7034.155762], [207.137695, 7764.310547], [210.126877, 15714.435547], [211.148514, 12663.353516], [213.165527, 3861.487305], [215.140305, 3032.563965], [215.179565, 27859.265625], [217.194626, 10371.453125], [221.153687, 12126.796875], [225.164978, 4225.97998], [229.158524, 7723.427734], [229.194931, 8428.619141], [233.152222, 2981.22876], [235.16983, 6394.59668], [239.179688, 3904.384277], [243.174194, 3710.776123], [243.21138, 4289.361328], [247.168777, 26364.996094], [249.186081, 5747.604004], [250.080261, 3597.941895], [253.170425, 19451.742188], [261.184418, 15629.4375], [275.200409, 15627.22168], [297.62915, 3584.956055], [311.273743, 7217.67041], [321.256561, 7241.196777], [325.360504, 3148.995117], [339.267487, 6379.208984], [357.278168, 72724.273438], [442.367981, 10233.814453], [460.378723, 4722.165039], [462.290192, 12112.90625], [488.28775, 100103.984375], [488.373474, 134931.984375], [506.384155, 173440.609375], [530.51532, 3552.170654]], "ms2_explained_intensity": 0.7934}, {"metadata": {"COMPOUND_NAME": "Leucine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "528.368000", "EXACTMASS": "505.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-20-10-12-29(4)19(15-20)16-25(32)27-22-8-7-21(18(3)6-9-26(33)34)30(22,5)13-11-23(27)29/h17-25,27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341792", "EXTRACTSCAN": "125", "SCANS": "125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "125", "INCHIAUX": "IYGOMAQUSBVFQP-KIQQKNDJSA-N", "FORMULA": "C30H51NO5", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004r-1910050000-33d7e449afa2bfb1b822"}, "peaks": [[51.220482, 11269.598633], [55.055031, 86833.023438], [56.706299, 49437.230469], [56.84201, 13245.238281], [58.704121, 77801.992188], [58.70739, 674991.375], [62.39883, 15314.389648], [65.039413, 14349.128906], [67.051514, 17412.769531], [67.054962, 230127.359375], [69.070427, 67684.1875], [75.951767, 14052.103516], [79.05484, 148062.5], [81.070473, 595838.0], [83.049431, 19313.183594], [83.086029, 236103.5], [85.065392, 89803.945312], [91.054733, 491765.625], [92.552368, 80576.734375], [93.070328, 510526.25], [95.049767, 18489.068359], [95.079559, 24198.941406], [95.08593, 764158.0], [95.090874, 10668.714844], [95.092262, 25932.744141], [97.065033, 22855.683594], [97.101433, 30776.941406], [99.044579, 109034.523438], [101.060097, 130558.789062], [101.617973, 15459.568359], [105.070137, 517627.0], [107.085777, 743308.75], [107.091003, 13456.688477], [107.093193, 20674.738281], [109.065033, 69093.945312], [109.10141, 726895.8125], [111.080833, 24043.896484], [115.433769, 17607.007812], [117.069771, 46374.929688], [119.049271, 339579.25], [119.076759, 16122.276367], [119.085587, 701042.9375], [121.065369, 14471.857422], [121.092133, 15971.388672], [121.101219, 678766.125], [123.080467, 50514.894531], [123.116966, 112457.921875], [127.075394, 66064.039062], [131.08551, 180239.578125], [133.101059, 730626.5625], [133.109222, 13067.40332], [135.080292, 61623.773438], [135.116653, 594241.3125], [137.05954, 7423751.5], [137.081024, 43674.308594], [137.095245, 52483.519531], [137.132126, 37011.511719], [139.075119, 37965.949219], [141.090729, 23566.621094], [143.084732, 97451.289062], [145.090622, 30970.449219], [145.101074, 314207.84375], [147.080063, 48677.339844], [147.107376, 20912.402344], [147.116577, 994642.3125], [149.09613, 85414.78125], [149.132339, 538022.6875], [149.144379, 26764.179688], [151.112381, 20723.341797], [152.070663, 49508.773438], [153.090271, 74624.5], [153.643845, 17115.019531], [154.086029, 1867687.125], [155.085449, 42982.964844], [155.105881, 28291.691406], [157.100922, 116298.554688], [159.08017, 22119.128906], [159.116562, 373734.71875], [161.095947, 44176.628906], [161.118698, 26649.615234], [161.132263, 643513.9375], [163.111511, 85519.257812], [163.147827, 308104.5], [165.090591, 44339.773438], [167.106323, 83755.976562], [169.100769, 133055.140625], [171.116669, 58207.394531], [173.096451, 30995.373047], [173.13237, 238104.015625], [175.111618, 91399.773438], [175.147736, 303833.0], [177.090332, 16385.298828], [177.126923, 107476.757812], [177.163376, 48076.734375], [179.106277, 44957.8125], [181.121902, 85206.046875], [183.116592, 98087.226562], [185.132446, 152273.1875], [187.111542, 47651.136719], [187.147827, 250204.109375], [189.127441, 68389.796875], [189.163849, 115478.328125], [191.10643, 30376.677734], [191.142639, 26596.373047], [191.178955, 17792.603516], [192.101685, 32743.445312], [193.122375, 189923.671875], [195.119263, 32263.355469], [195.137268, 172444.46875], [196.125046, 44079.425781], [197.132858, 77556.09375], [199.148193, 67419.671875], [201.163666, 330366.125], [203.143188, 91820.945312], [203.179764, 95851.203125], [205.123199, 19322.560547], [207.137466, 156515.546875], [209.153656, 64839.714844], [211.147552, 238239.90625], [213.163391, 42446.203125], [215.143997, 41169.757812], [215.179062, 406570.8125], [217.158905, 48623.476562], [217.194626, 86864.40625], [219.137436, 16765.34375], [221.153137, 182959.84375], [225.163361, 125159.234375], [227.180099, 42878.796875], [229.158508, 133159.21875], [229.194565, 103148.515625], [233.153458, 55046.820312], [235.168945, 93315.421875], [239.179138, 72042.023438], [243.174026, 75928.742188], [243.210266, 84193.851562], [247.1689, 358635.21875], [249.184067, 110120.328125], [255.20842, 25413.132812], [257.188965, 34932.800781], [257.226532, 31761.828125], [261.184418, 255932.125], [263.200134, 42410.894531], [265.195038, 18688.929688], [273.183105, 19588.738281], [275.199646, 167993.4375], [289.216919, 34530.460938], [297.221985, 19139.582031], [301.21524, 35982.828125], [311.27359, 58018.441406], [321.256439, 73727.296875], [331.376862, 17903.115234], [339.269531, 88957.765625], [357.277893, 614744.5625], [374.304291, 126123.90625], [386.304382, 56374.144531], [392.314484, 25439.898438], [462.414307, 20992.455078], [510.357269, 1053822.5], [528.367554, 12219416.0], [528.532654, 69165.242188], [529.375122, 22652.701172]], "ms2_explained_intensity": 0.689}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "514.319000", "EXACTMASS": "513.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341793", "EXTRACTSCAN": "126", "SCANS": "126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "126", "FORMULA": "C27H47NO6S", "INCHIAUX": "AHDQFTRXEYBQBG-IGGACKMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0007-1901400000-bb74a79afbf7d483fa90"}, "peaks": [[55.145061, 2638.444092], [58.348888, 2434.538086], [64.265999, 3315.539062], [69.598282, 2469.206787], [81.070168, 4395.539062], [89.816681, 2261.779053], [92.553383, 11247.133789], [94.510529, 2333.647217], [95.085602, 4424.589844], [101.77108, 2956.532959], [105.070213, 7858.732422], [107.085762, 4514.018555], [109.101311, 6091.645508], [110.579437, 3134.47583], [119.08532, 6082.537598], [121.101433, 3226.377197], [124.075851, 18263.566406], [133.101059, 4076.136719], [135.116135, 4064.196533], [140.026398, 4070.178467], [140.037384, 81264.28125], [145.101288, 4215.395508], [147.115723, 7412.897949], [149.132065, 5464.61377], [159.116776, 6029.149414], [161.132355, 8023.96875], [185.131104, 2860.133789], [211.148727, 3572.789795], [217.74707, 2563.080322], [221.152512, 4369.285645], [261.184845, 4232.681641], [344.469604, 2813.363525], [355.26181, 11662.969727], [357.277863, 12634.532227], [454.606659, 3342.38623], [460.28595, 8068.664551], [467.500458, 2986.294189], [473.320587, 5369.943848], [478.298767, 15967.304688], [496.307526, 54429.878906], [514.320679, 8396.102539], [522.15625, 2952.547607]], "ms2_explained_intensity": 0.6175}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "514.319000", "EXACTMASS": "513.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341794", "EXTRACTSCAN": "127", "SCANS": "127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "127", "FORMULA": "C27H47NO6S", "INCHIAUX": "AHDQFTRXEYBQBG-IGGACKMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-01r6-1910600000-d7480d780bc23cf329ce"}, "peaks": [[51.11499, 2191.929932], [51.14275, 6668.32373], [53.144081, 10029.736328], [54.58408, 2103.729736], [55.145119, 5530.040527], [58.065941, 2650.83252], [58.40337, 2529.21875], [67.054863, 7157.531738], [79.054703, 2609.674561], [81.070396, 14403.832031], [83.086029, 4179.292969], [84.758492, 3042.078857], [91.054626, 2557.969482], [92.548378, 4539.29248], [92.554741, 9164.975586], [93.07029, 15980.816406], [95.085907, 17547.560547], [96.088638, 2761.133789], [105.070229, 15433.262695], [107.085609, 17033.462891], [109.101303, 24536.285156], [116.400452, 2903.421631], [119.085617, 15306.994141], [120.082176, 3183.798828], [121.064873, 6759.836426], [121.101212, 18272.015625], [122.026848, 3323.683594], [122.06855, 3715.020996], [123.116531, 5072.508789], [124.952629, 2792.288574], [129.998932, 3191.73584], [131.085648, 5155.557129], [133.100922, 17848.115234], [135.116714, 14780.617188], [135.732239, 3022.104736], [138.082962, 4505.258301], [140.037338, 270473.34375], [140.048752, 5481.97998], [143.085419, 6571.720703], [145.101105, 9756.253906], [147.116409, 18497.160156], [149.132492, 17555.837891], [157.100815, 7903.624512], [159.116364, 11159.460938], [161.132339, 18583.089844], [163.147095, 4194.015137], [168.794327, 3215.534668], [169.100769, 9686.472656], [171.116531, 3655.397949], [173.132111, 8191.163086], [175.148071, 3046.567383], [177.162796, 3245.771973], [183.116867, 7056.536133], [185.132431, 33737.019531], [187.147766, 7657.718262], [189.162857, 3787.505127], [199.148941, 6401.236816], [201.16362, 11182.077148], [203.142487, 5771.091797], [203.178177, 4982.438965], [211.14772, 29645.042969], [213.163483, 8171.228516], [215.178909, 12706.484375], [217.217758, 3085.04248], [221.152161, 5861.412109], [225.162933, 13601.116211], [229.158249, 4729.013184], [237.091034, 2865.919678], [239.179947, 13606.518555], [247.16832, 7927.254883], [275.198853, 4139.763184], [321.256958, 25521.617188], [339.267487, 9568.285156], [357.277374, 11473.199219], [422.270477, 3747.67749], [434.26889, 3548.612793], [443.711792, 3423.370605], [450.303131, 7101.569336], [460.286835, 158494.15625], [460.340912, 2880.932129], [478.227356, 6541.499512], [478.297699, 201386.84375], [478.352173, 3440.151367], [496.307953, 88988.085938], [510.35022, 7196.990723], [514.38324, 18502.457031]], "ms2_explained_intensity": 0.7281}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "536.301000", "EXACTMASS": "513.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341795", "EXTRACTSCAN": "128", "SCANS": "128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "128", "FORMULA": "C27H47NO6S", "INCHIAUX": "AHDQFTRXEYBQBG-IGGACKMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-03dr-1911010000-65507a7b0e2465bbcdc5"}, "peaks": [[50.34544, 2438.819336], [56.050179, 6823.869629], [58.20179, 2841.653809], [59.588799, 4771.4375], [59.59491, 4479.621094], [67.054916, 6833.56543], [70.35144, 2384.738037], [74.060593, 4029.741699], [79.054688, 5572.307617], [81.070389, 15927.149414], [83.086029, 6211.67334], [85.19017, 2864.93335], [92.55368, 12003.349609], [93.070213, 10713.665039], [94.803093, 2575.328613], [95.085823, 18246.689453], [101.059532, 4205.323242], [102.055222, 74112.835938], [105.070137, 12598.771484], [105.54538, 2995.094727], [107.085907, 20203.785156], [109.101463, 21389.417969], [116.071342, 3519.099854], [118.305222, 3159.059082], [119.085609, 18395.5], [120.065361, 13949.389648], [121.064842, 3278.866699], [121.10141, 16222.413086], [123.116943, 5129.529785], [127.07486, 2852.692627], [131.085281, 4266.061035], [133.101059, 21591.445312], [135.116699, 22078.578125], [144.065659, 27002.564453], [144.079712, 3451.5354], [145.101013, 9911.791016], [145.937057, 3786.239258], [147.116592, 33731.8125], [149.095764, 4618.294434], [149.132278, 20255.132812], [159.11618, 8183.589355], [161.132278, 16336.5625], [162.019333, 88414.632812], [162.032806, 4290.891602], [162.075851, 80505.257812], [163.147919, 9000.082031], [166.677032, 2789.285889], [167.106735, 3530.581787], [167.418182, 2889.706787], [173.131989, 8963.69043], [174.091904, 4132.92334], [175.147629, 8074.968262], [177.162994, 4707.032715], [186.402512, 3522.137207], [187.14772, 6954.816406], [189.163513, 6848.001465], [190.097153, 3992.108887], [192.256866, 3461.657227], [193.122299, 6133.70459], [195.137955, 6281.864258], [199.148804, 3109.318115], [201.162857, 7827.894043], [203.178696, 4969.489746], [207.138306, 5891.530273], [211.147247, 5186.626465], [213.164688, 4333.946289], [215.179611, 16269.980469], [217.196106, 3010.05957], [221.152786, 5840.248047], [225.163589, 4988.942383], [229.158508, 3246.029297], [229.19516, 5146.071289], [235.169144, 5170.190918], [243.211105, 4688.494141], [247.16861, 13045.615234], [249.184906, 3725.856445], [261.183899, 17756.695312], [269.922424, 3075.171143], [275.198517, 5475.731445], [311.27298, 5726.955566], [321.258362, 6974.063965], [339.268036, 6936.09082], [357.277802, 51460.558594], [473.312653, 3555.929443], [518.34552, 5442.779785], [536.297607, 67219.539062], [536.358704, 62456.730469]], "ms2_explained_intensity": 0.8054}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "531.345000", "EXACTMASS": "513.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341796", "EXTRACTSCAN": "129", "SCANS": "129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "129", "FORMULA": "C27H47NO6S", "INCHIAUX": "AHDQFTRXEYBQBG-IGGACKMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0007-1910420000-a32e4ab2dd2b734090fc"}, "peaks": [[53.14426, 3296.965576], [55.00993, 2346.375732], [55.145229, 12443.75], [55.585918, 2459.852783], [57.146252, 4563.229004], [58.065769, 5563.126953], [59.0415, 2502.770996], [67.054764, 5623.704102], [69.997849, 2623.440674], [79.054718, 3371.70752], [81.070351, 14705.8125], [91.054573, 3695.281494], [92.549698, 9337.204102], [93.070107, 10496.325195], [95.085907, 17535.355469], [99.781197, 2636.528809], [101.059952, 3741.350342], [105.069946, 10669.615234], [107.085716, 15936.032227], [109.10141, 22918.294922], [119.085777, 14116.136719], [121.101128, 16436.34375], [122.027321, 4668.741211], [123.117088, 5046.574707], [131.08519, 3248.169922], [133.101089, 14670.067383], [135.116547, 17333.775391], [137.059448, 26136.587891], [138.062744, 21302.158203], [139.065262, 6840.782227], [140.037384, 284186.03125], [140.068375, 2896.284424], [144.28476, 3172.273193], [145.101074, 8092.433105], [147.116257, 19178.498047], [149.132584, 13933.576172], [154.085327, 6289.674316], [155.089722, 4387.142578], [159.116516, 8467.943359], [161.132553, 20187.103516], [163.14743, 7573.915039], [173.131973, 5784.015137], [174.090973, 4628.275879], [175.110565, 3634.918457], [175.147522, 6916.35791], [178.354904, 3226.563965], [181.122101, 4356.102051], [183.117508, 3519.456055], [185.131638, 5826.497559], [186.304153, 3423.686768], [187.14856, 7883.01709], [189.164536, 3826.43042], [193.121857, 4102.163086], [195.138565, 5837.161133], [199.148254, 3769.895264], [201.163223, 9209.719727], [211.147247, 8291.387695], [215.178833, 13291.375977], [221.153305, 9354.512695], [225.162766, 7024.55127], [229.157883, 5699.32666], [243.17244, 3667.942383], [247.168869, 10045.828125], [254.598236, 3266.519043], [261.183838, 13041.432617], [275.198761, 4594.160645], [285.997711, 3155.052979], [321.257782, 9731.209961], [339.26651, 5449.184082], [357.277039, 38297.617188], [444.204559, 4248.003418], [460.287994, 24234.265625], [478.298523, 48806.40625], [496.201752, 4355.669922], [496.308624, 244970.28125], [497.307617, 3586.621338], [514.319275, 96394.648438], [531.379822, 46735.804688], [546.513733, 3002.906982]], "ms2_explained_intensity": 0.911}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "531.346000", "EXACTMASS": "513.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341797", "EXTRACTSCAN": "130", "SCANS": "130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "130", "FORMULA": "C27H47NO6S", "INCHIAUX": "AHDQFTRXEYBQBG-IGGACKMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-01r7-1920700000-b2223d44cc8227e319f0"}, "peaks": [[51.14035, 11012.114258], [51.142879, 47567.585938], [51.4235, 4243.367188], [51.749699, 4580.193848], [53.144081, 61786.894531], [55.054989, 7415.541016], [55.145248, 61616.390625], [57.146381, 6038.3125], [58.06583, 19900.195312], [58.723869, 4347.989258], [66.375504, 5319.837891], [67.054878, 34902.832031], [69.070442, 7526.672363], [69.780617, 5350.233398], [71.587982, 4452.566406], [75.571121, 4426.421387], [79.054626, 20866.212891], [79.19342, 4363.331543], [81.070427, 76023.648438], [83.085968, 36413.3125], [85.065331, 12147.083984], [91.054626, 15413.918945], [92.548637, 15012.854492], [92.554901, 20336.138672], [93.070297, 55362.9375], [93.75679, 6388.851562], [95.085861, 105886.242188], [96.995644, 7824.780273], [97.101799, 5990.037109], [99.044327, 9451.230469], [101.059723, 14237.876953], [105.07003, 67493.609375], [107.085739, 107148.414062], [109.064713, 9119.083984], [109.101372, 100028.34375], [111.080681, 6591.325195], [114.557373, 4789.601074], [117.069618, 9395.995117], [119.077606, 8380.773438], [119.085632, 90897.5], [121.101173, 98377.015625], [122.027046, 20062.945312], [123.080421, 13244.745117], [123.11705, 25683.005859], [125.033623, 5619.374023], [125.096123, 6720.672852], [127.075279, 8019.143555], [131.085373, 28127.431641], [133.101105, 116048.453125], [135.080658, 8285.692383], [135.116623, 102837.078125], [137.131897, 5779.1875], [139.07486, 6708.720703], [140.015579, 9359.915039], [140.037338, 1812562.125], [143.085495, 43000.269531], [145.100998, 55311.070312], [147.080429, 7765.824219], [147.116562, 107071.421875], [149.095963, 24117.324219], [149.132294, 88088.539062], [150.913712, 5636.006348], [153.090851, 10907.476562], [155.085541, 11429.675781], [157.101151, 35769.507812], [159.116608, 81895.015625], [161.131927, 102601.203125], [163.112045, 11195.556641], [163.147491, 42271.476562], [165.090149, 6322.549316], [167.106689, 11461.458008], [169.10054, 50604.902344], [171.116638, 30253.199219], [173.132065, 51904.375], [175.111816, 17067.101562], [175.147537, 38114.316406], [177.127518, 24125.914062], [177.163528, 14669.521484], [178.053162, 19008.597656], [179.106995, 6121.469238], [181.122375, 8800.757812], [183.116577, 26899.505859], [185.132111, 193819.28125], [187.148087, 46981.882812], [189.128082, 17287.337891], [189.163498, 16395.337891], [191.143875, 4862.670898], [193.122543, 14709.125977], [195.137726, 28274.115234], [196.124756, 9499.485352], [197.132126, 28148.867188], [199.147903, 49617.878906], [201.163406, 46032.699219], [203.142715, 20807.736328], [203.179352, 15285.894531], [207.137894, 7939.716797], [210.140533, 6277.007324], [211.147736, 189564.25], [213.16301, 50912.109375], [215.143387, 11839.144531], [215.178848, 68073.625], [217.1586, 10115.816406], [217.195007, 11593.011719], [221.153778, 41825.609375], [225.163376, 74922.4375], [227.178986, 11986.143555], [229.158493, 42245.761719], [229.195084, 23181.755859], [231.174103, 9141.775391], [233.152496, 8375.106445], [235.168411, 15141.048828], [239.179123, 70493.960938], [243.174438, 17285.410156], [243.211334, 8768.070312], [247.168777, 56718.5625], [249.184189, 6410.294922], [253.194794, 12772.149414], [257.18988, 8608.203125], [261.184814, 32776.660156], [265.195099, 24993.701172], [275.199707, 28388.152344], [279.210236, 11990.634766], [295.239166, 7531.621094], [297.221771, 8559.048828], [311.274475, 10450.054688], [321.256989, 178249.4375], [321.294952, 7347.919922], [339.200378, 5298.96875], [339.268616, 45810.546875], [357.277649, 74739.5625], [394.240143, 14182.628906], [422.271942, 14858.118164], [434.273712, 16918.269531], [436.287842, 9656.916992], [450.303619, 28858.570312], [460.286896, 900595.6875], [478.297638, 1200975.625], [496.308228, 1168997.5], [514.241333, 7541.090332], [514.318848, 140303.578125]], "ms2_explained_intensity": 0.9646}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.356000", "EXACTMASS": "535.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H49NO7/c1-16(6-9-25(34)35)21-7-8-22-26-23(11-13-30(21,22)5)29(4)12-10-20(14-19(29)15-24(26)33)31-27(28(36)37)17(2)38-18(3)32/h16-17,19-24,26-27,31,33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17-,19+,20?,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341798", "EXTRACTSCAN": "131", "SCANS": "131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "131", "FORMULA": "C30H49NO7", "INCHIAUX": "SLUOEJHPUQACDL-YYJJJKLWSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03dr-1911010000-9a2bbcd57674afa7297a"}, "peaks": [[55.055012, 30594.359375], [56.05035, 146312.5], [58.938251, 10975.779297], [59.58889, 61849.757812], [59.595139, 62260.09375], [67.055023, 100968.601562], [68.445824, 11288.904297], [69.070473, 43514.710938], [72.686974, 12074.667969], [74.060509, 56543.554688], [79.054649, 67368.28125], [81.070396, 239140.78125], [83.049271, 13869.698242], [83.08596, 74555.09375], [84.044678, 38229.289062], [85.065086, 27750.632812], [86.358322, 12529.821289], [91.054626, 56642.46875], [92.046661, 11378.623047], [92.549362, 68981.367188], [92.555557, 24586.810547], [93.070251, 135392.265625], [95.080391, 20920.75], [95.085953, 292405.5], [98.060211, 16109.899414], [99.044327, 35244.324219], [101.059853, 46351.109375], [102.055237, 1044111.9375], [102.060471, 15416.803711], [102.062317, 14382.988281], [105.070084, 199254.84375], [107.085678, 321722.9375], [109.065208, 28824.208984], [109.094223, 26773.880859], [109.101334, 318562.375], [116.07074, 30927.539062], [118.065353, 17920.816406], [119.085564, 254687.75], [120.065529, 223279.375], [121.093201, 20607.900391], [121.101173, 260742.328125], [123.0802, 34155.773438], [123.117126, 41566.664062], [127.075478, 16551.029297], [130.187683, 12815.668945], [131.085281, 88560.765625], [133.101105, 297146.53125], [135.080429, 21505.238281], [135.116562, 288663.09375], [137.095932, 21719.251953], [137.13208, 17859.689453], [141.09024, 16311.457031], [143.08548, 32130.292969], [144.065353, 440658.5], [145.101089, 165330.546875], [147.116547, 434505.875], [149.095688, 34564.191406], [149.132309, 264122.5625], [153.090408, 38729.15625], [155.08519, 19912.154297], [157.100983, 28869.933594], [159.116577, 145903.765625], [161.132156, 326980.75], [162.019257, 896748.625], [162.03302, 32668.621094], [162.075745, 1290339.5], [163.111252, 50304.636719], [163.14772, 149849.78125], [165.091736, 20126.951172], [167.106491, 49888.519531], [169.100769, 50617.140625], [171.116318, 26525.15625], [173.132111, 91611.0625], [175.111282, 57333.363281], [175.147736, 124237.484375], [177.126862, 42187.5], [177.163681, 41842.417969], [179.105896, 20700.777344], [181.122299, 45141.574219], [183.116791, 45156.917969], [185.132263, 56520.601562], [187.112259, 25258.408203], [187.147919, 131190.4375], [189.127014, 28401.574219], [189.163376, 78368.109375], [191.105957, 17776.371094], [191.142822, 20015.796875], [193.121979, 102219.835938], [195.119385, 17549.076172], [195.137711, 78371.828125], [196.124084, 30307.445312], [197.131851, 28596.671875], [199.148178, 32296.134766], [201.163422, 181497.5], [203.143143, 35592.203125], [203.179764, 62940.265625], [207.137787, 82508.03125], [209.152634, 29135.347656], [211.147568, 136657.984375], [213.163635, 34763.464844], [215.179016, 205316.265625], [217.15773, 23117.361328], [217.194672, 41544.167969], [221.152985, 134488.15625], [223.169388, 24555.755859], [225.163177, 77502.96875], [227.179031, 15696.107422], [229.15715, 76315.257812], [229.195114, 57736.265625], [233.152435, 32646.191406], [235.168442, 80530.734375], [239.178055, 17785.992188], [243.173981, 48797.707031], [243.209335, 65147.859375], [247.168365, 196266.609375], [249.184875, 37885.242188], [257.189728, 33734.164062], [257.224976, 26722.035156], [261.184479, 191870.59375], [275.199951, 111148.90625], [311.271606, 76262.023438], [321.257019, 92703.53125], [339.267975, 113174.234375], [357.277985, 898465.25], [362.586121, 13684.710938], [458.323212, 24502.863281], [460.485352, 13652.867188], [476.335083, 58710.246094], [518.34906, 86971.75], [536.296936, 808678.5], [536.357849, 1004764.25], [559.958984, 16283.598633]], "ms2_explained_intensity": 0.8443}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.359000", "EXACTMASS": "535.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H49NO7/c1-16(6-9-25(34)35)21-7-8-22-26-23(11-13-30(21,22)5)29(4)12-10-20(14-19(29)15-24(26)33)31-27(28(36)37)17(2)38-18(3)32/h16-17,19-24,26-27,31,33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17-,19+,20?,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341799", "EXTRACTSCAN": "132", "SCANS": "132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "132", "FORMULA": "C30H49NO7", "INCHIAUX": "SLUOEJHPUQACDL-YYJJJKLWSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000f-1901120000-2a205134ed0296241dad"}, "peaks": [[55.054951, 33000.089844], [59.595711, 18912.027344], [59.598999, 161998.46875], [67.054993, 60312.878906], [67.848701, 6554.574707], [68.058197, 7316.772949], [69.070396, 15564.460938], [70.065819, 87883.226562], [71.069031, 12418.501953], [77.039436, 7443.567871], [79.054703, 34706.828125], [81.070511, 125512.609375], [82.073647, 23789.433594], [83.049637, 13589.450195], [83.086189, 39748.949219], [84.089111, 15613.246094], [85.065117, 12962.602539], [91.054398, 29244.439453], [92.057907, 11208.950195], [92.552422, 56867.722656], [93.070488, 106851.484375], [94.073517, 21053.833984], [95.085922, 141910.953125], [96.089149, 33408.367188], [99.044197, 23435.037109], [101.059837, 23132.507812], [102.055099, 17199.150391], [105.070168, 95791.0625], [106.073227, 25517.335938], [107.078987, 12663.05957], [107.085747, 149792.640625], [108.088966, 40645.871094], [109.064911, 14345.263672], [109.101357, 141446.75], [110.097023, 10329.694336], [110.104347, 38209.210938], [115.054573, 21301.046875], [117.069794, 75220.960938], [118.065048, 51028.304688], [118.073486, 34278.738281], [119.068764, 15915.06543], [119.085564, 140542.28125], [120.088783, 43899.335938], [121.101334, 123015.078125], [122.104233, 38709.691406], [123.080589, 10901.294922], [123.116814, 24389.082031], [127.075607, 15015.339844], [131.085556, 47599.550781], [131.093872, 7417.291992], [132.080353, 55472.375], [132.088776, 12616.060547], [133.084015, 24924.904297], [133.100983, 145594.3125], [134.104523, 47486.0625], [135.080139, 15706.024414], [135.116745, 133396.484375], [136.120132, 46759.351562], [143.072952, 40731.421875], [143.085434, 21611.738281], [144.080627, 4059276.75], [144.10405, 28440.511719], [145.084091, 1558242.0], [145.100128, 83775.054688], [146.104568, 44472.289062], [147.116577, 230759.265625], [148.119812, 77757.515625], [149.095795, 26154.988281], [149.132309, 87335.273438], [150.135849, 41619.378906], [153.09053, 12489.774414], [156.063751, 9771.083984], [157.10083, 31861.792969], [158.104782, 17830.517578], [159.116638, 94589.148438], [160.119888, 44645.636719], [161.094986, 10960.00293], [161.107132, 134965.140625], [161.132034, 136123.875], [162.075989, 40943.082031], [162.110977, 51100.980469], [162.135361, 69341.0625], [163.147827, 43800.597656], [164.151276, 27221.414062], [165.091843, 9589.110352], [169.101044, 17099.681641], [170.10463, 15871.907227], [171.116364, 25693.583984], [172.119873, 14403.418945], [173.132507, 54203.015625], [174.089676, 10461.908203], [174.134949, 18194.945312], [175.111313, 17335.740234], [175.148331, 49245.804688], [176.151306, 23226.931641], [177.127365, 12867.707031], [177.163406, 8233.671875], [178.131378, 8413.026367], [179.106079, 10442.088867], [181.121567, 19526.982422], [182.126068, 10983.606445], [183.116669, 24393.669922], [184.120621, 21690.271484], [185.13237, 40082.328125], [186.135071, 14155.289062], [187.147522, 50596.203125], [188.151855, 22662.914062], [189.163559, 26868.125], [190.167145, 21797.767578], [193.121964, 32404.664062], [194.125839, 18179.408203], [195.137939, 22663.175781], [196.123962, 15783.564453], [196.141678, 17916.425781], [197.131927, 13985.583008], [198.135727, 15377.983398], [199.147507, 42478.289062], [200.151474, 34018.480469], [201.163361, 56936.863281], [202.167007, 36949.4375], [203.14328, 14357.103516], [203.177551, 13103.423828], [207.137497, 22407.529297], [208.140472, 14516.040039], [209.133148, 10409.942383], [211.147232, 39497.667969], [212.151459, 30301.953125], [213.163315, 35922.71875], [214.167114, 23541.699219], [215.179047, 58792.988281], [216.182938, 53406.050781], [221.153778, 31249.152344], [222.157379, 17741.685547], [225.162277, 18135.263672], [226.167099, 25084.078125], [227.177948, 10115.384766], [228.183121, 11984.149414], [229.158707, 22327.695312], [229.195908, 20481.931641], [230.16153, 10731.611328], [230.197449, 15097.506836], [233.154327, 17039.710938], [235.169144, 11886.320312], [236.173386, 17095.490234], [239.178009, 11495.101562], [241.195831, 13057.289062], [242.198532, 8446.265625], [242.73967, 8176.163086], [243.210709, 13515.599609], [245.152557, 11474.232422], [247.169479, 48908.011719], [248.171417, 36205.300781], [249.185471, 9204.196289], [250.189011, 10247.871094], [258.228546, 9671.638672], [259.17041, 9579.807617], [261.184204, 50359.492188], [262.187286, 42419.160156], [275.200714, 23727.333984], [276.204193, 23181.574219], [289.216522, 10058.458008], [312.276123, 18164.851562], [314.220306, 10573.958008], [320.248169, 9329.639648], [322.260468, 22950.886719], [330.247711, 9441.598633], [338.256775, 15271.884766], [339.267853, 9449.555664], [340.272736, 11246.679688], [355.262177, 86495.460938], [356.265961, 195415.046875], [357.278168, 107838.796875], [358.281555, 190052.53125], [386.305115, 106716.765625], [387.26413, 7012.17334], [387.307526, 267619.25], [393.318909, 16555.169922], [404.315399, 396797.0625], [404.369415, 15587.80957], [405.318512, 1107508.5], [458.32782, 21579.982422], [501.357819, 17012.875], [518.346252, 30326.173828], [519.368164, 12436.691406], [536.39209, 3042167.0], [555.073242, 8268.179688]], "ms2_explained_intensity": 0.5888}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "558.339000", "EXACTMASS": "535.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H49NO7/c1-16(6-9-25(34)35)21-7-8-22-26-23(11-13-30(21,22)5)29(4)12-10-20(14-19(29)15-24(26)33)31-27(28(36)37)17(2)38-18(3)32/h16-17,19-24,26-27,31,33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17-,19+,20?,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341800", "EXTRACTSCAN": "133", "SCANS": "133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "133", "FORMULA": "C30H49NO7", "INCHIAUX": "SLUOEJHPUQACDL-YYJJJKLWSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0zfs-1400950000-fca2d8b0cd7c70a8612c"}, "peaks": [[50.480759, 11256.705078], [55.148399, 4677.089355], [55.3685, 3902.077881], [62.037472, 11770.853516], [81.070107, 5021.032715], [91.054482, 4162.733398], [92.547447, 4104.187988], [92.553909, 15927.286133], [95.085892, 6981.408691], [101.64463, 2596.591064], [105.069847, 6165.148438], [105.478729, 2909.993896], [107.085602, 7228.155762], [109.101372, 3890.220459], [119.0495, 4096.525879], [121.101334, 4727.026855], [133.100922, 7152.767578], [135.116882, 5531.930176], [137.781128, 3342.164307], [140.194183, 3416.698242], [147.116364, 7438.764648], [148.044067, 2862.628662], [151.075089, 56252.808594], [152.365845, 2966.834473], [161.132172, 6555.567383], [166.047287, 20804.496094], [174.090042, 4312.952637], [184.000504, 12261.727539], [184.096634, 18055.996094], [193.121552, 3244.611816], [261.183228, 4144.344238], [357.276154, 10067.453125], [383.252106, 5492.794922], [397.270294, 11328.548828], [454.262329, 5438.09375], [454.328217, 214705.28125], [454.381104, 3968.048584], [454.393219, 5834.049805], [470.321716, 5683.382812], [496.267334, 5215.205078], [496.338959, 90841.65625], [498.318481, 65548.929688], [540.327087, 31233.013672], [558.338013, 194884.421875]], "ms2_explained_intensity": 0.6978}, {"metadata": {"COMPOUND_NAME": "O-succinyl homoserine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "594.365000", "EXACTMASS": "593.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H51NO9/c1-18(4-7-26(35)36)21-5-6-22-29-23(11-14-32(21,22)3)31(2)13-10-20(16-19(31)17-25(29)34)33-24(30(40)41)12-15-42-28(39)9-8-27(37)38/h18-25,29,33-34H,4-17H2,1-3H3,(H,35,36)(H,37,38)(H,40,41)/t18-,19+,20?,21-,22+,23+,24+,25-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341801", "EXTRACTSCAN": "134", "SCANS": "134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "134", "FORMULA": "C32H51NO9", "INCHIAUX": "KVQPGLSKXFCECP-VCULURSTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-00dl-2941030000-b366e3210fe9860e773d"}, "peaks": [[51.263691, 2571.750732], [60.288891, 2492.225586], [74.060593, 5708.803223], [80.773003, 3025.628906], [81.070328, 6707.766113], [92.552979, 12284.240234], [93.07074, 4113.919922], [95.085701, 8284.963867], [100.207207, 2698.172363], [102.055458, 20418.222656], [105.070137, 11909.173828], [107.085854, 6273.077148], [109.101303, 8092.308594], [115.697807, 3098.718506], [119.085579, 8248.964844], [119.718117, 2878.5625], [120.065514, 9609.879883], [121.101189, 6322.865234], [133.100937, 9361.179688], [135.116409, 8710.152344], [142.519699, 3016.362305], [145.101059, 4254.658691], [147.116653, 11282.245117], [149.132065, 8562.570312], [153.92215, 2940.430176], [159.116882, 3693.614502], [160.075974, 3766.477295], [161.132339, 7998.642578], [174.091003, 21368.878906], [175.148178, 3796.428955], [187.14856, 6355.791016], [201.163834, 4625.104004], [211.147186, 5040.820801], [212.105194, 3103.682373], [215.179001, 2969.695312], [220.081299, 60514.878906], [221.153839, 3360.762695], [247.169495, 5344.147949], [261.183777, 5494.343262], [275.198792, 4179.721191], [305.745911, 3002.383301], [357.278381, 18268.037109], [403.30307, 2877.347412], [576.351868, 5633.209473], [594.356567, 54609.570312]], "ms2_explained_intensity": 0.7678}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.378000", "EXACTMASS": "495.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341802", "EXTRACTSCAN": "135", "SCANS": "135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "135", "FORMULA": "C32H49NO3", "INCHIAUX": "IMOWNYVWOFQGFZ-XSEPIMDNSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-052b-1910400000-250e24161c27d01b835f"}, "peaks": [[55.055038, 462530.875], [55.150082, 386288.84375], [55.153049, 2828563.25], [60.97971, 124127.703125], [67.054916, 1242656.125], [68.768013, 123237.335938], [68.845581, 114153.804688], [69.070473, 498305.0625], [76.445557, 120146.328125], [77.039177, 213391.1875], [79.054802, 1348909.75], [81.070457, 3364060.75], [81.074608, 115502.203125], [83.08606, 1175588.375], [85.065338, 426415.09375], [86.16877, 115279.460938], [91.054649, 945006.375], [91.421463, 127526.476562], [92.550293, 762726.625], [93.070312, 2556460.75], [95.04966, 200077.9375], [95.085953, 3853656.5], [97.101807, 228137.359375], [99.044609, 417455.625], [101.060173, 572925.25], [103.054619, 477165.75], [105.070183, 36966784.0], [105.81826, 120594.007812], [107.080467, 80276.078125], [107.085793, 3547587.5], [107.093224, 145968.328125], [109.064957, 340879.65625], [109.0942, 279822.03125], [109.101387, 3950372.25], [117.070213, 344404.34375], [118.886887, 127959.109375], [119.08567, 4618634.5], [119.094337, 225329.578125], [120.080704, 201463.8125], [121.065659, 140951.171875], [121.101257, 3379271.5], [122.096497, 16509181.0], [123.080322, 280323.8125], [123.116814, 803159.9375], [124.09256, 198684.671875], [127.075363, 391625.71875], [131.085342, 1105518.75], [133.101089, 3859618.5], [134.541382, 113325.203125], [135.080688, 288856.65625], [135.106339, 146823.765625], [135.108597, 87396.3125], [135.11673, 3555434.75], [137.095764, 202172.890625], [137.132385, 175584.078125], [143.08551, 351781.65625], [144.094803, 131888.125], [145.101044, 1838935.125], [147.116653, 5959282.0], [149.096207, 414658.5], [149.13237, 3668058.25], [151.111176, 168655.40625], [153.091034, 388052.40625], [155.085434, 279083.40625], [157.101013, 652156.0], [159.116623, 2296174.0], [159.129089, 241335.21875], [161.095749, 338497.96875], [161.132233, 3879046.75], [163.111984, 387487.84375], [163.147873, 1864471.875], [165.127243, 171290.046875], [167.106812, 363695.28125], [169.101486, 623549.5625], [171.116501, 446490.25], [173.095276, 170078.140625], [173.132095, 1061171.125], [175.111588, 473780.6875], [175.147903, 1800585.75], [177.126801, 627481.0], [177.163605, 384255.71875], [179.106537, 357671.65625], [181.121613, 591142.8125], [183.116623, 608030.3125], [185.131927, 829944.6875], [187.148224, 1480399.0], [189.126999, 456959.96875], [189.163223, 914951.8125], [191.105774, 266704.875], [191.142746, 159049.140625], [193.122131, 1281799.875], [195.137878, 673245.5625], [196.125153, 380855.09375], [197.133011, 406700.84375], [199.148361, 355453.8125], [201.126923, 155433.078125], [201.163559, 2292081.5], [203.142914, 474414.6875], [203.179245, 396178.40625], [207.137375, 719603.375], [209.15332, 295769.65625], [211.147766, 1903924.75], [211.921066, 122737.875], [213.164093, 304398.28125], [215.143692, 338361.0625], [215.179138, 2099401.0], [217.159256, 148314.84375], [217.195267, 540470.0], [221.153198, 998643.6875], [223.168335, 287983.03125], [225.163147, 912305.75], [227.177551, 184935.5], [229.158997, 736293.5625], [229.194351, 695748.0625], [231.17337, 126480.429688], [233.153656, 304419.625], [235.16832, 825247.75], [239.180313, 195857.109375], [241.196075, 162315.234375], [243.173965, 522338.5625], [243.211273, 438958.875], [247.168732, 1831869.0], [249.184219, 733212.4375], [257.188782, 169241.125], [257.227264, 225312.359375], [261.184296, 2110237.75], [263.20285, 170275.5625], [275.200195, 1085467.25], [287.203064, 167955.921875], [301.214996, 250568.203125], [311.273651, 501338.40625], [315.232086, 177250.03125], [321.257874, 578027.375], [339.267853, 584188.1875], [357.27829, 4184617.75], [384.721985, 137511.296875], [496.377655, 53752624.0], [496.527893, 315655.59375], [497.381134, 159775.015625], [518.470032, 153670.828125]], "ms2_explained_intensity": 0.7222}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.378000", "EXACTMASS": "495.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341803", "EXTRACTSCAN": "136", "SCANS": "136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "136", "FORMULA": "C32H49NO3", "INCHIAUX": "IMOWNYVWOFQGFZ-XSEPIMDNSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-052b-1910400000-88f431b653166cf2e8a6"}, "peaks": [[51.02393, 16915.033203], [53.03933, 17711.037109], [53.151852, 57486.203125], [55.055069, 131692.609375], [55.150051, 80810.726562], [55.15303, 612035.75], [59.049831, 18064.193359], [65.03936, 17158.283203], [67.05143, 16035.600586], [67.054993, 330424.4375], [69.067528, 13657.338867], [69.07061, 117768.34375], [73.059952, 11262.105469], [73.520378, 9097.492188], [77.039391, 30913.972656], [79.050636, 22951.832031], [79.054871, 276015.75], [81.065567, 29041.345703], [81.07045, 878181.6875], [81.075447, 21660.826172], [83.04969, 40466.554688], [83.08609, 306739.9375], [84.307243, 12726.22168], [85.065353, 131126.90625], [87.773354, 9177.839844], [90.10379, 11520.750977], [90.109337, 9975.634766], [91.054626, 206939.25], [92.548027, 30275.759766], [92.554619, 44770.566406], [93.064362, 26029.550781], [93.070328, 657769.0625], [93.076492, 15228.875977], [95.049583, 52116.410156], [95.079689, 32742.402344], [95.085922, 1028785.1875], [97.065033, 26111.050781], [97.101646, 55084.828125], [99.044518, 127334.03125], [99.081123, 15506.555664], [101.06002, 160459.5], [103.054657, 81952.179688], [105.046593, 16221.943359], [105.055672, 46945.527344], [105.070168, 7021818.0], [105.081528, 31930.011719], [105.084824, 43528.863281], [107.070518, 12294.608398], [107.078178, 17799.939453], [107.085747, 1034875.0], [109.065071, 78398.257812], [109.095497, 18536.162109], [109.101387, 1040181.4375], [109.112297, 14651.513672], [111.080582, 19034.8125], [117.070099, 75555.710938], [119.08564, 1031850.6875], [120.080467, 54297.582031], [121.064957, 26793.966797], [121.101242, 815100.875], [122.078796, 22203.015625], [122.096481, 3703459.0], [123.080559, 111077.820312], [123.116768, 195050.703125], [123.59819, 11376.352539], [124.091568, 24797.193359], [125.060204, 16580.138672], [125.095947, 12936.918945], [127.075172, 106404.71875], [129.070038, 36342.5], [130.42186, 11019.951172], [131.085419, 291771.875], [133.101059, 1001428.4375], [135.080353, 88814.132812], [135.105927, 24920.376953], [135.116699, 910833.375], [135.127151, 32308.830078], [137.087234, 12674.726562], [137.095627, 64653.914062], [137.132584, 47597.160156], [139.075333, 38944.253906], [141.090805, 33567.253906], [142.077866, 15541.469727], [143.08522, 98275.476562], [144.092468, 16338.49707], [145.101013, 569272.6875], [146.108643, 20035.449219], [147.080338, 50776.25], [147.107437, 18791.015625], [147.116608, 1326927.75], [149.095993, 136835.1875], [149.132309, 720900.875], [151.074783, 17989.224609], [151.111786, 26564.433594], [153.090698, 84682.742188], [155.085037, 72162.53125], [156.09346, 27711.3125], [157.10112, 124637.03125], [159.080399, 18789.886719], [159.103195, 16733.978516], [159.116592, 483800.34375], [160.111893, 30851.572266], [160.124542, 17698.548828], [160.84462, 12019.993164], [161.096359, 63482.222656], [161.118271, 23103.271484], [161.132248, 892582.3125], [163.11113, 84886.695312], [163.147858, 391460.46875], [165.090546, 39584.21875], [165.12764, 29134.292969], [167.106171, 95256.492188], [169.101044, 168493.953125], [169.921951, 11241.299805], [170.109451, 26667.988281], [171.116516, 131815.453125], [173.096283, 38720.792969], [173.132111, 305092.4375], [175.11174, 128941.5], [175.14798, 378148.875], [175.163269, 24359.785156], [177.090683, 14480.421875], [177.127182, 139488.109375], [177.163727, 71301.195312], [179.10614, 85723.257812], [181.105209, 21998.205078], [181.122131, 146653.5625], [182.108612, 14963.050781], [183.116562, 129421.476562], [185.132324, 189237.109375], [185.147934, 17163.28125], [187.111984, 35722.746094], [187.147842, 344173.15625], [189.12738, 93131.09375], [189.163666, 181357.109375], [191.106873, 36406.414062], [191.143372, 32428.376953], [191.178665, 13229.941406], [193.122101, 235657.5], [195.119492, 22462.482422], [195.137573, 201947.734375], [196.124374, 68525.140625], [197.132233, 93980.796875], [199.147675, 94924.023438], [201.127838, 36240.71875], [201.163498, 411713.5625], [203.142761, 95230.15625], [203.179306, 102252.585938], [205.122147, 27740.916016], [205.158112, 25119.146484], [207.137726, 146265.5625], [209.133179, 21898.833984], [209.153366, 59749.953125], [210.139877, 25029.136719], [211.147903, 330762.53125], [213.163574, 51356.3125], [215.143204, 41466.253906], [215.179001, 484357.96875], [217.159027, 34824.933594], [217.194901, 89557.789062], [219.137695, 38802.875], [221.153442, 231633.59375], [223.169846, 36823.832031], [225.163483, 146451.921875], [227.17926, 39071.214844], [229.158371, 140985.34375], [229.194046, 138426.734375], [231.175293, 28732.654297], [231.210068, 17046.486328], [233.152618, 73436.195312], [235.16832, 108419.59375], [239.179428, 60369.5], [241.194992, 27086.414062], [243.174835, 64744.039062], [243.210159, 95437.546875], [247.168793, 421547.625], [249.185226, 106054.179688], [251.180954, 16327.271484], [255.209793, 17361.689453], [256.219543, 16472.142578], [257.18869, 25571.677734], [257.226257, 45620.421875], [261.184448, 310145.84375], [263.201019, 18490.65625], [269.224091, 13734.509766], [271.205872, 13298.705078], [275.200073, 217971.875], [279.212067, 17479.666016], [287.201324, 24078.78125], [289.215179, 43285.0], [297.224121, 15985.135742], [297.257019, 16441.070312], [301.216583, 51830.0625], [311.272919, 71799.390625], [315.231293, 39130.214844], [321.257538, 108766.53125], [339.267242, 96509.546875], [357.232605, 25843.162109], [357.278046, 648583.3125], [439.710144, 13227.484375], [478.36731, 1181112.0], [478.439117, 26491.066406], [496.225983, 72542.898438], [496.261108, 49988.242188], [496.377625, 11594875.0], [496.528351, 76206.226562], [497.381165, 24137.630859]], "ms2_explained_intensity": 0.7285}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.378000", "EXACTMASS": "495.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341804", "EXTRACTSCAN": "137", "SCANS": "137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "137", "FORMULA": "C32H49NO3", "INCHIAUX": "IMOWNYVWOFQGFZ-XSEPIMDNSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-08fr-1931400000-4c70e0afe5e2988d9383"}, "peaks": [[51.15062, 20183.271484], [55.05492, 5067.078125], [64.020767, 2544.822754], [66.684067, 2532.244385], [67.054817, 7045.37207], [69.070343, 2791.464355], [79.054749, 11007.046875], [81.070457, 17901.259766], [83.086014, 4975.083008], [86.684853, 2658.405029], [91.054703, 9363.180664], [92.549004, 17484.703125], [92.555603, 10267.976562], [93.070343, 23613.15625], [95.08596, 19143.492188], [97.101448, 6113.169922], [105.070168, 217029.03125], [107.085861, 32659.835938], [109.10141, 22622.632812], [113.028099, 2757.605225], [117.070091, 6109.191406], [119.085487, 28209.804688], [120.080879, 9204.734375], [121.101173, 26421.638672], [122.096497, 173463.75], [123.116989, 10264.999023], [125.095543, 3513.215332], [131.08522, 12405.614258], [133.100876, 34571.660156], [135.116608, 27840.705078], [143.085434, 6605.4375], [145.101074, 16669.753906], [147.116684, 31386.796875], [148.075806, 19604.224609], [149.096436, 5809.343262], [149.132462, 26625.580078], [157.1008, 4724.0], [159.116531, 22268.070312], [160.111481, 3889.232666], [161.132324, 25349.888672], [163.110855, 4929.788086], [163.147659, 5055.297363], [169.100388, 5941.102051], [171.116364, 5893.099609], [173.132065, 14555.486328], [175.111572, 4553.712402], [175.147781, 12906.201172], [176.107315, 7145.321777], [177.126648, 15174.321289], [177.163651, 5517.104492], [183.116211, 3510.593018], [185.132431, 8928.442383], [187.147888, 15569.375], [189.127365, 5728.824707], [189.163834, 10212.787109], [190.121552, 5567.49707], [191.142242, 6079.806641], [199.147827, 10532.737305], [201.163071, 23082.394531], [203.143051, 3823.520752], [203.179367, 6736.974121], [204.138077, 79121.039062], [211.147354, 14102.991211], [213.163025, 8683.006836], [215.17868, 44862.003906], [217.158569, 5135.335449], [217.195328, 4722.507812], [218.154343, 15745.483398], [225.163452, 10252.035156], [227.178528, 8789.053711], [229.158264, 9801.96875], [229.194534, 17368.96875], [230.15416, 6667.244141], [231.173859, 8967.40918], [232.170166, 5984.900391], [239.179352, 4207.197754], [241.193832, 7618.556641], [243.210602, 16147.00293], [244.169968, 9048.56543], [246.185349, 4944.773438], [256.168488, 5941.164551], [258.185455, 9962.131836], [260.20163, 3589.780029], [265.19516, 3671.094727], [270.184998, 7056.118164], [272.199493, 8059.652832], [284.201294, 8420.163086], [295.240753, 5020.550781], [296.201569, 5087.818359], [297.257935, 12042.426758], [297.542938, 3065.920654], [298.215942, 16578.951172], [304.836761, 3579.105713], [312.231384, 11110.155273], [321.257111, 24721.242188], [324.232819, 8619.126953], [326.246979, 7327.265137], [338.247284, 6702.769531], [339.267456, 51951.015625], [350.247589, 12429.341797], [352.262604, 7483.993652], [364.262756, 6382.458008], [366.2789, 6081.772949], [378.277191, 9032.749023], [442.347534, 4024.649658], [460.356598, 406669.84375], [460.424133, 7486.587891], [478.366791, 25050.978516], [496.382568, 6579.436523]], "ms2_explained_intensity": 0.9597}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.383000", "EXACTMASS": "550.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341805", "EXTRACTSCAN": "138", "SCANS": "138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "138", "FORMULA": "C34H50N2O4", "INCHIAUX": "QZVXBFYVAHNECR-WEXWHZJESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0006-0900000000-45481131b5d2eece2906"}, "peaks": [[51.223381, 2204.306885], [83.621132, 2458.104492], [92.549026, 10289.165039], [92.555359, 5237.575195], [117.070763, 4378.95166], [144.080597, 747273.8125], [161.107025, 113153.65625], [251.215561, 3021.109619], [265.256012, 2960.184814], [314.557739, 3311.524658], [489.563599, 3811.691406]], "ms2_explained_intensity": 0.9629}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.383000", "EXACTMASS": "550.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341806", "EXTRACTSCAN": "139", "SCANS": "139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "139", "FORMULA": "C34H50N2O4", "INCHIAUX": "QZVXBFYVAHNECR-WEXWHZJESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-0902020000-9562544f3072a4caf8da"}, "peaks": [[55.054901, 49941.738281], [56.3386, 45107.5], [61.26461, 534102.375], [62.182789, 45096.796875], [63.918941, 50821.195312], [67.054802, 132132.953125], [73.490768, 52900.851562], [73.8265, 53142.644531], [75.80513, 59773.386719], [78.043663, 46054.410156], [79.054642, 79837.773438], [81.070396, 314899.71875], [83.085716, 97040.84375], [85.446327, 59042.414062], [87.882843, 59324.496094], [90.655441, 48663.640625], [91.054382, 123091.359375], [92.551109, 460316.40625], [93.070374, 291861.15625], [95.085953, 385100.0625], [99.044357, 87029.289062], [101.059898, 79875.234375], [105.070038, 337364.90625], [107.085823, 416849.34375], [109.101227, 347209.8125], [115.054283, 264579.4375], [117.057213, 157144.015625], [119.085693, 512813.6875], [121.101082, 326289.25], [123.116852, 62460.769531], [131.085358, 191814.75], [132.080597, 722787.375], [133.054474, 54628.347656], [133.064697, 170391.3125], [133.101181, 452688.90625], [134.05983, 285721.8125], [135.080734, 68870.40625], [135.116669, 410725.4375], [142.064636, 116023.492188], [143.073166, 88615.242188], [143.084869, 63251.5], [144.080353, 165303.4375], [145.100861, 278141.25], [147.11644, 497671.375], [148.07547, 220592.875], [149.132309, 241187.78125], [152.633987, 58945.660156], [157.100677, 143502.9375], [159.067093, 138292.359375], [159.116394, 528066.4375], [160.075378, 23716884.0], [160.102615, 169167.671875], [160.514938, 63641.800781], [161.132324, 321609.84375], [163.148026, 144143.578125], [169.100296, 112941.9375], [171.116562, 227754.328125], [173.132355, 238398.0], [175.147827, 190819.546875], [177.101822, 208182.078125], [177.126694, 72126.820312], [181.121399, 75849.257812], [183.116562, 76683.109375], [185.132706, 123166.617188], [187.148132, 155641.03125], [189.16391, 79928.75], [193.12178, 66763.03125], [195.115601, 76282.796875], [195.136765, 113522.359375], [197.132324, 77614.0625], [199.148056, 202982.234375], [201.16362, 138426.359375], [207.137909, 130897.640625], [211.147156, 93331.6875], [213.164032, 186305.453125], [215.178406, 173836.84375], [221.153488, 185229.09375], [225.163589, 89393.898438], [227.179443, 94027.382812], [243.173141, 72008.96875], [247.168762, 219322.8125], [261.18396, 204154.234375], [275.200317, 88985.945312], [299.200165, 66625.84375], [313.216064, 439446.625], [319.243774, 77995.085938], [339.267273, 87805.445312], [355.262512, 624756.9375], [357.278473, 756185.25], [368.294983, 106317.007812], [374.303833, 179787.03125], [386.304443, 5748354.0], [404.315765, 1250017.75], [533.376343, 282705.96875], [551.383179, 9821342.0]], "ms2_explained_intensity": 0.7981}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.384000", "EXACTMASS": "550.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341807", "EXTRACTSCAN": "140", "SCANS": "140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "140", "FORMULA": "C34H50N2O4", "INCHIAUX": "QZVXBFYVAHNECR-WEXWHZJESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0ik9-0900020000-0274e972b1e598c47111"}, "peaks": [[55.054951, 59032.796875], [60.181629, 13748.988281], [61.264709, 295427.21875], [62.09214, 11663.149414], [67.054962, 106364.289062], [69.070374, 54392.28125], [70.065872, 177899.234375], [72.550163, 11101.533203], [74.973923, 13867.175781], [76.621567, 12366.116211], [77.039413, 19931.970703], [79.054787, 67687.21875], [81.066132, 22666.056641], [81.070473, 292586.78125], [83.085991, 58163.621094], [84.081329, 15057.953125], [85.065109, 44960.949219], [91.054749, 101359.945312], [91.605553, 15511.275391], [92.552902, 77376.046875], [93.070358, 201122.9375], [95.080254, 24944.541016], [95.085953, 322175.1875], [97.101517, 17597.181641], [99.044189, 56629.464844], [101.059776, 74311.75], [105.070198, 344322.9375], [107.078987, 29156.626953], [107.085777, 325782.0625], [109.094254, 24349.880859], [109.101463, 321352.78125], [110.096687, 29851.939453], [115.054497, 248690.0], [117.057404, 110557.085938], [117.069794, 47284.816406], [119.077759, 21944.576172], [119.085701, 337278.84375], [121.101173, 316375.09375], [122.462509, 14435.253906], [123.080704, 36977.746094], [123.116783, 70559.007812], [127.075104, 32563.425781], [130.065292, 24527.064453], [131.085419, 135331.96875], [132.080734, 578199.9375], [133.064941, 103778.882812], [133.101089, 315447.1875], [134.059906, 164562.53125], [135.080826, 31813.28125], [135.116776, 313982.5], [137.096207, 14335.748047], [139.075424, 15735.119141], [142.065277, 99424.882812], [143.072968, 40629.003906], [143.085419, 62806.652344], [144.080246, 92542.734375], [145.101028, 229220.15625], [147.10759, 12611.807617], [147.116684, 550452.5], [148.075607, 183308.1875], [149.095673, 47774.832031], [149.13237, 241854.65625], [153.090439, 33685.285156], [155.086151, 18864.644531], [157.101044, 97522.320312], [159.068192, 67124.046875], [159.116653, 298037.03125], [160.047516, 90394.34375], [160.0755, 14138458.0], [160.102966, 94144.023438], [161.132248, 349950.59375], [163.111893, 23867.765625], [163.147629, 143110.53125], [167.106949, 47980.957031], [169.100739, 63955.125], [171.116318, 74146.648438], [173.096588, 21117.097656], [173.132416, 129215.664062], [174.090836, 27874.144531], [175.111343, 48631.378906], [175.1474, 153301.203125], [177.088257, 27613.496094], [177.102234, 352067.53125], [177.127335, 53634.503906], [177.162964, 18494.705078], [179.106125, 40072.246094], [181.122208, 54480.574219], [183.116562, 73456.375], [185.132278, 136804.5], [187.147995, 138693.515625], [189.163559, 42799.011719], [193.122131, 78780.53125], [195.138077, 77657.65625], [196.125641, 19005.517578], [197.132294, 44776.847656], [199.147537, 103723.5], [201.128159, 14514.44043], [201.163528, 156140.609375], [203.143234, 19249.615234], [203.179596, 33305.699219], [207.138092, 78401.34375], [209.133072, 27586.517578], [209.153305, 28839.693359], [210.140579, 28271.958984], [211.147736, 124097.460938], [213.163467, 101561.289062], [215.143448, 26293.589844], [215.178894, 154364.234375], [217.194962, 30226.150391], [221.15329, 68560.578125], [223.168732, 25906.884766], [225.163544, 62280.503906], [227.142776, 36993.351562], [227.17926, 55480.257812], [229.158691, 55567.011719], [229.194916, 65426.765625], [233.153397, 26305.675781], [235.169113, 45164.898438], [239.178818, 42451.34375], [243.173431, 39396.4375], [243.210815, 28192.400391], [245.153183, 41826.433594], [247.168777, 148737.6875], [249.184906, 40836.308594], [251.182465, 16300.5625], [255.215454, 16364.890625], [257.2258, 21333.640625], [259.171875, 16236.677734], [261.18457, 160660.5], [273.184113, 21970.275391], [275.200195, 76862.695312], [289.215942, 27163.046875], [311.239197, 15796.851562], [311.27298, 34639.046875], [313.214691, 32273.855469], [319.241608, 30465.414062], [321.25769, 60182.636719], [329.24707, 28623.560547], [337.252594, 33924.691406], [339.268158, 52094.78125], [355.218231, 28677.925781], [355.262604, 482518.90625], [355.308838, 17114.357422], [357.278198, 429459.0625], [382.8078, 15938.759766], [386.304871, 678983.75], [392.319275, 20833.472656], [404.315308, 2501353.0], [516.348816, 20827.068359], [533.28418, 14769.741211], [534.349304, 32726.800781], [551.383667, 5606773.0], [552.385925, 26222.615234]], "ms2_explained_intensity": 0.8172}, {"metadata": {"COMPOUND_NAME": "Taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.305000", "EXACTMASS": "499.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45NO6S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341808", "EXTRACTSCAN": "141", "SCANS": "141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "141", "FORMULA": "C26H45NO6S", "INCHIAUX": "VRLUPHLVMKNQDL-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0ke9-1921110000-e987762966a2e3390a84"}, "peaks": [[53.58791, 7161.152344], [55.589272, 4156.594238], [55.598019, 3833.924805], [61.50333, 2224.002686], [62.471519, 2316.406494], [63.008381, 2461.336914], [67.054878, 11370.854492], [69.07058, 6124.367676], [76.489082, 2694.178467], [79.054733, 8327.938477], [81.070419, 32111.34375], [83.085983, 14835.769531], [84.475166, 2519.312744], [85.40696, 2580.019531], [91.054749, 6708.061523], [92.551277, 15080.181641], [93.070183, 22688.998047], [95.060638, 11616.705078], [95.085922, 34234.253906], [99.043739, 3414.322021], [101.059967, 7337.000488], [105.070129, 30012.228516], [107.085739, 40055.480469], [108.011307, 16035.640625], [109.005203, 3101.592041], [109.101433, 40242.132812], [110.060333, 6372.903809], [112.086983, 21415.380859], [117.070038, 3408.662842], [119.085617, 34876.976562], [121.101303, 31521.328125], [123.080589, 4730.312012], [123.116783, 9897.30957], [126.022034, 224644.765625], [126.031189, 18662.046875], [127.075119, 4686.779785], [131.085556, 7430.062012], [133.101212, 36559.835938], [135.116653, 37792.609375], [137.095749, 3389.292969], [139.075302, 3936.901611], [141.091385, 2967.408447], [143.084732, 5691.794434], [145.101196, 20126.595703], [147.116562, 53433.613281], [149.095795, 5033.848145], [149.132401, 31872.029297], [153.090637, 4712.994629], [157.100845, 5941.623047], [159.116394, 21981.398438], [161.132202, 37348.046875], [163.147858, 18618.677734], [167.106659, 4165.97998], [169.10141, 3487.983398], [171.116318, 5357.114746], [173.132126, 9650.87207], [174.09082, 3689.952393], [175.111298, 4580.61377], [175.147568, 18652.470703], [177.12735, 8603.844727], [177.164032, 4281.409668], [181.121765, 7295.564453], [183.116379, 7484.976074], [185.132065, 6878.359863], [187.148239, 15377.609375], [189.126694, 4649.675781], [189.163406, 10469.101562], [193.122269, 11242.443359], [195.137589, 12061.480469], [197.132004, 7565.805664], [199.148346, 3592.068848], [201.163864, 25341.484375], [203.142914, 5485.620605], [203.179825, 8457.861328], [207.137878, 7034.173828], [211.14798, 20287.091797], [213.16391, 4054.201904], [215.179459, 23930.886719], [217.194473, 8112.263184], [221.152435, 20365.748047], [225.165146, 7517.086914], [229.158936, 11420.553711], [229.194717, 9514.061523], [235.16774, 6215.775391], [239.178879, 4086.436768], [243.174408, 6979.989746], [243.210403, 4969.537598], [247.168411, 30161.876953], [249.185181, 7080.601074], [257.227081, 3612.848145], [261.184235, 27468.939453], [275.199982, 11688.526367], [301.2164, 4078.509033], [311.273407, 8222.291016], [316.63382, 2834.403809], [321.257263, 19380.041016], [339.267761, 21374.042969], [357.233398, 4741.257812], [357.278046, 119883.671875], [446.271851, 10186.526367], [464.281952, 49141.050781], [482.220947, 4073.223145], [482.292694, 137414.0625], [482.364655, 7233.327148], [500.307251, 87289.375], [500.384308, 66824.203125]], "ms2_explained_intensity": 0.752}, {"metadata": {"COMPOUND_NAME": "Taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "522.285000", "EXACTMASS": "499.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45NO6S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341809", "EXTRACTSCAN": "142", "SCANS": "142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "142", "FORMULA": "C26H45NO6S", "INCHIAUX": "VRLUPHLVMKNQDL-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00dj-1911050000-84846bddd22342443035"}, "peaks": [[52.521431, 2073.378174], [58.028858, 3016.530518], [58.03159, 8095.887207], [58.041771, 4290.031738], [59.593079, 2702.410156], [62.512058, 2733.067627], [62.515171, 2332.878662], [69.031723, 2603.666748], [79.054588, 2617.763672], [81.070374, 6248.884277], [84.081108, 4995.220215], [92.550957, 18766.392578], [93.070282, 5651.256836], [95.085999, 9011.123047], [102.091461, 13241.426758], [105.070183, 10095.945312], [107.085533, 9159.887695], [108.089348, 2917.90625], [109.101479, 9565.610352], [112.075768, 5039.071777], [119.085571, 11847.847656], [120.577873, 2607.535156], [121.101028, 7819.069824], [130.085861, 23109.978516], [133.100784, 7467.070312], [135.116714, 8499.996094], [145.100815, 5593.838867], [147.116562, 15251.754883], [148.003677, 95232.617188], [148.096558, 84618.820312], [149.132477, 9771.048828], [152.800491, 2797.19043], [159.117203, 4793.503906], [160.075272, 3451.044922], [161.132004, 10381.954102], [163.148422, 4427.233887], [167.106415, 3117.655762], [175.148468, 3178.494873], [187.146622, 4664.874512], [189.163147, 4638.018066], [193.12178, 4042.146484], [197.399673, 3772.040039], [201.163651, 4084.969971], [211.147568, 3542.570557], [215.179123, 5672.285156], [215.822418, 3189.12793], [221.152969, 3623.337402], [225.161636, 3030.083252], [235.169647, 4652.637207], [247.168823, 9682.65625], [275.199982, 4045.052002], [308.383423, 2971.279541], [357.276917, 21370.970703], [397.27063, 22843.740234], [522.284119, 152240.34375], [522.376099, 78868.335938], [522.450623, 2639.25708]], "ms2_explained_intensity": 0.621}, {"metadata": {"COMPOUND_NAME": "Taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "517.330000", "EXACTMASS": "499.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45NO6S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341810", "EXTRACTSCAN": "143", "SCANS": "143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "143", "FORMULA": "C26H45NO6S", "INCHIAUX": "VRLUPHLVMKNQDL-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0ugi-2921330000-724c0c46ddf532b52400"}, "peaks": [[53.585659, 2540.201904], [53.587929, 9032.461914], [54.24332, 2347.056885], [55.05497, 3774.007812], [55.589149, 11363.027344], [65.987488, 2888.912842], [67.054764, 8097.731445], [69.07045, 2866.013916], [79.054947, 6088.480469], [79.560204, 2975.103271], [81.070488, 18996.876953], [83.085983, 4648.09375], [85.065292, 3566.588623], [91.054382, 3554.006592], [92.548683, 11351.319336], [92.555138, 7743.385742], [93.070183, 10429.166016], [95.085823, 27255.320312], [97.101509, 3218.379883], [99.044617, 4380.321777], [101.059822, 5554.041504], [105.070259, 15597.958984], [107.085899, 20038.304688], [108.011551, 9883.227539], [109.101303, 26315.464844], [119.085533, 23702.419922], [121.101387, 25727.021484], [122.50412, 2899.769531], [123.079964, 3477.531738], [123.116676, 6944.245605], [124.873833, 3494.299805], [126.02198, 169762.890625], [126.029442, 1868.686035], [131.085297, 5888.894531], [133.100998, 25732.996094], [135.116791, 29884.396484], [144.081512, 2934.103516], [145.100647, 9756.083984], [147.116562, 28507.341797], [149.132294, 22036.761719], [153.089722, 3343.060303], [157.100204, 5138.378906], [159.116302, 14666.107422], [161.132416, 26987.904297], [163.147537, 17108.677734], [167.106171, 4824.757812], [169.100998, 3896.355957], [173.131836, 8542.243164], [174.090439, 4990.914062], [175.148331, 15171.083984], [177.16394, 8032.700684], [181.121765, 6027.63623], [183.116486, 3582.261475], [185.132645, 6947.337891], [187.148026, 11607.333984], [189.126266, 3839.957031], [189.163437, 9197.711914], [193.122253, 7627.185059], [195.13768, 9935.62793], [199.147736, 3975.563477], [201.163818, 14913.118164], [203.143265, 3787.882568], [203.183014, 3131.729736], [207.137802, 6313.705078], [211.147293, 13396.629883], [213.163406, 3644.006592], [215.178986, 18870.613281], [221.153549, 14740.892578], [225.163513, 8069.474609], [227.178986, 3714.480957], [229.157532, 6645.137695], [229.194702, 5967.569336], [233.15477, 4346.291504], [235.167877, 5334.540039], [243.174423, 5555.57666], [243.211533, 4355.769531], [247.169022, 17934.71875], [249.185394, 3270.854004], [261.184753, 18144.820312], [275.199829, 9257.961914], [289.213654, 3665.23584], [290.199158, 3764.9021], [301.631592, 3554.682373], [311.273163, 7055.623535], [321.256622, 13459.571289], [339.267181, 18172.890625], [357.277985, 75852.570312], [362.155182, 3079.444092], [446.271393, 10873.411133], [464.282501, 38777.324219], [482.221466, 4077.320557], [482.292419, 167611.375], [482.363953, 4668.22168], [500.303009, 208679.453125]], "ms2_explained_intensity": 0.9481}, {"metadata": {"COMPOUND_NAME": "Taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "517.330000", "EXACTMASS": "499.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45NO6S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341811", "EXTRACTSCAN": "144", "SCANS": "144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "144", "FORMULA": "C26H45NO6S", "INCHIAUX": "VRLUPHLVMKNQDL-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03gj-1931800000-95ba84f91b3636c7be8a"}, "peaks": [[51.5868, 76530.71875], [52.096611, 6007.268066], [53.587952, 87100.976562], [54.991322, 5676.244629], [55.05505, 14809.206055], [55.58902, 7105.71582], [60.221272, 6238.734375], [64.668129, 7476.136719], [67.054893, 36714.738281], [69.070572, 14460.560547], [71.530731, 5887.900391], [79.05484, 27645.724609], [81.066116, 8965.399414], [81.070457, 117270.65625], [83.085968, 51690.558594], [85.065163, 23999.765625], [91.054451, 22513.267578], [92.548698, 19552.46875], [92.554626, 14680.706055], [93.066132, 7106.403809], [93.070427, 86321.5625], [95.080299, 13972.0], [95.085922, 145953.96875], [97.065407, 7430.686035], [97.101318, 17589.296875], [99.044456, 15132.024414], [101.059937, 21361.777344], [105.070122, 99116.367188], [107.085762, 154888.8125], [108.011574, 50093.40625], [109.101379, 181659.28125], [118.819122, 7795.58252], [119.085617, 157891.125], [121.101219, 165299.9375], [121.109383, 4358.836914], [123.080513, 23515.849609], [123.116737, 31199.996094], [125.096313, 10312.806641], [126.021896, 973196.375], [127.0755, 22449.933594], [131.085373, 46825.105469], [133.101013, 153633.1875], [134.474442, 8362.206055], [135.080566, 15403.806641], [135.116562, 180520.328125], [137.095947, 9052.967773], [137.132019, 12350.541016], [143.085373, 47048.265625], [145.100983, 90843.851562], [147.105621, 4963.487305], [147.116547, 188334.890625], [149.096008, 30065.322266], [149.132294, 168551.734375], [151.111679, 9523.78125], [153.090424, 18614.697266], [155.085419, 20504.486328], [157.101151, 32923.0], [159.067505, 13981.729492], [159.116455, 135478.34375], [161.096405, 18042.203125], [161.132217, 178061.34375], [163.111496, 19032.304688], [163.14769, 60897.054688], [167.106796, 20598.308594], [169.10054, 52813.765625], [171.116119, 41740.363281], [173.132446, 61647.046875], [174.09111, 72083.789062], [175.111557, 29657.224609], [175.147583, 66630.421875], [177.127335, 40503.585938], [177.163651, 21559.753906], [179.106613, 20357.878906], [181.121841, 21524.287109], [182.108612, 8408.029297], [183.116531, 38162.894531], [185.132202, 285308.59375], [187.147781, 70147.117188], [189.127289, 21356.167969], [189.163666, 33833.621094], [191.143204, 10679.757812], [193.12207, 31049.611328], [195.137543, 38426.871094], [196.1241, 21620.757812], [197.131897, 34536.183594], [199.147644, 70135.859375], [201.163681, 78371.8125], [203.142471, 42143.207031], [203.179077, 25780.4375], [204.236542, 7356.285645], [207.137573, 27063.949219], [209.152283, 14165.572266], [211.14772, 261275.296875], [211.167694, 14098.186523], [213.163528, 84184.554688], [215.14505, 16698.300781], [215.179337, 120444.296875], [217.194626, 27734.359375], [221.153107, 88039.703125], [223.149673, 8685.333984], [225.163361, 80997.5], [227.179504, 18020.166016], [229.158203, 79486.640625], [229.193573, 38561.503906], [231.174561, 15530.767578], [233.154022, 20883.423828], [235.168747, 32113.96875], [239.179092, 83089.046875], [241.194901, 17272.511719], [243.17337, 36874.019531], [243.210617, 27947.324219], [247.168945, 129884.023438], [249.184082, 19602.748047], [251.179871, 10891.916992], [253.194199, 14226.228516], [255.209518, 9932.857422], [257.189209, 13756.888672], [257.22522, 10041.161133], [261.183929, 58456.410156], [263.200165, 9457.371094], [265.193756, 15075.148438], [275.20047, 66789.40625], [279.209747, 18409.496094], [295.242065, 11521.800781], [297.220917, 14371.945312], [311.271393, 13605.447266], [321.256958, 315232.125], [339.267151, 132446.078125], [344.139252, 23164.720703], [357.233398, 9490.436523], [357.278107, 266579.40625], [408.255371, 13178.337891], [420.256958, 34843.089844], [436.288422, 34866.890625], [438.226929, 8806.022461], [446.271393, 956576.875], [446.335449, 16686.753906], [464.281952, 1501573.0], [482.292542, 1645104.875], [483.291016, 9093.481445], [500.302795, 161796.890625], [500.36853, 12888.894531]], "ms2_explained_intensity": 0.9723}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.388000", "EXACTMASS": "534.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341812", "EXTRACTSCAN": "145", "SCANS": "145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "145", "FORMULA": "C34H50N2O3", "INCHIAUX": "RTMDAGNQLZXLOG-WTNCGTJQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000f-0901130000-139ab84ac12280523980"}, "peaks": [[50.606651, 56255.480469], [55.05497, 175752.59375], [55.661079, 51468.828125], [57.481579, 62526.992188], [58.95639, 65211.570312], [59.487499, 1435212.75], [66.18924, 68315.367188], [67.054764, 395674.34375], [69.070213, 122744.375], [70.065811, 598815.125], [79.054672, 207953.96875], [81.070557, 1069250.625], [82.653267, 68476.476562], [83.085968, 303606.9375], [85.064949, 91644.804688], [91.054626, 372298.90625], [92.550163, 279042.0], [93.070213, 774942.75], [95.080223, 136576.421875], [95.085861, 1367301.75], [99.044456, 131884.34375], [101.059883, 284918.84375], [105.070038, 915545.375], [107.078949, 146854.234375], [107.085739, 1402140.625], [109.065048, 105275.671875], [109.101463, 1295977.125], [110.096352, 72669.554688], [115.05394, 93208.421875], [116.29528, 64927.136719], [117.057312, 113973.757812], [117.069923, 919345.25], [118.065193, 515764.5625], [119.085564, 1241629.75], [121.101173, 1112271.75], [123.080452, 172900.984375], [123.116699, 246980.6875], [127.074951, 109398.367188], [131.085526, 377527.46875], [132.08075, 461905.40625], [133.101105, 1227213.375], [135.11673, 1378549.75], [137.094986, 77852.171875], [143.07283, 512482.125], [143.085495, 219298.15625], [144.056976, 341214.9375], [144.061493, 170231.65625], [144.080597, 42300356.0], [144.09938, 245829.53125], [144.10405, 311406.375], [145.064346, 182914.203125], [145.101105, 925881.4375], [147.116592, 1908508.25], [149.095963, 223596.203125], [149.132263, 842326.0], [153.090652, 92737.6875], [155.060547, 212858.71875], [157.100266, 366508.1875], [159.116455, 1065912.125], [161.096054, 66406.695312], [161.107269, 1357186.625], [161.132065, 1369699.25], [163.111389, 146794.5625], [163.147644, 555798.4375], [165.090439, 81630.875], [167.106232, 199854.484375], [169.101578, 195370.546875], [171.116821, 265456.8125], [171.889526, 85704.78125], [172.669052, 75083.359375], [173.132217, 471537.78125], [175.111938, 186200.546875], [175.147491, 494122.0], [175.817078, 83348.578125], [177.127121, 210444.9375], [177.163956, 129985.429688], [181.122223, 280931.875], [183.116226, 178675.203125], [185.132706, 372390.4375], [187.147949, 516017.5], [189.126892, 164670.296875], [189.16362, 268907.125], [193.122009, 451597.4375], [195.138275, 297385.09375], [196.125061, 102756.703125], [197.132812, 138525.03125], [199.147247, 433371.0], [201.163834, 615234.4375], [203.179611, 118384.539062], [207.137527, 293977.40625], [209.132477, 139855.140625], [209.1521, 74877.070312], [211.147797, 299296.90625], [213.163147, 349851.0], [215.143417, 73318.09375], [215.178986, 652043.75], [221.153183, 263416.46875], [223.147446, 73961.171875], [225.163315, 326132.75], [227.179352, 281824.09375], [229.158417, 234721.4375], [229.194855, 220228.5625], [233.153717, 156897.4375], [235.168274, 139942.484375], [239.178909, 114266.078125], [243.17485, 135729.234375], [243.210587, 180594.1875], [245.153458, 207164.25], [247.1689, 615031.3125], [249.18486, 248558.453125], [255.210648, 137607.3125], [259.16861, 80053.578125], [261.184509, 642043.0], [273.184631, 76038.0], [275.201233, 233978.375], [301.215424, 101878.039062], [311.273376, 176204.3125], [313.216339, 172442.78125], [319.242126, 106303.5625], [319.383514, 73825.367188], [321.256195, 204448.953125], [329.245026, 86225.210938], [337.251099, 176199.609375], [339.268066, 240742.90625], [355.262543, 2107053.0], [355.303986, 134469.15625], [357.278046, 2213396.25], [386.304596, 3057881.0], [392.314545, 151192.421875], [404.315155, 13369844.0], [404.426636, 108096.0], [503.03067, 86271.226562], [535.219238, 182095.65625], [535.38855, 26305568.0]], "ms2_explained_intensity": 0.7748}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.389000", "EXACTMASS": "534.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341813", "EXTRACTSCAN": "146", "SCANS": "146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "146", "FORMULA": "C34H50N2O3", "INCHIAUX": "RTMDAGNQLZXLOG-WTNCGTJQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000f-1903030000-fed1a5a84f49d8ccc882"}, "peaks": [[51.328152, 2131.523438], [52.93195, 2546.621094], [53.274448, 2160.522705], [54.164581, 2162.10376], [59.48753, 10582.481445], [62.329491, 2598.328369], [74.968193, 3126.11792], [81.070267, 9124.474609], [83.08564, 3600.618896], [88.478607, 2717.973145], [90.427879, 3076.315186], [91.054527, 3799.865723], [92.551201, 17004.048828], [93.070343, 8588.998047], [95.085739, 10552.513672], [105.070213, 10688.478516], [107.085609, 9870.882812], [109.101128, 10195.905273], [117.069969, 7188.007812], [119.085518, 12319.827148], [121.10083, 6632.695312], [131.085617, 4888.162598], [132.08049, 3859.112793], [133.101059, 10590.061523], [135.116806, 5812.698242], [136.729446, 3232.055908], [143.073502, 4440.088867], [144.080658, 429734.90625], [145.100571, 8512.34668], [147.116364, 16965.246094], [149.132187, 6166.182129], [151.108963, 3020.72998], [157.100845, 4069.047607], [159.116882, 13543.700195], [161.132324, 9957.569336], [163.147995, 5548.754883], [171.116638, 8806.6875], [173.133072, 3253.865723], [175.148361, 5988.99707], [185.132172, 5081.991211], [187.147156, 6261.369629], [193.123169, 3580.364746], [199.148071, 5902.02002], [200.133987, 3397.565918], [201.163498, 5033.71582], [203.180206, 3212.374268], [207.137512, 3217.394287], [211.147842, 6720.473145], [213.164108, 3859.505859], [215.17897, 6832.838867], [221.154037, 3507.690186], [245.151855, 3609.513428], [247.168533, 5191.432129], [261.18399, 4930.526367], [277.194366, 2856.216309], [313.216644, 10064.602539], [316.513428, 3571.036621], [355.261993, 14898.158203], [357.278229, 16896.929688], [368.294983, 4211.973633], [372.375549, 3228.575684], [386.304535, 158777.609375], [386.355316, 6960.750977], [404.314209, 28235.328125], [464.277771, 3500.703125], [535.306763, 6844.623047], [535.388794, 202949.453125]], "ms2_explained_intensity": 0.7782}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.372000", "EXACTMASS": "511.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341814", "EXTRACTSCAN": "147", "SCANS": "147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "147", "FORMULA": "C32H49NO4", "INCHIAUX": "XETODCHEWRDFSB-IAAOSCNBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0ab9-0900000000-3d354234e26220391f96"}, "peaks": [[92.550743, 14670.279297], [105.07016, 236247.34375], [105.075821, 2908.737061], [108.637558, 2755.903564], [122.096512, 175986.546875], [122.103821, 2497.906738], [131.683029, 2589.629395], [159.067612, 5265.61084], [174.091156, 19607.585938], [226.850708, 3106.999023], [247.123016, 8634.817383], [300.13559, 2658.148193], [316.559814, 2899.093262], [339.097137, 27029.636719], [463.407166, 3308.980469], [512.18219, 5477.887695], [512.263855, 3577.080322]], "ms2_explained_intensity": 0.847}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.373000", "EXACTMASS": "511.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341815", "EXTRACTSCAN": "148", "SCANS": "148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "148", "FORMULA": "C32H49NO4", "INCHIAUX": "XETODCHEWRDFSB-IAAOSCNBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0bt9-1921030000-25ec96c3976541843e39"}, "peaks": [[54.314308, 2404.519775], [55.055092, 4093.242432], [56.930149, 24739.142578], [57.602749, 2964.30835], [66.060204, 2670.230713], [66.493622, 2688.95459], [67.054962, 7474.701172], [69.070602, 3639.227539], [79.054863, 14792.399414], [80.913406, 3104.30542], [81.070633, 17485.787109], [83.085838, 4866.19873], [85.06543, 5362.608398], [91.054657, 14351.50293], [92.550873, 15558.270508], [93.070328, 17829.853516], [95.085907, 26756.314453], [96.545914, 2780.542236], [97.065376, 4636.638672], [97.101372, 3427.860352], [97.246223, 2815.80835], [99.044411, 5250.581543], [101.059776, 10358.112305], [105.07016, 309511.4375], [105.075706, 3961.62085], [107.080002, 3723.863281], [107.085869, 36905.796875], [109.101387, 16514.332031], [111.876244, 3230.809814], [117.069923, 10226.664062], [119.085587, 42811.707031], [121.064789, 10176.012695], [121.101334, 20130.333984], [122.083397, 3926.89502], [122.096458, 260415.703125], [123.080437, 6010.171875], [123.116783, 6834.909668], [129.069992, 7388.34082], [131.085449, 24701.974609], [133.100952, 34378.453125], [135.116669, 14094.054688], [143.085266, 16430.990234], [144.092682, 4939.89502], [145.100906, 69398.046875], [147.116486, 48051.054688], [149.096207, 3844.459961], [149.132172, 8738.3125], [151.111664, 3782.956055], [157.100967, 31757.257812], [159.116547, 60173.351562], [161.132187, 20706.501953], [165.213791, 3152.860596], [167.10672, 3769.078125], [169.101074, 10884.932617], [170.108551, 4569.68457], [171.11673, 27104.822266], [173.132111, 20887.988281], [174.091278, 6034.03418], [175.111496, 3448.250977], [175.147736, 8547.137695], [183.116608, 17789.650391], [185.095779, 5705.158203], [185.13237, 38831.019531], [187.148285, 16809.164062], [191.107056, 4599.654785], [193.121399, 5663.930176], [196.123169, 4009.221924], [197.132172, 11329.227539], [199.148026, 49442.328125], [201.163467, 13266.59668], [209.13179, 16242.364258], [210.126953, 3510.565674], [211.147995, 16510.451172], [213.163406, 37543.957031], [215.178986, 9375.294922], [221.152954, 7928.329102], [223.148819, 4256.582031], [225.163086, 11494.458984], [227.143311, 16970.144531], [227.178406, 28500.09375], [229.159103, 7528.932129], [239.178955, 32857.402344], [241.158951, 5444.413574], [241.193756, 6962.989746], [245.153122, 29487.253906], [247.169205, 20517.515625], [253.194595, 5317.943359], [254.20253, 22299.957031], [255.173218, 3597.169189], [255.209991, 11609.285156], [259.169281, 19202.544922], [261.184814, 12231.425781], [273.184875, 8238.720703], [275.203156, 4057.914551], [299.198853, 4253.38623], [319.242157, 11673.55957], [337.250275, 16147.011719], [355.262329, 200101.140625], [373.270844, 4042.397949], [502.862396, 3203.466309], [512.372559, 474469.75], [519.127563, 3442.909668]], "ms2_explained_intensity": 0.779}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.374000", "EXACTMASS": "511.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341816", "EXTRACTSCAN": "149", "SCANS": "149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "149", "FORMULA": "C32H49NO4", "INCHIAUX": "XETODCHEWRDFSB-IAAOSCNBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03k9-1910050000-00c181ee39e0de7aa135"}, "peaks": [[51.285519, 39826.8125], [54.928749, 54960.167969], [55.05508, 118391.289062], [56.927181, 84285.0], [56.93021, 888230.8125], [61.696461, 45402.328125], [67.054916, 314718.5], [67.071823, 38838.816406], [69.070557, 88978.632812], [78.334793, 40703.121094], [79.054733, 160860.15625], [80.945084, 38945.570312], [81.070503, 707376.625], [83.085983, 273817.125], [85.065277, 161854.671875], [91.05471, 333131.96875], [92.550987, 362311.1875], [93.07029, 815112.4375], [94.056252, 48164.800781], [95.049637, 64774.304688], [95.085983, 809197.125], [97.065651, 48420.109375], [99.043922, 55283.519531], [99.85495, 44880.6875], [101.059837, 142498.8125], [103.05452, 157615.40625], [105.070084, 605325.25], [107.079193, 75041.890625], [107.085854, 956227.0], [109.065193, 65381.671875], [109.094383, 63689.207031], [109.101479, 975365.875], [110.959427, 43783.882812], [117.070183, 67836.71875], [119.08577, 900409.4375], [121.064903, 9589355.0], [121.101257, 720075.625], [123.080544, 106997.132812], [123.116943, 169308.359375], [127.075539, 92970.703125], [128.091232, 60834.308594], [131.085419, 193533.640625], [133.101105, 868820.0], [135.080414, 112007.46875], [135.11676, 850100.4375], [137.096024, 79390.125], [137.13237, 47399.828125], [138.091187, 1966395.375], [139.356644, 56245.140625], [143.085449, 99097.5], [145.101013, 486689.6875], [147.116608, 1311244.5], [149.095901, 111233.140625], [149.132385, 685194.4375], [149.143082, 78690.851562], [155.085739, 56944.980469], [157.101212, 178449.359375], [159.116882, 503288.84375], [161.132309, 793413.125], [163.111542, 74297.0625], [163.147659, 407274.28125], [167.106079, 78926.046875], [169.100632, 109961.539062], [171.116943, 162335.6875], [173.13208, 300453.4375], [175.111679, 132033.890625], [175.147995, 345116.46875], [177.126251, 110987.648438], [181.122162, 114768.28125], [183.11705, 138326.328125], [185.132553, 137080.421875], [187.147797, 434114.875], [189.12735, 65088.480469], [189.163834, 174367.34375], [193.122467, 171527.0625], [195.137726, 155842.828125], [197.132996, 101250.15625], [201.162979, 318348.09375], [203.179642, 182032.359375], [207.13826, 140468.375], [209.152679, 92791.632812], [211.148056, 265785.3125], [213.163589, 78882.976562], [215.178864, 439938.875], [217.19487, 139172.984375], [221.153183, 250707.171875], [225.163528, 155650.015625], [229.157883, 135172.703125], [229.194885, 147602.34375], [233.154556, 57809.695312], [235.170288, 118683.335938], [239.178802, 52074.25], [243.175186, 111691.132812], [243.210739, 131899.25], [247.168823, 390586.9375], [249.184982, 140202.09375], [253.030563, 47653.8125], [257.224457, 58718.492188], [261.186127, 294783.03125], [275.199829, 236575.40625], [301.213745, 58180.085938], [311.269653, 51870.984375], [321.257965, 150521.03125], [339.267456, 97302.789062], [357.27832, 735137.3125], [374.304321, 177846.109375], [376.355804, 56284.390625], [392.315643, 61707.332031], [403.177582, 51701.410156], [494.361877, 1344821.5], [512.372742, 16551164.0], [513.378967, 66752.070312]], "ms2_explained_intensity": 0.6547}, {"metadata": {"COMPOUND_NAME": "Cysteamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "452.316000", "EXACTMASS": "451.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45NO3S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(27-12-13-31)14-17(25)15-22(24)28/h16-22,24,27-28,31H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341817", "EXTRACTSCAN": "150", "SCANS": "150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "150", "FORMULA": "C26H45NO3S", "INCHIAUX": "IKHJCOQFMCNKMW-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0udi-3621900000-313c6cf297a380d4763e"}, "peaks": [[50.257401, 6252.383301], [52.11483, 2086.314941], [54.598801, 2285.15332], [60.796391, 2383.0979], [67.055023, 3222.242432], [78.03775, 11694.651367], [81.070473, 8044.11377], [91.054626, 2075.271484], [92.552269, 13257.161133], [93.070297, 4264.343262], [95.086121, 8590.888672], [96.315971, 2715.015625], [105.070236, 5238.572266], [107.085823, 8625.061523], [109.101463, 9695.198242], [114.483841, 2423.026611], [119.085739, 9510.189453], [121.101196, 7755.405762], [133.100815, 6812.435059], [135.116959, 10168.506836], [145.101089, 4539.355469], [147.116379, 12420.558594], [149.131851, 5926.689453], [159.116791, 5939.287598], [161.132324, 10985.200195], [163.147705, 5834.053711], [173.132599, 4631.820801], [175.148163, 5176.731934], [187.147583, 3355.644775], [189.165588, 2780.812744], [193.121948, 3353.548828], [195.137192, 3751.400391], [201.163605, 3087.072021], [207.138397, 3024.849609], [211.147736, 3996.914551], [215.179581, 9244.24707], [221.152618, 4596.291992], [229.15802, 3038.856934], [247.169128, 4068.026367], [249.185272, 3052.61084], [261.184357, 5556.077148], [275.200897, 3632.990234], [357.277435, 20805.732422], [373.713318, 2786.24292], [374.304535, 3413.754639], [389.246155, 2881.910645], [434.308136, 38607.035156], [452.318695, 134349.484375], [452.370392, 3089.711182]], "ms2_explained_intensity": 0.5743}, {"metadata": {"COMPOUND_NAME": "Cysteamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "452.319000", "EXACTMASS": "451.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45NO3S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(27-12-13-31)14-17(25)15-22(24)28/h16-22,24,27-28,31H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341818", "EXTRACTSCAN": "151", "SCANS": "151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "151", "FORMULA": "C26H45NO3S", "INCHIAUX": "IKHJCOQFMCNKMW-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0udi-3931600000-16d47026ac20173e6b31"}, "peaks": [[50.257481, 2883966.25], [55.055, 629755.25], [61.011421, 1681764.875], [67.055061, 1877295.125], [69.070541, 380740.4375], [78.033539, 334867.3125], [78.037804, 5896640.0], [79.054771, 773268.8125], [81.070396, 4439867.0], [83.036613, 329947.34375], [83.085983, 1140864.375], [85.065353, 550300.1875], [87.038322, 277694.28125], [91.054626, 902016.3125], [92.550072, 1332456.75], [93.070137, 2543563.0], [95.085953, 5058422.0], [96.758797, 261101.765625], [99.044434, 602331.1875], [101.060066, 712348.125], [105.070107, 3424636.0], [107.085693, 4643517.0], [109.064598, 481071.46875], [109.094223, 432700.4375], [109.10141, 5307597.5], [119.085587, 5590311.5], [121.101242, 4702984.5], [123.081009, 408892.90625], [123.116783, 1258472.0], [127.075523, 558966.1875], [131.085327, 1133081.5], [133.100967, 5383283.5], [135.080017, 344157.3125], [135.107224, 491992.0], [135.116608, 4730232.0], [137.096176, 335101.0625], [137.132156, 357642.65625], [143.085602, 377078.78125], [145.100922, 2248727.75], [147.116623, 8282857.5], [149.09584, 660378.5], [149.132294, 3772767.75], [153.090393, 332877.40625], [157.100784, 888687.6875], [159.116425, 2499232.25], [161.132187, 6014383.0], [163.147858, 3183562.75], [165.090317, 412621.59375], [167.106567, 823784.75], [169.100739, 809363.75], [171.116013, 468861.15625], [173.132156, 1874690.75], [175.111603, 869450.5], [175.147903, 2448037.75], [177.126968, 740400.5], [177.163239, 472971.9375], [181.122391, 693773.6875], [183.116837, 654278.1875], [185.131927, 703231.375], [187.147583, 1852286.75], [189.163422, 1138650.0], [193.121674, 2019242.125], [195.138367, 1232368.75], [196.12471, 323656.78125], [197.132385, 546766.0625], [199.14798, 611961.0625], [201.163315, 3084321.25], [203.142258, 740851.625], [203.179352, 711971.0], [205.161591, 270615.59375], [207.13707, 1464448.625], [209.152527, 466438.84375], [211.148468, 2390515.25], [215.144958, 323203.1875], [215.179001, 3131118.0], [217.194916, 698230.8125], [221.15303, 1842357.75], [223.16803, 498546.875], [225.163696, 989427.0], [229.158417, 938283.9375], [229.194183, 1056078.0], [235.169327, 1187717.0], [243.173584, 1005681.0625], [243.210297, 1320306.5], [247.168518, 2855577.5], [249.184799, 857403.6875], [261.184326, 3289149.25], [275.198822, 1688514.0], [311.273254, 1170291.375], [321.255341, 1427042.75], [339.266998, 1798889.75], [340.78717, 320664.53125], [357.232758, 478619.0], [357.278168, 13163221.0], [434.306396, 843346.8125], [452.318359, 58119488.0], [469.99704, 354064.6875]], "ms2_explained_intensity": 0.6713}, {"metadata": {"COMPOUND_NAME": "Cysteamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "474.299000", "EXACTMASS": "451.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45NO3S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(27-12-13-31)14-17(25)15-22(24)28/h16-22,24,27-28,31H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341819", "EXTRACTSCAN": "152", "SCANS": "152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "152", "FORMULA": "C26H45NO3S", "INCHIAUX": "IKHJCOQFMCNKMW-UJXIAHTLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-03di-0000900000-82f392e1ee4c151a9874"}, "peaks": [[52.699821, 2690.352051], [53.57272, 2275.157959], [63.170052, 2290.410645], [65.179329, 2292.779297], [67.591721, 2820.84668], [70.103783, 2291.761719], [92.548958, 10661.662109], [92.555344, 5453.381836], [100.113052, 2936.057129], [147.106781, 2752.999268], [232.468719, 2789.261475], [232.613815, 2699.773682], [414.297058, 302827.375], [432.307678, 40038.558594], [474.299866, 56150.65625], [474.391235, 12136.504883]], "ms2_explained_intensity": 0.6809}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.309000", "EXACTMASS": "495.302", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO5S/c1-15(4-7-23(30)31)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)29)28-21(14-34)25(32)33/h15-22,24,28-29,34H,4-14H2,1-3H3,(H,30,31)(H,32,33)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341820", "EXTRACTSCAN": "153", "SCANS": "153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "153", "FORMULA": "C27H45NO5S", "INCHIAUX": "VABOHMAJDJCATO-QYJVZBKHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-05bb-2931200000-f308d1e6ed364e0f7cdb"}, "peaks": [[53.03949, 212483.75], [53.144138, 1049998.375], [55.055092, 857147.4375], [55.142738, 342990.4375], [55.145309, 851354.375], [58.04356, 140181.640625], [58.9958, 259614.984375], [65.035843, 145189.53125], [65.755722, 148526.8125], [66.129173, 157217.484375], [66.384552, 147765.5625], [67.052002, 142588.484375], [67.055, 1794014.625], [69.07045, 722867.5625], [73.087959, 163483.65625], [74.787354, 165895.234375], [76.02224, 1466691.125], [77.006844, 161638.6875], [79.054817, 1442301.875], [81.07048, 5749807.0], [81.074577, 98936.578125], [81.075394, 170847.875], [82.73336, 151690.53125], [83.049477, 356132.71875], [83.086029, 2185458.0], [83.891327, 158918.28125], [83.896271, 160371.703125], [85.065292, 760512.125], [86.990173, 336746.03125], [89.113487, 158881.9375], [89.68264, 144862.796875], [91.054626, 1458856.5], [92.548981, 690015.5], [92.555359, 320306.0625], [93.070297, 4310627.0], [95.085953, 6220264.5], [97.065018, 306061.09375], [97.101768, 391883.90625], [99.044312, 768216.4375], [101.060043, 914720.5625], [105.00061, 1357840.75], [105.070183, 4092366.75], [107.0858, 5860713.0], [109.06514, 373280.90625], [109.101402, 6668764.0], [115.075333, 202746.4375], [117.070053, 427086.6875], [119.085617, 5627508.0], [121.101273, 5413732.0], [122.027077, 18145618.0], [123.080299, 627069.6875], [123.116737, 1286480.375], [125.09639, 214631.90625], [127.075439, 490410.15625], [131.085541, 1605141.75], [133.100998, 6553183.0], [135.080002, 684638.9375], [135.116684, 7376588.0], [137.095764, 331704.5], [137.132095, 314936.375], [139.075729, 312830.96875], [141.0905, 224759.28125], [143.085678, 630147.4375], [145.100937, 3135198.25], [145.111771, 264598.78125], [145.72081, 165271.59375], [146.108643, 248123.75], [147.080811, 297268.125], [147.116653, 8350181.0], [149.09581, 913607.4375], [149.132263, 5683267.5], [151.111755, 227434.84375], [152.642517, 196176.46875], [153.090683, 783704.9375], [155.085251, 244138.921875], [156.092972, 204973.328125], [157.101212, 987846.375], [159.116577, 3404932.75], [160.125275, 190078.328125], [161.095749, 376472.96875], [161.132217, 6523824.5], [163.111404, 590156.3125], [163.147858, 3509084.25], [165.091156, 366357.15625], [167.106323, 824305.9375], [169.100098, 923022.5625], [171.116425, 727391.5], [173.097229, 196586.71875], [173.132309, 1761440.75], [175.112091, 904831.3125], [175.147949, 3123805.0], [177.127457, 1097714.125], [177.163376, 1188537.125], [179.107117, 342611.59375], [181.121735, 1177298.125], [183.116745, 841348.6875], [185.132629, 1410512.125], [187.110992, 383326.375], [187.147903, 2125612.5], [189.127548, 606345.9375], [189.162933, 1400517.25], [191.107422, 210276.375], [191.142914, 250830.0625], [193.121826, 1880856.375], [195.137604, 2236702.5], [196.124619, 271016.1875], [197.132339, 575861.0], [199.148407, 593856.1875], [201.127258, 193192.578125], [201.163284, 3534545.25], [203.14299, 757422.5], [203.178772, 1445648.125], [205.158386, 293926.34375], [207.137787, 1518334.0], [209.13382, 284296.0], [209.153, 598137.375], [210.140686, 234330.625], [211.147873, 2913280.25], [213.163773, 442808.875], [215.14476, 365484.46875], [215.179077, 4886512.5], [215.199524, 221860.59375], [217.159683, 327247.15625], [217.194809, 1132969.0], [219.138214, 247109.546875], [221.153244, 3164198.75], [223.168747, 399731.75], [225.163193, 1129765.875], [227.179291, 519729.78125], [229.158676, 1810152.375], [229.19429, 1687312.375], [232.419647, 215619.484375], [233.153854, 547404.4375], [235.16835, 1681904.125], [239.17865, 496721.09375], [241.193726, 251939.78125], [243.174377, 591058.75], [243.210815, 1221945.75], [247.168777, 4961237.5], [249.184006, 1021665.9375], [255.211288, 352922.5625], [257.189392, 291141.9375], [257.226715, 403817.0], [261.184357, 3207507.25], [263.200806, 708787.75], [265.19458, 185140.171875], [275.200317, 2596893.0], [287.201385, 253768.453125], [289.216125, 481398.96875], [301.216095, 631816.8125], [311.27179, 1246575.5], [315.232574, 449458.46875], [321.257416, 1704732.0], [339.267761, 2175178.0], [357.278137, 22320660.0], [389.252594, 264102.875], [432.292999, 622121.125], [460.288544, 1085879.875], [478.298004, 20282484.0], [496.30838, 15302009.0]], "ms2_explained_intensity": 0.9116}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.309000", "EXACTMASS": "495.302", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO5S/c1-15(4-7-23(30)31)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)29)28-21(14-34)25(32)33/h15-22,24,28-29,34H,4-14H2,1-3H3,(H,30,31)(H,32,33)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341821", "EXTRACTSCAN": "154", "SCANS": "154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "154", "FORMULA": "C27H45NO5S", "INCHIAUX": "VABOHMAJDJCATO-QYJVZBKHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0aba-1932100000-acc10ccdef0b7eee9b28"}, "peaks": [[55.054989, 600775.5625], [55.145279, 840455.3125], [58.99575, 374628.4375], [63.659409, 155762.15625], [67.054947, 1795156.125], [69.070259, 613888.9375], [76.022186, 1388399.625], [79.054733, 942501.9375], [81.070473, 4703617.0], [82.011711, 195872.84375], [83.086121, 1589742.0], [85.065079, 628976.5625], [86.990334, 661929.1875], [91.054581, 1058031.375], [92.553497, 865648.0], [93.07029, 3057015.75], [95.085876, 5020854.0], [99.044357, 756527.5625], [101.059883, 645767.125], [102.211609, 204941.859375], [105.000687, 1264899.625], [105.070152, 4135668.25], [106.38533, 220359.109375], [107.085808, 5411706.0], [107.092537, 175291.890625], [109.065033, 465375.75], [109.101463, 5387901.0], [111.116364, 209660.9375], [117.069946, 220722.703125], [119.085648, 5070589.5], [119.092377, 151818.953125], [121.101212, 5272385.5], [121.158257, 179888.265625], [122.027061, 18841846.0], [122.415672, 217049.234375], [123.080513, 519849.6875], [123.116859, 1345367.75], [125.096687, 256647.078125], [127.074898, 427182.34375], [131.08548, 1563473.75], [133.100967, 6617883.0], [135.080582, 389461.375], [135.116714, 5619744.5], [137.095993, 327398.3125], [137.132309, 372271.125], [139.07576, 347540.34375], [143.085571, 833153.5], [145.101028, 2642592.25], [147.116623, 7752396.5], [149.096161, 676731.5625], [149.132278, 5424505.5], [151.111115, 191025.0], [153.090729, 677158.6875], [155.085892, 354584.5625], [156.092773, 196096.78125], [157.102112, 1006643.375], [159.116653, 3133663.25], [161.096191, 459188.1875], [161.132172, 5527438.0], [161.145004, 369902.96875], [163.111755, 443815.84375], [163.147644, 3131917.0], [165.090881, 240681.484375], [167.106476, 680535.6875], [169.100586, 1096987.875], [171.116898, 886643.375], [173.096268, 200771.546875], [173.132126, 2048559.75], [175.112076, 940915.0], [175.147751, 3238233.0], [177.090332, 318294.5625], [177.127594, 765161.5], [177.148071, 228043.375], [177.163498, 866902.125], [177.825897, 239060.484375], [179.106491, 415159.4375], [181.121796, 992500.5], [183.116669, 780180.4375], [185.131821, 1386688.75], [187.111816, 327704.8125], [187.148056, 2253858.25], [189.127274, 553712.75], [189.16333, 1496193.375], [191.106781, 207491.0], [191.143188, 288481.84375], [193.122299, 2187995.75], [195.137909, 1440670.75], [196.124863, 384124.03125], [197.132294, 567248.3125], [199.148361, 616600.9375], [201.127548, 239283.765625], [201.163605, 3722341.25], [203.142914, 618999.4375], [203.178772, 1315854.25], [205.122345, 266454.9375], [205.159058, 420552.46875], [207.137634, 1447234.125], [209.133865, 203636.171875], [209.154022, 582926.9375], [211.147736, 2386928.0], [213.163605, 534538.0], [215.144791, 245771.84375], [215.179169, 5114872.5], [217.15947, 470889.1875], [217.194595, 1273010.375], [221.153107, 2791290.25], [223.168716, 539316.1875], [225.16304, 1720826.5], [229.159409, 1232812.0], [229.19487, 1209696.25], [231.174118, 311153.5], [233.153732, 739229.3125], [235.168365, 1588383.375], [239.180389, 428036.625], [243.174057, 873931.4375], [243.211044, 965138.1875], [247.168747, 4057928.0], [249.184982, 930156.75], [255.211853, 232808.59375], [257.189789, 360922.375], [257.225067, 333657.0], [261.184631, 4327892.0], [263.199768, 278183.53125], [270.013733, 205582.09375], [275.200317, 2282849.75], [301.216553, 457877.90625], [311.272858, 1996163.0], [321.257324, 2316219.25], [339.267548, 3055588.25], [357.278107, 22289608.0], [478.298859, 2067582.875], [496.308411, 15734825.0]], "ms2_explained_intensity": 0.9067}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "518.291000", "EXACTMASS": "495.302", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO5S/c1-15(4-7-23(30)31)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)29)28-21(14-34)25(32)33/h15-22,24,28-29,34H,4-14H2,1-3H3,(H,30,31)(H,32,33)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341822", "EXTRACTSCAN": "155", "SCANS": "155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "155", "FORMULA": "C27H45NO5S", "INCHIAUX": "VABOHMAJDJCATO-QYJVZBKHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-014i-0120390000-94bcfe15270e53290256"}, "peaks": [[51.58886, 2865.043945], [55.253849, 3205.49707], [57.584671, 7490.507812], [57.5877, 69278.6875], [63.756939, 3088.344238], [67.724876, 3020.161865], [75.092346, 4316.467285], [77.538223, 2743.01123], [91.054771, 3447.916504], [92.548737, 9594.296875], [92.554764, 6100.643555], [95.085831, 4140.847656], [115.054451, 3904.137939], [126.982384, 6632.143066], [144.008911, 29068.195312], [144.076355, 3378.305908], [165.055328, 6588.021484], [165.058853, 3955.769287], [165.069672, 208807.9375], [165.084076, 5748.349121], [198.232208, 3638.766357], [215.08522, 8260.630859], [227.08606, 4536.736816], [228.093063, 33426.847656], [241.100601, 5307.044922], [243.095917, 4075.282959], [243.116379, 357580.15625], [248.37117, 3620.241211], [379.251465, 5330.16748], [397.270416, 95687.429688], [414.296997, 357764.09375], [431.362885, 4306.911133], [432.308472, 39702.191406], [440.248688, 4851.64209], [440.309174, 7381.070801], [449.372406, 20766.248047], [472.286682, 18957.869141], [472.352417, 5362.241699], [518.290344, 1297934.375], [519.29187, 6149.800781]], "ms2_explained_intensity": 0.4511}, {"metadata": {"COMPOUND_NAME": "diaminopropane_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.374000", "EXACTMASS": "448.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O3/c1-17(5-8-24(31)32)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29-14-4-13-28)15-18(26)16-23(25)30/h17-23,25,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341823", "EXTRACTSCAN": "156", "SCANS": "156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "156", "FORMULA": "C27H48N2O3", "INCHIAUX": "UNAGRZRVNXVIGR-IGGACKMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][N][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0002-2410900000-8a69fe314b4f1396dd29"}, "peaks": [[55.054901, 4216.842285], [58.06596, 55957.664062], [61.827961, 2194.975342], [67.054863, 4709.290527], [75.0924, 47808.121094], [79.05455, 3706.538574], [80.595642, 2758.983643], [81.070511, 20932.277344], [83.085953, 4097.912598], [85.064987, 3590.030518], [90.386139, 2461.741699], [91.054604, 6720.693848], [92.54776, 5279.208496], [92.554008, 11317.274414], [93.070183, 15700.665039], [95.086014, 19369.597656], [99.044113, 3313.217285], [101.060257, 4949.860352], [105.070068, 14599.477539], [107.085861, 23759.255859], [109.101357, 23972.175781], [113.400513, 2978.354492], [119.085533, 20245.070312], [121.101189, 20263.195312], [127.074913, 3250.774658], [131.08577, 3581.485596], [133.100983, 25190.501953], [135.116623, 24044.667969], [141.709625, 2820.35791], [143.11853, 2827.892334], [145.101334, 12411.519531], [147.116516, 33122.082031], [149.132629, 22452.257812], [159.116348, 11537.673828], [161.095444, 3034.202148], [161.132202, 20625.699219], [163.111099, 2817.325439], [163.147964, 9890.522461], [169.100723, 3498.013916], [171.117294, 4373.679199], [173.131958, 7139.061523], [175.111435, 4552.560059], [175.148285, 8604.834961], [177.127563, 2839.285645], [177.163345, 2769.519043], [181.123703, 3567.461426], [183.117401, 3801.491211], [185.132446, 7208.706055], [187.1483, 6499.938477], [189.163345, 3180.930908], [193.122345, 6538.195801], [195.137299, 3809.823975], [201.163925, 14653.563477], [203.18132, 3410.876953], [205.159592, 2667.383057], [207.137924, 6127.598633], [209.131516, 2666.512451], [211.147827, 11270.918945], [215.179932, 10911.154297], [217.193756, 3129.64502], [221.15303, 5316.215332], [225.163696, 6498.265625], [229.158112, 6500.375488], [235.170197, 3612.441406], [247.16951, 12845.185547], [261.184814, 15693.854492], [275.200897, 4778.577148], [329.175049, 3211.453125], [339.265533, 3073.209717], [357.276978, 15594.068359], [431.365112, 6083.424805], [432.346008, 27499.929688], [449.372986, 760901.5625]], "ms2_explained_intensity": 0.3998}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.431000", "EXACTMASS": "576.425", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C32H56N4O5/c1-19(8-11-27(38)39)22-9-10-23-28-24(13-15-32(22,23)3)31(2)14-12-21(17-20(31)18-26(28)37)36(5)30(34-4)35-16-6-7-25(33)29(40)41/h19-26,28,37H,6-18,33H2,1-5H3,(H,34,35)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25+,26-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341824", "EXTRACTSCAN": "157", "SCANS": "157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "157", "INCHIAUX": "VJXDWGLJKNXMFG-MGVLKNBJSA-N", "FORMULA": "C32H56N4O5", "SELFIES": "[C][N][C][=Branch1][=C][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-004i-3500090000-20aa8f3c1f5753656932"}, "peaks": [[56.390919, 2492.522949], [64.158974, 13555.334961], [68.201607, 2597.146973], [70.065826, 15757.263672], [72.081367, 9944.363281], [77.585609, 3008.460693], [81.070343, 7966.820801], [88.08744, 35761.34375], [92.550392, 14885.612305], [95.086037, 3868.797363], [97.076317, 3411.196289], [105.070107, 5994.980957], [107.085533, 4682.071777], [109.101341, 6058.347656], [115.086952, 3099.378174], [116.070412, 17710.962891], [119.085747, 4965.345215], [121.101357, 6654.459961], [133.100876, 6051.91748], [135.116577, 3169.769531], [139.6185, 3378.560791], [141.101944, 3695.723633], [142.133713, 11233.012695], [147.116653, 14154.038086], [149.133377, 6217.007812], [158.09259, 8994.212891], [158.128586, 43635.332031], [161.132126, 5371.903809], [175.14888, 3261.226074], [186.124268, 3958.654541], [197.409012, 3217.576416], [201.163437, 3180.396973], [215.180939, 4177.658691], [222.538223, 3019.358398], [247.166656, 4385.283691], [261.184235, 4736.203125], [357.278656, 6431.899902], [413.779236, 3229.093506], [446.363556, 4932.27002], [490.35379, 3740.605957], [533.445801, 5903.990723], [577.431274, 287606.65625]], "ms2_explained_intensity": 0.4218}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.431000", "EXACTMASS": "576.425", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O)NC", "INCHI": "InChI=1S/C32H56N4O5/c1-19(8-11-27(38)39)22-9-10-23-28-24(13-15-32(22,23)3)31(2)14-12-21(17-20(31)18-26(28)37)36-25(29(40)41)7-6-16-35-30(33-4)34-5/h19-26,28,36-37H,6-18H2,1-5H3,(H,38,39)(H,40,41)(H2,33,34,35)/t19-,20+,21?,22-,23+,24+,25+,26-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341825", "EXTRACTSCAN": "158", "SCANS": "158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "158", "INCHIAUX": "ZWJPGEFGNSLYKB-MGVLKNBJSA-N", "FORMULA": "C32H56N4O5", "SELFIES": "[C][N][C][=Branch2][Branch1][S][=N][C][C][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O][N][C]", "SPLASH": "splash10-004i-3500090000-20aa8f3c1f5753656932"}, "peaks": [[56.390919, 2492.522949], [64.158974, 13555.334961], [68.201607, 2597.146973], [70.065826, 15757.263672], [72.081367, 9944.363281], [77.585609, 3008.460693], [81.070343, 7966.820801], [88.08744, 35761.34375], [92.550392, 14885.612305], [95.086037, 3868.797363], [97.076317, 3411.196289], [105.070107, 5994.980957], [107.085533, 4682.071777], [109.101341, 6058.347656], [115.086952, 3099.378174], [116.070412, 17710.962891], [119.085747, 4965.345215], [121.101357, 6654.459961], [133.100876, 6051.91748], [135.116577, 3169.769531], [139.6185, 3378.560791], [141.101944, 3695.723633], [142.133713, 11233.012695], [147.116653, 14154.038086], [149.133377, 6217.007812], [158.09259, 8994.212891], [158.128586, 43635.332031], [161.132126, 5371.903809], [175.14888, 3261.226074], [186.124268, 3958.654541], [197.409012, 3217.576416], [201.163437, 3180.396973], [215.180939, 4177.658691], [222.538223, 3019.358398], [247.166656, 4385.283691], [261.184235, 4736.203125], [357.278656, 6431.899902], [413.779236, 3229.093506], [446.363556, 4932.27002], [490.35379, 3740.605957], [533.445801, 5903.990723], [577.431274, 287606.65625]], "ms2_explained_intensity": 0.4218}, {"metadata": {"COMPOUND_NAME": "gamma-Glu-Cys_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "625.351000", "EXACTMASS": "624.344", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O8S/c1-17(4-9-27(37)38)20-5-6-21-28-22(11-13-32(20,21)3)31(2)12-10-19(14-18(31)15-25(28)35)33-23(29(39)40)7-8-26(36)34-24(16-43)30(41)42/h17-25,28,33,35,43H,4-16H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)(H,41,42)/t17-,18+,19?,20-,21+,22+,23+,24+,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341826", "EXTRACTSCAN": "159", "SCANS": "159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "159", "FORMULA": "C32H52N2O8S", "INCHIAUX": "WMUABNRWXLMNDV-ITTNVIFVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-004i-2930005000-8acba66a6323916da626"}, "peaks": [[52.601631, 2552.35376], [53.716091, 2552.764404], [55.054981, 5989.812988], [58.587502, 2982.481201], [58.995911, 2867.5271], [67.054916, 10735.174805], [67.482178, 6735.638184], [69.483391, 20113.367188], [70.931107, 3154.61499], [76.022087, 6742.939941], [79.054764, 6437.885742], [81.07045, 29602.957031], [83.085831, 6907.258789], [84.044991, 33257.820312], [86.990303, 5601.031738], [88.544296, 3149.280273], [91.054413, 7346.887695], [92.553864, 12826.669922], [92.739838, 3037.995361], [93.070221, 17531.642578], [95.085869, 35459.691406], [105.000931, 10799.991211], [105.070213, 25807.136719], [107.085716, 33886.09375], [109.101471, 25138.611328], [116.078362, 3457.56665], [119.004929, 3134.999756], [119.08548, 30367.658203], [121.101402, 28473.837891], [122.0271, 99708.546875], [122.035927, 5308.587891], [122.437286, 3777.588867], [123.080589, 5403.030762], [123.116966, 5919.280273], [130.049774, 76754.101562], [131.085297, 9865.416016], [133.100876, 25628.429688], [135.116699, 34971.578125], [142.031906, 28687.066406], [143.085724, 3996.911133], [145.101395, 17400.974609], [147.116531, 39236.117188], [149.132095, 23087.056641], [155.084717, 4412.761719], [157.100967, 9591.660156], [159.116211, 17556.261719], [161.132126, 33593.066406], [163.147934, 14351.407227], [169.100876, 8665.141602], [171.116394, 4275.656738], [173.13205, 6904.696289], [173.675491, 4105.810547], [175.111374, 3684.675781], [175.147949, 14743.516602], [177.128235, 3855.945312], [181.121262, 3968.283691], [183.117355, 4897.300781], [185.133911, 5085.657227], [187.147888, 13163.211914], [188.037384, 44209.320312], [189.163467, 7353.68457], [193.123016, 5551.365234], [195.137817, 7409.6875], [197.131134, 3196.063965], [199.148407, 9426.364258], [201.163589, 15528.536133], [207.137848, 4445.17627], [211.14827, 13761.731445], [213.163666, 5288.859375], [215.179062, 17960.042969], [215.388809, 3769.194092], [216.034622, 3429.508789], [221.153748, 10831.544922], [225.163635, 6529.623535], [229.158524, 6973.568359], [229.195328, 7998.579102], [233.058823, 6921.003418], [234.042465, 53489.785156], [235.169342, 4920.047363], [247.168716, 15571.300781], [251.069275, 87022.648438], [261.184204, 11946.233398], [275.201111, 9963.149414], [321.258179, 11162.881836], [339.268951, 5957.202148], [357.278259, 31392.5625], [431.343567, 4105.460449], [464.712616, 4282.209473], [468.309753, 5417.36084], [561.337341, 4881.990234], [607.340576, 112974.664062], [625.350464, 371648.375], [626.351562, 9201.451172]], "ms2_explained_intensity": 0.7396}, {"metadata": {"COMPOUND_NAME": "Glucosamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "554.368000", "EXACTMASS": "553.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51NO8/c1-16(4-7-25(36)37)19-5-6-20-26-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(26)34)31-22(14-32)27(38)28(39)24(35)15-33/h14,16-24,26-28,31,33-35,38-39H,4-13,15H2,1-3H3,(H,36,37)/t16-,17+,18?,19-,20+,21+,22+,23-,24-,26+,27-,28-,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341827", "EXTRACTSCAN": "160", "SCANS": "160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "160", "FORMULA": "C30H51NO8", "INCHIAUX": "BNAWENSYELIVBU-VQYLLEJZSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0w2i-2910050000-4dd4784fedb6b2997fa1"}, "peaks": [[53.838531, 2767.916748], [55.055019, 6185.341797], [59.595119, 14086.248047], [60.04517, 16866.335938], [61.59634, 21968.865234], [67.054764, 11430.899414], [69.034317, 3299.581055], [69.070534, 5570.229004], [70.065613, 4190.001953], [72.04509, 32907.796875], [72.081352, 8063.88916], [77.561417, 2626.280762], [79.054863, 7829.167969], [80.049759, 4847.671875], [81.066673, 3189.058838], [81.070473, 31992.509766], [83.085777, 9072.354492], [84.044899, 53365.960938], [85.028816, 14059.526367], [85.065041, 3961.835693], [91.054611, 9202.25], [92.553123, 14416.033203], [93.070343, 27878.375], [95.086029, 45070.796875], [96.044724, 10124.824219], [97.028374, 7372.80957], [98.06044, 10181.46582], [99.044434, 4691.854492], [101.059837, 3889.648193], [102.05526, 5070.202148], [105.070099, 27742.087891], [107.085716, 45535.621094], [108.04464, 3840.492676], [109.064789, 3445.594727], [109.101379, 45387.421875], [114.054993, 12387.072266], [117.069603, 3705.879883], [119.085602, 41401.800781], [121.100983, 39502.410156], [122.872932, 3366.12793], [123.080597, 6149.296387], [123.116478, 4613.293457], [126.054817, 31468.041016], [127.038803, 9816.546875], [127.074837, 4437.425781], [131.085373, 14104.969727], [133.101028, 40202.695312], [135.080627, 4004.994629], [135.116669, 35700.132812], [144.065399, 51890.710938], [145.101059, 23142.677734], [147.116592, 57635.046875], [149.095428, 4347.091309], [149.132401, 39152.277344], [153.0905, 3646.064941], [157.10025, 3835.958008], [159.116806, 21128.503906], [161.132294, 42908.851562], [162.061905, 6310.584473], [162.07576, 282376.875], [162.089767, 7853.717773], [162.56514, 3521.965088], [163.111847, 4957.376953], [163.147949, 23864.65625], [165.126938, 3279.789062], [167.106873, 4704.239258], [169.10112, 7298.566406], [171.116623, 4103.047852], [173.132202, 13515.861328], [175.111069, 6297.294434], [175.147461, 17137.722656], [177.127579, 3986.952881], [178.636063, 4161.728516], [179.023468, 3076.808838], [180.086273, 99905.15625], [181.121582, 5029.98877], [183.117264, 5199.273438], [185.132309, 9234.895508], [187.147736, 15160.587891], [189.127411, 4435.958984], [189.164139, 8869.084961], [193.12233, 11741.619141], [195.137756, 9951.828125], [199.147873, 6897.297852], [201.162964, 27192.421875], [203.142014, 3889.162842], [203.178604, 7023.541016], [207.137695, 9144.597656], [209.153915, 4123.711914], [211.148178, 17065.619141], [213.164276, 3470.570801], [215.144043, 3854.125], [215.178864, 28886.107422], [217.194702, 7602.502441], [221.15329, 14471.476562], [223.169037, 4162.752441], [225.163467, 8905.826172], [229.158371, 10116.793945], [229.194748, 12149.006836], [235.168869, 7407.586914], [243.17421, 7306.149902], [243.212021, 5014.305176], [247.168701, 25846.703125], [249.185349, 4199.696777], [261.184998, 29899.109375], [275.200195, 14583.941406], [301.209137, 4113.418945], [311.27243, 9835.265625], [321.256561, 8391.438477], [339.268311, 10297.617188], [357.278229, 81901.273438], [445.379578, 6404.758789], [446.361115, 6464.333984], [463.323517, 3679.302246], [463.389282, 24682.794922], [518.345093, 9964.332031], [536.357178, 300730.09375], [554.367554, 423529.3125]], "ms2_explained_intensity": 0.7963}, {"metadata": {"COMPOUND_NAME": "glutathione_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "682.373000", "EXACTMASS": "681.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H55N3O9S/c1-18(4-9-28(40)41)21-5-6-22-30-23(11-13-34(21,22)3)33(2)12-10-20(14-19(33)15-26(30)38)36-24(32(45)46)7-8-27(39)37-25(17-47)31(44)35-16-29(42)43/h18-26,30,36,38,47H,4-17H2,1-3H3,(H,35,44)(H,37,39)(H,40,41)(H,42,43)(H,45,46)/t18-,19+,20?,21-,22+,23+,24?,25?,26-,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341828", "EXTRACTSCAN": "161", "SCANS": "161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "161", "FORMULA": "C34H55N3O9S", "INCHIAUX": "QSVYBVKOMRMRKW-WQCOGQBBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring2][C][N][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch2][Branch1][C][C][C@H1][Ring2][Ring1][S][C][C][C@][Ring2][Ring2][#Branch1][Ring2][Ring2][Ring2][C]", "SPLASH": "splash10-01sl-4911003000-f4bff23ce4dd1c469206"}, "peaks": [[50.674591, 2803.308105], [56.628891, 2546.918701], [57.025478, 2512.236328], [68.3517, 3236.595703], [76.022087, 12683.302734], [81.070198, 5718.507324], [87.314247, 3220.846924], [91.454323, 3245.04834], [92.55349, 18927.146484], [93.069946, 3460.134521], [95.085739, 5387.22168], [105.070663, 4373.783691], [107.085587, 7198.771484], [109.101173, 4159.770508], [116.0168, 3987.494629], [116.42173, 3136.584473], [119.085632, 4429.729492], [119.54689, 3129.944336], [121.101196, 4714.060547], [130.049393, 9160.920898], [133.100769, 7069.88623], [135.116684, 5208.861328], [142.032227, 10368.49707], [144.010849, 3890.991455], [145.100494, 3807.884033], [147.116455, 9505.634766], [149.132507, 4370.435547], [161.132812, 5029.699219], [162.021957, 23054.419922], [179.048615, 24206.716797], [200.136795, 3059.269043], [233.057968, 9102.086914], [245.058456, 7770.683105], [308.090271, 13429.533203], [321.256531, 5863.571289], [357.277313, 5004.858887], [421.339905, 9090.12207], [664.359314, 17316.238281], [682.372742, 39889.6875]], "ms2_explained_intensity": 0.728}, {"metadata": {"COMPOUND_NAME": "Homocysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.325000", "EXACTMASS": "509.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H47NO5S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22(10-13-35)26(33)34/h16-23,25,29-30,35H,4-15H2,1-3H3,(H,31,32)(H,33,34)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341829", "EXTRACTSCAN": "162", "SCANS": "162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "162", "FORMULA": "C28H47NO5S", "INCHIAUX": "HLLVLALKYPHCRR-DFEKLDILSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-06rf-2921110000-8da66b7a9bb1acc9a8b4"}, "peaks": [[54.701439, 14448.863281], [55.054989, 8604.240234], [56.050091, 8940.015625], [56.70253, 13185.647461], [59.049519, 2694.40332], [67.054878, 20846.625], [67.173653, 2691.311279], [69.070587, 7651.69873], [78.852898, 2571.076416], [79.054947, 17109.916016], [81.070412, 54924.136719], [83.049454, 4376.602051], [83.086014, 18934.607422], [85.065269, 5351.32373], [90.037697, 107571.304688], [91.054771, 16168.668945], [92.553047, 19067.183594], [93.070351, 45883.550781], [95.08593, 67100.875], [97.101677, 2747.839844], [99.044342, 10206.238281], [101.060059, 9677.095703], [105.070084, 57246.382812], [107.085861, 68729.875], [109.065102, 4119.668945], [109.101349, 75954.703125], [115.074333, 3278.254883], [117.070084, 4150.151367], [118.032211, 32090.851562], [119.077751, 4941.330566], [119.085747, 59832.871094], [119.723503, 2901.925537], [121.065063, 3433.92749], [121.101311, 71692.90625], [122.287987, 3300.507568], [123.080292, 11744.574219], [123.116882, 10961.775391], [127.075203, 7546.396973], [131.085556, 21061.189453], [133.101089, 67574.179688], [135.080246, 5461.210938], [135.116776, 70918.570312], [136.042511, 241379.71875], [137.095474, 4233.155273], [137.133286, 4584.144531], [143.084656, 6128.078125], [145.100922, 30245.304688], [146.10881, 3329.967773], [147.079895, 3700.81665], [147.116653, 84826.0], [149.096008, 10625.287109], [149.132324, 60650.441406], [153.091263, 7366.332031], [155.086472, 3376.10376], [157.101257, 12698.78125], [159.116821, 34520.113281], [161.096039, 5908.459961], [161.132202, 69345.359375], [163.111526, 8018.505859], [163.147568, 42753.683594], [165.091522, 4588.285156], [167.106552, 9269.580078], [169.100906, 10200.803711], [171.116699, 10228.419922], [173.131714, 21469.425781], [175.11174, 10621.335938], [175.14801, 38511.832031], [177.127701, 11620.27832], [177.164154, 10069.280273], [179.106125, 7695.721191], [179.624527, 2762.635254], [181.121887, 8160.717773], [183.116699, 14013.556641], [185.132141, 13962.420898], [187.147827, 26430.404297], [189.127075, 7307.647461], [189.163528, 11514.864258], [193.122162, 17734.289062], [195.137924, 23163.828125], [196.124542, 3611.566162], [197.131866, 9680.370117], [199.148102, 12442.058594], [201.163513, 37479.523438], [203.14357, 7697.820801], [203.17923, 14867.683594], [207.137558, 17316.869141], [209.153763, 4860.781738], [211.147797, 30461.476562], [213.163315, 5955.594238], [215.145737, 6346.652344], [215.179092, 51324.589844], [217.159134, 3848.042236], [217.194824, 10526.283203], [221.152969, 27701.958984], [223.169983, 3320.383301], [225.163666, 15052.039062], [227.179367, 5836.32959], [229.158722, 13462.8125], [229.194214, 17583.515625], [233.153732, 5976.661621], [235.169342, 14293.533203], [239.179474, 8304.604492], [243.174225, 5383.309082], [243.210648, 12875.171875], [247.169052, 50692.855469], [249.185928, 9961.905273], [255.210541, 3922.052979], [257.189697, 5056.706543], [257.225494, 6246.777344], [261.184509, 35270.972656], [263.202026, 3546.9729], [275.19986, 30641.390625], [289.215363, 4368.008301], [311.273376, 12884.646484], [315.232117, 3829.352051], [321.255615, 21514.316406], [339.265533, 25995.921875], [355.26059, 4250.463379], [357.278076, 185833.34375], [388.302124, 20904.5], [446.307098, 11559.616211], [464.321167, 3351.333008], [474.303497, 13824.834961], [492.313416, 274812.34375], [510.324127, 258382.671875]], "ms2_explained_intensity": 0.8933}, {"metadata": {"COMPOUND_NAME": "Homocysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.324000", "EXACTMASS": "509.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H47NO5S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22(10-13-35)26(33)34/h16-23,25,29-30,35H,4-15H2,1-3H3,(H,31,32)(H,33,34)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341830", "EXTRACTSCAN": "163", "SCANS": "163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "163", "FORMULA": "C28H47NO5S", "INCHIAUX": "HLLVLALKYPHCRR-DFEKLDILSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-08g0-2922020000-123384f51ce3040d508a"}, "peaks": [[55.055019, 238291.296875], [56.050159, 363289.71875], [56.70261, 749376.4375], [57.719219, 91757.367188], [60.507851, 78306.898438], [67.054993, 632834.25], [69.070473, 204089.828125], [73.01136, 149054.40625], [77.32341, 95865.617188], [79.054688, 410547.03125], [81.070457, 1638620.375], [83.085968, 512432.59375], [85.065269, 335650.0625], [90.031929, 149311.546875], [90.037697, 4585861.0], [90.042343, 99026.96875], [91.054588, 473270.84375], [92.549263, 415644.84375], [92.55555, 159993.359375], [93.070297, 1515902.125], [95.08593, 1964521.625], [95.091682, 77853.148438], [99.044479, 233958.65625], [101.060127, 296481.5], [104.095337, 90891.34375], [105.07016, 1161929.5], [107.085793, 1851234.0], [109.065063, 165394.9375], [109.101318, 2068236.75], [109.108063, 180807.484375], [116.167961, 103191.546875], [117.069923, 143702.421875], [118.032272, 1875736.375], [119.085609, 2049266.75], [121.10125, 1728894.75], [123.08033, 197528.5625], [123.116814, 425321.3125], [127.074913, 211664.84375], [131.085678, 500564.71875], [133.100983, 2061261.375], [135.080353, 119025.210938], [135.11673, 2228980.5], [136.042542, 10520844.0], [137.096008, 144458.21875], [137.132645, 177542.3125], [141.091217, 187376.890625], [143.084976, 207515.40625], [145.100937, 1074133.625], [147.116577, 2976958.25], [149.095749, 306320.65625], [149.132339, 1926760.875], [153.090881, 230724.125], [155.084808, 157400.40625], [157.101273, 375740.78125], [159.116806, 1043430.3125], [160.311172, 112092.171875], [161.095535, 171727.546875], [161.132248, 2480790.5], [163.111389, 219355.203125], [163.148056, 1234317.5], [165.091476, 163611.015625], [167.105988, 181847.890625], [169.101227, 397823.53125], [171.116821, 302156.375], [173.132111, 690804.0625], [175.111786, 315259.28125], [175.147858, 1142426.75], [177.127472, 172606.53125], [177.163971, 281038.65625], [179.106369, 177418.40625], [181.100937, 137099.125], [181.121857, 333339.0625], [183.117279, 322887.53125], [185.132431, 371255.5], [187.147797, 810134.125], [189.126862, 250792.53125], [189.163589, 648952.5], [193.122421, 992010.1875], [195.137436, 649223.4375], [196.123672, 131353.640625], [197.132797, 155931.75], [199.148361, 300961.5], [201.163391, 1652991.375], [203.142822, 304548.8125], [203.179657, 441164.375], [207.137054, 592274.375], [209.153519, 300259.625], [211.147644, 938348.875], [213.164429, 164101.984375], [215.178909, 1717974.125], [216.246063, 117607.617188], [217.194672, 406016.4375], [221.153397, 1052663.375], [223.16835, 232861.046875], [225.163116, 614579.375], [229.158829, 518486.90625], [229.194229, 628778.5625], [235.169189, 664193.125], [239.179428, 245193.34375], [243.174622, 380688.78125], [243.21077, 442544.3125], [247.169052, 1513361.0], [249.184448, 289038.21875], [257.190826, 209886.59375], [257.225494, 243398.8125], [261.184509, 1605314.0], [275.199921, 837165.625], [289.217041, 142577.703125], [293.011719, 123631.515625], [301.216461, 196416.078125], [311.272156, 910998.5], [315.232483, 113865.703125], [321.256531, 920395.375], [339.267883, 1013959.5], [357.278076, 9690018.0], [492.313019, 1379384.125], [510.160767, 129914.671875], [510.324188, 15276849.0]], "ms2_explained_intensity": 0.8289}, {"metadata": {"COMPOUND_NAME": "Homocysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "532.306000", "EXACTMASS": "509.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H47NO5S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22(10-13-35)26(33)34/h16-23,25,29-30,35H,4-15H2,1-3H3,(H,31,32)(H,33,34)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341831", "EXTRACTSCAN": "164", "SCANS": "164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "164", "FORMULA": "C28H47NO5S", "INCHIAUX": "HLLVLALKYPHCRR-DFEKLDILSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-0000290000-f0e3690c9ca7fadc16a5"}, "peaks": [[52.147949, 3435.372803], [57.143581, 7340.541504], [57.484959, 3179.064697], [59.1418, 9579.413086], [59.144989, 88157.0], [66.521271, 3033.700928], [70.494881, 3237.871826], [92.548843, 13004.138672], [92.555122, 11847.539062], [98.411423, 3457.630859], [110.891418, 4105.049316], [133.073883, 9134.350586], [158.024353, 39384.710938], [177.136978, 3756.672363], [394.255371, 3782.88208], [397.270691, 82449.5625], [414.254608, 4022.956543], [414.297058, 312431.5625], [432.307129, 43125.429688], [440.312714, 93747.523438], [458.327576, 5591.401855], [514.295349, 176204.03125], [532.305908, 1637906.625], [532.470398, 9186.764648], [533.312805, 5671.106934]], "ms2_explained_intensity": 0.3002}, {"metadata": {"COMPOUND_NAME": "Hydrazine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "407.326000", "EXACTMASS": "406.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H42N2O3/c1-14(4-7-21(28)29)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26-25)12-15(23)13-20(22)27/h14-20,22,26-27H,4-13,25H2,1-3H3,(H,28,29)/t14-,15+,16?,17-,18+,19+,20-,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341832", "EXTRACTSCAN": "165", "SCANS": "165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "165", "FORMULA": "C24H42N2O3", "INCHIAUX": "CMLFOLAHSUCHJD-XYHWQZJYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Ring1][N][N][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0a4i-2944300000-914c717b0ad4dfff407f"}, "peaks": [[55.05484, 2898550.5], [64.687088, 649005.8125], [67.055054, 5640151.0], [69.070312, 2277733.75], [76.993378, 701061.9375], [79.05484, 4623207.5], [81.070396, 16975440.0], [83.08606, 5505195.5], [84.884033, 733509.9375], [85.065018, 2604343.0], [91.054619, 3838480.25], [92.551811, 5167082.0], [92.743073, 666759.125], [93.070442, 10976102.0], [95.080582, 1367275.25], [95.085968, 19425344.0], [97.101219, 1291425.125], [99.044243, 2760829.5], [101.059753, 2903329.75], [105.064087, 1178676.625], [105.070221, 13001322.0], [107.079208, 1046945.875], [107.085838, 20521580.0], [109.064774, 1268275.625], [109.101463, 25103960.0], [110.178459, 750327.625], [111.779846, 862515.0625], [117.06958, 1326521.75], [119.08567, 21821662.0], [121.093193, 1173975.75], [121.101311, 18802132.0], [123.080406, 2115740.0], [123.1166, 4782764.0], [127.07518, 2405637.5], [131.085739, 5013027.5], [133.091537, 1203136.5], [133.101181, 21459068.0], [135.080444, 1839074.5], [135.116745, 21110624.0], [137.095169, 781157.125], [137.132004, 2250394.25], [139.074829, 854257.6875], [141.090668, 1017880.1875], [143.085281, 1918516.625], [145.101013, 10573145.0], [147.080841, 1023078.25], [147.116638, 30173864.0], [149.09584, 3065713.75], [149.132294, 19126504.0], [151.07515, 864244.1875], [153.090622, 2176370.75], [157.101089, 2673655.0], [159.079239, 904758.9375], [159.116791, 11100599.0], [161.096115, 2065905.25], [161.132248, 23160626.0], [163.111099, 2887016.5], [163.147781, 11817014.0], [165.08992, 1149636.125], [165.127548, 916608.5], [167.106079, 3551910.75], [169.100998, 2829519.5], [171.116776, 2065699.375], [173.132111, 7414186.0], [175.111404, 3332091.25], [175.147827, 13018519.0], [177.127304, 2283272.5], [177.163193, 2428733.0], [179.106476, 1427940.625], [181.121902, 4716362.0], [183.116364, 3033749.0], [183.717911, 833781.6875], [185.132309, 3840271.25], [187.112274, 1742769.0], [187.147873, 8361110.0], [189.126877, 2720667.5], [189.163544, 7412243.0], [191.106079, 971233.3125], [193.122314, 8709173.0], [195.137619, 8733543.0], [196.124374, 1362693.875], [197.132324, 2145919.25], [199.147354, 1578827.875], [201.126923, 888672.3125], [201.145157, 998783.25], [201.163574, 13878972.0], [202.803726, 880693.125], [203.143448, 2462183.25], [203.179993, 5471590.0], [205.158768, 1683756.5], [207.137344, 7280372.5], [209.153534, 2181944.0], [211.147827, 8310069.0], [213.1633, 1667894.125], [215.144852, 1293665.75], [215.179016, 17277094.0], [217.157562, 963638.625], [217.194336, 4298710.0], [221.153275, 10255417.0], [223.169159, 3091523.5], [225.163376, 6285686.0], [227.177094, 1126719.625], [229.159134, 6381416.5], [229.194717, 7554962.5], [233.15358, 2545284.5], [235.168945, 7846601.0], [239.179001, 1905262.125], [241.195648, 927067.0625], [243.173599, 3571990.25], [243.209564, 5615546.0], [247.168808, 16291660.0], [249.184784, 5860830.5], [257.190002, 1900774.125], [257.225189, 1425340.625], [261.184204, 19353444.0], [263.200317, 5094840.5], [265.219299, 1003336.25], [275.200378, 8696863.0], [289.214813, 1913734.5], [295.242767, 1245457.125], [297.256836, 1245002.625], [301.216644, 1233596.875], [311.273193, 10101801.0], [321.257172, 9880708.0], [328.549561, 1132467.375], [339.267487, 11480722.0], [357.278168, 136185088.0], [389.315643, 6802109.5], [407.326263, 156960384.0]], "ms2_explained_intensity": 0.8155}, {"metadata": {"COMPOUND_NAME": "Hydrazine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "407.326000", "EXACTMASS": "406.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H42N2O3/c1-14(4-7-21(28)29)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26-25)12-15(23)13-20(22)27/h14-20,22,26-27H,4-13,25H2,1-3H3,(H,28,29)/t14-,15+,16?,17-,18+,19+,20-,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341833", "EXTRACTSCAN": "166", "SCANS": "166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "166", "FORMULA": "C24H42N2O3", "INCHIAUX": "CMLFOLAHSUCHJD-XYHWQZJYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Ring1][N][N][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-000i-2928000000-dbc6a79aed9b8471b6f7"}, "peaks": [[54.508419, 396450.4375], [55.055149, 1321623.25], [67.055008, 2437220.0], [69.07058, 1161650.875], [74.09581, 432840.375], [77.678978, 477275.15625], [79.054848, 2564492.5], [79.195969, 419129.46875], [79.444702, 410274.0625], [80.417389, 483447.21875], [81.070503, 10474741.0], [83.08606, 3115490.25], [85.065422, 1372980.25], [91.054733, 3004507.75], [92.547813, 1088379.875], [92.554001, 2389656.75], [93.07029, 9180145.0], [95.085983, 12024409.0], [97.065437, 471162.125], [99.044441, 1689195.375], [101.060013, 2459904.5], [105.070183, 9629381.0], [107.08577, 12873580.0], [109.064987, 1095035.0], [109.101433, 12226108.0], [117.070503, 805279.9375], [119.08564, 12600843.0], [121.101273, 11864461.0], [122.096947, 656287.625], [123.079933, 553329.9375], [123.11702, 2371074.25], [127.075684, 1420671.25], [131.085083, 3511071.5], [133.065247, 593664.0], [133.100983, 10903529.0], [135.08078, 634726.25], [135.116684, 12684892.0], [135.126175, 939178.125], [137.096649, 934360.25], [141.090454, 662514.0], [143.085739, 525713.625], [144.255463, 577080.4375], [145.101028, 5836822.0], [147.116638, 14941939.0], [149.096237, 1693603.25], [149.132278, 10069719.0], [153.091232, 1509686.375], [155.085373, 682900.125], [157.101593, 2022504.0], [159.116592, 6761877.5], [161.09642, 1084858.0], [161.132263, 10058284.0], [163.111664, 846561.875], [163.147842, 5197780.0], [165.09108, 572165.0625], [165.126862, 507849.09375], [167.106689, 2980283.75], [169.101212, 1547627.875], [171.116867, 1484078.875], [173.132538, 4780821.5], [175.112198, 1659059.0], [175.147751, 7225330.5], [177.127396, 1903213.75], [177.163528, 1124079.625], [181.122147, 2131237.75], [183.116653, 1283409.875], [185.13208, 2435421.0], [187.147842, 3790085.25], [189.127655, 1239459.625], [189.16391, 2676650.0], [191.143341, 743739.0625], [193.122223, 2860349.75], [195.137787, 3207515.5], [197.132965, 1101314.625], [199.148239, 1759829.0], [201.163513, 5270895.0], [203.142029, 895091.5], [203.179886, 1968958.625], [205.125076, 581512.125], [205.158356, 559786.875], [207.137833, 1863857.875], [209.153854, 826596.125], [211.148636, 3489195.0], [213.163116, 1221903.75], [215.179123, 7729452.5], [217.158142, 601137.3125], [217.194733, 1645724.875], [221.152954, 4817867.5], [223.168427, 901721.75], [225.164124, 1546447.875], [227.180908, 579145.6875], [229.158112, 1766931.875], [229.194458, 2490587.25], [232.888016, 546373.3125], [233.152893, 705767.75], [235.168762, 2136961.75], [239.178101, 681462.6875], [243.175125, 1136703.125], [243.209671, 2813228.0], [247.168823, 5788821.0], [249.184998, 2841511.25], [261.184814, 4049359.5], [263.200653, 2745145.0], [273.185059, 524982.375], [275.200012, 3792998.75], [287.201019, 1026122.6875], [301.215393, 1856966.625], [311.271912, 671600.5625], [313.217896, 648811.25], [315.231262, 1131751.625], [321.25766, 2778026.5], [324.360565, 575529.9375], [339.266663, 3888732.75], [355.262115, 1457609.75], [357.278107, 33224780.0], [371.305664, 1932317.75], [372.28891, 8344764.0], [389.315491, 138673248.0], [407.326019, 18962684.0], [425.334778, 2096060.75], [425.424988, 588690.625]], "ms2_explained_intensity": 0.9345}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.384000", "EXACTMASS": "499.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49N3O3/c1-19(5-8-27(35)36)23-6-7-24-28-25(10-13-30(23,24)3)29(2)12-9-22(15-20(29)16-26(28)34)33(4)14-11-21-17-31-18-32-21/h17-20,22-26,28,34H,5-16H2,1-4H3,(H,31,32)(H,35,36)/t19-,20+,22?,23-,24+,25+,26-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341834", "EXTRACTSCAN": "167", "SCANS": "167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "167", "FORMULA": "C30H49N3O3", "INCHIAUX": "UNBRXACGGHQEKI-RWZVJDTPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0udi-2700090000-3ff6b083953fc66fd260"}, "peaks": [[53.81982, 6566.984375], [55.817989, 23185.490234], [55.821049, 187695.96875], [60.92894, 4732.088867], [67.05484, 16198.108398], [67.174583, 4767.262207], [68.050102, 17712.296875], [68.058327, 6045.047363], [69.053383, 4865.322266], [69.07045, 5725.515625], [79.054733, 8996.150391], [80.05014, 5197.053711], [81.070503, 32551.433594], [82.073792, 11660.014648], [83.086021, 11568.458984], [85.065247, 7945.734375], [90.749634, 4543.687988], [91.054703, 9537.558594], [92.058037, 8116.962402], [92.551643, 25578.044922], [93.070183, 25049.09375], [94.073647, 11738.161133], [95.085907, 43403.796875], [96.089211, 26227.158203], [97.076393, 270704.25], [98.073341, 14664.001953], [98.079613, 85473.867188], [99.083, 7377.447754], [101.059608, 10177.076172], [105.070152, 27941.076172], [106.073502, 14096.875977], [106.320213, 4379.64502], [107.085876, 36374.660156], [108.088913, 17846.519531], [109.067123, 3202.826416], [109.076248, 742281.8125], [109.092453, 8038.085449], [109.101196, 43393.582031], [110.073112, 25316.433594], [110.079567, 336416.4375], [110.104691, 32144.201172], [111.076302, 8247.485352], [111.083031, 31007.851562], [119.0858, 37719.84375], [120.089203, 25811.720703], [121.093407, 6536.40332], [121.101097, 33398.664062], [122.104584, 21393.158203], [123.116882, 8984.732422], [124.086769, 8223.50293], [124.120956, 4419.208008], [125.595169, 8902.144531], [126.102547, 742611.8125], [127.106262, 301964.53125], [128.10939, 21255.701172], [131.085342, 8091.186035], [132.088959, 9224.473633], [133.101501, 32202.710938], [134.10408, 28655.439453], [135.107452, 7669.3125], [135.116974, 21682.164062], [136.120132, 21284.976562], [145.10112, 10398.65918], [146.104599, 13541.225586], [147.11705, 34558.804688], [148.120148, 32237.0625], [149.122162, 6625.267578], [149.132217, 14713.1875], [150.135864, 17285.488281], [151.138947, 4818.15625], [157.101486, 9917.700195], [159.116837, 20562.53125], [160.12001, 17456.042969], [161.132248, 19566.990234], [162.136017, 20492.712891], [164.150681, 9693.328125], [168.993225, 5301.057129], [173.132568, 9734.353516], [174.136459, 10226.344727], [175.148041, 5026.893066], [176.151947, 8578.167969], [185.13179, 5279.750488], [186.135757, 6196.352051], [187.147186, 6973.541016], [188.15065, 7344.590332], [201.16304, 7148.784668], [212.152039, 10898.328125], [215.179031, 5732.635254], [216.183685, 10425.47168], [230.16243, 5104.166992], [248.172455, 5987.540527], [248.430359, 4760.160645], [248.985977, 6270.214844], [272.147827, 5486.23584], [276.202087, 5744.628906], [388.311737, 8241.251953], [457.567169, 5465.411133], [482.370758, 9279.344727], [484.379791, 140278.734375], [500.373444, 7460.794434], [502.23407, 24477.919922], [502.389801, 3642391.25], [502.543182, 22986.716797]], "ms2_explained_intensity": 0.3394}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.385000", "EXACTMASS": "499.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49N3O3/c1-19(5-8-27(35)36)23-6-7-24-28-25(10-13-30(23,24)3)29(2)12-9-22(15-20(29)16-26(28)34)33(4)14-11-21-17-31-18-32-21/h17-20,22-26,28,34H,5-16H2,1-4H3,(H,31,32)(H,35,36)/t19-,20+,22?,23-,24+,25+,26-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341835", "EXTRACTSCAN": "168", "SCANS": "168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "168", "FORMULA": "C30H49N3O3", "INCHIAUX": "UNBRXACGGHQEKI-RWZVJDTPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0udi-1900070000-6a440d448a8a7d89a587"}, "peaks": [[51.770061, 25232.986328], [52.07674, 26272.523438], [55.055, 47114.394531], [55.568611, 24063.738281], [55.59515, 135318.765625], [55.598171, 1052517.375], [63.23082, 31778.488281], [67.054993, 149538.03125], [68.050194, 210414.34375], [69.070419, 42104.230469], [79.054893, 100283.789062], [81.070412, 373544.375], [82.065483, 50657.550781], [83.086052, 130237.054688], [85.065392, 47883.378906], [91.054779, 91474.039062], [92.554153, 95689.742188], [93.070297, 307087.21875], [95.085854, 437394.96875], [96.068802, 35455.011719], [97.070107, 57302.296875], [97.076439, 1586797.875], [97.081261, 21584.125], [99.044563, 63509.621094], [101.059937, 57477.933594], [105.070236, 285169.9375], [107.085869, 405209.5], [109.076286, 9346260.0], [109.091797, 38845.578125], [109.101242, 444770.28125], [116.097961, 29127.554688], [119.085602, 369222.78125], [121.101196, 370283.28125], [123.116791, 106934.34375], [125.093552, 58660.085938], [126.102623, 8807233.0], [127.075302, 38667.597656], [127.446373, 30728.785156], [131.085449, 130824.898438], [133.101089, 450353.0], [135.080002, 39366.921875], [135.116714, 349929.0], [143.085526, 55913.179688], [145.100952, 250110.5625], [147.116714, 588456.8125], [149.095856, 34934.421875], [149.132156, 286223.5], [153.091187, 37666.695312], [155.084076, 37647.757812], [157.101257, 37695.710938], [159.11676, 217814.25], [161.132248, 337654.0625], [163.11203, 44166.417969], [163.147812, 140511.234375], [167.106339, 35767.484375], [169.101379, 64584.949219], [171.117188, 41238.039062], [173.132278, 97522.882812], [175.111542, 43520.140625], [175.148224, 140646.3125], [177.127823, 34561.8125], [185.132294, 98683.304688], [187.148071, 161159.609375], [189.1633, 39926.621094], [193.121735, 68735.554688], [195.138474, 48464.175781], [197.132477, 46049.835938], [199.148697, 51702.027344], [201.163361, 133984.84375], [203.142792, 43239.398438], [207.137894, 75680.554688], [211.148193, 118163.59375], [215.178909, 102808.039062], [221.153473, 101365.6875], [225.162735, 69215.914062], [229.195862, 36443.445312], [235.168457, 42319.597656], [243.174667, 35587.070312], [247.169617, 122648.070312], [261.18457, 130690.171875], [321.258423, 44330.03125], [357.277191, 97959.929688], [357.558899, 31578.255859], [431.576172, 35408.4375], [482.373169, 129763.882812], [500.383972, 19990628.0], [500.50528, 115347.226562], [500.536011, 137371.5625], [500.579315, 66877.578125], [501.387268, 42741.238281]], "ms2_explained_intensity": 0.563}, {"metadata": {"COMPOUND_NAME": "methylhistidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "544.374000", "EXACTMASS": "543.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H49N3O5/c1-18(5-8-27(36)37)22-6-7-23-28-24(10-12-31(22,23)3)30(2)11-9-20(13-19(30)14-26(28)35)33-25(29(38)39)15-21-16-32-17-34(21)4/h16-20,22-26,28,33,35H,5-15H2,1-4H3,(H,36,37)(H,38,39)/t18-,19+,20?,22-,23+,24+,25+,26-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341836", "EXTRACTSCAN": "169", "SCANS": "169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "169", "FORMULA": "C31H49N3O5", "INCHIAUX": "WDDIOJWWHCXOTH-QWUGZJLGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-002f-5600190000-de04ca31ad0eb35bfc7c"}, "peaks": [[52.765221, 2010.619629], [58.484581, 3349.373291], [60.019691, 2625.543945], [60.485729, 4578.125], [61.398319, 2485.259033], [79.565781, 2514.940186], [79.993477, 2502.424805], [83.060806, 10666.572266], [92.55191, 19524.724609], [96.068588, 9778.522461], [97.076447, 44424.550781], [109.076241, 27621.150391], [110.071739, 4773.777832], [110.796516, 2980.580566], [124.086983, 42992.078125], [126.102661, 12874.266602], [149.132812, 3185.392578], [153.065994, 16066.248047], [155.014221, 3288.128418], [170.091949, 18034.150391], [209.954086, 2807.288818], [315.014587, 3242.30249], [390.722382, 3206.25293], [482.372681, 28744.982422], [500.382538, 4591.337402], [526.363831, 56324.566406], [544.374023, 111708.289062]], "ms2_explained_intensity": 0.6472}, {"metadata": {"COMPOUND_NAME": "methylhistidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "544.374000", "EXACTMASS": "543.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H49N3O5/c1-18(5-8-27(36)37)22-6-7-23-28-24(10-12-31(22,23)3)30(2)11-9-20(13-19(30)14-26(28)35)33-25(29(38)39)15-21-16-32-17-34(21)4/h16-20,22-26,28,33,35H,5-15H2,1-4H3,(H,36,37)(H,38,39)/t18-,19+,20?,22-,23+,24+,25+,26-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341837", "EXTRACTSCAN": "170", "SCANS": "170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "170", "FORMULA": "C31H49N3O5", "INCHIAUX": "WDDIOJWWHCXOTH-QWUGZJLGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0006-4800290000-80e242825c06191406f0"}, "peaks": [[53.596958, 23671.978516], [55.598061, 5247.36377], [56.050072, 6347.141602], [58.48465, 14194.014648], [60.48254, 11100.199219], [60.485889, 74835.828125], [67.055092, 4645.033691], [67.569122, 4628.606934], [68.050133, 4646.047852], [70.065331, 4777.491211], [77.210167, 4406.689941], [79.05484, 6597.851562], [81.07048, 11365.012695], [81.848763, 4998.177246], [82.408493, 4739.458984], [83.060944, 103741.289062], [83.08564, 4617.625488], [91.054527, 5775.141602], [92.552727, 23959.259766], [93.070183, 11308.407227], [95.060951, 24535.269531], [95.085991, 13536.81543], [96.068588, 181290.140625], [97.076447, 398636.65625], [97.081459, 6519.514648], [105.070091, 12495.210938], [106.064934, 6871.907715], [107.085876, 23186.210938], [109.076286, 396445.6875], [109.083946, 11761.069336], [109.101807, 8402.954102], [110.071663, 51316.117188], [119.085587, 11174.616211], [121.101189, 10532.914062], [123.055237, 8426.333008], [123.11692, 5452.778809], [124.073807, 6824.069824], [124.086983, 508778.78125], [125.071159, 14548.271484], [125.094582, 21871.765625], [125.681717, 4682.65625], [126.102608, 225261.328125], [131.551941, 4824.509766], [133.10144, 10596.824219], [135.055267, 9335.104492], [135.116745, 11987.863281], [141.06575, 21506.892578], [145.100876, 7183.890137], [147.116776, 19826.037109], [149.133347, 8078.692871], [153.06572, 180234.734375], [159.11673, 7091.083984], [161.132584, 8594.839844], [170.092255, 86663.007812], [201.163986, 8209.869141], [211.148285, 7076.388672], [215.17952, 5519.345703], [247.170303, 11814.301758], [270.044189, 5249.715332], [275.330963, 5067.950195], [283.905151, 4676.98291], [311.144989, 5083.919922], [357.280151, 7938.512207], [386.304565, 18171.207031], [464.364594, 8087.926758], [482.300781, 6939.94043], [482.373444, 459944.0625], [500.383789, 118816.085938], [508.351929, 12454.419922], [526.363464, 242220.6875], [544.37384, 1399097.625]], "ms2_explained_intensity": 0.6741}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.335000", "EXACTMASS": "465.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C27H47NO3S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-14-32-4)15-18(26)16-23(25)29/h17-23,25,28-29H,5-16H2,1-4H3,(H,30,31)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341838", "EXTRACTSCAN": "171", "SCANS": "171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "171", "FORMULA": "C27H47NO3S", "INCHIAUX": "CMSOEYHOMZHNPU-IGGACKMISA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-014i-4821900000-a8dfdcb15ff4263ad2d8"}, "peaks": [[51.81216, 6875.354492], [51.81477, 63986.910156], [55.055, 10699.391602], [59.061111, 3527.572998], [61.011509, 14712.628906], [67.055, 24467.566406], [69.070534, 8429.59082], [75.026802, 6843.012207], [76.192192, 2782.0979], [76.901047, 3068.504883], [79.055061, 16361.510742], [79.059273, 2773.6875], [81.070427, 60975.546875], [83.086021, 21659.306641], [85.065338, 10788.307617], [89.848824, 2548.602051], [90.037827, 3267.809082], [91.054779, 16069.793945], [91.087067, 17213.111328], [92.053284, 119809.078125], [92.552727, 14083.586914], [93.070251, 47565.214844], [95.085953, 83499.9375], [97.101196, 4241.924805], [99.044327, 8954.404297], [101.059967, 11236.408203], [105.070267, 50587.320312], [107.085777, 60976.878906], [109.064774, 6342.334473], [109.101372, 86858.5625], [109.544807, 2906.393555], [117.069649, 4580.297363], [119.085541, 68577.34375], [121.101242, 67493.070312], [123.080643, 4182.852051], [123.116852, 12200.892578], [127.075256, 4784.08252], [131.085541, 15190.571289], [133.101151, 67253.617188], [135.080124, 6173.757324], [135.116638, 66707.453125], [137.095917, 4518.638672], [137.132477, 4954.70459], [139.075027, 4359.877441], [143.085464, 8590.484375], [145.100906, 31133.068359], [147.080475, 5914.783203], [147.105438, 6123.497559], [147.116562, 88718.4375], [149.096222, 6341.134766], [149.132462, 55044.042969], [153.090622, 11237.056641], [155.085693, 3948.767822], [157.101044, 8436.395508], [159.116562, 37715.09375], [161.132233, 66426.304688], [163.110565, 6567.679199], [163.147995, 30886.148438], [165.090378, 3000.710449], [165.127899, 4041.969727], [167.106491, 9811.557617], [169.101135, 8982.879883], [171.116638, 9603.875977], [173.133026, 18064.933594], [175.111511, 8790.595703], [175.14798, 36294.132812], [177.127426, 11885.068359], [177.163147, 6250.592773], [179.105698, 3638.233887], [181.121796, 12971.904297], [183.11615, 9504.986328], [185.132019, 16088.441406], [187.147812, 25249.726562], [189.127136, 5234.635742], [189.162964, 14687.333008], [193.122513, 20077.873047], [195.137451, 14570.686523], [197.132584, 8001.357422], [199.147858, 7336.135742], [201.163498, 37870.742188], [203.142502, 10037.251953], [203.179077, 12502.754883], [205.158752, 3917.830078], [207.137527, 16831.330078], [209.153107, 4223.80957], [211.14801, 30300.041016], [213.164673, 5777.361328], [215.179199, 42763.683594], [217.195404, 10304.236328], [221.152695, 17973.244141], [223.16835, 4108.994141], [225.163605, 17390.955078], [229.158203, 13586.494141], [229.195557, 14218.482422], [233.153122, 4304.050293], [235.169128, 11802.298828], [239.178558, 3633.518799], [243.173492, 6709.229492], [243.210129, 9616.214844], [247.168945, 41832.535156], [249.184464, 9289.72168], [255.211502, 3859.792725], [257.190308, 4743.190918], [261.184845, 27418.189453], [265.196869, 3973.342041], [275.200287, 22865.845703], [289.217072, 5180.057617], [301.21521, 3921.594727], [311.273041, 11792.8125], [315.231018, 7490.205078], [318.867584, 3558.116455], [321.255432, 11861.748047], [339.267944, 6345.903809], [357.277802, 78918.007812], [386.616394, 3259.442627], [388.320679, 22938.685547], [404.386078, 3262.1875], [406.330566, 12806.973633], [448.318146, 43746.835938], [466.197662, 7694.282715], [466.333557, 1203942.875], [467.336121, 4944.898438]], "ms2_explained_intensity": 0.5585}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.335000", "EXACTMASS": "465.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C27H47NO3S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-14-32-4)15-18(26)16-23(25)29/h17-23,25,28-29H,5-16H2,1-4H3,(H,30,31)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341839", "EXTRACTSCAN": "172", "SCANS": "172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "172", "FORMULA": "C27H47NO3S", "INCHIAUX": "CMSOEYHOMZHNPU-IGGACKMISA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-016r-9510800000-ab378543fdc6c241665e"}, "peaks": [[51.81221, 73015.039062], [51.81493, 505087.4375], [54.810669, 27716.646484], [55.055061, 73575.46875], [67.054977, 110319.421875], [75.026978, 8690226.0], [79.054993, 83299.710938], [81.070511, 386362.875], [83.086182, 111361.117188], [85.065567, 66482.445312], [86.628304, 30648.904297], [91.054863, 89945.335938], [91.780083, 29480.513672], [92.053322, 443559.53125], [92.552147, 185263.9375], [93.070343, 257222.25], [95.085938, 400468.59375], [99.044693, 68124.796875], [101.06012, 83041.554688], [101.679337, 33159.535156], [105.070183, 347765.5625], [107.0858, 397531.21875], [109.101448, 411894.625], [110.280312, 29691.003906], [119.085648, 414610.71875], [121.101288, 401519.0625], [123.117088, 101467.023438], [127.075256, 45220.433594], [129.069244, 36795.765625], [131.085815, 120149.921875], [133.101074, 402602.59375], [133.10994, 43916.320312], [135.11676, 417955.4375], [145.101273, 223111.640625], [146.672394, 36121.707031], [147.116623, 515161.53125], [149.132355, 351127.46875], [153.091263, 43683.5], [157.101547, 56854.941406], [159.117081, 186139.796875], [160.124023, 43810.761719], [161.132095, 485879.0], [163.111008, 34835.121094], [163.147919, 235612.859375], [169.100754, 61395.851562], [171.116516, 50561.234375], [173.132675, 99834.296875], [175.112549, 42239.660156], [175.147781, 219746.90625], [177.126587, 37487.644531], [177.163483, 41951.191406], [183.117126, 84551.9375], [185.13208, 81426.335938], [187.148056, 174014.828125], [189.126953, 77267.4375], [189.164093, 111838.40625], [193.123352, 93523.320312], [195.137543, 80001.242188], [197.131912, 56117.828125], [199.148712, 44097.421875], [201.163101, 200082.109375], [203.142853, 35452.75], [203.179153, 40434.855469], [207.137024, 78082.101562], [211.148041, 83242.375], [215.179459, 208500.90625], [217.195755, 68139.296875], [221.153305, 129358.398438], [225.164062, 58408.933594], [229.158829, 89137.6875], [229.195786, 72677.742188], [234.646942, 37219.960938], [235.16954, 56706.441406], [247.169083, 222337.1875], [261.18512, 157315.65625], [269.451294, 32196.048828], [275.200653, 115654.507812], [276.897186, 31580.515625], [289.215576, 53201.324219], [311.273682, 40685.804688], [321.257507, 75356.085938], [333.734039, 39768.0], [339.26825, 71132.023438], [357.278015, 541386.625], [357.319885, 50959.570312], [448.323853, 995335.3125], [466.334381, 10350399.0]], "ms2_explained_intensity": 0.6278}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.336000", "EXACTMASS": "465.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C27H47NO3S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-14-32-4)15-18(26)16-23(25)29/h17-23,25,28-29H,5-16H2,1-4H3,(H,30,31)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341840", "EXTRACTSCAN": "173", "SCANS": "173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "173", "FORMULA": "C27H47NO3S", "INCHIAUX": "CMSOEYHOMZHNPU-IGGACKMISA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-00kb-3921700000-475d3d79151701d71bb2"}, "peaks": [[51.81477, 7851.771973], [61.011398, 2271.491943], [67.054848, 3768.782715], [73.95192, 2347.273193], [78.037949, 13974.577148], [78.420273, 2572.113281], [79.054749, 6445.456543], [81.070488, 14324.578125], [83.086159, 3811.845703], [91.054581, 3661.224609], [92.550232, 11782.842773], [93.070312, 9634.771484], [95.086037, 20690.767578], [99.080177, 3213.083496], [105.07003, 13935.222656], [107.085747, 19786.615234], [109.101379, 21468.886719], [115.075546, 10831.205078], [119.085533, 14307.320312], [121.101593, 18581.941406], [123.117523, 3514.651123], [133.100784, 18522.142578], [134.042694, 2560.443115], [135.116791, 16130.90625], [138.38089, 2491.393066], [143.085373, 3849.807373], [145.101395, 10977.525391], [147.116379, 26808.289062], [149.132538, 15847.270508], [157.101349, 4593.498535], [159.116791, 12584.507812], [161.132599, 19515.013672], [163.111298, 3308.264648], [163.147858, 7535.207031], [169.102142, 2976.848877], [173.132141, 6514.104492], [175.111145, 5843.226074], [175.14859, 8032.611816], [177.12735, 3457.556152], [183.116226, 3673.523193], [187.148529, 8940.203125], [189.129364, 3243.578125], [189.163879, 3749.749268], [193.122147, 4884.253418], [199.147659, 2992.092041], [201.163803, 9634.203125], [203.142609, 3576.748535], [203.17952, 3387.19458], [207.13739, 4203.146973], [211.148087, 6877.794434], [213.163986, 2635.023926], [215.179184, 14640.360352], [217.157074, 3308.657715], [225.164459, 4123.4375], [229.159225, 6721.080566], [229.194534, 6511.86377], [231.17247, 2814.950195], [235.169861, 3349.435547], [243.210815, 3118.048096], [261.184692, 5458.395508], [275.200836, 5229.435059], [289.214447, 4501.811035], [295.076691, 2853.58667], [311.272919, 4342.216797], [320.311523, 2885.13916], [321.257568, 5760.040039], [371.294037, 30897.962891], [388.322968, 4093.268311], [448.323944, 99294.039062], [466.334625, 141215.625]], "ms2_explained_intensity": 0.7593}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.399000", "EXACTMASS": "504.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C30H52N2O4/c1-19(7-10-27(35)36)23-8-9-24-28-25(12-14-30(23,24)4)29(3)13-11-22(17-21(29)18-26(28)34)32-16-6-5-15-31-20(2)33/h19,21-26,28,32,34H,5-18H2,1-4H3,(H,31,33)(H,35,36)/t19-,21+,22?,23-,24+,25+,26-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341841", "EXTRACTSCAN": "174", "SCANS": "174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "174", "FORMULA": "C30H52N2O4", "INCHIAUX": "GFFMNLVIGIDAKJ-LRRCUWOMSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-0a4i-2900380000-8373206bdd3ec2379fe7"}, "peaks": [[50.908691, 5618.716309], [54.119381, 5445.561523], [54.15416, 24087.789062], [55.054932, 5490.949219], [55.599709, 5414.626953], [56.15242, 14938.992188], [56.155369, 61842.359375], [67.054977, 13478.609375], [72.04496, 20095.642578], [72.08149, 43653.886719], [79.05452, 8825.667969], [81.070358, 27436.193359], [83.086128, 12919.72168], [91.054558, 9367.117188], [91.783257, 5931.887695], [92.547798, 9941.020508], [92.554169, 23342.429688], [93.070297, 30264.517578], [95.085938, 37389.46875], [99.044388, 6874.131348], [101.060333, 7060.958984], [105.07016, 21120.228516], [107.085678, 48516.179688], [109.101517, 34069.449219], [114.083397, 11803.415039], [114.091553, 410370.84375], [119.085716, 50446.101562], [121.101143, 36687.199219], [123.080994, 7255.231445], [123.116989, 12500.986328], [131.085205, 10002.449219], [131.117783, 297596.65625], [131.127808, 8559.777344], [133.100906, 51711.511719], [135.11647, 41526.042969], [145.100647, 19154.011719], [147.116577, 41307.375], [149.095367, 7141.447266], [149.132339, 28401.689453], [159.116241, 15887.211914], [161.132034, 40787.488281], [163.1483, 19645.839844], [165.829498, 6360.038574], [173.132202, 15636.522461], [175.148453, 14489.073242], [185.132019, 6223.214355], [187.148407, 20807.175781], [189.164398, 7906.805176], [197.132874, 9114.352539], [201.163239, 13851.394531], [211.148315, 18348.669922], [215.17926, 20350.550781], [221.15332, 11410.09082], [225.16246, 7540.96875], [247.168335, 19928.126953], [261.185577, 12335.544922], [357.278015, 22106.898438], [393.773041, 7160.902832], [426.035156, 6902.780273], [487.388641, 456406.0], [505.3992, 1265762.875]], "ms2_explained_intensity": 0.5809}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.399000", "EXACTMASS": "504.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C30H52N2O4/c1-19(7-10-27(35)36)23-8-9-24-28-25(12-14-30(23,24)4)29(3)13-11-22(17-21(29)18-26(28)34)32-16-6-5-15-31-20(2)33/h19,21-26,28,32,34H,5-18H2,1-4H3,(H,31,33)(H,35,36)/t19-,21+,22?,23-,24+,25+,26-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341842", "EXTRACTSCAN": "175", "SCANS": "175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "175", "FORMULA": "C30H52N2O4", "INCHIAUX": "GFFMNLVIGIDAKJ-LRRCUWOMSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-0a4i-2910070000-4a563772872b19e42339"}, "peaks": [[50.037201, 10357.354492], [51.88142, 11435.726562], [52.654121, 12866.328125], [54.242119, 12805.766602], [55.055069, 24456.658203], [56.152401, 26152.792969], [56.155392, 228174.953125], [67.054779, 42899.0625], [69.070503, 20743.189453], [72.045143, 71021.109375], [72.048347, 13540.491211], [72.081421, 200181.875], [76.445671, 13407.854492], [79.054787, 37182.035156], [81.070473, 134486.546875], [83.086067, 31426.273438], [88.425034, 13150.638672], [91.054863, 22878.814453], [92.553909, 66295.21875], [93.070374, 89303.109375], [95.086029, 125522.84375], [98.632317, 14649.359375], [99.044693, 20339.664062], [101.060173, 15652.858398], [103.956673, 15615.507812], [105.070183, 84409.101562], [107.085869, 127889.429688], [109.101387, 121697.046875], [114.091553, 1661023.625], [114.099922, 35887.519531], [114.473473, 15507.208984], [119.085503, 148135.078125], [121.101173, 124485.484375], [123.116661, 26782.71875], [126.347343, 17031.300781], [131.08493, 27737.839844], [131.117859, 1150379.125], [133.101151, 126622.539062], [135.116638, 138207.046875], [143.086212, 28589.947266], [145.101089, 65559.429688], [147.116501, 213496.421875], [149.096024, 25237.550781], [149.132507, 124918.007812], [153.090683, 24277.001953], [157.101135, 16180.831055], [159.116409, 76931.59375], [161.096527, 20565.779297], [161.132187, 144646.984375], [163.148163, 54932.195312], [167.106781, 26947.570312], [169.101135, 30425.660156], [173.13237, 46987.726562], [175.111664, 38144.636719], [175.147903, 69232.375], [177.127716, 18361.099609], [177.163651, 17200.769531], [179.106308, 20464.275391], [181.121933, 30127.095703], [185.132126, 22713.474609], [187.148468, 56252.9375], [189.127365, 19430.482422], [189.163864, 23546.648438], [193.122421, 29927.390625], [195.138321, 19833.912109], [201.163589, 72153.914062], [203.142731, 30554.603516], [203.179398, 18808.453125], [211.147964, 61380.507812], [215.179245, 61029.695312], [221.15303, 42752.171875], [225.163651, 20024.214844], [229.158264, 25839.205078], [229.195663, 23485.802734], [235.168945, 21628.707031], [247.170425, 69407.992188], [249.184296, 23657.212891], [261.183502, 69572.21875], [275.198761, 29289.648438], [357.278168, 83123.78125], [487.388184, 209061.25], [505.244904, 22527.185547], [505.399231, 4337848.5], [506.400787, 18718.568359]], "ms2_explained_intensity": 0.5701}, {"metadata": {"COMPOUND_NAME": "proanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.357000", "EXACTMASS": "449.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO4/c1-17(5-8-24(31)32)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-4-14-29)15-18(26)16-23(25)30/h17-23,25,28-30H,4-16H2,1-3H3,(H,31,32)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341843", "EXTRACTSCAN": "176", "SCANS": "176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "176", "FORMULA": "C27H47NO4", "INCHIAUX": "KUJQSHDETRFWJN-IGGACKMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0udi-3510900000-ccdb083397316cb55eed"}, "peaks": [[50.036968, 28611.078125], [50.03957, 235278.0], [55.055, 25413.857422], [58.065979, 120197.53125], [59.942211, 8167.399902], [67.054993, 66032.367188], [69.070503, 16234.056641], [76.076363, 527053.4375], [79.054741, 26069.181641], [81.07048, 138608.234375], [83.085968, 40790.789062], [85.0653, 27136.853516], [91.054604, 24080.115234], [92.548737, 24027.136719], [92.554672, 24922.224609], [93.070374, 86398.132812], [95.085938, 153327.40625], [99.044312, 34426.84375], [100.789513, 10430.388672], [101.059837, 21595.09375], [105.070183, 109800.882812], [107.085793, 152435.34375], [109.064972, 20150.429688], [109.101418, 205987.21875], [112.587631, 10554.360352], [119.085732, 153293.359375], [121.101227, 153388.53125], [123.080681, 13367.193359], [123.116882, 38371.160156], [127.075539, 13599.585938], [131.085556, 35293.910156], [133.101196, 185585.09375], [135.116669, 157019.578125], [137.095749, 11766.238281], [137.132874, 11554.242188], [143.085403, 20974.427734], [145.101089, 85225.757812], [147.116699, 269599.96875], [149.132278, 125961.953125], [153.090698, 18682.460938], [157.101059, 17138.841797], [159.116394, 86130.273438], [161.132278, 165822.5], [161.875183, 11210.724609], [163.110992, 21705.173828], [163.147827, 63208.234375], [167.105515, 13517.0], [169.10083, 28775.548828], [171.116669, 22821.478516], [173.13237, 62730.441406], [175.111374, 15137.988281], [175.14743, 80370.609375], [177.127304, 26973.533203], [177.163284, 15243.083008], [181.12114, 17071.646484], [183.116486, 21868.416016], [185.132141, 33108.054688], [187.148285, 63185.796875], [189.163712, 37750.613281], [193.122559, 42666.453125], [195.137665, 41672.828125], [197.132843, 16843.701172], [199.14772, 26406.957031], [201.163239, 89659.515625], [203.143234, 23750.484375], [203.179626, 33221.875], [207.138184, 39022.160156], [211.148209, 72445.210938], [215.144867, 13808.694336], [215.17923, 85721.476562], [217.159058, 15603.730469], [217.195114, 29996.837891], [221.153183, 56941.792969], [223.16893, 13713.588867], [225.164505, 36205.910156], [229.158493, 27886.013672], [229.194473, 16237.638672], [233.152695, 13288.430664], [235.169632, 31848.951172], [243.174973, 22850.847656], [243.209732, 20217.117188], [247.168228, 95190.179688], [249.184357, 20494.949219], [261.185028, 78962.5625], [275.2005, 42021.855469], [301.212799, 12720.729492], [311.272491, 31866.109375], [321.256989, 32644.933594], [339.270203, 21033.667969], [357.278229, 215400.796875], [359.280823, 14031.069336], [400.288635, 14982.601562], [408.327545, 17427.042969], [409.332153, 36469.441406], [432.346558, 54866.980469], [450.227844, 27502.003906], [450.357056, 4401752.5], [450.488831, 37508.609375], [451.360748, 19057.400391]], "ms2_explained_intensity": 0.4491}, {"metadata": {"COMPOUND_NAME": "proanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.357000", "EXACTMASS": "449.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO4/c1-17(5-8-24(31)32)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-4-14-29)15-18(26)16-23(25)30/h17-23,25,28-30H,4-16H2,1-3H3,(H,31,32)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341844", "EXTRACTSCAN": "177", "SCANS": "177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "177", "FORMULA": "C27H47NO4", "INCHIAUX": "KUJQSHDETRFWJN-IGGACKMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0udi-2410900000-00672d556b6b65cf26c2"}, "peaks": [[50.03701, 59910.027344], [50.03957, 532210.75], [55.055012, 55474.988281], [58.065941, 204555.578125], [58.618881, 23933.101562], [61.94651, 20840.724609], [62.185169, 22059.904297], [62.412701, 20343.054688], [67.055183, 111828.226562], [68.164169, 24038.273438], [69.070702, 42082.851562], [74.627258, 19777.410156], [76.07637, 1126428.125], [79.054771, 84569.21875], [81.066147, 26434.912109], [81.070488, 322295.03125], [83.086143, 124217.0625], [85.065224, 42924.78125], [86.050591, 21564.181641], [91.054787, 73074.921875], [92.553551, 145790.71875], [93.070236, 280964.8125], [95.08593, 436869.71875], [99.044357, 41119.078125], [101.059669, 65928.234375], [105.070213, 268549.96875], [107.079033, 36664.050781], [107.085716, 398512.5], [108.628632, 22081.382812], [109.101463, 425066.0], [112.587372, 46808.199219], [119.085617, 418267.90625], [121.101227, 371132.25], [123.080223, 37420.890625], [123.116913, 80006.445312], [127.075951, 52759.261719], [131.085571, 86997.578125], [133.101089, 366893.65625], [135.080566, 37063.488281], [135.116699, 350582.15625], [137.096542, 25927.648438], [143.085617, 32865.316406], [145.101181, 218889.109375], [147.116653, 483952.46875], [149.096085, 56427.226562], [149.132416, 271512.3125], [151.111465, 26909.917969], [153.090958, 48145.953125], [157.100937, 42888.5], [159.116684, 212673.921875], [161.132156, 359242.34375], [163.111832, 48788.328125], [163.148148, 143622.234375], [167.106552, 45205.296875], [169.101105, 44579.300781], [173.132324, 122395.929688], [175.111801, 70374.476562], [175.147919, 191996.203125], [177.127411, 45735.09375], [177.163467, 43322.320312], [179.106369, 48569.109375], [181.122726, 45091.378906], [183.116531, 33486.25], [185.132629, 77016.71875], [187.111908, 28141.333984], [187.147919, 126599.25], [189.164398, 54834.738281], [193.122696, 125075.875], [195.137878, 105744.414062], [199.147919, 45595.273438], [201.163788, 172325.015625], [203.177734, 25120.578125], [207.138016, 90742.617188], [209.15361, 48000.714844], [211.147598, 117678.367188], [215.179153, 233763.84375], [217.195312, 64506.648438], [221.153275, 106034.0], [225.163544, 74104.992188], [227.178864, 26389.388672], [229.159088, 54987.191406], [229.195389, 96883.328125], [235.169464, 53585.203125], [239.177795, 26053.269531], [243.209976, 69709.921875], [247.169174, 163184.78125], [257.227081, 33241.234375], [261.184845, 110094.328125], [267.518494, 26442.851562], [275.200348, 68930.070312], [283.529175, 26454.691406], [289.215027, 28311.957031], [301.215607, 32750.761719], [311.27359, 33287.027344], [321.257446, 32778.667969], [339.271301, 30201.753906], [357.27713, 280927.6875], [390.321777, 28772.876953], [391.321289, 117180.9375], [432.34668, 1287873.5], [450.228302, 63073.460938], [450.357086, 10355074.0]], "ms2_explained_intensity": 0.4587}, {"metadata": {"COMPOUND_NAME": "Putrescine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "463.389000", "EXACTMASS": "462.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N2O3/c1-18(6-9-25(32)33)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(30-15-5-4-14-29)16-19(27)17-24(26)31/h18-24,26,30-31H,4-17,29H2,1-3H3,(H,32,33)/t18-,19+,20?,21-,22+,23+,24-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341845", "EXTRACTSCAN": "178", "SCANS": "178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "178", "FORMULA": "C28H50N2O3", "INCHIAUX": "IJSJSGOKHDXKSQ-XLBXKZNPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-03k9-4100900000-0e456aa3a6a31f9b973c"}, "peaks": [[51.487549, 10892.542969], [56.360859, 1954.221924], [72.077332, 3575.000977], [72.081467, 125499.648438], [81.070168, 2784.758545], [89.071388, 3534.085693], [92.547913, 7042.774902], [92.554321, 15156.610352], [93.070381, 5658.520508], [95.085892, 6037.612305], [97.956978, 2611.945801], [105.070267, 2845.075684], [107.085854, 5351.656738], [109.101334, 6339.085449], [119.08567, 5653.071777], [121.100983, 5901.65625], [133.100891, 6250.991211], [135.116592, 4658.521973], [145.101273, 4991.983887], [147.116623, 7993.885742], [149.132004, 4389.222168], [159.116302, 3134.053955], [161.13266, 5629.595703], [195.139389, 3469.718506], [201.161423, 3281.300781], [211.147736, 4283.13916], [215.181213, 3293.833496], [215.879257, 2597.005615], [261.185364, 2820.958496], [303.034027, 2879.71582], [311.437805, 2982.544922], [357.278503, 9398.141602], [374.304291, 8899.250977], [424.662567, 2985.250977], [446.362274, 110242.039062], [456.831329, 2686.220947], [463.388794, 224534.421875], [463.456665, 6623.854004]], "ms2_explained_intensity": 0.556}, {"metadata": {"COMPOUND_NAME": "Putrescine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "463.390000", "EXACTMASS": "462.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N2O3/c1-18(6-9-25(32)33)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(30-15-5-4-14-29)16-19(27)17-24(26)31/h18-24,26,30-31H,4-17,29H2,1-3H3,(H,32,33)/t18-,19+,20?,21-,22+,23+,24-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341846", "EXTRACTSCAN": "179", "SCANS": "179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "179", "FORMULA": "C28H50N2O3", "INCHIAUX": "IJSJSGOKHDXKSQ-XLBXKZNPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-03di-4310900000-2b4738b0fb79a3ea954d"}, "peaks": [[51.48497, 8726.25], [51.487652, 58705.082031], [55.055279, 3213.677246], [62.105221, 2626.88916], [67.055023, 10531.451172], [69.070763, 2947.593506], [69.126221, 2780.130371], [72.081497, 552111.75], [79.054962, 4692.63623], [81.070503, 23574.605469], [83.086121, 5716.460449], [85.065483, 4280.427734], [89.071388, 7374.542969], [89.107826, 12960.052734], [91.054741, 7197.037109], [92.553841, 9946.462891], [93.070442, 15440.989258], [95.085953, 29455.392578], [99.044258, 4173.777344], [101.060333, 4149.622559], [105.070328, 21455.888672], [107.085762, 29884.914062], [109.101486, 39228.054688], [119.085823, 22830.380859], [121.101433, 28771.523438], [123.080353, 4250.903809], [123.116997, 6727.567871], [127.0755, 6035.01123], [131.085724, 7602.890625], [133.101212, 31770.384766], [135.116531, 29659.138672], [135.124985, 3315.460693], [138.328674, 2677.481445], [145.100616, 14716.227539], [147.08075, 3985.833008], [147.116608, 45827.480469], [149.096024, 3530.763672], [149.132385, 25912.451172], [152.029343, 3370.22876], [153.090851, 4739.867676], [158.026688, 2872.624756], [159.116669, 19617.289062], [161.132263, 27465.617188], [163.111511, 3681.918701], [163.14798, 18334.277344], [169.100861, 6738.411621], [173.132797, 10400.496094], [175.111862, 4892.254883], [175.148621, 11720.478516], [177.128311, 3208.618652], [181.122452, 4991.477051], [183.116638, 3745.39624], [185.132431, 4863.234863], [187.148224, 11766.713867], [189.163651, 6085.997559], [191.143692, 3263.767578], [193.12236, 8099.754395], [195.138184, 7420.797363], [199.147736, 5647.089844], [201.163559, 16213.577148], [203.067612, 3154.644775], [205.121719, 3434.375], [207.137894, 9692.133789], [209.153259, 4861.739258], [211.147964, 14258.544922], [215.179413, 19980.142578], [217.195465, 4514.303223], [221.154068, 9859.855469], [225.164429, 9147.120117], [229.15863, 7122.31543], [229.196457, 5470.522949], [235.169601, 4228.798828], [243.172897, 4974.422852], [243.210602, 6414.662109], [247.168457, 17149.539062], [249.184631, 5479.437012], [261.184998, 19276.955078], [263.804108, 3054.174072], [275.200226, 9703.950195], [285.723022, 3182.330811], [311.275391, 4536.037109], [321.25589, 8224.141602], [339.269012, 6455.896973], [357.278107, 67633.148438], [392.316101, 13130.492188], [446.297546, 6493.253418], [446.362244, 244154.328125], [446.426086, 6654.48877], [463.388763, 1181773.25]], "ms2_explained_intensity": 0.3713}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.340000", "EXACTMASS": "535.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H49NO5S/c1-5-14-37-17-24(28(35)36)31-20-10-12-29(3)19(15-20)16-25(32)27-22-8-7-21(18(2)6-9-26(33)34)30(22,4)13-11-23(27)29/h5,18-25,27,31-32H,1,6-17H2,2-4H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341847", "EXTRACTSCAN": "180", "SCANS": "180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "180", "FORMULA": "C30H49NO5S", "INCHIAUX": "FPBWEEPNJTVQFJ-AKTHKNOXSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-2921020000-6b15b97d99a803a52083"}, "peaks": [[53.411072, 2499.356201], [53.53698, 2331.5896], [55.055038, 5428.008301], [57.591919, 5934.135254], [58.056141, 2696.113525], [59.590481, 2887.99585], [59.593189, 8717.272461], [67.054871, 13186.871094], [69.070633, 3779.773682], [73.011322, 61706.648438], [73.659973, 2889.044922], [79.054672, 6796.492188], [79.985527, 2916.967285], [81.070503, 25388.234375], [83.086029, 10108.845703], [85.065262, 3387.99707], [91.054741, 9457.649414], [92.550407, 15491.180664], [93.070374, 24621.195312], [95.086014, 33029.8125], [99.044617, 4636.212891], [101.060112, 3390.335449], [105.070152, 28431.572266], [107.085861, 37346.835938], [109.101433, 37267.617188], [117.069763, 2986.071045], [119.085548, 40298.078125], [121.10125, 31644.894531], [123.080513, 4448.304199], [123.116638, 7359.172852], [127.075783, 5076.507324], [131.085876, 10463.474609], [133.101181, 37588.222656], [135.116653, 31933.804688], [143.085861, 3053.262939], [145.02298, 6051.945801], [145.031662, 284431.15625], [145.043655, 6742.619629], [145.101028, 15997.072266], [147.11673, 47175.726562], [149.096786, 4767.128418], [149.132736, 30997.603516], [152.950668, 3147.820312], [153.09024, 3797.185303], [155.086655, 3794.434326], [157.100815, 5081.436523], [159.116699, 17927.041016], [161.13237, 29809.582031], [162.058182, 114288.390625], [163.147995, 20487.927734], [165.091003, 4199.006836], [169.100876, 9264.03418], [171.11734, 3710.069824], [173.132812, 12389.469727], [175.147507, 19365.974609], [177.12825, 5700.755859], [177.164017, 4172.739746], [179.106888, 4179.175293], [181.121902, 5366.441406], [183.117111, 7145.25], [185.132187, 8274.650391], [187.148224, 14646.818359], [189.164001, 7251.694336], [193.122589, 12371.797852], [195.138229, 11339.40918], [201.163422, 17941.564453], [203.143616, 6918.01416], [203.180038, 4422.712402], [207.138123, 8490.493164], [207.411758, 3737.650635], [209.154175, 3542.372559], [211.148605, 17041.353516], [215.143433, 3414.527588], [215.178726, 28582.941406], [221.153137, 17409.978516], [225.163834, 9135.75], [229.158615, 6719.212891], [229.195801, 7261.99707], [233.154144, 4695.101562], [235.168732, 8617.717773], [239.178329, 5053.143066], [243.211624, 6322.791016], [247.168961, 28143.140625], [249.184235, 4769.602051], [257.227509, 3915.678467], [261.18399, 18220.675781], [275.200317, 13511.302734], [321.256165, 8403.802734], [339.268188, 15270.276367], [357.278229, 87186.21875], [369.97876, 3255.288086], [374.307709, 15927.851562], [472.323364, 3773.080566], [518.26825, 2091.904541], [518.328918, 105122.164062], [536.25769, 6828.255859], [536.340088, 160734.484375]], "ms2_explained_intensity": 0.8704}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.308000", "EXACTMASS": "515.301", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H46NO7P/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H2,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341848", "EXTRACTSCAN": "181", "SCANS": "181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "181", "FORMULA": "C26H46NO7P", "INCHIAUX": "LLURGTZKBSBQGH-YBPRPYPBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00or-1910330000-fe2508df0969b163be90"}, "peaks": [[50.610981, 2311.407715], [51.363701, 2541.151367], [53.365082, 18974.654297], [55.366261, 14673.321289], [57.364368, 4957.978027], [57.367432, 33534.675781], [66.998947, 2781.269531], [67.054932, 4515.536133], [79.054909, 8690.987305], [80.034897, 3010.866699], [81.07048, 20318.1875], [83.049507, 3185.630859], [83.085953, 3608.883545], [84.996819, 2736.841553], [85.065536, 5154.498047], [88.91761, 3359.150879], [91.054619, 11527.768555], [92.553032, 14209.353516], [93.070297, 14603.083008], [95.086151, 20227.15625], [97.00544, 9292.414062], [99.044563, 3946.599365], [101.060143, 9305.729492], [105.070183, 33760.300781], [107.085854, 24076.023438], [108.021103, 6758.132812], [109.005173, 135075.359375], [109.012817, 4927.448242], [109.101509, 15427.37793], [110.231903, 3374.614502], [117.070122, 8773.298828], [119.085541, 30611.722656], [121.10141, 13954.380859], [123.080711, 5608.186523], [123.116631, 4551.479492], [126.031509, 705520.6875], [129.069656, 3120.263184], [131.085373, 30750.798828], [133.101013, 28130.890625], [135.116776, 12534.915039], [135.396988, 3564.156006], [143.085663, 22686.550781], [145.100891, 61923.023438], [147.116638, 29392.996094], [149.132782, 7905.256836], [157.101074, 32398.205078], [159.116653, 48332.648438], [161.132263, 15446.772461], [164.046921, 8360.291016], [165.090973, 3698.938232], [169.101257, 9259.619141], [171.11673, 27081.716797], [173.132217, 16644.730469], [174.091248, 7243.13623], [175.147781, 8191.515625], [181.100845, 5099.338867], [183.11644, 19630.917969], [185.132126, 31993.595703], [186.14061, 3825.670166], [187.148193, 13561.802734], [193.123123, 5658.947754], [196.124725, 3543.131104], [196.32309, 3484.321289], [197.132721, 12597.18457], [198.142105, 3981.422607], [199.148071, 47184.195312], [201.163513, 10151.557617], [209.131454, 12426.267578], [211.14801, 13136.205078], [212.156265, 4589.837402], [213.162994, 33921.371094], [215.179504, 10212.599609], [225.163025, 7687.094727], [227.143463, 19552.759766], [227.178268, 21446.841797], [229.160049, 5786.292969], [235.148758, 5132.093262], [237.163315, 11542.509766], [239.179184, 25850.501953], [241.194473, 8952.389648], [245.153366, 22198.019531], [247.169067, 11125.585938], [253.19397, 5640.37793], [254.203156, 25848.121094], [255.174545, 3949.625732], [255.210602, 8969.121094], [259.170074, 6857.769043], [261.184479, 7416.396484], [273.184601, 8720.007812], [295.239044, 3965.928223], [299.198883, 4690.285645], [313.216553, 8693.901367], [319.241974, 13142.043945], [337.252472, 9436.083008], [355.21814, 5904.101562], [355.262421, 123961.632812], [428.404724, 3702.891357], [462.275909, 50102.855469], [480.286804, 341988.5625], [496.452606, 3325.121094], [498.297272, 278644.96875], [516.307922, 621148.25]], "ms2_explained_intensity": 0.7811}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.308000", "EXACTMASS": "515.301", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H46NO7P/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H2,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341849", "EXTRACTSCAN": "182", "SCANS": "182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "182", "FORMULA": "C26H46NO7P", "INCHIAUX": "LLURGTZKBSBQGH-YBPRPYPBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00or-1910030000-aa6d2732809c8e6f82dd"}, "peaks": [[50.643799, 2181.308105], [50.956329, 1899.217529], [52.716209, 2118.29834], [57.367531, 10393.325195], [60.096569, 2382.353516], [68.088547, 2535.072754], [71.743599, 2613.125], [71.97966, 2520.188232], [72.936829, 2302.198242], [79.054901, 3707.584473], [81.070229, 5814.480957], [83.086052, 3041.855469], [89.493713, 2581.015381], [92.550636, 12265.323242], [93.070503, 4647.099609], [95.060738, 7260.969238], [95.086021, 7796.166992], [97.005318, 4354.736328], [101.060501, 3705.513672], [105.070473, 13068.280273], [107.085869, 11713.994141], [109.005188, 50904.03125], [112.087173, 9666.282227], [119.085854, 11571.416016], [121.101463, 3909.563477], [126.031509, 306032.9375], [131.085297, 7528.465332], [133.101059, 10566.148438], [143.085251, 4920.166992], [145.100937, 16127.290039], [147.116791, 14421.851562], [153.953293, 3149.678467], [157.100983, 6367.805664], [159.116791, 14525.227539], [161.13237, 3815.494141], [166.540588, 2773.49707], [171.116364, 3736.165283], [173.133484, 6635.265137], [183.117142, 3760.416992], [185.133011, 7927.730469], [187.148285, 4469.504883], [199.1483, 12912.207031], [209.13446, 3204.405029], [211.148178, 6684.14502], [213.163681, 12695.598633], [221.072311, 2714.249756], [225.162811, 4338.452148], [227.143372, 3292.659912], [227.179764, 5168.144043], [239.179626, 10938.776367], [241.195404, 4448.402832], [245.155075, 5168.511719], [247.170029, 5567.819824], [249.970123, 3022.480957], [254.202667, 4567.732422], [261.182556, 3279.039795], [355.262543, 48001.300781], [480.287079, 13817.061523], [498.297668, 27072.224609], [516.226013, 4106.290039], [516.308289, 199825.765625], [516.378418, 21908.658203]], "ms2_explained_intensity": 0.7172}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "542.347000", "EXACTMASS": "541.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H47NO6/c1-18(9-12-27(36)37)22-10-11-23-28-24(17-26(35)32(22,23)3)31(2)14-13-21(15-20(31)16-25(28)34)33-29(30(38)39)19-7-5-4-6-8-19/h4-8,18,20-26,28-29,33-35H,9-17H2,1-3H3,(H,36,37)(H,38,39)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341850", "EXTRACTSCAN": "183", "SCANS": "183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "183", "FORMULA": "C32H47NO6", "INCHIAUX": "AIMCSQPQWBRDAF-BVVQMBRESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0zg0-1921000000-f7410955a54555df0339"}, "peaks": [[52.922939, 4451.964844], [55.054951, 17287.183594], [60.26046, 8382.550781], [61.814259, 4883.128418], [63.446609, 4822.212402], [64.882446, 4906.433105], [66.289291, 5004.408203], [67.054871, 11469.701172], [68.584633, 5039.030273], [79.054741, 30621.103516], [79.653839, 5240.066895], [81.070396, 26772.435547], [83.049637, 7222.80127], [83.085899, 11718.086914], [91.054459, 11784.239258], [92.549156, 19331.640625], [92.555344, 12572.40918], [93.070412, 28964.015625], [95.085907, 38103.242188], [99.04451, 6357.424316], [101.059937, 23013.347656], [105.070229, 68410.109375], [106.06546, 52058.285156], [107.049438, 50773.375], [107.085732, 50007.75], [109.101547, 20757.076172], [117.070084, 13143.624023], [119.085701, 59651.125], [121.101669, 28791.011719], [127.075783, 6904.17334], [129.069885, 10784.998047], [131.085495, 45936.285156], [131.560425, 5984.086914], [133.100983, 55826.980469], [134.566879, 5374.664062], [135.043945, 473637.65625], [135.116791, 19407.162109], [143.085358, 20118.292969], [143.63765, 5954.035645], [145.101074, 93831.1875], [147.11647, 57169.847656], [149.131897, 8462.427734], [150.05751, 7506.270996], [152.052353, 11161.231445], [152.070419, 591983.125], [157.100906, 53149.324219], [159.116608, 88828.765625], [161.132416, 41627.035156], [163.111588, 9977.03125], [169.101135, 24400.271484], [171.116562, 30328.015625], [173.132462, 29566.513672], [175.111923, 6955.711426], [175.147659, 11113.538086], [179.321213, 6599.072266], [183.116791, 24266.416016], [185.131836, 47275.859375], [187.110825, 6872.276367], [187.147812, 21680.685547], [197.131836, 17904.503906], [199.147995, 70552.203125], [201.163849, 17622.619141], [203.535767, 6630.91748], [207.138107, 11636.077148], [209.131134, 26692.117188], [211.147903, 24156.189453], [213.163315, 60102.429688], [215.179321, 13535.353516], [219.138794, 6747.898438], [221.15358, 6034.646484], [223.147369, 9113.710938], [225.163681, 16438.001953], [227.143127, 27981.697266], [227.178772, 41101.433594], [237.163055, 14207.453125], [239.178986, 49969.433594], [241.157944, 7920.017578], [241.194473, 10319.662109], [245.152649, 52536.722656], [247.168594, 22708.779297], [253.195297, 8163.914062], [254.201706, 27378.642578], [255.210007, 14898.274414], [259.169556, 30070.59375], [261.184418, 22753.921875], [273.184296, 17383.818359], [319.24118, 20124.021484], [337.25177, 27992.769531], [355.262451, 397535.15625], [355.296814, 7038.401367], [542.346863, 123412.09375]], "ms2_explained_intensity": 0.9278}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "542.347000", "EXACTMASS": "541.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H47NO6/c1-18(9-12-27(36)37)22-10-11-23-28-24(17-26(35)32(22,23)3)31(2)14-13-21(15-20(31)16-25(28)34)33-29(30(38)39)19-7-5-4-6-8-19/h4-8,18,20-26,28-29,33-35H,9-17H2,1-3H3,(H,36,37)(H,38,39)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341851", "EXTRACTSCAN": "184", "SCANS": "184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "184", "FORMULA": "C32H47NO6", "INCHIAUX": "AIMCSQPQWBRDAF-BVVQMBRESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0zg3-0910010000-baa9c3a37f7e5e67e117"}, "peaks": [[54.12059, 3053.098145], [55.054951, 12379.741211], [56.25816, 7920.677246], [58.259258, 8658.183594], [60.260681, 42865.921875], [60.415421, 3498.669678], [63.740971, 3431.976318], [65.106117, 3360.015381], [67.026222, 3807.212646], [67.055107, 23761.011719], [69.070442, 12574.536133], [74.944946, 3603.409912], [77.03952, 4569.907227], [79.050171, 4002.820557], [79.054817, 102418.445312], [81.070511, 62231.929688], [83.049538, 9353.185547], [83.085953, 20103.072266], [85.06517, 17547.382812], [85.069649, 3593.725342], [91.054657, 42646.554688], [92.548759, 13101.063477], [92.555099, 10558.863281], [93.070374, 67981.492188], [95.049477, 20348.970703], [95.080437, 5820.753906], [95.085983, 76198.710938], [97.064621, 4151.289551], [99.044518, 15835.743164], [101.059929, 30869.298828], [105.070213, 125460.1875], [106.065422, 161066.03125], [107.049423, 162913.203125], [107.056618, 9002.710938], [107.079086, 8175.876953], [107.0858, 114322.367188], [109.065033, 9305.379883], [109.101433, 58228.988281], [117.069908, 32834.839844], [119.085617, 120106.09375], [121.064941, 16959.400391], [121.101242, 72049.835938], [122.096474, 4614.65332], [123.080582, 16337.691406], [123.11676, 11571.288086], [127.07531, 9784.880859], [129.069794, 24116.589844], [130.077347, 6077.556641], [131.085495, 87210.609375], [133.065109, 5384.700684], [133.101059, 106129.640625], [135.043945, 1300804.875], [135.065247, 10947.431641], [135.079132, 6308.175293], [135.116699, 55019.5625], [137.096359, 9832.625977], [138.090714, 6700.065918], [141.091019, 7259.788086], [142.07756, 8384.805664], [143.085342, 72428.867188], [144.09317, 13430.214844], [145.089249, 5389.269531], [145.101059, 203329.34375], [145.118698, 4431.87207], [147.080856, 6383.291992], [147.116638, 149052.703125], [149.096176, 18156.951172], [149.132538, 25909.789062], [150.058151, 8186.666504], [151.061401, 4200.620117], [151.110825, 4480.518555], [152.07045, 1375867.375], [153.054321, 9514.855469], [155.08548, 16354.105469], [156.092682, 10248.067383], [157.100937, 110836.773438], [158.108597, 9747.78418], [159.103256, 6229.849121], [159.116669, 191925.765625], [161.096344, 8492.368164], [161.132294, 78170.578125], [163.111481, 13492.845703], [163.147888, 5432.755371], [165.12767, 8377.635742], [167.10611, 11340.981445], [169.100876, 34483.320312], [170.109634, 5414.209473], [171.11676, 94868.382812], [172.124847, 12050.751953], [173.095703, 7472.965332], [173.132248, 68563.242188], [175.112244, 12956.306641], [175.147919, 19517.333984], [177.12738, 11288.485352], [179.105972, 6558.50293], [181.101151, 12555.482422], [181.121979, 16106.676758], [183.116547, 58673.414062], [184.124023, 5704.139648], [185.096786, 8220.146484], [185.132263, 104764.867188], [186.139114, 8084.144043], [187.111649, 12619.863281], [187.147598, 47679.085938], [189.127518, 7650.535645], [189.163406, 10282.90332], [191.107132, 7399.824707], [193.122345, 20904.833984], [195.116974, 14195.739258], [195.137878, 12083.099609], [196.125229, 7506.056641], [197.132095, 40304.535156], [198.140274, 12997.947266], [199.109802, 5647.296875], [199.128967, 5995.262695], [199.132614, 3334.152344], [199.147934, 161392.953125], [201.163498, 34215.863281], [203.141891, 7180.822266], [205.122391, 4716.676758], [207.13768, 13415.800781], [209.132294, 48859.203125], [209.151367, 6999.414551], [210.139481, 6396.634277], [211.147446, 45084.105469], [212.155487, 10301.007812], [213.129257, 6257.373047], [213.163345, 111019.304688], [215.142807, 6511.169434], [215.179565, 25300.556641], [221.152847, 7801.836914], [222.359344, 4136.274902], [223.147598, 15984.450195], [225.163589, 26434.835938], [227.143341, 53275.433594], [227.178848, 85866.796875], [229.158127, 12393.624023], [229.194809, 6103.447266], [233.153687, 5855.617188], [235.16922, 10379.007812], [237.163971, 15083.249023], [237.482346, 4168.250977], [239.179077, 139370.90625], [241.158447, 11918.155273], [241.194916, 23622.042969], [243.418976, 4234.836914], [245.153046, 66869.804688], [247.168762, 32904.304688], [249.163345, 5501.759766], [253.194412, 11332.988281], [254.202423, 63525.574219], [255.173386, 10904.501953], [255.210022, 26220.865234], [259.169464, 32498.277344], [261.184509, 18060.123047], [263.179169, 7407.833496], [271.1698, 5899.523926], [273.184753, 39970.585938], [277.192078, 5853.198242], [281.188446, 4882.100586], [287.199799, 15300.416016], [299.199982, 13135.486328], [309.255981, 7736.742676], [313.215454, 19668.423828], [319.241333, 32729.830078], [322.656525, 4198.701172], [337.252258, 34666.261719], [355.262512, 516888.125], [366.130524, 6153.168945], [373.272156, 7573.408203], [428.485809, 4903.836426], [460.319397, 6833.918457], [478.336426, 6085.579102], [496.345856, 7213.634766], [506.326477, 144989.171875], [506.399384, 3475.94751], [524.336609, 159762.84375], [542.346497, 843684.5]], "ms2_explained_intensity": 0.8844}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "617.342000", "EXACTMASS": "616.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H48N2O9/c1-17(4-9-29(39)40)21-6-7-22-30-23(16-28(38)33(21,22)3)32(2)11-10-20(14-19(32)15-27(30)37)34-24(31(41)42)12-18-5-8-26(36)25(13-18)35(43)44/h5,8,13,17,19-24,27-28,30,34,36-38H,4,6-7,9-12,14-16H2,1-3H3,(H,39,40)(H,41,42)/t17-,19+,20?,21-,22+,23+,24+,27-,28+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341852", "EXTRACTSCAN": "185", "SCANS": "185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "185", "FORMULA": "C33H48N2O9", "INCHIAUX": "YFKASHWKVCWIEK-MYJBHSDRSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-0a4i-1953000000-de5fa22648b4215b9365"}, "peaks": [[50.306061, 2613.139404], [53.059361, 3183.56958], [55.05505, 5589.962891], [61.277931, 2969.499512], [67.054848, 11363.697266], [69.070587, 4593.274902], [71.244087, 2895.522461], [79.054741, 9784.137695], [81.070381, 29250.636719], [83.086113, 4988.510254], [85.065071, 6558.620117], [89.752853, 3384.203613], [91.054733, 18567.03125], [92.55455, 9221.676758], [93.070442, 26427.244141], [95.086014, 37475.375], [97.101479, 5005.507324], [99.044327, 9774.299805], [101.059898, 14177.258789], [104.317886, 3828.86792], [105.070282, 45931.402344], [107.085869, 42177.132812], [109.064621, 5694.15625], [109.101761, 22339.089844], [111.080872, 3871.767822], [117.044899, 6427.97998], [117.069962, 12711.654297], [119.085709, 58848.195312], [121.101303, 23503.486328], [123.080681, 5691.020996], [123.116737, 6555.234863], [127.075081, 6247.918945], [129.070114, 8164.127441], [131.085693, 43480.992188], [133.101166, 50219.660156], [135.116913, 22281.992188], [136.039566, 5425.395508], [141.090927, 3663.592773], [143.085327, 26634.933594], [144.093033, 6411.898438], [145.101044, 80755.375], [146.109406, 4064.895752], [147.11673, 71870.320312], [149.095306, 4437.129883], [149.132141, 6791.96875], [153.722107, 3845.912842], [156.093979, 4719.25293], [157.100998, 44234.132812], [159.116806, 98561.828125], [159.541901, 3735.197998], [161.131973, 23951.041016], [167.106155, 5168.920898], [168.029099, 16299.4375], [169.101013, 16790.449219], [170.108536, 3954.290039], [171.116989, 34721.347656], [173.132324, 37341.675781], [175.111221, 4636.195312], [175.147461, 9364.725586], [178.22908, 3601.998779], [181.060562, 220943.390625], [181.100555, 3341.473389], [181.122269, 8649.669922], [183.116531, 21012.492188], [184.123276, 3565.753174], [185.132126, 47451.53125], [187.148224, 22578.488281], [189.16362, 4034.865479], [191.106796, 3882.872559], [193.122742, 9999.446289], [195.117203, 5465.219238], [195.137741, 7364.547852], [196.124924, 8287.611328], [197.132385, 12376.094727], [199.147797, 86701.507812], [201.163757, 19323.839844], [203.142578, 6071.490234], [207.137558, 5001.108887], [209.132629, 29467.191406], [210.040161, 24173.347656], [211.147827, 29545.408203], [213.163712, 59054.519531], [215.17926, 15856.548828], [221.153305, 7899.89502], [223.148346, 8584.148438], [225.163071, 19931.613281], [227.043121, 7839.816406], [227.065964, 229814.75], [227.143051, 28210.503906], [227.178848, 50290.773438], [229.158386, 5184.008301], [233.152908, 6400.855957], [237.163147, 12353.625], [239.179016, 52276.847656], [241.158249, 5598.445312], [241.19516, 15045.713867], [243.173599, 5688.744141], [245.153442, 55007.179688], [247.16864, 23399.070312], [254.202606, 34051.484375], [255.17305, 4764.628906], [255.210266, 17376.041016], [259.169464, 25868.234375], [261.18396, 26262.339844], [273.184082, 17620.056641], [287.201233, 5812.811523], [293.968933, 3801.648682], [299.199707, 4695.94873], [309.25708, 5268.338379], [319.241699, 26857.158203], [337.25177, 35147.257812], [355.262726, 506404.375], [355.308685, 7246.176758], [373.273682, 6630.925293], [521.300171, 3505.004883], [581.321289, 4750.047363], [617.340454, 21608.695312]], "ms2_explained_intensity": 0.9766}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "581.394000", "EXACTMASS": "580.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1", "INCHI": "InChI=1S/C35H52N2O5/c1-20(5-10-32(40)41)26-7-8-27-33-28(18-31(39)35(26,27)3)34(2)13-11-23(15-22(34)16-30(33)38)36-14-12-21-19-37-29-9-6-24(42-4)17-25(21)29/h6,9,17,19-20,22-23,26-28,30-31,33,36-39H,5,7-8,10-16,18H2,1-4H3,(H,40,41)/t20-,22+,23?,26-,27+,28+,30-,31+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341853", "EXTRACTSCAN": "186", "SCANS": "186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "186", "FORMULA": "C35H52N2O5", "INCHIAUX": "JUCPUGJYCPCDDN-IPOGVHRFSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][=Branch2][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][Ring2][Ring2][Ring2][=C][Ring2][Ring2][Branch2]", "SPLASH": "splash10-00di-1900020000-a65387f24eecd214dc80"}, "peaks": [[57.500229, 2566.724609], [58.694118, 2576.12085], [60.623211, 3072.406738], [64.598984, 5282.417969], [70.065811, 5606.393066], [92.552208, 17227.935547], [93.070396, 4241.802734], [95.086151, 3793.114502], [96.212303, 3082.883545], [96.841873, 2795.317871], [105.070473, 6005.710938], [107.085617, 6322.03125], [108.809517, 2951.513428], [117.069778, 4996.128906], [118.06514, 3720.449219], [119.08577, 7873.179199], [121.101341, 4725.469238], [131.072845, 4138.606445], [131.085754, 4294.498535], [132.064987, 3185.477051], [139.249924, 2910.874268], [143.073334, 7024.102539], [144.080704, 10501.25293], [145.100937, 6970.411133], [146.0961, 3855.22168], [147.116379, 8401.389648], [147.559692, 2856.347656], [159.067566, 19163.642578], [159.116867, 7909.19873], [160.075317, 7607.854004], [161.132065, 7863.853027], [162.091202, 6457.39502], [169.917862, 2860.26416], [171.116333, 4678.38916], [173.133087, 4488.354004], [174.078964, 2295.843262], [174.091156, 265441.6875], [185.131851, 3510.686768], [191.117584, 11557.993164], [195.730576, 3599.647705], [199.148819, 3256.7146], [207.138092, 3249.325439], [213.163605, 5744.232422], [234.911652, 2975.666016], [353.244598, 3922.809326], [355.262177, 29269.365234], [369.475769, 4186.953125], [402.299988, 22058.330078], [420.311188, 23576.980469], [522.338318, 7112.463379], [581.394226, 102012.835938]], "ms2_explained_intensity": 0.7687}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "581.394000", "EXACTMASS": "580.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1", "INCHI": "InChI=1S/C35H52N2O5/c1-20(5-10-32(40)41)26-7-8-27-33-28(18-31(39)35(26,27)3)34(2)13-11-23(15-22(34)16-30(33)38)36-14-12-21-19-37-29-9-6-24(42-4)17-25(21)29/h6,9,17,19-20,22-23,26-28,30-31,33,36-39H,5,7-8,10-16,18H2,1-4H3,(H,40,41)/t20-,22+,23?,26-,27+,28+,30-,31+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341854", "EXTRACTSCAN": "187", "SCANS": "187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "187", "FORMULA": "C35H52N2O5", "INCHIAUX": "JUCPUGJYCPCDDN-IPOGVHRFSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][=Branch2][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][Ring2][Ring2][Ring2][=C][Ring2][Ring2][Branch2]", "SPLASH": "splash10-00di-0911020000-302402ea5e7c3c3330d9"}, "peaks": [[55.054901, 153639.9375], [62.939178, 38207.441406], [64.595543, 116700.054688], [64.599182, 1167009.125], [65.368347, 38758.539062], [66.366257, 44872.800781], [67.054893, 233480.484375], [70.065804, 322589.53125], [70.06884, 66969.703125], [72.386719, 44812.890625], [79.054588, 180329.40625], [81.070412, 541743.5], [83.049881, 60417.832031], [83.085793, 128753.367188], [85.065048, 132199.234375], [91.054977, 278474.875], [92.553421, 263642.0], [93.070312, 522991.15625], [95.080238, 78013.03125], [95.085869, 821196.5], [99.044144, 134461.75], [101.059723, 205232.90625], [105.070091, 895782.0], [107.085693, 774520.0625], [109.064941, 60412.535156], [109.101341, 305368.40625], [115.054123, 203799.984375], [117.070084, 377356.0], [119.077682, 66557.757812], [119.085548, 862335.5], [121.101219, 543284.125], [123.080811, 234242.765625], [123.117058, 85587.59375], [127.074921, 92405.882812], [128.061966, 58851.945312], [129.069778, 236891.0], [130.064941, 157263.71875], [131.072739, 829571.5625], [131.085281, 691460.8125], [132.056824, 60211.253906], [133.05191, 98548.078125], [133.101013, 816530.125], [135.11673, 305669.625], [135.709732, 44397.433594], [137.09642, 104969.835938], [140.547043, 49934.632812], [141.069992, 69399.53125], [141.091034, 112727.914062], [142.065063, 246925.953125], [142.076614, 100531.84375], [143.072678, 1728908.875], [143.085175, 823400.0625], [144.080353, 489512.0], [144.093201, 137800.875], [145.100922, 1654836.25], [146.096222, 150067.4375], [147.068314, 62500.121094], [147.080261, 229659.609375], [147.116455, 983913.0625], [148.064468, 72812.5], [148.075317, 857926.4375], [149.095566, 106008.953125], [149.131973, 166833.359375], [155.08493, 320787.59375], [156.092987, 100222.6875], [157.100891, 1256534.75], [158.059982, 95043.976562], [158.108566, 55263.324219], [159.067581, 5596955.0], [159.103333, 65619.84375], [159.116577, 1752881.375], [160.075027, 63451.222656], [161.095947, 75554.203125], [161.131943, 552179.0], [162.091187, 926995.625], [163.111176, 97410.398438], [163.148148, 61486.617188], [167.107513, 78857.867188], [169.101151, 832297.8125], [170.108643, 123735.59375], [171.11647, 897551.6875], [172.123962, 71542.0], [173.083115, 105501.679688], [173.132034, 513064.59375], [174.059311, 418784.03125], [174.09108, 60300708.0], [174.122559, 359888.125], [175.11203, 70642.257812], [175.147598, 97451.96875], [181.100876, 119629.695312], [181.122833, 60163.585938], [182.108826, 76056.171875], [183.116501, 1198860.0], [184.12468, 89735.679688], [185.096176, 130722.390625], [185.132385, 1151735.875], [187.110855, 100238.140625], [187.147369, 254370.234375], [189.127197, 70182.265625], [189.163635, 88227.320312], [191.117767, 781609.25], [193.101349, 94151.21875], [193.12233, 84654.898438], [194.108719, 87176.15625], [195.116928, 191207.1875], [195.137817, 100846.421875], [196.124542, 134977.046875], [197.132294, 734590.5], [199.14772, 1113689.375], [201.163528, 192527.15625], [207.116776, 98734.007812], [207.136871, 96843.367188], [209.132492, 585744.5625], [210.139862, 302775.53125], [211.147675, 747513.1875], [212.154312, 65461.871094], [213.163284, 853202.75], [215.143036, 60097.324219], [215.178665, 144783.171875], [219.137955, 56118.695312], [220.123444, 71813.023438], [221.131805, 101019.320312], [221.152893, 55797.917969], [223.148483, 274265.84375], [225.12738, 63191.4375], [225.163254, 753288.9375], [227.143036, 591529.6875], [227.178375, 518696.125], [229.158447, 101376.507812], [233.152924, 83203.296875], [235.14798, 552272.75], [235.169937, 86310.398438], [237.162598, 242191.828125], [239.178864, 816787.625], [241.158127, 105441.945312], [241.19519, 130401.023438], [242.18837, 53021.910156], [243.137772, 52739.792969], [245.15303, 1223252.625], [247.168945, 245268.25], [249.163391, 155045.578125], [251.178635, 105380.851562], [252.188156, 116114.023438], [253.159256, 293662.5], [253.194931, 147913.84375], [254.202225, 409160.96875], [255.173553, 90282.039062], [255.210175, 147802.328125], [259.168335, 315677.3125], [261.161346, 83512.65625], [261.185486, 191495.421875], [263.178284, 81538.375], [265.193817, 62492.875], [265.600464, 51137.152344], [267.173859, 57127.261719], [271.16864, 418236.1875], [273.185364, 177153.828125], [275.178528, 118630.882812], [285.184418, 160498.703125], [291.209503, 66467.882812], [293.188446, 69055.328125], [293.223663, 72262.554688], [297.18512, 269502.125], [299.200775, 114416.53125], [311.199646, 1042300.125], [313.216278, 115890.304688], [317.225372, 290718.3125], [319.240417, 237902.078125], [327.231781, 198078.171875], [335.236267, 344774.28125], [337.251465, 258583.21875], [353.24646, 1085593.375], [355.262421, 3944596.75], [355.308533, 54035.957031], [372.289856, 182615.75], [373.271912, 57725.335938], [384.251648, 176370.484375], [384.288849, 8374450.0], [390.300568, 150332.671875], [402.299591, 2645640.75], [407.621979, 61046.722656], [408.309753, 933387.0625], [420.250854, 120075.609375], [420.309967, 5897766.0], [434.327515, 84319.992188], [545.375061, 168056.359375], [563.38324, 526969.1875], [581.393799, 21128552.0], [581.583557, 165200.21875], [582.397644, 69752.585938], [600.281738, 62077.65625]], "ms2_explained_intensity": 0.8512}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "581.394000", "EXACTMASS": "580.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1", "INCHI": "InChI=1S/C35H52N2O5/c1-20(5-10-32(40)41)26-7-8-27-33-28(18-31(39)35(26,27)3)34(2)13-11-23(15-22(34)16-30(33)38)36-14-12-21-19-37-29-9-6-24(42-4)17-25(21)29/h6,9,17,19-20,22-23,26-28,30-31,33,36-39H,5,7-8,10-16,18H2,1-4H3,(H,40,41)/t20-,22+,23?,26-,27+,28+,30-,31+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341855", "EXTRACTSCAN": "188", "SCANS": "188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "188", "FORMULA": "C35H52N2O5", "INCHIAUX": "JUCPUGJYCPCDDN-IPOGVHRFSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][=Branch2][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][Ring2][Ring2][Ring2][=C][Ring2][Ring2][Branch2]", "SPLASH": "splash10-00di-0911010000-52f215d1eb746ae22a70"}, "peaks": [[55.055, 21117.957031], [64.599167, 95380.234375], [67.054764, 19727.919922], [67.583511, 8147.705566], [69.94973, 9487.655273], [70.065666, 35850.710938], [72.724426, 10600.643555], [73.088867, 9623.986328], [79.054733, 27093.787109], [79.46801, 9090.867188], [81.070518, 64125.882812], [82.023331, 8984.914062], [83.049744, 12760.145508], [83.086212, 10489.892578], [85.065102, 26787.865234], [85.527634, 9710.817383], [91.054527, 42997.289062], [92.549316, 48454.878906], [93.070396, 51774.75], [95.085922, 84712.484375], [96.476723, 8790.619141], [99.044327, 16581.367188], [101.059883, 24097.707031], [105.07019, 118437.75], [107.085777, 115994.960938], [107.713303, 8992.117188], [109.064743, 12849.456055], [109.101318, 50617.765625], [115.053749, 13005.685547], [117.069847, 43905.074219], [119.085617, 153371.359375], [121.101372, 56826.589844], [123.080498, 17848.662109], [123.116829, 18336.435547], [128.061646, 10104.413086], [129.069641, 21567.796875], [130.066345, 10233.848633], [131.074402, 54537.457031], [131.08522, 102758.15625], [133.100937, 108196.859375], [135.116776, 53417.941406], [142.065155, 15055.603516], [143.072617, 98555.679688], [143.085083, 58117.628906], [144.080841, 76080.53125], [144.091507, 14722.662109], [145.101028, 225466.625], [147.080353, 23214.443359], [147.11673, 136066.28125], [148.07547, 61181.679688], [149.095947, 18474.699219], [149.132675, 24721.988281], [155.085419, 21056.96875], [157.100876, 123812.601562], [159.067673, 354566.25], [159.116669, 196990.828125], [161.132095, 77071.453125], [162.090759, 82726.585938], [165.127563, 16831.576172], [169.1008, 45311.78125], [171.116562, 76093.703125], [173.132095, 72259.8125], [174.091156, 4922900.0], [174.123016, 34295.035156], [175.095322, 12310.62207], [175.110321, 17270.826172], [175.14801, 39021.726562], [181.121552, 22086.111328], [183.116959, 57012.851562], [184.124756, 10827.413086], [185.132446, 104662.414062], [187.111221, 11930.176758], [187.147141, 48229.179688], [191.117905, 291714.53125], [193.121933, 23191.974609], [195.116592, 12544.829102], [195.138412, 15640.610352], [197.132034, 47543.0], [199.148041, 173594.4375], [201.163666, 34038.660156], [205.122177, 11882.09375], [207.137589, 14263.506836], [209.132233, 57077.125], [211.147537, 70942.398438], [212.155502, 15117.43457], [213.163193, 155520.71875], [215.14183, 13735.469727], [215.179291, 25689.994141], [221.153305, 17965.486328], [223.148041, 26369.964844], [225.162796, 44913.289062], [227.143311, 58763.664062], [227.178543, 81775.726562], [237.163269, 34728.882812], [239.178879, 122069.53125], [241.194443, 28580.962891], [245.15332, 72613.953125], [247.168976, 43200.597656], [249.162949, 13446.662109], [253.194214, 13688.386719], [254.202148, 70093.234375], [255.210632, 30784.160156], [259.169006, 47697.914062], [261.184998, 27293.833984], [273.184387, 38990.648438], [287.201385, 12843.458984], [299.199371, 12353.648438], [311.199097, 17509.402344], [319.242188, 26824.443359], [321.630341, 9930.467773], [327.231659, 12151.299805], [337.251007, 45205.6875], [353.24704, 106302.710938], [355.262573, 702479.6875], [384.288422, 86425.679688], [402.299652, 255529.375], [413.867126, 11034.864258], [420.309998, 398326.40625], [420.367218, 12409.225586], [420.712463, 10016.488281], [581.394043, 1685126.875]], "ms2_explained_intensity": 0.8516}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.405000", "EXACTMASS": "520.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)32-12-4-5-13-33-27(30)31/h17-24,26,32,34-35H,4-16H2,1-3H3,(H,36,37)(H4,30,31,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341856", "EXTRACTSCAN": "189", "SCANS": "189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "189", "INCHIAUX": "WLZHOKVEPRRGMB-MWLGNEHFSA-N", "FORMULA": "C29H52N4O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0229-3910180000-4100e7bd7025d746113d"}, "peaks": [[51.370831, 3624.929199], [51.373001, 12840.791016], [55.030159, 3054.134521], [55.054989, 4129.298828], [57.930679, 8312.975586], [57.933861, 68465.03125], [58.484039, 2851.285645], [58.775299, 2780.475586], [59.089169, 2652.923096], [60.05629, 12435.892578], [60.876331, 3063.424561], [63.23024, 3439.529785], [67.054588, 3201.513428], [72.077362, 6373.091797], [72.081467, 219915.0], [72.084839, 3476.779541], [72.085609, 5638.422852], [79.05484, 6232.605957], [81.070374, 12101.666992], [83.086113, 3439.058105], [91.054733, 11736.90625], [92.550369, 15661.380859], [93.07032, 9971.374023], [95.08577, 15784.905273], [97.076477, 84368.171875], [99.04438, 3546.010742], [101.059822, 5042.785645], [105.07032, 28805.509766], [107.0858, 25738.939453], [109.101379, 12266.507812], [113.199516, 3257.874023], [114.102783, 948193.9375], [117.069962, 4793.052246], [119.08567, 30533.474609], [121.101517, 15318.453125], [123.080566, 7034.510254], [131.085327, 16840.882812], [131.128983, 33714.480469], [132.065842, 4068.844971], [133.100876, 19474.273438], [135.116745, 9947.270508], [143.085464, 13245.261719], [145.100876, 41604.933594], [147.116821, 28899.070312], [149.132629, 4419.760254], [157.100967, 15885.892578], [159.116547, 29408.46875], [161.132278, 15384.261719], [169.100998, 8240.005859], [171.116867, 15983.525391], [173.132355, 14916.404297], [174.090881, 5183.791992], [180.348541, 3443.909912], [183.116531, 7725.163574], [185.132416, 20667.589844], [187.147903, 8655.025391], [195.117569, 3368.728516], [197.133041, 10009.790039], [199.147797, 23839.865234], [201.164261, 3784.439209], [209.132523, 9658.486328], [211.147797, 14651.40918], [213.163483, 21962.111328], [215.18045, 3672.244873], [225.163574, 10722.357422], [226.167877, 4367.947754], [227.142792, 9532.708984], [227.17923, 15486.15918], [237.163712, 5189.280762], [239.178528, 19294.474609], [241.194489, 3713.517822], [245.153687, 9516.961914], [247.169464, 12353.637695], [254.202576, 12730.822266], [255.211411, 7094.906738], [259.169647, 8864.09375], [261.18399, 6127.460449], [273.184265, 9891.014648], [319.243042, 6667.274902], [355.261688, 63058.980469], [384.62088, 4152.328125], [462.356964, 246208.59375], [521.241821, 8952.740234], [521.405457, 1314146.125], [521.567993, 11562.882812], [529.013306, 3558.705322], [532.830627, 4242.777832]], "ms2_explained_intensity": 0.6038}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.406000", "EXACTMASS": "520.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)32-12-4-5-13-33-27(30)31/h17-24,26,32,34-35H,4-16H2,1-3H3,(H,36,37)(H4,30,31,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341857", "EXTRACTSCAN": "190", "SCANS": "190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "190", "INCHIAUX": "WLZHOKVEPRRGMB-MWLGNEHFSA-N", "FORMULA": "C29H52N4O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0229-2500290000-1fa45362951218250bb4"}, "peaks": [[51.370579, 7109.609863], [51.37294, 19068.332031], [55.02998, 4619.964844], [57.933861, 75262.15625], [59.43988, 3486.223633], [65.804718, 2777.030762], [69.058098, 3653.873779], [72.077408, 4833.640625], [72.081482, 199577.640625], [72.084892, 3540.720459], [72.085609, 6302.697754], [79.055206, 4372.761719], [81.070297, 7695.947266], [83.086403, 4517.450195], [91.054558, 5420.535156], [92.550484, 17520.214844], [92.555931, 6117.344238], [93.070503, 3917.593018], [95.085869, 11070.888672], [97.076408, 61287.402344], [105.070259, 16974.183594], [107.085808, 9388.046875], [109.101341, 3985.98999], [114.102791, 695744.375], [119.08577, 16293.117188], [120.373573, 3464.106445], [121.101227, 8249.317383], [122.101547, 3883.32959], [130.349182, 6294.303711], [131.085281, 10865.901367], [131.128738, 8529.90918], [132.065567, 8241.795898], [133.101151, 15973.386719], [143.085236, 7988.817871], [145.100998, 20066.636719], [147.116623, 21403.304688], [157.083435, 3856.909668], [157.101074, 10759.19043], [159.116638, 20550.667969], [161.132248, 7457.070312], [163.047302, 3780.739258], [169.099731, 4207.05957], [171.116562, 10253.714844], [173.132248, 6482.027832], [174.090515, 4821.733887], [181.122375, 3997.32373], [183.117477, 3904.240234], [185.132034, 9060.584961], [187.147415, 4394.872559], [197.132263, 7950.546387], [199.148773, 11602.453125], [201.163742, 5646.036621], [213.163635, 12247.918945], [227.144073, 5001.125488], [239.178925, 20546.888672], [245.153198, 5679.612793], [254.201797, 6812.256836], [255.210159, 6371.456055], [268.372681, 5404.497559], [355.260406, 30636.238281], [426.334686, 6874.048828], [444.345795, 12838.134766], [447.662933, 4770.591797], [448.60025, 3942.406494], [462.356995, 382974.6875], [468.360687, 17155.160156], [486.368164, 4715.068359], [504.377716, 17242.269531], [521.243347, 9292.873047], [521.405518, 1456751.875], [521.567505, 11663.594727]], "ms2_explained_intensity": 0.5162}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.405000", "EXACTMASS": "520.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)33-27(31)32-13-5-4-12-30/h17-24,26,34-35H,4-16,30H2,1-3H3,(H,36,37)(H3,31,32,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341858", "EXTRACTSCAN": "191", "SCANS": "191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "191", "INCHIAUX": "WJLDQQKYRCCLFL-MWLGNEHFSA-N", "FORMULA": "C29H52N4O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0229-3910180000-4100e7bd7025d746113d"}, "peaks": [[51.370831, 3624.929199], [51.373001, 12840.791016], [55.030159, 3054.134521], [55.054989, 4129.298828], [57.930679, 8312.975586], [57.933861, 68465.03125], [58.484039, 2851.285645], [58.775299, 2780.475586], [59.089169, 2652.923096], [60.05629, 12435.892578], [60.876331, 3063.424561], [63.23024, 3439.529785], [67.054588, 3201.513428], [72.077362, 6373.091797], [72.081467, 219915.0], [72.084839, 3476.779541], [72.085609, 5638.422852], [79.05484, 6232.605957], [81.070374, 12101.666992], [83.086113, 3439.058105], [91.054733, 11736.90625], [92.550369, 15661.380859], [93.07032, 9971.374023], [95.08577, 15784.905273], [97.076477, 84368.171875], [99.04438, 3546.010742], [101.059822, 5042.785645], [105.07032, 28805.509766], [107.0858, 25738.939453], [109.101379, 12266.507812], [113.199516, 3257.874023], [114.102783, 948193.9375], [117.069962, 4793.052246], [119.08567, 30533.474609], [121.101517, 15318.453125], [123.080566, 7034.510254], [131.085327, 16840.882812], [131.128983, 33714.480469], [132.065842, 4068.844971], [133.100876, 19474.273438], [135.116745, 9947.270508], [143.085464, 13245.261719], [145.100876, 41604.933594], [147.116821, 28899.070312], [149.132629, 4419.760254], [157.100967, 15885.892578], [159.116547, 29408.46875], [161.132278, 15384.261719], [169.100998, 8240.005859], [171.116867, 15983.525391], [173.132355, 14916.404297], [174.090881, 5183.791992], [180.348541, 3443.909912], [183.116531, 7725.163574], [185.132416, 20667.589844], [187.147903, 8655.025391], [195.117569, 3368.728516], [197.133041, 10009.790039], [199.147797, 23839.865234], [201.164261, 3784.439209], [209.132523, 9658.486328], [211.147797, 14651.40918], [213.163483, 21962.111328], [215.18045, 3672.244873], [225.163574, 10722.357422], [226.167877, 4367.947754], [227.142792, 9532.708984], [227.17923, 15486.15918], [237.163712, 5189.280762], [239.178528, 19294.474609], [241.194489, 3713.517822], [245.153687, 9516.961914], [247.169464, 12353.637695], [254.202576, 12730.822266], [255.211411, 7094.906738], [259.169647, 8864.09375], [261.18399, 6127.460449], [273.184265, 9891.014648], [319.243042, 6667.274902], [355.261688, 63058.980469], [384.62088, 4152.328125], [462.356964, 246208.59375], [521.241821, 8952.740234], [521.405457, 1314146.125], [521.567993, 11562.882812], [529.013306, 3558.705322], [532.830627, 4242.777832]], "ms2_explained_intensity": 0.6038}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.406000", "EXACTMASS": "520.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)33-27(31)32-13-5-4-12-30/h17-24,26,34-35H,4-16,30H2,1-3H3,(H,36,37)(H3,31,32,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341859", "EXTRACTSCAN": "192", "SCANS": "192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "192", "INCHIAUX": "WJLDQQKYRCCLFL-MWLGNEHFSA-N", "FORMULA": "C29H52N4O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0229-2500290000-1fa45362951218250bb4"}, "peaks": [[51.370579, 7109.609863], [51.37294, 19068.332031], [55.02998, 4619.964844], [57.933861, 75262.15625], [59.43988, 3486.223633], [65.804718, 2777.030762], [69.058098, 3653.873779], [72.077408, 4833.640625], [72.081482, 199577.640625], [72.084892, 3540.720459], [72.085609, 6302.697754], [79.055206, 4372.761719], [81.070297, 7695.947266], [83.086403, 4517.450195], [91.054558, 5420.535156], [92.550484, 17520.214844], [92.555931, 6117.344238], [93.070503, 3917.593018], [95.085869, 11070.888672], [97.076408, 61287.402344], [105.070259, 16974.183594], [107.085808, 9388.046875], [109.101341, 3985.98999], [114.102791, 695744.375], [119.08577, 16293.117188], [120.373573, 3464.106445], [121.101227, 8249.317383], [122.101547, 3883.32959], [130.349182, 6294.303711], [131.085281, 10865.901367], [131.128738, 8529.90918], [132.065567, 8241.795898], [133.101151, 15973.386719], [143.085236, 7988.817871], [145.100998, 20066.636719], [147.116623, 21403.304688], [157.083435, 3856.909668], [157.101074, 10759.19043], [159.116638, 20550.667969], [161.132248, 7457.070312], [163.047302, 3780.739258], [169.099731, 4207.05957], [171.116562, 10253.714844], [173.132248, 6482.027832], [174.090515, 4821.733887], [181.122375, 3997.32373], [183.117477, 3904.240234], [185.132034, 9060.584961], [187.147415, 4394.872559], [197.132263, 7950.546387], [199.148773, 11602.453125], [201.163742, 5646.036621], [213.163635, 12247.918945], [227.144073, 5001.125488], [239.178925, 20546.888672], [245.153198, 5679.612793], [254.201797, 6812.256836], [255.210159, 6371.456055], [268.372681, 5404.497559], [355.260406, 30636.238281], [426.334686, 6874.048828], [444.345795, 12838.134766], [447.662933, 4770.591797], [448.60025, 3942.406494], [462.356995, 382974.6875], [468.360687, 17155.160156], [486.368164, 4715.068359], [504.377716, 17242.269531], [521.243347, 9292.873047], [521.405518, 1456751.875], [521.567505, 11663.594727]], "ms2_explained_intensity": 0.5162}, {"metadata": {"COMPOUND_NAME": "Dopamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "544.363000", "EXACTMASS": "543.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341860", "EXTRACTSCAN": "193", "SCANS": "193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "193", "FORMULA": "C32H49NO6", "INCHIAUX": "DVLPJQOWUIXUGE-RHGDXWNWSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000l-1921020000-daeea0aa365cab6150ad"}, "peaks": [[53.911579, 44486.492188], [55.05489, 208191.109375], [60.47961, 61982.941406], [60.481178, 108978.796875], [60.484631, 797421.25], [60.771629, 42334.398438], [67.055107, 280845.5], [74.785759, 52846.832031], [79.054863, 337882.71875], [80.405548, 46034.332031], [81.07048, 830817.4375], [81.125687, 45563.941406], [83.049698, 114744.609375], [83.086021, 217227.25], [85.065247, 202101.78125], [91.054741, 1176655.5], [92.548538, 243700.125], [92.555038, 198371.5625], [93.070381, 726647.3125], [95.080307, 83567.0625], [95.085999, 1048174.5], [96.602524, 44784.613281], [97.065689, 63803.863281], [99.044617, 157445.328125], [101.060066, 409560.96875], [105.070183, 1441175.875], [107.0858, 1335451.125], [109.065063, 245524.109375], [109.101357, 544552.6875], [117.069893, 363923.46875], [119.049271, 843343.75], [119.085617, 1673485.75], [121.10144, 817030.1875], [123.080643, 167808.1875], [123.116837, 175064.6875], [127.075333, 108750.4375], [128.062805, 72550.5], [129.069855, 178435.640625], [131.085419, 1064695.875], [133.101212, 1200147.375], [135.08075, 97915.554688], [135.116684, 599629.6875], [137.038208, 127213.148438], [137.059586, 18235694.0], [137.0952, 108159.632812], [139.075348, 76594.1875], [141.091354, 64773.070312], [142.077698, 90812.65625], [143.085236, 732421.5], [144.092682, 133337.765625], [145.101089, 2673609.5], [146.108521, 54849.492188], [147.080093, 54923.914062], [147.116699, 1795640.875], [147.128433, 87269.09375], [149.096161, 144991.109375], [149.132401, 396763.375], [153.090942, 109140.539062], [154.08609, 8246419.0], [155.085632, 112633.84375], [156.093369, 84935.460938], [157.101059, 1270043.625], [158.10907, 118092.570312], [159.103195, 81589.9375], [159.116653, 2246679.75], [159.130463, 62302.324219], [161.132278, 917513.625], [163.111588, 182022.5], [163.147614, 129732.335938], [167.106598, 131608.671875], [169.100937, 452147.0], [170.108505, 87164.1875], [171.116669, 1032540.4375], [172.125198, 62649.617188], [173.097061, 54005.894531], [173.132446, 993558.75], [175.111221, 208050.09375], [175.148361, 225046.90625], [177.127869, 78879.335938], [179.106049, 68741.226562], [181.101349, 165071.15625], [181.122284, 147558.140625], [183.116653, 680543.5625], [185.096176, 136693.359375], [185.132187, 1303045.5], [186.139908, 73996.953125], [187.112228, 115561.914062], [187.148163, 593594.6875], [189.127136, 78284.578125], [189.163208, 140601.890625], [191.107269, 91644.953125], [191.143326, 81825.804688], [193.101242, 61522.953125], [193.122345, 159621.390625], [195.116806, 113658.710938], [195.137451, 121094.992188], [196.124252, 102391.460938], [197.132599, 364146.625], [198.139313, 93508.515625], [199.111267, 59119.664062], [199.147873, 1728587.875], [201.125809, 58516.878906], [201.163467, 496115.78125], [205.122314, 51121.164062], [207.137665, 152271.5], [209.132248, 631716.875], [210.140839, 74541.054688], [211.147598, 812228.8125], [212.156067, 83616.492188], [213.163406, 1694942.375], [215.144806, 69982.851562], [215.179047, 335392.875], [219.138977, 63579.09375], [221.153717, 221649.4375], [223.148453, 219273.953125], [225.163361, 469308.8125], [227.143951, 567969.0625], [227.178879, 1041732.875], [229.158508, 249000.703125], [229.19371, 79746.34375], [233.153717, 133017.328125], [235.147751, 69403.78125], [235.16954, 84669.34375], [237.164108, 308130.78125], [239.179138, 1387484.75], [239.202499, 101095.53125], [241.158661, 217305.5], [241.194672, 326555.8125], [243.173935, 131402.75], [245.153259, 797368.6875], [247.168945, 655801.8125], [249.162704, 77945.453125], [253.196091, 102345.148438], [254.202103, 775215.1875], [255.17392, 106938.851562], [255.210403, 277842.4375], [259.169067, 503018.40625], [261.184967, 503343.34375], [273.184326, 542954.375], [275.201752, 68075.507812], [287.199493, 157198.421875], [299.199036, 105337.296875], [309.258209, 63760.914062], [313.216339, 60775.964844], [319.241913, 309673.4375], [337.252716, 456570.4375], [355.262543, 6388789.0], [544.36261, 14404509.0], [545.36731, 98900.984375]], "ms2_explained_intensity": 0.8361}, {"metadata": {"COMPOUND_NAME": "Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "544.363000", "EXACTMASS": "543.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341861", "EXTRACTSCAN": "194", "SCANS": "194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "194", "INCHIAUX": "DVLPJQOWUIXUGE-RHGDXWNWSA-N", "FORMULA": "C32H49NO6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000f-1910040000-88e593df11e6475a8cbd"}, "peaks": [[55.054981, 224597.828125], [55.057301, 44108.59375], [56.482239, 48812.480469], [58.483471, 77119.601562], [60.481232, 236672.796875], [60.48465, 1931125.375], [64.315163, 44968.199219], [65.039658, 53994.664062], [67.055031, 385739.75], [69.070679, 93129.53125], [79.054848, 359255.875], [81.070503, 802654.375], [83.049728, 118943.773438], [83.086082, 233853.96875], [85.065269, 242020.046875], [91.05471, 1570650.125], [92.552643, 448155.875], [93.070396, 919069.375], [95.049477, 71846.171875], [95.085991, 1110204.25], [97.064934, 89055.671875], [97.102074, 75809.390625], [99.044609, 176866.75], [100.158363, 54234.4375], [101.060318, 322501.5625], [101.06588, 58798.785156], [105.063187, 59161.4375], [105.07019, 1338051.375], [106.292107, 56585.621094], [107.085793, 1427425.25], [109.065117, 230560.828125], [109.101517, 545615.25], [115.076027, 58018.878906], [117.070221, 350516.84375], [119.049263, 1188349.125], [119.085663, 1654397.625], [119.094368, 64910.585938], [121.101257, 992707.75], [123.080544, 226911.359375], [123.11702, 128319.101562], [127.075546, 101423.875], [128.641998, 59672.910156], [129.069687, 185737.828125], [131.085388, 1128922.875], [133.101028, 1409285.75], [135.080811, 141217.3125], [135.11676, 615039.9375], [136.088196, 75676.953125], [137.018539, 67268.671875], [137.0383, 127053.703125], [137.042618, 170769.9375], [137.05957, 28807284.0], [137.081619, 189474.078125], [141.090698, 58571.535156], [142.077713, 80984.429688], [143.085464, 866804.125], [145.089233, 73245.101562], [145.101044, 2544238.75], [146.108963, 62081.304688], [147.116592, 1745036.375], [147.128525, 100471.59375], [149.096329, 160201.734375], [149.132126, 332112.53125], [151.11145, 89231.570312], [152.070526, 166604.359375], [153.091064, 118992.046875], [154.08606, 9638230.0], [155.085617, 175335.953125], [157.100983, 1271402.5], [159.116608, 2135549.75], [161.132278, 1047282.5], [163.111435, 179941.921875], [163.148087, 145368.84375], [163.721039, 51507.722656], [165.128281, 87364.117188], [166.042404, 52317.996094], [167.106186, 95290.34375], [169.101074, 427042.46875], [170.10968, 96873.0625], [171.116501, 1084277.875], [172.124466, 100284.765625], [173.132416, 860574.0], [175.11116, 177957.984375], [175.147766, 325891.375], [177.12735, 143502.21875], [181.101227, 100438.90625], [181.122177, 202159.890625], [183.116699, 636866.0625], [185.096634, 132782.828125], [185.13237, 1360800.375], [185.148254, 99150.734375], [186.13945, 127601.78125], [187.112366, 105745.835938], [187.14798, 675601.5625], [189.127457, 95781.546875], [189.163696, 118173.921875], [191.107376, 71846.195312], [192.100891, 79736.835938], [193.122589, 183164.84375], [195.116653, 154144.828125], [195.137405, 73540.882812], [196.124222, 165379.15625], [197.132233, 393835.25], [198.141068, 79168.664062], [199.147903, 1823355.0], [201.1642, 340878.0], [207.118942, 69129.039062], [207.137634, 174248.5], [209.132309, 442715.0], [211.147598, 626175.625], [212.155212, 118498.695312], [213.163391, 1328722.0], [215.143219, 91390.03125], [215.178528, 365537.28125], [221.153397, 115894.734375], [223.148407, 143479.953125], [225.162537, 323213.6875], [227.143326, 583530.5625], [227.178772, 971327.125], [227.20047, 87447.851562], [229.159592, 115667.203125], [229.194656, 76728.507812], [233.152634, 63008.820312], [235.147919, 77807.90625], [237.164597, 256028.375], [239.179123, 1836808.875], [239.201996, 103467.914062], [241.158173, 132947.65625], [241.193695, 254050.0], [243.174927, 60406.742188], [245.153107, 662979.625], [247.168839, 471106.53125], [249.185745, 63841.695312], [253.194885, 111083.53125], [254.202652, 908337.8125], [255.173096, 90502.234375], [255.210083, 337775.375], [259.169373, 354146.75], [261.185059, 242002.859375], [263.179779, 67528.117188], [271.171631, 75366.890625], [273.184296, 325298.875], [277.196289, 115245.96875], [285.184662, 109006.664062], [295.239685, 79572.898438], [299.20105, 74102.3125], [309.256897, 99210.046875], [313.218475, 148710.5], [319.242981, 202925.828125], [337.252594, 247564.9375], [355.219757, 73309.710938], [355.262512, 3798567.25], [384.288452, 77984.710938], [408.311584, 183710.140625], [420.304108, 66176.171875], [453.973236, 59410.742188], [508.340363, 928455.625], [526.352478, 1405348.125], [526.414124, 40044.894531], [544.362488, 35398468.0], [544.536926, 233820.234375], [545.367065, 208179.265625]], "ms2_explained_intensity": 0.7068}, {"metadata": {"COMPOUND_NAME": "Dopamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "566.344000", "EXACTMASS": "543.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341862", "EXTRACTSCAN": "195", "SCANS": "195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "195", "FORMULA": "C32H49NO6", "INCHIAUX": "DVLPJQOWUIXUGE-RHGDXWNWSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-014i-1641190000-ff1c3aa63de972d8e9f8"}, "peaks": [[62.927071, 9970.945312], [67.19281, 2542.024902], [68.617508, 2462.152344], [71.251106, 2723.748047], [73.400688, 2496.237061], [79.12455, 2486.555664], [90.903214, 2825.040527], [92.551453, 16662.394531], [123.801628, 2791.772705], [125.925331, 3159.182861], [131.866501, 3100.76123], [138.801025, 3179.425537], [143.07283, 2894.082031], [144.08046, 4738.166504], [159.067993, 4048.025635], [160.075546, 60690.859375], [162.090164, 3567.968994], [162.3535, 3268.338867], [166.693329, 2837.705811], [172.076202, 3184.494385], [174.091141, 38398.582031], [187.086411, 4436.723633], [189.102005, 14234.237305], [200.070679, 21529.527344], [201.101944, 27878.53125], [215.081177, 10566.689453], [229.096771, 46979.757812], [319.141052, 3887.009521], [331.14267, 5412.674805], [359.137695, 5609.818848], [376.165894, 8773.467773], [378.554749, 3046.047363], [403.210938, 6817.855957], [404.81073, 3112.248047], [430.288483, 4172.514648], [442.293121, 10062.255859], [566.344299, 211259.265625]], "ms2_explained_intensity": 0.4265}, {"metadata": {"COMPOUND_NAME": "GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "494.348000", "EXACTMASS": "493.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341863", "EXTRACTSCAN": "196", "SCANS": "196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "196", "FORMULA": "C28H47NO6", "INCHIAUX": "CQEIEXLLVNFHAB-ZVZDPSBCSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-2720900000-08780777f6cdf900a743"}, "peaks": [[50.92487, 71802.914062], [52.926079, 121900.625], [54.927349, 1057054.5], [55.055, 87008.820312], [67.054832, 122419.25], [69.034302, 150531.296875], [79.054787, 232384.984375], [81.070427, 607899.1875], [83.085922, 101818.101562], [85.065331, 134183.8125], [86.060577, 937686.375], [87.044563, 1652707.75], [91.054779, 233540.171875], [92.55352, 607376.5625], [93.070549, 495924.84375], [95.085876, 534811.0], [101.059761, 179829.28125], [104.070908, 4628174.0], [104.077911, 202274.46875], [105.070229, 646421.875], [105.337967, 94406.601562], [107.085823, 680254.1875], [109.064659, 151100.6875], [109.101311, 356157.125], [117.069794, 127130.257812], [119.08564, 958325.25], [119.797897, 90318.28125], [120.4011, 105390.992188], [120.493828, 95110.007812], [121.101303, 482686.75], [122.275017, 99112.585938], [123.583794, 107829.335938], [131.085403, 506571.96875], [133.101028, 704239.5], [135.116638, 307328.625], [143.085358, 305504.34375], [145.101013, 1362351.75], [147.116852, 1022517.5], [149.132202, 183944.6875], [155.085922, 133217.859375], [157.100906, 768843.4375], [159.116699, 1047875.25], [160.612976, 92492.289062], [161.132629, 499382.875], [163.112442, 103289.054688], [168.162582, 90282.640625], [169.101303, 271701.03125], [171.116318, 688134.625], [172.540268, 114498.914062], [173.131958, 546954.875], [175.147064, 159654.859375], [183.116348, 343390.8125], [185.132141, 700316.25], [187.1483, 270749.34375], [197.133026, 189739.859375], [199.147964, 874710.125], [201.164322, 183259.0625], [207.138367, 128523.960938], [209.132278, 263405.4375], [211.147827, 410565.96875], [213.163315, 762882.3125], [215.142853, 105867.929688], [215.178864, 193430.078125], [223.148407, 102026.023438], [225.163971, 146933.84375], [227.1427, 331579.25], [227.179733, 468938.1875], [237.163177, 108114.898438], [239.178619, 1049650.875], [241.194702, 151808.796875], [245.153122, 361584.09375], [247.169266, 221601.3125], [254.20285, 582226.5], [255.209946, 126483.085938], [259.168823, 195561.625], [261.18631, 208090.703125], [273.184418, 204205.875], [273.227234, 98542.773438], [287.199829, 122613.492188], [319.240601, 158630.390625], [337.252014, 192009.578125], [341.45047, 108324.617188], [355.262238, 2115773.75], [458.325714, 2148799.5], [476.336456, 2309902.25], [494.346893, 19794030.0]], "ms2_explained_intensity": 0.6202}, {"metadata": {"COMPOUND_NAME": "GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "494.347000", "EXACTMASS": "493.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341864", "EXTRACTSCAN": "197", "SCANS": "197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "197", "FORMULA": "C28H47NO6", "INCHIAUX": "CQEIEXLLVNFHAB-ZVZDPSBCSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-2932500000-31aa43bd7899c6af38f7"}, "peaks": [[54.927311, 183538.03125], [55.055061, 14926.536133], [65.091766, 9978.033203], [67.054802, 37347.972656], [69.034012, 39924.035156], [69.07045, 12339.911133], [71.049652, 11300.006836], [79.054718, 52391.984375], [81.070503, 133090.609375], [83.049713, 18772.90625], [83.086014, 30942.677734], [85.065361, 19165.738281], [86.060547, 176419.09375], [87.044601, 396757.25], [87.049988, 23062.433594], [91.054573, 58353.710938], [91.735092, 14343.613281], [92.546967, 19661.683594], [92.553329, 52188.578125], [93.070251, 94403.4375], [95.086014, 146705.25], [97.10128, 17124.498047], [99.04438, 26434.140625], [101.060028, 62295.5625], [104.070923, 1129207.75], [105.07019, 174597.015625], [107.085831, 184149.015625], [109.101471, 70887.515625], [117.070053, 40928.09375], [119.085693, 269817.375], [121.101219, 101383.484375], [123.080589, 41202.890625], [123.117073, 13350.768555], [123.584518, 14823.494141], [124.280983, 11359.083008], [127.075302, 11969.825195], [129.069855, 21067.496094], [131.085403, 155531.75], [133.101196, 181621.078125], [135.080566, 24447.939453], [135.116852, 88824.570312], [143.085342, 102427.9375], [144.092911, 14691.975586], [145.089371, 16256.291992], [145.100998, 383408.40625], [147.116623, 257189.109375], [149.096069, 23724.888672], [149.132446, 47282.21875], [151.110245, 14532.256836], [155.085678, 21753.09375], [157.101105, 171891.75], [159.116638, 326367.53125], [159.128952, 24188.970703], [161.13269, 115338.171875], [162.422028, 13521.774414], [163.110733, 12025.621094], [167.106873, 20564.005859], [169.100418, 59305.710938], [170.108139, 15232.844727], [171.116333, 135354.71875], [172.124557, 23205.814453], [173.132202, 115578.054688], [175.111908, 24454.664062], [175.148422, 41657.351562], [181.098923, 13469.670898], [181.122437, 38939.457031], [183.116745, 122161.25], [185.095459, 16574.337891], [185.132278, 192294.171875], [186.14093, 16380.265625], [187.110748, 17017.367188], [187.147675, 86407.101562], [188.551544, 11624.608398], [189.126846, 19001.787109], [191.107025, 24675.353516], [193.103607, 11393.671875], [193.122162, 27560.515625], [194.108337, 13682.738281], [195.117752, 13543.598633], [195.137558, 28607.90625], [196.124939, 22878.166016], [197.133163, 64594.910156], [199.147873, 283476.4375], [201.16423, 54772.234375], [205.122009, 16994.652344], [207.139038, 14656.163086], [209.132782, 70046.3125], [210.140182, 19059.882812], [211.147461, 82112.65625], [212.156265, 13965.773438], [213.163422, 219157.78125], [215.179245, 43478.324219], [221.153488, 22893.476562], [223.147949, 26442.041016], [225.163437, 70209.601562], [227.142944, 114991.46875], [227.178574, 154733.0], [229.158249, 30103.978516], [229.194702, 13222.807617], [233.152328, 19162.193359], [235.169907, 22873.84375], [237.163788, 53721.304688], [239.178772, 194863.671875], [241.157822, 33120.496094], [241.19458, 55752.046875], [243.176041, 16546.087891], [245.153198, 147036.140625], [247.168625, 115060.851562], [249.184692, 19784.25], [253.195053, 21248.835938], [254.20256, 122452.8125], [255.17363, 16719.949219], [255.21022, 49670.144531], [259.168365, 100480.257812], [261.18457, 67695.0625], [273.184509, 63220.75], [287.200195, 15755.115234], [299.198975, 25268.738281], [319.239777, 80804.28125], [337.251923, 88347.0], [342.439514, 15278.493164], [355.262543, 1108921.625], [458.325958, 39974.851562], [461.818695, 13226.454102], [466.139587, 13336.12207], [476.333557, 24268.470703], [494.346893, 3403746.75]], "ms2_explained_intensity": 0.7261}, {"metadata": {"COMPOUND_NAME": "GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "516.330000", "EXACTMASS": "493.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341865", "EXTRACTSCAN": "198", "SCANS": "198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "198", "FORMULA": "C28H47NO6", "INCHIAUX": "CQEIEXLLVNFHAB-ZVZDPSBCSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-014i-0000290000-396e432e679d48c33766"}, "peaks": [[54.186508, 3623.635254], [55.368431, 3922.438477], [57.366699, 11952.600586], [57.369781, 121961.453125], [80.709808, 3922.763184], [92.552299, 35871.902344], [105.070343, 14168.092773], [107.085701, 5800.609375], [108.668663, 5228.956055], [109.005234, 14661.549805], [109.026176, 37157.035156], [113.144562, 5154.671875], [126.031487, 73599.914062], [129.079849, 15149.621094], [143.084656, 4459.949219], [159.11644, 5615.509277], [197.132706, 6368.282227], [199.148148, 7697.208496], [209.424088, 4801.12207], [312.377045, 5137.854492], [317.15799, 5383.381836], [355.26239, 12823.827148], [370.349762, 4810.680176], [430.292267, 323283.84375], [448.302795, 162958.84375], [450.845642, 4821.430664], [462.277252, 6386.67334], [480.284363, 26552.447266], [498.317535, 117029.375], [516.169312, 16755.376953], [516.328857, 2320288.75]], "ms2_explained_intensity": 0.2447}, {"metadata": {"COMPOUND_NAME": "Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.364000", "EXACTMASS": "501.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341866", "EXTRACTSCAN": "199", "SCANS": "199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "199", "FORMULA": "C29H47N3O4", "INCHIAUX": "LZHVBRBRMNHYKX-WOJFTJRQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0w2a-4910040000-d400aee9250b6725861d"}, "peaks": [[51.218929, 5551.199707], [51.703281, 9371.748047], [51.705219, 13969.587891], [51.81575, 34357.75], [53.039509, 20441.585938], [53.81691, 92560.460938], [54.034721, 13942.481445], [55.01857, 8809.519531], [55.055111, 120781.460938], [55.81192, 14737.193359], [55.81358, 44226.246094], [55.814999, 169815.296875], [55.818069, 1284798.75], [55.820839, 47252.167969], [56.050251, 14528.608398], [57.07056, 6089.655762], [59.049938, 10022.492188], [65.039368, 21569.818359], [67.042267, 6658.900879], [67.051231, 10200.40332], [67.054947, 302716.75], [67.057838, 3905.398438], [68.037773, 11932.601562], [68.050179, 254744.25], [69.070534, 89132.421875], [70.065659, 16875.496094], [71.049858, 23670.652344], [77.039337, 22823.992188], [79.054817, 369309.09375], [80.050278, 6301.277832], [81.045807, 8564.369141], [81.070427, 739223.6875], [82.052963, 30356.451172], [83.050652, 58964.90625], [83.060913, 2090386.875], [83.086052, 230049.9375], [85.02935, 8607.133789], [85.0653, 169609.625], [91.048828, 17233.806641], [91.054672, 435030.40625], [92.239937, 6340.183594], [92.550903, 31190.820312], [93.045158, 13930.477539], [93.064133, 12954.639648], [93.070297, 720005.625], [94.61451, 11011.040039], [95.037048, 21114.376953], [95.048363, 90664.054688], [95.05069, 98188.914062], [95.060783, 13659479.0], [95.070602, 86200.0], [95.073242, 69356.242188], [95.081131, 23278.824219], [95.085701, 925760.3125], [95.510551, 11813.805664], [97.065018, 51166.511719], [97.101173, 44786.296875], [99.044434, 177327.265625], [99.080681, 24532.863281], [101.053307, 11512.832031], [101.059998, 306100.875], [103.054672, 20323.816406], [105.045357, 10983.526367], [105.070107, 1212108.125], [106.065338, 7733.371582], [107.049553, 16650.185547], [107.085739, 1214050.0], [109.065002, 129361.945312], [109.101379, 543578.9375], [110.071533, 168220.8125], [111.080711, 31184.847656], [111.515617, 20519.945312], [112.056664, 35425.882812], [112.061623, 31161.375], [112.06617, 47528.015625], [112.070892, 190827.65625], [112.074173, 139603.40625], [112.087097, 24183478.0], [112.099747, 140281.15625], [112.103371, 136314.265625], [112.108093, 64515.675781], [112.112602, 24632.732422], [112.122276, 22467.882812], [112.662369, 15329.494141], [115.054489, 29851.503906], [115.075783, 13791.048828], [116.062393, 15869.557617], [117.061447, 10957.253906], [117.069923, 297922.21875], [119.061111, 9564.585938], [119.085548, 1716003.5], [121.065147, 58968.1875], [121.094414, 11966.994141], [121.101173, 758912.5], [123.080452, 194047.625], [123.116821, 114242.453125], [124.087387, 39376.222656], [125.095833, 23488.576172], [125.587852, 49832.984375], [127.075111, 96146.195312], [128.061691, 37630.015625], [128.194412, 8396.228516], [129.069733, 194103.375], [130.077271, 56675.886719], [131.085388, 935374.75], [132.093246, 15630.943359], [133.064453, 20989.724609], [133.101028, 1157441.375], [135.080231, 90261.835938], [135.116608, 502389.46875], [135.127213, 15489.239258], [137.095886, 84804.929688], [137.13269, 15086.904297], [139.075104, 22143.259766], [141.069595, 39541.695312], [141.090561, 53703.945312], [142.077362, 77390.96875], [143.076584, 8227.291016], [143.085312, 673331.375], [144.09314, 110750.320312], [145.092148, 39056.914062], [145.100937, 1966392.75], [146.109329, 34482.914062], [147.080841, 43174.519531], [147.091736, 9989.712891], [147.116562, 1229785.25], [149.095963, 125135.757812], [149.132278, 250605.40625], [150.102478, 168772.671875], [151.074799, 14485.267578], [151.111938, 39864.171875], [153.071289, 13433.561523], [153.091049, 43343.058594], [155.085144, 143637.0625], [156.093323, 67513.421875], [157.100967, 981144.875], [158.108414, 60457.015625], [159.080765, 24526.511719], [159.106598, 29036.833984], [159.116531, 1473036.125], [160.124588, 28668.96875], [161.096283, 60924.15625], [161.111984, 9763.631836], [161.118484, 14278.875], [161.12236, 11088.397461], [161.132172, 571511.5625], [161.146255, 14084.5625], [163.111481, 120361.375], [163.147659, 65917.078125], [165.070755, 8885.203125], [165.091217, 24439.037109], [165.127136, 58138.808594], [167.085953, 23378.033203], [167.10643, 55897.253906], [168.093887, 23650.929688], [169.100922, 315914.15625], [170.108917, 72565.304688], [171.104584, 9673.725586], [171.11644, 794479.0625], [172.124268, 79699.0], [173.096954, 49859.433594], [173.132217, 567291.9375], [174.140549, 11608.606445], [175.111481, 73966.242188], [175.147797, 166379.046875], [176.117523, 13344.339844], [177.090759, 19942.828125], [177.127136, 82944.1875], [179.086121, 16667.607422], [179.106598, 32438.230469], [179.141312, 6946.568359], [180.092667, 7744.451172], [181.100906, 72036.828125], [181.122101, 68037.859375], [182.108826, 29888.115234], [183.104034, 7250.331055], [183.116562, 457855.53125], [183.133224, 15796.202148], [184.124756, 61789.582031], [185.097107, 76541.671875], [185.132202, 890190.9375], [185.149521, 14815.198242], [186.140015, 69332.046875], [187.111984, 60303.582031], [187.147858, 319456.84375], [189.126694, 57850.847656], [189.163254, 65095.902344], [190.134872, 7033.231445], [191.106171, 46183.664062], [191.142792, 20530.480469], [193.103165, 15385.834961], [193.122192, 73476.460938], [194.108582, 28477.732422], [195.116959, 89472.21875], [195.137985, 42417.234375], [196.124466, 78027.273438], [197.132202, 360199.96875], [197.150742, 11098.293945], [198.140076, 73260.398438], [199.110718, 35877.136719], [199.12825, 14343.463867], [199.133408, 13312.831055], [199.147812, 1012688.0625], [200.15535, 34278.632812], [201.127151, 22289.298828], [201.163559, 182622.625], [203.108154, 7141.455078], [203.1427, 29730.228516], [203.179916, 7211.373535], [205.122421, 40496.769531], [205.599777, 7706.887207], [207.116745, 22033.029297], [207.137726, 61617.589844], [208.125488, 13114.978516], [209.132263, 248766.59375], [209.152435, 15302.771484], [210.139999, 29190.091797], [211.147751, 371304.65625], [212.117935, 9475.818359], [212.155792, 88020.570312], [213.127579, 35757.050781], [213.163315, 682522.3125], [214.171295, 18649.724609], [215.143387, 32012.675781], [215.178894, 115278.132812], [217.122345, 12206.884766], [217.158203, 23779.378906], [219.137985, 27695.966797], [220.124084, 9691.908203], [221.13179, 20672.578125], [221.15329, 53293.46875], [222.139526, 18106.091797], [223.147919, 90484.0], [225.163284, 236573.65625], [225.185928, 10316.760742], [226.17009, 13069.286133], [227.14325, 243328.53125], [227.178772, 460599.90625], [229.126053, 7110.562988], [229.15802, 65685.164062], [229.193207, 40536.777344], [231.138382, 16357.373047], [231.174713, 10488.472656], [233.153656, 38184.503906], [233.17218, 7701.55957], [235.14769, 56142.742188], [235.169373, 22114.576172], [237.163101, 91539.546875], [239.178925, 1095810.75], [240.185165, 9980.941406], [241.15889, 52954.785156], [241.194534, 109144.796875], [243.137756, 7321.123047], [243.174057, 26857.431641], [245.153046, 251203.90625], [247.168869, 165504.015625], [249.16275, 18749.542969], [249.185608, 15683.320312], [251.178345, 39201.824219], [253.158035, 30187.054688], [253.193924, 57389.636719], [254.202484, 389075.15625], [255.17424, 27060.324219], [255.209854, 91376.757812], [259.168976, 103500.015625], [261.161285, 13268.091797], [261.184998, 110079.046875], [263.178802, 29052.494141], [265.196869, 8229.186523], [267.175964, 9021.033203], [267.210541, 23377.398438], [269.191925, 12370.427734], [271.167114, 38706.519531], [273.184387, 134036.140625], [275.204224, 9491.844727], [277.194733, 15567.410156], [279.212646, 7419.78418], [281.189178, 16383.266602], [282.234314, 11536.575195], [285.18454, 29701.431641], [286.193695, 11466.754883], [287.198761, 38322.171875], [293.194061, 10323.09082], [293.227448, 17391.037109], [295.20401, 20790.898438], [295.242218, 22494.966797], [297.184265, 12969.695312], [297.785522, 10633.822266], [297.816956, 8930.665039], [299.200775, 49187.265625], [309.256989, 20763.052734], [311.19989, 44594.289062], [313.215149, 61334.207031], [317.226349, 23987.474609], [319.242279, 54466.164062], [325.214417, 8741.666992], [327.229492, 17622.201172], [335.234711, 11022.956055], [337.250366, 61350.003906], [353.247406, 53456.535156], [355.262268, 740375.125], [372.284821, 10038.472656], [384.288605, 356850.625], [384.338501, 16595.181641], [402.298645, 84670.34375], [402.592865, 13615.445312], [420.310089, 95616.5625], [464.328491, 10755.02832], [466.342072, 726314.875], [482.340424, 10616.313477], [484.352448, 1850816.375], [496.974792, 15412.733398], [500.346375, 16875.126953], [502.074127, 22360.398438], [502.121857, 25868.128906], [502.163788, 44609.171875], [502.207977, 169610.84375], [502.238373, 87937.625], [502.362823, 24991334.0], [502.483032, 181818.84375], [502.515442, 179357.609375], [502.560303, 72770.757812], [502.602753, 33121.613281], [502.690369, 18145.060547], [503.365051, 24438.433594], [507.839935, 14954.444336]], "ms2_explained_intensity": 0.7299}, {"metadata": {"COMPOUND_NAME": "Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "524.345000", "EXACTMASS": "501.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341867", "EXTRACTSCAN": "200", "SCANS": "200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "200", "FORMULA": "C29H47N3O4", "INCHIAUX": "LZHVBRBRMNHYKX-WOJFTJRQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-00di-1201090000-bf635768d8a906e01093"}, "peaks": [[58.25737, 6426.192871], [58.260529, 24587.472656], [63.434189, 2377.243164], [90.037857, 12439.979492], [92.550926, 13061.987305], [93.070427, 4438.020508], [95.086304, 4263.868164], [97.069077, 2543.216553], [105.070374, 3049.297607], [109.101448, 4991.920898], [118.033127, 3607.791504], [119.085716, 5132.849609], [121.101669, 3397.262695], [131.085373, 3350.97168], [132.065262, 3123.173096], [133.10112, 3895.479004], [136.042465, 19286.289062], [143.085709, 3974.455078], [145.101273, 10815.546875], [147.117386, 4415.357422], [157.101822, 4739.811523], [159.116867, 8975.560547], [159.390045, 2985.400391], [160.075638, 3211.883301], [161.133072, 4117.433105], [183.117188, 8281.637695], [185.132935, 5370.803711], [190.315231, 2966.69165], [197.132217, 6730.960938], [199.149002, 4310.730469], [209.131989, 3305.749512], [211.147522, 6173.664551], [213.164093, 3198.974365], [227.180191, 3272.765137], [235.147675, 4160.375], [237.164398, 3747.642822], [245.152908, 3395.67041], [252.18811, 3978.057129], [253.195633, 5055.625977], [271.170471, 6374.498535], [317.226929, 3958.017822], [335.237, 6409.186523], [353.246124, 39541.664062], [371.256836, 7483.832031], [412.330444, 2832.088379], [431.013062, 3634.64502], [439.525696, 3671.60791], [488.284454, 10408.52832], [524.346497, 465948.4375], [548.057434, 3082.656982]], "ms2_explained_intensity": 0.2787}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.411000", "EXACTMASS": "578.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C31H54N4O6/c1-17(7-10-26(38)39)20-8-9-21-27-22(16-25(37)31(20,21)3)30(2)12-11-19(14-18(30)15-24(27)36)35-29(33)34-13-5-4-6-23(32)28(40)41/h17-25,27,36-37H,4-16,32H2,1-3H3,(H,38,39)(H,40,41)(H3,33,34,35)/t17-,18+,19?,20-,21+,22+,23+,24-,25+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341868", "EXTRACTSCAN": "201", "SCANS": "201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "201", "INCHIAUX": "FGHGSGMTKCVGPR-ROYKALTQSA-N", "FORMULA": "C31H54N4O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-004i-2910060000-a24f09d04c64d7a5dd7e"}, "peaks": [[54.437881, 2745.375977], [55.055111, 3661.560059], [60.056221, 12903.022461], [61.56749, 3064.874023], [63.526711, 2719.773193], [64.378853, 69269.171875], [67.05481, 6638.254395], [67.474113, 2819.216309], [79.054802, 8433.246094], [81.070198, 12370.378906], [83.085823, 7215.720215], [84.081329, 155530.09375], [85.0653, 19657.484375], [86.092239, 4571.246094], [86.096939, 38187.925781], [91.054543, 10993.594727], [92.549278, 13392.55957], [92.555527, 4910.88916], [93.070137, 14004.810547], [95.085869, 17628.960938], [97.076347, 3336.631348], [101.060066, 6708.25293], [102.091309, 4610.391602], [105.070213, 29598.804688], [107.086067, 28058.740234], [109.065086, 4025.920898], [109.101288, 11588.387695], [111.091759, 10403.801758], [112.076073, 17273.621094], [117.070038, 6379.916504], [119.085533, 27593.816406], [121.101639, 18398.148438], [123.080231, 4694.044922], [123.11692, 4922.603027], [126.102531, 52868.703125], [127.086578, 6072.098633], [128.118042, 37585.335938], [129.069244, 3273.678467], [129.101822, 7829.146484], [130.086227, 85525.046875], [130.095856, 5079.523438], [131.085175, 22040.353516], [133.101089, 32030.212891], [135.11673, 16782.023438], [136.087021, 10566.15918], [142.668121, 3859.741455], [143.085556, 14999.3125], [144.112991, 468780.28125], [144.849899, 6335.558594], [145.100967, 48623.867188], [145.144653, 31815.722656], [147.116806, 34895.160156], [149.13237, 7143.758789], [154.097214, 13401.163086], [155.081146, 4170.098145], [157.1008, 19183.787109], [159.116669, 43585.332031], [161.132477, 16751.630859], [163.146484, 3409.949707], [166.50206, 3529.862061], [167.106369, 4521.216797], [169.101059, 9846.570312], [170.109375, 5212.235352], [171.116287, 19522.761719], [172.107681, 118040.6875], [172.122696, 5624.313965], [173.132309, 14836.192383], [174.091476, 9763.136719], [175.148209, 7064.488281], [181.12204, 5876.666992], [183.117035, 11896.908203], [185.132446, 25724.552734], [187.147736, 8738.150391], [189.104675, 7400.496582], [189.134384, 308963.1875], [197.132782, 6714.601074], [199.147568, 33625.449219], [201.163742, 7655.759766], [209.132385, 10760.356445], [211.148041, 12017.438477], [213.127197, 4221.009277], [213.163162, 28215.148438], [215.14209, 4506.647461], [221.154221, 3801.782959], [223.147583, 4653.040039], [225.162445, 7874.89209], [227.14299, 9388.107422], [227.179138, 17890.841797], [229.155899, 3894.16333], [239.178589, 30150.488281], [241.159256, 3701.983643], [241.194534, 7329.334961], [245.153442, 13406.105469], [247.168869, 10804.633789], [254.201996, 18964.130859], [255.210999, 5157.717773], [259.169861, 11304.59082], [261.184235, 5014.099121], [273.185638, 4821.943359], [299.343964, 4214.175781], [349.366394, 3507.09668], [355.262207, 70633.320312], [374.110809, 3669.859619], [407.96106, 3219.326416], [472.253784, 3465.921143], [483.360474, 5368.604004], [535.420227, 19519.339844], [561.401062, 8408.676758], [579.410706, 1261966.875], [580.414124, 3947.44165]], "ms2_explained_intensity": 0.627}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.411000", "EXACTMASS": "578.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C31H54N4O6/c1-17(7-10-26(38)39)20-8-9-21-27-22(16-25(37)31(20,21)3)30(2)12-11-19(14-18(30)15-24(27)36)35-23(28(40)41)6-4-5-13-34-29(32)33/h17-25,27,35-37H,4-16H2,1-3H3,(H,38,39)(H,40,41)(H4,32,33,34)/t17-,18+,19?,20-,21+,22+,23+,24-,25+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341869", "EXTRACTSCAN": "202", "SCANS": "202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "202", "INCHIAUX": "CVDXYPHPGQAQIL-ROYKALTQSA-N", "FORMULA": "C31H54N4O6", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-004i-2910060000-a24f09d04c64d7a5dd7e"}, "peaks": [[54.437881, 2745.375977], [55.055111, 3661.560059], [60.056221, 12903.022461], [61.56749, 3064.874023], [63.526711, 2719.773193], [64.378853, 69269.171875], [67.05481, 6638.254395], [67.474113, 2819.216309], [79.054802, 8433.246094], [81.070198, 12370.378906], [83.085823, 7215.720215], [84.081329, 155530.09375], [85.0653, 19657.484375], [86.092239, 4571.246094], [86.096939, 38187.925781], [91.054543, 10993.594727], [92.549278, 13392.55957], [92.555527, 4910.88916], [93.070137, 14004.810547], [95.085869, 17628.960938], [97.076347, 3336.631348], [101.060066, 6708.25293], [102.091309, 4610.391602], [105.070213, 29598.804688], [107.086067, 28058.740234], [109.065086, 4025.920898], [109.101288, 11588.387695], [111.091759, 10403.801758], [112.076073, 17273.621094], [117.070038, 6379.916504], [119.085533, 27593.816406], [121.101639, 18398.148438], [123.080231, 4694.044922], [123.11692, 4922.603027], [126.102531, 52868.703125], [127.086578, 6072.098633], [128.118042, 37585.335938], [129.069244, 3273.678467], [129.101822, 7829.146484], [130.086227, 85525.046875], [130.095856, 5079.523438], [131.085175, 22040.353516], [133.101089, 32030.212891], [135.11673, 16782.023438], [136.087021, 10566.15918], [142.668121, 3859.741455], [143.085556, 14999.3125], [144.112991, 468780.28125], [144.849899, 6335.558594], [145.100967, 48623.867188], [145.144653, 31815.722656], [147.116806, 34895.160156], [149.13237, 7143.758789], [154.097214, 13401.163086], [155.081146, 4170.098145], [157.1008, 19183.787109], [159.116669, 43585.332031], [161.132477, 16751.630859], [163.146484, 3409.949707], [166.50206, 3529.862061], [167.106369, 4521.216797], [169.101059, 9846.570312], [170.109375, 5212.235352], [171.116287, 19522.761719], [172.107681, 118040.6875], [172.122696, 5624.313965], [173.132309, 14836.192383], [174.091476, 9763.136719], [175.148209, 7064.488281], [181.12204, 5876.666992], [183.117035, 11896.908203], [185.132446, 25724.552734], [187.147736, 8738.150391], [189.104675, 7400.496582], [189.134384, 308963.1875], [197.132782, 6714.601074], [199.147568, 33625.449219], [201.163742, 7655.759766], [209.132385, 10760.356445], [211.148041, 12017.438477], [213.127197, 4221.009277], [213.163162, 28215.148438], [215.14209, 4506.647461], [221.154221, 3801.782959], [223.147583, 4653.040039], [225.162445, 7874.89209], [227.14299, 9388.107422], [227.179138, 17890.841797], [229.155899, 3894.16333], [239.178589, 30150.488281], [241.159256, 3701.983643], [241.194534, 7329.334961], [245.153442, 13406.105469], [247.168869, 10804.633789], [254.201996, 18964.130859], [255.210999, 5157.717773], [259.169861, 11304.59082], [261.184235, 5014.099121], [273.185638, 4821.943359], [299.343964, 4214.175781], [349.366394, 3507.09668], [355.262207, 70633.320312], [374.110809, 3669.859619], [407.96106, 3219.326416], [472.253784, 3465.921143], [483.360474, 5368.604004], [535.420227, 19519.339844], [561.401062, 8408.676758], [579.410706, 1261966.875], [580.414124, 3947.44165]], "ms2_explained_intensity": 0.627}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.342000", "EXACTMASS": "521.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H47NO7/c1-15(4-7-25(34)35)19-5-6-20-26-21(13-24(33)29(19,20)3)28(2)9-8-17(10-16(28)11-23(26)32)30-14-18(31)12-22(30)27(36)37/h15-24,26,31-33H,4-14H2,1-3H3,(H,34,35)(H,36,37)/t15-,16+,17?,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341870", "EXTRACTSCAN": "203", "SCANS": "203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "203", "FORMULA": "C29H47NO7", "INCHIAUX": "BSCJZTJYYIDNCJ-HVADNXROSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001i-1921010000-66e4ff95a29c4b04c410"}, "peaks": [[55.054939, 129407.4375], [58.03479, 68649.796875], [58.03788, 342752.5625], [58.530529, 27840.464844], [61.673538, 27825.292969], [61.91148, 25437.507812], [67.054932, 156399.84375], [68.050194, 516131.84375], [68.149643, 27945.986328], [69.070503, 75527.078125], [79.054871, 254023.46875], [81.070442, 478701.125], [83.049873, 43244.007812], [83.086037, 130016.523438], [85.065468, 105648.625], [86.060593, 2974023.5], [86.064919, 24951.851562], [91.054649, 219857.046875], [92.551888, 156374.59375], [93.070374, 374065.6875], [95.085953, 597219.875], [95.205948, 25974.394531], [99.044479, 91998.507812], [99.080818, 41061.523438], [101.059967, 262081.109375], [105.070198, 680183.75], [107.085793, 923003.75], [109.064697, 84748.039062], [109.101479, 381259.0], [111.080276, 32217.882812], [114.055077, 224967.234375], [117.069778, 226753.921875], [119.076843, 30961.615234], [119.085609, 1049363.0], [121.093147, 47178.445312], [121.10125, 478505.75], [123.080399, 114938.023438], [123.116501, 82489.0625], [127.075317, 64058.394531], [129.069885, 119207.3125], [130.077713, 40553.863281], [130.58168, 28848.9375], [131.085495, 655596.125], [132.065445, 13346472.0], [133.100998, 832447.375], [135.080017, 45974.367188], [135.116577, 411689.5], [137.09613, 48464.757812], [141.090637, 42630.316406], [142.077927, 60423.199219], [143.085358, 367983.96875], [144.093246, 88348.867188], [145.089233, 48288.082031], [145.101013, 1579702.125], [147.116562, 971377.75], [149.0952, 63510.34375], [149.132385, 137208.40625], [151.111816, 39802.0625], [153.091187, 72516.085938], [155.085464, 87513.546875], [156.094193, 36990.921875], [157.101059, 744741.0], [158.109619, 61099.617188], [159.116669, 1384206.125], [161.09671, 46882.804688], [161.132385, 530745.3125], [163.111343, 52026.511719], [163.147858, 92677.984375], [167.1064, 93572.023438], [169.100906, 290011.0625], [170.108704, 71022.015625], [171.116638, 623749.125], [172.123627, 70551.820312], [173.095566, 39660.820312], [173.132202, 514983.0625], [175.11145, 108461.015625], [175.147324, 166009.71875], [177.126434, 50941.261719], [179.953751, 28993.798828], [181.100601, 61180.355469], [181.12262, 87239.554688], [183.116577, 446941.84375], [184.124725, 55665.566406], [185.095825, 42924.808594], [185.132248, 814236.4375], [186.139801, 57815.039062], [187.112106, 83906.078125], [187.147964, 339187.9375], [189.127411, 31916.529297], [189.163559, 35727.007812], [191.106277, 60252.863281], [193.121704, 142929.03125], [195.116989, 95282.679688], [195.137894, 84374.867188], [196.124237, 81777.03125], [197.132462, 210399.234375], [198.139709, 60661.820312], [199.147827, 1211276.375], [200.154404, 33930.769531], [201.164062, 260960.578125], [203.142685, 36852.367188], [205.122055, 55701.699219], [207.137711, 105510.640625], [209.132187, 394691.28125], [210.140839, 35407.40625], [211.14769, 501215.46875], [212.155548, 46272.160156], [213.130295, 57086.964844], [213.163254, 986290.9375], [214.170334, 47987.757812], [215.144577, 41678.03125], [215.178925, 199267.578125], [217.158951, 43468.214844], [221.153046, 78566.546875], [223.147903, 140577.546875], [225.163239, 275414.90625], [227.143143, 432246.0], [227.178757, 615227.125], [229.159058, 94861.296875], [229.195602, 48292.570312], [233.154419, 53546.714844], [235.1474, 57993.652344], [235.169403, 78678.429688], [237.163162, 149788.015625], [239.178925, 993954.5625], [239.202103, 63173.46875], [241.158203, 107819.414062], [241.194351, 270814.90625], [243.174652, 101935.953125], [245.152832, 581870.25], [247.169113, 447362.03125], [251.178894, 36984.953125], [253.193954, 64588.273438], [254.202454, 562408.625], [255.172272, 73556.882812], [255.211182, 204758.75], [259.168579, 363011.34375], [261.184418, 302329.625], [263.179474, 80489.570312], [273.184723, 334087.5625], [275.199829, 62372.835938], [285.183502, 34303.144531], [287.200745, 82250.601562], [295.239502, 56534.1875], [299.199524, 62357.941406], [309.256561, 37802.304688], [319.241638, 335653.125], [337.251617, 305990.71875], [355.262482, 4958213.0], [373.273041, 49797.570312], [399.661743, 31399.460938], [522.34198, 6419016.0]], "ms2_explained_intensity": 0.8673}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "544.323000", "EXACTMASS": "521.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C29H47NO7/c1-15(4-7-25(34)35)19-5-6-20-26-21(13-24(33)29(19,20)3)28(2)9-8-17(10-16(28)11-23(26)32)30-14-18(31)12-22(30)27(36)37/h15-24,26,31-33H,4-14H2,1-3H3,(H,34,35)(H,36,37)/t15-,16+,17?,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341871", "EXTRACTSCAN": "204", "SCANS": "204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "204", "FORMULA": "C29H47NO7", "INCHIAUX": "BSCJZTJYYIDNCJ-HVADNXROSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0006-1911050000-8f9535ad50e30ddf0f8b"}, "peaks": [[51.750038, 2495.266113], [53.367229, 2358.188477], [54.649872, 2614.996338], [55.163891, 2644.966797], [60.48032, 27637.070312], [60.484489, 7914.568359], [79.054604, 6238.469238], [81.070328, 10650.274414], [88.2715, 2624.486328], [91.054703, 11484.808594], [92.548027, 8704.366211], [92.554611, 13466.555664], [93.070107, 10257.821289], [95.085922, 13867.380859], [105.070282, 23452.523438], [106.065262, 5572.768066], [107.049408, 11323.980469], [107.068527, 2898.330322], [107.085693, 13850.546875], [109.101562, 7524.744141], [111.371063, 3122.877686], [113.734581, 2900.602295], [117.069801, 6225.891113], [117.985497, 2921.734375], [119.049423, 6198.714844], [119.085487, 18826.117188], [121.065376, 3338.663086], [121.101196, 10292.804688], [123.116913, 3728.503418], [131.085526, 9032.520508], [133.101089, 12559.842773], [134.104752, 3513.985596], [135.044037, 42598.839844], [135.116486, 4654.270996], [136.047104, 30152.771484], [137.050156, 6107.808594], [137.05954, 129930.65625], [143.085159, 7239.612793], [145.101379, 29296.185547], [146.10437, 5698.972168], [147.117142, 14197.078125], [149.132858, 3190.73291], [151.982498, 3926.991455], [152.053375, 3998.486816], [152.057159, 3992.584961], [152.070404, 46590.585938], [153.073761, 28821.158203], [154.047348, 25030.167969], [154.075043, 7327.489746], [154.086212, 70205.835938], [157.101089, 14427.134766], [158.104065, 3529.888672], [159.116577, 24869.929688], [161.132355, 8667.295898], [162.136353, 4923.996582], [169.101547, 5933.125488], [171.116531, 10178.322266], [173.131866, 11746.957031], [174.091431, 7499.748535], [176.096878, 4156.691895], [181.122192, 3764.341064], [183.11615, 9001.125], [185.132416, 14171.083984], [187.147491, 3471.422363], [198.136658, 3912.359375], [199.147644, 20070.978516], [200.150543, 5549.889648], [201.16185, 2973.094727], [209.132233, 8713.672852], [211.147766, 5986.229492], [212.152145, 4008.391846], [213.163284, 15190.806641], [221.152588, 3649.894043], [225.163055, 5908.999023], [227.142548, 4491.433105], [227.178574, 9441.793945], [239.179443, 15776.303711], [240.182343, 3821.430664], [241.194946, 4385.500977], [245.15387, 11866.44043], [246.156982, 4977.421387], [247.169098, 8350.350586], [253.194672, 3311.981201], [254.202393, 5494.041504], [255.207886, 7749.512207], [256.210388, 4319.747559], [259.168091, 4088.694824], [261.183228, 6003.373047], [299.746338, 3115.388672], [330.559235, 3112.496094], [337.253357, 6481.081543], [355.262939, 64225.96875], [356.266846, 21522.740234], [357.268524, 38334.117188], [358.84433, 3772.421875], [371.150024, 10880.335938], [404.861115, 3344.770752], [413.266205, 17329.669922], [480.307251, 49487.371094], [498.318695, 3773.489502], [540.747131, 3025.760986], [544.148315, 3907.910645], [544.3172, 441840.65625]], "ms2_explained_intensity": 0.6196}, {"metadata": {"COMPOUND_NAME": "L-DOPA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "588.352000", "EXACTMASS": "587.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H49NO8/c1-17(4-9-29(39)40)21-6-7-22-30-23(16-28(38)33(21,22)3)32(2)11-10-20(14-19(32)15-27(30)37)34-24(31(41)42)12-18-5-8-25(35)26(36)13-18/h5,8,13,17,19-24,27-28,30,34-38H,4,6-7,9-12,14-16H2,1-3H3,(H,39,40)(H,41,42)/t17-,19+,20?,21-,22+,23+,24?,27-,28+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341872", "EXTRACTSCAN": "205", "SCANS": "205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "205", "FORMULA": "C33H49NO8", "INCHIAUX": "VGMDWFLMQZBBNE-BBWLIGDTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0f72-0910020000-b3ea2ba5bb585172c782"}, "peaks": [[55.05481, 24789.185547], [61.024529, 12896.654297], [63.371071, 15930.704102], [64.178017, 12420.067383], [65.372238, 82746.6875], [67.054657, 25489.269531], [71.729523, 14728.662109], [72.510323, 12783.071289], [79.054741, 20914.923828], [81.070267, 92815.640625], [83.085854, 16769.003906], [85.065048, 17593.496094], [91.054443, 49723.300781], [92.551842, 69208.257812], [93.070267, 84135.007812], [95.086189, 89379.34375], [99.610252, 13783.672852], [101.059776, 41935.101562], [105.070137, 118851.921875], [107.049141, 46549.824219], [107.085838, 108574.992188], [109.101257, 45918.539062], [110.775139, 14538.598633], [111.044052, 65410.152344], [117.070007, 35796.042969], [119.085541, 147837.421875], [121.100883, 61241.410156], [123.07975, 16553.189453], [129.069962, 22819.083984], [131.085495, 97553.914062], [133.101044, 123031.71875], [134.059586, 21219.867188], [135.043976, 286933.78125], [135.116379, 69479.5625], [139.028885, 26354.279297], [139.038803, 402000.78125], [143.085358, 63509.300781], [144.093262, 18866.664062], [145.101028, 248872.109375], [147.116714, 157272.46875], [149.095047, 13205.28418], [149.13266, 34219.316406], [152.070419, 1213611.5], [152.080246, 11058.22168], [156.385666, 16209.944336], [157.101013, 120417.0625], [159.116547, 210882.625], [161.132217, 93433.734375], [163.038879, 119853.226562], [169.100601, 37572.835938], [171.116776, 124117.554688], [173.132462, 69963.265625], [175.111282, 18504.396484], [175.147614, 26118.611328], [181.033157, 34560.667969], [181.04924, 876232.25], [181.121536, 25048.929688], [183.11644, 96988.085938], [185.132355, 129658.335938], [187.147766, 45744.898438], [189.127594, 18705.365234], [193.12233, 19852.361328], [197.132065, 55977.597656], [198.075851, 2169713.25], [199.147598, 191752.015625], [201.162766, 32396.199219], [209.132355, 78288.445312], [211.14801, 49637.117188], [213.163651, 138822.765625], [215.178879, 24018.810547], [225.163345, 35196.433594], [227.143448, 75753.078125], [227.178574, 98100.515625], [229.159409, 20084.414062], [237.163132, 24969.416016], [239.179092, 158658.4375], [241.195297, 29746.574219], [245.152435, 69823.890625], [247.169449, 35909.597656], [253.195557, 18644.517578], [254.202286, 90087.460938], [255.210541, 31227.865234], [259.168121, 34431.097656], [261.186279, 18771.945312], [273.183441, 36188.460938], [313.214813, 33516.59375], [319.24115, 47973.402344], [329.388977, 14408.675781], [337.252899, 47337.769531], [355.217743, 28586.535156], [355.262543, 593770.4375], [506.790283, 15175.768555], [552.330933, 157230.5625], [570.341431, 231204.484375], [588.352356, 1455153.125], [588.449524, 36410.6875]], "ms2_explained_intensity": 0.8513}, {"metadata": {"COMPOUND_NAME": "L-DOPA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "588.353000", "EXACTMASS": "587.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H49NO8/c1-17(4-9-29(39)40)21-6-7-22-30-23(16-28(38)33(21,22)3)32(2)11-10-20(14-19(32)15-27(30)37)34-24(31(41)42)12-18-5-8-25(35)26(36)13-18/h5,8,13,17,19-24,27-28,30,34-38H,4,6-7,9-12,14-16H2,1-3H3,(H,39,40)(H,41,42)/t17-,19+,20?,21-,22+,23+,24?,27-,28+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341873", "EXTRACTSCAN": "206", "SCANS": "206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "206", "FORMULA": "C33H49NO8", "INCHIAUX": "VGMDWFLMQZBBNE-BBWLIGDTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-052b-0911000000-dfa96937a09a2ff0181e"}, "peaks": [[55.054939, 22171.310547], [56.05545, 14378.483398], [65.3722, 69812.5], [66.312172, 18756.166016], [67.054779, 47895.125], [67.14135, 17783.291016], [69.07029, 31447.117188], [72.197289, 18524.542969], [78.647987, 21052.388672], [79.054558, 84597.039062], [81.066872, 16507.564453], [81.070427, 186394.046875], [83.049393, 24351.869141], [83.085716, 42102.679688], [85.065086, 44155.667969], [88.496147, 16796.511719], [91.05481, 115086.710938], [92.551117, 99070.28125], [93.070251, 178937.75], [95.085899, 180971.984375], [99.044273, 40605.902344], [101.059692, 75165.15625], [105.070183, 274743.375], [107.049156, 67576.335938], [107.085762, 318437.96875], [109.065018, 45186.011719], [109.101303, 119683.265625], [111.044563, 96252.265625], [117.069771, 55202.507812], [119.085472, 319471.1875], [121.101257, 129537.796875], [123.080338, 35938.929688], [123.116829, 35963.566406], [129.069839, 27684.048828], [131.085449, 293885.75], [133.101151, 295169.75], [134.05983, 35506.523438], [135.043961, 522123.71875], [135.116608, 118213.46875], [137.095764, 33678.609375], [139.038773, 694981.0625], [141.090317, 26457.595703], [143.08519, 167119.578125], [144.092194, 25603.892578], [145.100967, 535091.875], [147.116592, 403308.1875], [149.096146, 39185.058594], [149.132294, 47036.457031], [152.070404, 2245651.75], [152.088211, 34511.523438], [153.091293, 22501.953125], [155.085297, 26779.484375], [157.101013, 242477.171875], [159.116623, 511555.71875], [161.132339, 179480.390625], [163.038788, 196503.859375], [163.111633, 46341.890625], [163.147507, 40216.277344], [163.888397, 20249.154297], [167.084702, 28820.818359], [167.106308, 27394.849609], [169.100601, 77077.359375], [170.108444, 40936.699219], [171.116272, 236766.375], [173.132172, 174954.8125], [175.112991, 20362.314453], [175.147903, 44225.289062], [181.049225, 1756001.625], [181.121826, 23536.400391], [183.116714, 120806.109375], [185.132233, 284797.34375], [187.11145, 44288.195312], [187.147797, 93873.109375], [189.126617, 30609.894531], [193.121765, 66819.359375], [195.116211, 26759.923828], [195.135468, 24571.845703], [197.132034, 91993.742188], [198.075806, 4832408.5], [198.137283, 22265.869141], [199.147797, 389953.34375], [201.163345, 87812.898438], [207.137436, 40515.816406], [209.132553, 161584.125], [211.147629, 148089.015625], [213.163437, 437344.78125], [215.179062, 93876.015625], [221.153976, 25109.560547], [223.148361, 55035.863281], [225.163498, 119800.148438], [227.14325, 161717.078125], [227.178665, 227860.859375], [229.159851, 41589.789062], [233.154572, 37194.257812], [235.167542, 23938.164062], [237.163528, 66548.664062], [239.179138, 321343.875], [241.158997, 58653.140625], [241.194839, 77365.554688], [243.172897, 31746.830078], [245.153595, 266329.09375], [247.168839, 150411.234375], [254.202835, 161464.640625], [255.175415, 25624.109375], [255.210388, 76703.992188], [259.168457, 140880.71875], [261.184937, 85885.648438], [273.18457, 106660.523438], [301.212555, 27875.810547], [309.257568, 26535.75], [319.240509, 128500.8125], [337.251129, 152764.671875], [355.262421, 2493786.25], [373.273376, 22446.460938], [518.803955, 24833.279297], [588.255676, 38872.25], [588.351929, 1254749.625], [588.450745, 24386.119141]], "ms2_explained_intensity": 0.9301}, {"metadata": {"COMPOUND_NAME": "Leucine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.379000", "EXACTMASS": "521.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341874", "EXTRACTSCAN": "207", "SCANS": "207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "207", "FORMULA": "C30H51NO6", "INCHIAUX": "NGROAMYEFLMTNO-UQSCNVIASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-05ai-2922010000-b84188c2bc6db4652231"}, "peaks": [[51.274521, 3665.851807], [58.03764, 7852.730469], [58.039261, 4967.861816], [58.04195, 17575.158203], [67.054848, 6168.501953], [68.050003, 5694.74707], [69.070557, 5917.788574], [75.376427, 4812.268555], [79.054764, 11293.470703], [81.070389, 22748.505859], [82.230217, 4132.848633], [85.064934, 6868.990234], [86.060631, 41907.71875], [86.097, 94188.085938], [91.05471, 12759.969727], [92.551514, 35370.714844], [93.070137, 17305.996094], [95.085991, 27155.103516], [97.279793, 4071.403564], [99.044373, 8678.257812], [99.609932, 4962.454102], [101.05986, 9217.635742], [104.825623, 4736.27002], [105.070129, 41680.875], [107.085716, 44657.148438], [109.10154, 27344.380859], [114.091492, 26775.96875], [115.075531, 8392.745117], [117.069977, 9727.083984], [119.085831, 42709.8125], [121.101143, 21741.207031], [123.080452, 6226.683594], [123.117477, 5629.283203], [131.085144, 25813.269531], [132.065414, 211101.109375], [132.101791, 313069.9375], [133.10083, 35066.359375], [135.116867, 14995.310547], [137.096649, 6827.938477], [142.07753, 6023.271484], [143.085388, 25311.292969], [145.100983, 72349.164062], [147.116745, 52051.054688], [149.094635, 5243.001953], [149.131546, 8498.999023], [157.101135, 27586.478516], [159.11673, 62090.316406], [160.075516, 5955.470215], [160.794998, 5028.489258], [161.132202, 28707.027344], [168.148132, 4999.666504], [169.101181, 11046.401367], [171.116348, 26319.830078], [173.132141, 31331.859375], [175.147751, 8501.482422], [181.121887, 8155.964355], [183.116943, 22884.132812], [185.132507, 37349.984375], [187.147293, 14259.547852], [195.116547, 5868.46582], [196.124603, 6137.736816], [197.132751, 12701.165039], [199.147644, 53870.335938], [201.163254, 12938.224609], [209.131927, 17867.457031], [211.147491, 22539.111328], [213.163666, 50450.742188], [215.179337, 11576.800781], [221.153625, 5618.390137], [223.144852, 6758.529297], [225.163574, 10260.5625], [227.142853, 13887.393555], [227.178482, 30983.1875], [229.15834, 9710.100586], [237.162903, 6928.547363], [239.178711, 45102.492188], [241.194519, 15537.032227], [245.154114, 32405.423828], [247.168655, 15680.415039], [254.20166, 18798.429688], [255.2099, 13905.152344], [259.169037, 21952.214844], [261.184692, 12433.000977], [263.179138, 5704.008301], [263.345245, 5250.273926], [273.184387, 11891.098633], [274.092499, 6142.038086], [319.24173, 14716.808594], [326.998505, 5715.875977], [337.25296, 15934.020508], [355.262421, 266431.5], [376.285217, 6802.98291], [381.931519, 5954.844727], [403.0914, 7259.414062], [423.521576, 5742.948242], [486.320007, 21510.160156], [504.320404, 28378.296875], [522.215698, 6048.338379], [522.372925, 264864.3125], [523.350403, 8092.292969]], "ms2_explained_intensity": 0.8389}, {"metadata": {"COMPOUND_NAME": "Leucine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "544.363000", "EXACTMASS": "521.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341875", "EXTRACTSCAN": "208", "SCANS": "208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "208", "INCHIAUX": "NGROAMYEFLMTNO-UQSCNVIASA-N", "FORMULA": "C30H51NO6", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000f-1910040000-88e593df11e6475a8cbd"}, "peaks": [[55.054981, 224597.828125], [55.057301, 44108.59375], [56.482239, 48812.480469], [58.483471, 77119.601562], [60.481232, 236672.796875], [60.48465, 1931125.375], [64.315163, 44968.199219], [65.039658, 53994.664062], [67.055031, 385739.75], [69.070679, 93129.53125], [79.054848, 359255.875], [81.070503, 802654.375], [83.049728, 118943.773438], [83.086082, 233853.96875], [85.065269, 242020.046875], [91.05471, 1570650.125], [92.552643, 448155.875], [93.070396, 919069.375], [95.049477, 71846.171875], [95.085991, 1110204.25], [97.064934, 89055.671875], [97.102074, 75809.390625], [99.044609, 176866.75], [100.158363, 54234.4375], [101.060318, 322501.5625], [101.06588, 58798.785156], [105.063187, 59161.4375], [105.07019, 1338051.375], [106.292107, 56585.621094], [107.085793, 1427425.25], [109.065117, 230560.828125], [109.101517, 545615.25], [115.076027, 58018.878906], [117.070221, 350516.84375], [119.049263, 1188349.125], [119.085663, 1654397.625], [119.094368, 64910.585938], [121.101257, 992707.75], [123.080544, 226911.359375], [123.11702, 128319.101562], [127.075546, 101423.875], [128.641998, 59672.910156], [129.069687, 185737.828125], [131.085388, 1128922.875], [133.101028, 1409285.75], [135.080811, 141217.3125], [135.11676, 615039.9375], [136.088196, 75676.953125], [137.018539, 67268.671875], [137.0383, 127053.703125], [137.042618, 170769.9375], [137.05957, 28807284.0], [137.081619, 189474.078125], [141.090698, 58571.535156], [142.077713, 80984.429688], [143.085464, 866804.125], [145.089233, 73245.101562], [145.101044, 2544238.75], [146.108963, 62081.304688], [147.116592, 1745036.375], [147.128525, 100471.59375], [149.096329, 160201.734375], [149.132126, 332112.53125], [151.11145, 89231.570312], [152.070526, 166604.359375], [153.091064, 118992.046875], [154.08606, 9638230.0], [155.085617, 175335.953125], [157.100983, 1271402.5], [159.116608, 2135549.75], [161.132278, 1047282.5], [163.111435, 179941.921875], [163.148087, 145368.84375], [163.721039, 51507.722656], [165.128281, 87364.117188], [166.042404, 52317.996094], [167.106186, 95290.34375], [169.101074, 427042.46875], [170.10968, 96873.0625], [171.116501, 1084277.875], [172.124466, 100284.765625], [173.132416, 860574.0], [175.11116, 177957.984375], [175.147766, 325891.375], [177.12735, 143502.21875], [181.101227, 100438.90625], [181.122177, 202159.890625], [183.116699, 636866.0625], [185.096634, 132782.828125], [185.13237, 1360800.375], [185.148254, 99150.734375], [186.13945, 127601.78125], [187.112366, 105745.835938], [187.14798, 675601.5625], [189.127457, 95781.546875], [189.163696, 118173.921875], [191.107376, 71846.195312], [192.100891, 79736.835938], [193.122589, 183164.84375], [195.116653, 154144.828125], [195.137405, 73540.882812], [196.124222, 165379.15625], [197.132233, 393835.25], [198.141068, 79168.664062], [199.147903, 1823355.0], [201.1642, 340878.0], [207.118942, 69129.039062], [207.137634, 174248.5], [209.132309, 442715.0], [211.147598, 626175.625], [212.155212, 118498.695312], [213.163391, 1328722.0], [215.143219, 91390.03125], [215.178528, 365537.28125], [221.153397, 115894.734375], [223.148407, 143479.953125], [225.162537, 323213.6875], [227.143326, 583530.5625], [227.178772, 971327.125], [227.20047, 87447.851562], [229.159592, 115667.203125], [229.194656, 76728.507812], [233.152634, 63008.820312], [235.147919, 77807.90625], [237.164597, 256028.375], [239.179123, 1836808.875], [239.201996, 103467.914062], [241.158173, 132947.65625], [241.193695, 254050.0], [243.174927, 60406.742188], [245.153107, 662979.625], [247.168839, 471106.53125], [249.185745, 63841.695312], [253.194885, 111083.53125], [254.202652, 908337.8125], [255.173096, 90502.234375], [255.210083, 337775.375], [259.169373, 354146.75], [261.185059, 242002.859375], [263.179779, 67528.117188], [271.171631, 75366.890625], [273.184296, 325298.875], [277.196289, 115245.96875], [285.184662, 109006.664062], [295.239685, 79572.898438], [299.20105, 74102.3125], [309.256897, 99210.046875], [313.218475, 148710.5], [319.242981, 202925.828125], [337.252594, 247564.9375], [355.219757, 73309.710938], [355.262512, 3798567.25], [384.288452, 77984.710938], [408.311584, 183710.140625], [420.304108, 66176.171875], [453.973236, 59410.742188], [508.340363, 928455.625], [526.352478, 1405348.125], [526.414124, 40044.894531], [544.362488, 35398468.0], [544.536926, 233820.234375], [545.367065, 208179.265625]], "ms2_explained_intensity": 0.7081}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.314000", "EXACTMASS": "529.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C27H47NO7S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(13-17(26)14-22(25)29)28(4)11-12-36(33,34)35/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341876", "EXTRACTSCAN": "209", "SCANS": "209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "209", "FORMULA": "C27H47NO7S", "INCHIAUX": "OBRWDZPCXVQWRU-WDXHVMELSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0006-0921010000-4e6c4729d59195da826c"}, "peaks": [[53.390949, 2559.018311], [56.92244, 4825.966797], [58.065891, 4580.353516], [58.923439, 4256.517578], [67.054863, 3169.987549], [71.073822, 2585.569824], [79.054688, 7614.546875], [81.070473, 7430.115234], [83.086273, 3747.356201], [85.327568, 2766.639648], [91.054451, 5490.580566], [92.550987, 19817.404297], [93.070259, 11596.176758], [95.085876, 13556.636719], [99.044487, 3653.883301], [101.060127, 6280.92627], [105.070236, 24187.935547], [107.085472, 18225.496094], [109.064987, 3210.179443], [109.101357, 6650.141602], [117.07003, 6251.992676], [119.085609, 26868.763672], [121.101143, 9251.838867], [122.026993, 6634.956543], [123.116997, 3493.060303], [131.085922, 14140.097656], [133.101105, 21122.060547], [135.080246, 3378.474121], [135.116776, 8158.084473], [140.03743, 584990.1875], [143.085388, 8566.619141], [145.101013, 34479.523438], [147.116714, 27012.578125], [147.215668, 3059.2854], [155.086288, 3314.572266], [157.101181, 15454.879883], [159.116562, 36338.507812], [161.132141, 11912.566406], [169.10202, 4890.733887], [171.116318, 17825.244141], [173.132812, 15138.614258], [174.091278, 7886.422363], [175.111145, 2950.85376], [183.11702, 9785.398438], [185.096069, 3042.771484], [185.132477, 18726.253906], [187.148361, 8790.810547], [193.121964, 3945.246826], [197.132416, 5395.540527], [199.148056, 26176.175781], [201.16362, 7322.558105], [209.132065, 9192.306641], [211.148483, 8495.414062], [213.163467, 24925.867188], [215.178452, 5788.706543], [225.164322, 6215.797852], [227.142715, 9678.839844], [227.178802, 15420.49707], [229.157883, 4227.157715], [234.090103, 4382.774414], [235.973969, 3038.690918], [237.163284, 3355.827637], [238.119492, 3728.709229], [239.179459, 16347.581055], [241.158157, 4108.665527], [241.195114, 5643.023926], [245.153595, 10779.710938], [247.16925, 8075.633789], [250.118973, 6855.46875], [254.203186, 9848.386719], [255.21106, 6099.137695], [259.16864, 7913.946777], [261.185913, 6376.257324], [265.109802, 11890.023438], [266.113342, 9839.397461], [273.186279, 5007.393555], [280.132568, 53955.035156], [281.136505, 63127.367188], [319.241364, 18177.595703], [337.251953, 16255.083984], [355.218384, 7471.53125], [355.262573, 133442.140625], [396.441681, 3628.386963], [405.489166, 3751.823486], [458.271301, 5086.615723], [476.280731, 17634.269531], [494.294525, 37342.839844], [506.484467, 3353.386719], [512.303589, 91954.28125], [530.233704, 3910.554199], [530.313477, 85602.84375], [530.388428, 6291.359863]], "ms2_explained_intensity": 0.6066}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "547.340000", "EXACTMASS": "529.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C27H47NO7S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(13-17(26)14-22(25)29)28(4)11-12-36(33,34)35/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341877", "EXTRACTSCAN": "210", "SCANS": "210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "210", "FORMULA": "C27H47NO7S", "INCHIAUX": "OBRWDZPCXVQWRU-WDXHVMELSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-06tf-1932640000-81ed017ece9029d20951"}, "peaks": [[50.918919, 19592.390625], [52.920139, 34431.460938], [54.921108, 11469.620117], [55.054779, 6087.387207], [56.919479, 8748.78125], [56.922482, 36073.480469], [58.065922, 8834.879883], [58.92363, 16569.949219], [67.054893, 5042.026367], [71.081833, 4384.249023], [79.055, 9819.645508], [81.070351, 26502.605469], [83.049408, 6385.597656], [83.086029, 11955.980469], [85.065247, 6425.953125], [91.054626, 20344.787109], [92.550789, 35115.570312], [93.064903, 4997.31543], [93.070053, 29696.652344], [95.086037, 29888.238281], [99.04435, 6172.103516], [101.060028, 10729.349609], [101.240356, 5165.482422], [103.228653, 5101.243652], [105.07016, 39556.09375], [105.382568, 5310.371094], [107.085732, 51024.226562], [109.064667, 7052.089844], [109.101753, 25675.003906], [110.337486, 5396.619141], [116.834793, 4927.731445], [117.070229, 12575.90625], [119.085709, 51048.863281], [121.101189, 29585.074219], [123.08033, 11416.290039], [126.02179, 5597.105957], [129.069748, 9185.899414], [131.085617, 40868.320312], [133.101044, 38560.679688], [135.116562, 24911.798828], [140.037384, 708143.9375], [143.085678, 30959.492188], [144.080612, 16288.588867], [145.100983, 100489.328125], [147.116577, 62224.570312], [149.095734, 8939.533203], [149.132935, 13560.746094], [155.084778, 8250.928711], [157.100861, 58373.265625], [159.116714, 76736.796875], [161.132477, 29626.660156], [163.111221, 10954.707031], [169.100891, 23395.308594], [171.116058, 44577.933594], [173.132935, 32993.507812], [174.090988, 10614.984375], [175.147858, 9153.626953], [178.052048, 7879.39502], [181.100189, 8114.880859], [183.116898, 32693.591797], [185.132187, 80237.453125], [187.147629, 15271.116211], [189.127853, 7455.279297], [189.163712, 8453.99707], [193.101761, 5558.365234], [195.116989, 11774.407227], [196.123779, 6530.89502], [197.132889, 17149.693359], [199.147964, 79732.210938], [201.163742, 11543.145508], [207.137802, 6247.374023], [209.132523, 58232.421875], [211.147675, 70172.445312], [212.155304, 5768.698242], [213.163391, 65729.835938], [215.178757, 11947.830078], [221.151337, 7224.924316], [223.147354, 33524.917969], [225.163437, 25268.199219], [226.487976, 5477.652344], [227.14328, 50747.996094], [227.178452, 46521.074219], [229.158188, 14327.712891], [237.163391, 61192.695312], [239.179108, 48095.796875], [241.19487, 16639.658203], [245.152924, 40564.09375], [247.168488, 18212.462891], [249.163574, 11111.176758], [251.179031, 16900.410156], [253.194199, 6300.194824], [254.202469, 30100.552734], [255.17337, 18196.03125], [255.21019, 12425.253906], [259.169067, 16070.128906], [263.178589, 24804.773438], [267.210083, 7377.423828], [269.188446, 6954.859375], [271.200897, 5685.341797], [273.184357, 16215.447266], [277.195343, 29127.337891], [278.467804, 5564.806152], [293.226105, 8715.857422], [295.204041, 7330.885254], [295.240936, 6691.649902], [309.256927, 14113.261719], [313.215607, 6401.077637], [319.241455, 260005.421875], [337.252472, 91133.953125], [355.262573, 185862.734375], [355.29657, 3733.125244], [386.522675, 5645.381836], [431.217529, 5878.042969], [448.286957, 15695.422852], [458.271545, 398220.03125], [458.323242, 5192.241699], [462.265045, 12947.217773], [466.650574, 7247.69043], [476.282288, 713174.5625], [480.269104, 8082.388672], [494.292725, 248802.0625], [498.285858, 16685.443359], [512.303223, 700943.3125], [516.295349, 13613.450195], [530.231018, 8922.749023], [530.313904, 289669.125], [547.358704, 12515.40332]], "ms2_explained_intensity": 0.9578}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "547.341000", "EXACTMASS": "529.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C27H47NO7S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(13-17(26)14-22(25)29)28(4)11-12-36(33,34)35/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341878", "EXTRACTSCAN": "211", "SCANS": "211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "211", "FORMULA": "C27H47NO7S", "INCHIAUX": "OBRWDZPCXVQWRU-WDXHVMELSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-01ox-1921050000-db9128ffe1410e068c41"}, "peaks": [[53.73539, 2458.053223], [56.920059, 3559.497314], [56.922459, 11897.265625], [58.065811, 5385.929688], [58.923641, 11887.736328], [61.39431, 2820.342285], [79.054947, 4590.675293], [81.070427, 6315.491211], [90.585831, 2712.601807], [91.054558, 4203.198242], [92.547783, 5996.83252], [92.554108, 12409.09082], [93.070412, 11854.286133], [95.085907, 11277.99707], [100.882233, 2979.34668], [101.060387, 3248.245117], [105.070236, 16315.033203], [107.085716, 12405.722656], [109.10154, 5352.530273], [117.070374, 4725.556641], [119.085793, 17615.013672], [121.101349, 9740.395508], [122.027283, 3357.21582], [131.085342, 11114.1875], [133.101257, 18272.730469], [134.163208, 2866.848145], [135.116516, 9645.067383], [140.03743, 471657.03125], [141.090408, 3634.775391], [143.085663, 6815.125977], [145.100845, 24194.552734], [147.116241, 21898.121094], [157.101028, 12726.797852], [159.116364, 21927.833984], [161.132706, 14627.477539], [164.41568, 3933.7146], [169.101929, 4366.794434], [171.11705, 8440.833984], [173.132187, 7388.135742], [175.147583, 5137.095703], [179.293762, 4076.099121], [183.117798, 8073.381836], [184.123749, 2992.522217], [185.13237, 13954.238281], [187.147858, 5468.509277], [197.132034, 4419.399414], [199.147675, 19088.216797], [201.163101, 5220.621582], [203.466171, 3211.115479], [209.132401, 10345.287109], [211.147888, 11610.005859], [213.163452, 19285.037109], [225.164551, 6670.987305], [227.143417, 6645.297852], [227.179001, 8293.743164], [229.158569, 3853.659424], [237.163589, 5827.793457], [239.179214, 14179.911133], [245.153305, 13323.806641], [247.168381, 10869.491211], [254.203171, 9155.701172], [255.210876, 6367.901855], [259.168793, 6476.617188], [261.184753, 3622.218018], [265.109955, 6267.701172], [273.18399, 6344.873535], [280.132751, 37255.101562], [299.199982, 3448.094238], [319.242584, 11828.742188], [320.473877, 3228.7229], [337.252533, 14085.097656], [355.262634, 114510.601562], [368.753876, 3186.335938], [458.268463, 4199.492676], [476.280823, 14235.061523], [494.29361, 31339.361328], [512.223816, 3436.217773], [512.303467, 238793.015625], [512.381714, 7619.962891], [530.313904, 189766.84375], [549.400146, 3531.172119]], "ms2_explained_intensity": 0.9434}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.352000", "EXACTMASS": "551.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H49NO8/c1-15(6-9-25(35)36)20-7-8-21-26-22(14-24(34)30(20,21)5)29(4)11-10-19(12-18(29)13-23(26)33)31-27(28(37)38)16(2)39-17(3)32/h15-16,18-24,26-27,31,33-34H,6-14H2,1-5H3,(H,35,36)(H,37,38)/t15-,16-,18+,19?,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341879", "EXTRACTSCAN": "212", "SCANS": "212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "212", "FORMULA": "C30H49NO8", "INCHIAUX": "OXVLKVMZVJHOSA-GGPXFTFRSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0nmi-1921000000-b4298c6344c3e4d29501"}, "peaks": [[55.05497, 5897.206543], [56.0504, 32470.591797], [56.98188, 2779.459961], [61.3722, 8850.963867], [67.054787, 9683.477539], [69.07045, 4277.229492], [74.060707, 22662.123047], [75.876907, 3800.92334], [79.054817, 23519.458984], [79.69162, 3055.219971], [81.070503, 38882.511719], [83.049713, 4570.347656], [83.085907, 11180.632812], [84.044907, 6916.64502], [85.065048, 6183.530762], [91.054527, 19605.054688], [92.548248, 6637.142578], [92.554321, 11120.294922], [93.070297, 35175.445312], [95.085953, 41725.539062], [98.060303, 4571.86084], [99.044273, 8929.849609], [101.059937, 17594.050781], [102.05529, 385107.40625], [102.061096, 6270.372559], [105.070213, 62626.753906], [107.085808, 59141.382812], [109.064758, 5619.181641], [109.101227, 25097.318359], [116.070488, 16701.027344], [117.070221, 18079.539062], [118.064827, 9344.095703], [119.077766, 5106.157715], [119.085609, 68074.40625], [120.057426, 4648.133789], [120.065659, 77191.742188], [121.101143, 30483.693359], [122.580078, 3187.968506], [123.080261, 11838.321289], [123.116676, 7739.974609], [127.075348, 5996.458984], [129.069748, 7229.100586], [129.176712, 3766.027344], [131.085419, 48093.296875], [133.101028, 66438.734375], [135.07991, 4731.411621], [135.116364, 28824.271484], [137.095917, 3695.175781], [141.069824, 3974.20874], [143.085464, 38562.414062], [144.053864, 7099.510742], [144.065384, 166072.578125], [144.075317, 3293.912354], [144.092834, 5550.46875], [145.049698, 4320.927734], [145.101059, 122710.320312], [146.096283, 6824.057617], [147.11673, 84912.015625], [149.09581, 8510.098633], [149.132263, 14828.282227], [153.0914, 4565.198242], [155.085617, 6778.526855], [157.101089, 56076.414062], [159.116699, 98725.40625], [161.132385, 34560.507812], [162.075836, 621723.25], [163.111053, 8348.124023], [163.147675, 4476.703613], [167.106857, 7242.88916], [169.10112, 20580.064453], [170.109543, 8369.357422], [171.116333, 42465.4375], [172.122711, 4451.652344], [173.095963, 3742.711182], [173.132156, 37516.664062], [174.091019, 15798.322266], [175.110916, 4298.536133], [175.147858, 11803.515625], [181.099762, 4527.481445], [181.122452, 8971.625], [183.116592, 36516.683594], [185.096375, 6867.542969], [185.132263, 57187.808594], [187.147995, 21291.228516], [189.163452, 7529.523438], [193.122147, 6133.712402], [194.109207, 4254.588379], [195.117035, 7867.799805], [195.137405, 6345.595703], [196.124756, 9989.113281], [197.131454, 22969.353516], [199.147964, 86284.328125], [201.163361, 19137.412109], [203.141891, 4901.760254], [207.138229, 8475.788086], [209.13266, 31915.224609], [210.140045, 5000.275879], [211.147537, 33910.128906], [212.683716, 3852.687744], [213.163269, 72900.375], [213.183685, 3779.840088], [215.178787, 17923.292969], [217.157333, 3768.266846], [221.153534, 11403.619141], [223.147873, 10347.231445], [225.163605, 22679.117188], [227.143768, 29829.728516], [227.178726, 48891.53125], [229.157867, 8948.438477], [233.152634, 5582.772949], [237.163315, 8578.864258], [239.178894, 68748.632812], [241.158173, 9329.529297], [241.194199, 20956.193359], [243.173172, 4404.324219], [245.152908, 56373.613281], [247.168884, 35797.183594], [253.193359, 8065.31543], [254.202515, 37878.664062], [255.173965, 5052.913086], [255.210251, 12302.912109], [259.168488, 42609.488281], [261.184448, 26515.294922], [273.184601, 23295.330078], [277.195618, 5161.664551], [287.200104, 8165.93457], [293.225006, 4005.523438], [294.123199, 4269.138672], [299.199677, 7724.099121], [313.214111, 5217.170898], [319.240875, 31954.785156], [337.251465, 34849.015625], [355.262512, 510880.25], [466.683228, 3561.917969], [516.329102, 8985.09375], [534.346375, 8420.733398], [552.352722, 170513.828125], [553.399597, 12657.950195]], "ms2_explained_intensity": 0.9346}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.373000", "EXACTMASS": "511.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341880", "EXTRACTSCAN": "213", "SCANS": "213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "213", "FORMULA": "C32H49NO4", "INCHIAUX": "KEUDBEDNZCQAES-KBLMIZPOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0bt9-1921030000-e106857d7d56a27ce3d4"}, "peaks": [[55.055038, 15228.273438], [55.755669, 8579.163086], [56.930248, 73690.023438], [61.743839, 8368.311523], [67.054916, 27418.455078], [69.070282, 14110.826172], [73.616081, 8533.052734], [74.033981, 10144.162109], [79.054832, 32503.578125], [81.07061, 52396.019531], [81.074463, 8762.647461], [83.085968, 11836.962891], [85.065376, 10829.516602], [90.037521, 9581.850586], [91.054688, 27508.671875], [92.033478, 13916.101562], [92.550583, 43224.828125], [93.070473, 54711.195312], [95.085854, 65300.585938], [99.044289, 15347.631836], [101.059937, 35884.316406], [105.07019, 852541.3125], [107.085854, 95745.148438], [109.101479, 44645.382812], [116.070976, 10350.300781], [117.069672, 20014.748047], [118.032463, 12350.84082], [119.085701, 114223.78125], [121.101227, 77195.78125], [122.096527, 721017.125], [123.080452, 18800.384766], [123.116829, 18990.673828], [129.070358, 19140.736328], [131.085678, 79245.507812], [133.101227, 103819.789062], [135.080658, 17728.492188], [135.116699, 57823.125], [136.043152, 13637.4375], [138.038696, 14115.746094], [143.085526, 39123.589844], [145.101059, 168239.84375], [147.116714, 139627.109375], [149.132599, 28501.466797], [157.101334, 80684.6875], [159.116653, 167195.390625], [161.132416, 70291.367188], [163.146652, 11493.541016], [167.106705, 15211.591797], [169.10144, 37554.429688], [169.280533, 11465.148438], [171.116455, 73316.085938], [173.132874, 50755.335938], [175.113129, 14976.269531], [175.147812, 27426.259766], [181.123383, 12620.213867], [183.117035, 51207.136719], [185.132156, 104218.90625], [187.148422, 42361.820312], [193.12178, 11573.901367], [195.137421, 17639.986328], [197.132751, 27249.287109], [199.147995, 133508.78125], [201.162979, 27054.820312], [207.137863, 20861.154297], [209.132599, 46551.484375], [210.13884, 9899.319336], [211.147369, 61265.6875], [213.163376, 92666.976562], [215.178986, 30547.496094], [221.15332, 17821.722656], [223.147736, 15812.220703], [225.164398, 28672.744141], [227.143295, 44018.082031], [227.178284, 69745.070312], [229.158157, 18628.175781], [235.168915, 16714.302734], [237.162643, 20638.900391], [239.178741, 100648.1875], [241.158752, 14751.612305], [241.195374, 25839.869141], [245.153427, 61914.496094], [247.170105, 47584.953125], [254.202408, 62236.8125], [255.170456, 10328.054688], [255.210648, 25904.919922], [259.169464, 52006.71875], [261.185822, 36116.210938], [267.211334, 11273.976562], [273.185394, 36846.597656], [319.242493, 31377.566406], [337.251892, 20783.039062], [355.217529, 22277.308594], [355.262543, 558470.5], [357.277557, 21082.490234], [375.770844, 10753.141602], [512.373413, 1302908.625]], "ms2_explained_intensity": 0.7777}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.373000", "EXACTMASS": "511.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341881", "EXTRACTSCAN": "214", "SCANS": "214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "214", "FORMULA": "C32H49NO4", "INCHIAUX": "KEUDBEDNZCQAES-KBLMIZPOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1910070000-62a038650ff224c73bde"}, "peaks": [[55.054989, 417195.9375], [56.927231, 806490.875], [56.930222, 7093031.0], [62.151119, 303235.8125], [67.044601, 307102.71875], [67.055023, 787364.3125], [79.054764, 1167720.25], [81.070389, 1925671.5], [83.086098, 750686.4375], [85.065269, 363024.5625], [91.054527, 1429577.75], [92.548119, 1630071.625], [92.55471, 2119987.25], [93.070236, 1757475.25], [95.08609, 2321265.75], [99.044533, 421306.0625], [101.060013, 1175799.75], [105.070152, 51971696.0], [107.085663, 3816963.75], [107.17868, 352059.46875], [109.101257, 1575072.125], [117.070091, 1119950.875], [119.061256, 367108.8125], [119.085747, 4597531.5], [120.081306, 466001.59375], [121.101273, 2407178.75], [122.096474, 42162492.0], [128.090729, 707937.0625], [131.085342, 2898838.75], [133.101257, 3067419.5], [135.116455, 2042253.5], [138.875275, 424214.34375], [143.085251, 2319587.0], [145.100937, 7150450.5], [147.116516, 5163836.0], [149.096268, 590899.875], [149.13208, 830628.0], [155.086334, 365432.15625], [157.101212, 3529419.75], [159.116745, 4942165.0], [160.111832, 453821.40625], [161.13237, 2435192.25], [163.111816, 519420.9375], [169.101562, 792298.625], [170.109741, 602006.5625], [171.116119, 2605336.75], [173.131866, 2348921.5], [175.147797, 419126.53125], [181.122314, 504038.3125], [183.117004, 1858694.875], [185.132309, 3637319.25], [186.139542, 393612.0], [187.148651, 1561666.875], [191.106537, 373157.25], [191.392487, 390542.1875], [193.122559, 542813.375], [195.116333, 497322.0], [195.137329, 508572.875], [197.131622, 782004.0], [199.147568, 6054466.0], [201.163162, 1048994.0], [207.137833, 535889.4375], [209.132263, 1387912.0], [211.148071, 1625220.5], [212.157578, 415564.5625], [213.163437, 4735242.5], [215.178574, 648991.125], [223.14856, 573484.8125], [225.164368, 945031.1875], [227.142624, 1537098.0], [227.178497, 2932212.75], [239.179016, 3914263.25], [241.195251, 1142368.875], [245.153397, 2473151.75], [245.175476, 423811.0625], [247.169434, 1433482.0], [249.162872, 379570.6875], [251.179184, 491295.65625], [254.202011, 2273473.75], [255.211899, 618475.4375], [259.169281, 981764.75], [261.184631, 1148208.5], [273.184662, 1060795.875], [319.242126, 824739.9375], [337.249634, 838033.0], [355.218231, 535702.0625], [355.262604, 12247019.0], [476.351044, 2726666.25], [493.447418, 410139.8125], [494.362183, 4195552.5], [512.37262, 136009584.0]], "ms2_explained_intensity": 0.6039}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "567.378000", "EXACTMASS": "566.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341882", "EXTRACTSCAN": "215", "SCANS": "215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "215", "FORMULA": "C34H50N2O5", "INCHIAUX": "KHRZYOQRUPMTIU-GTTZVDMDSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-03di-0911020000-6ab38697f2e21f743389"}, "peaks": [[53.614971, 29999.828125], [55.055, 109776.0], [63.03838, 96800.929688], [63.04192, 857143.25], [64.742447, 29030.050781], [67.054787, 143604.609375], [69.07048, 50517.710938], [70.06572, 203528.140625], [75.600166, 30303.171875], [79.054871, 170269.09375], [80.050392, 33100.875], [81.070457, 351812.09375], [83.049477, 71586.976562], [83.085854, 161732.25], [85.065041, 78764.523438], [91.054604, 184650.0], [92.549103, 129710.140625], [92.555321, 72424.25], [93.070557, 307286.4375], [95.049103, 46789.558594], [95.086037, 528848.875], [99.044243, 116977.710938], [99.080612, 32936.410156], [101.060211, 201596.21875], [102.1427, 38589.683594], [105.070122, 736149.0625], [107.085793, 595733.375], [109.06485, 50596.128906], [109.101303, 305850.21875], [115.054352, 519409.0625], [115.555428, 34299.210938], [117.057297, 233953.359375], [117.069969, 156302.078125], [119.077507, 68564.492188], [119.085602, 729413.6875], [121.101151, 400353.53125], [121.805473, 36271.070312], [123.080383, 148554.609375], [123.116814, 103036.945312], [127.075119, 92095.304688], [128.062347, 53670.882812], [129.069824, 101202.304688], [131.048889, 70853.390625], [131.085526, 577562.75], [132.080658, 1408384.875], [133.053925, 63349.664062], [133.064438, 258854.34375], [133.101212, 530805.875], [134.059952, 355555.6875], [135.080429, 45475.917969], [135.116547, 305759.125], [137.096481, 72186.820312], [141.091125, 89083.742188], [141.8414, 50687.226562], [142.065018, 268909.0625], [142.075912, 68637.960938], [143.07283, 125470.421875], [143.085388, 557172.0], [144.09317, 106482.53125], [145.101028, 1415995.375], [147.116653, 771562.5625], [148.075531, 286649.34375], [149.095566, 74800.710938], [149.132812, 166046.3125], [149.588486, 39186.832031], [155.085419, 218606.65625], [156.093475, 63829.136719], [157.100998, 777257.5625], [159.068344, 172727.390625], [159.11676, 1278195.25], [159.127335, 29335.232422], [160.016464, 44294.933594], [160.04747, 270667.90625], [160.0755, 38242440.0], [160.102783, 261360.53125], [161.079208, 59664.300781], [161.132111, 387009.09375], [163.111633, 68645.242188], [163.147964, 38311.449219], [167.08461, 52310.359375], [167.1064, 44146.964844], [169.100998, 438795.09375], [170.108383, 93497.820312], [171.116684, 663633.5], [173.096298, 44979.714844], [173.132477, 387265.40625], [175.111542, 74790.851562], [175.147949, 120757.71875], [177.088287, 67823.796875], [177.102173, 913977.375], [177.126038, 39961.328125], [181.099701, 58357.414062], [181.122406, 107426.875], [183.116638, 670164.75], [183.131531, 56945.019531], [184.123611, 43868.574219], [185.095917, 68901.65625], [185.132324, 713121.8125], [187.14801, 210185.296875], [189.126556, 53265.328125], [191.105652, 50073.027344], [193.102524, 49115.867188], [193.121902, 113992.5], [195.117142, 147146.75], [195.136688, 54847.292969], [196.124695, 87527.101562], [197.132614, 531128.3125], [198.140442, 59065.9375], [199.147919, 920994.875], [201.163635, 150578.640625], [203.142548, 35372.3125], [203.180603, 32546.912109], [205.121399, 45314.414062], [207.137466, 66831.257812], [209.132294, 449106.09375], [210.140121, 160491.375], [211.1474, 514027.28125], [212.154083, 52330.253906], [213.163239, 711231.5], [215.141632, 49316.144531], [215.17955, 141182.328125], [221.132507, 52343.816406], [221.152405, 45190.390625], [223.147858, 160333.078125], [223.167313, 40034.644531], [225.163284, 457114.15625], [227.143311, 433550.40625], [227.178436, 440730.71875], [229.15831, 71221.71875], [233.153488, 70869.78125], [235.147781, 346252.65625], [235.169159, 52404.433594], [237.163071, 149590.8125], [239.179001, 693028.1875], [241.158234, 88106.84375], [241.194214, 109180.257812], [245.153076, 849445.875], [247.147339, 48833.613281], [247.169464, 207639.75], [249.162567, 87206.273438], [249.185486, 42349.25], [251.10144, 37796.308594], [251.179581, 95280.796875], [252.187729, 60776.097656], [253.158554, 230660.3125], [253.194305, 81955.734375], [254.202194, 278887.65625], [255.210815, 89227.976562], [257.148804, 36731.882812], [259.169403, 197277.25], [261.160858, 51293.605469], [261.18515, 131916.90625], [263.178741, 62409.292969], [271.16983, 269088.59375], [273.185822, 186690.0], [275.178864, 43111.085938], [285.183441, 95060.085938], [287.200806, 59514.695312], [291.208282, 64784.734375], [293.19043, 57327.640625], [293.221893, 47813.457031], [297.185059, 136265.734375], [299.199005, 81340.359375], [311.199982, 573691.625], [313.214935, 81013.898438], [317.22641, 209587.65625], [319.241058, 163574.40625], [327.231628, 124044.78125], [329.606354, 42765.734375], [335.23642, 156057.03125], [337.251373, 201242.46875], [353.246674, 706980.4375], [355.262421, 3397136.25], [372.289398, 166419.03125], [373.272888, 109196.015625], [384.289001, 4924968.5], [390.299835, 155982.65625], [402.299438, 1315765.5], [408.31015, 1371232.25], [420.310089, 3032166.5], [420.368469, 84906.257812], [434.325073, 96683.28125], [531.356079, 127281.328125], [549.366028, 369622.75], [567.378479, 15609021.0]], "ms2_explained_intensity": 0.8336}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "567.375000", "EXACTMASS": "566.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341883", "EXTRACTSCAN": "216", "SCANS": "216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "216", "FORMULA": "C34H50N2O5", "INCHIAUX": "KHRZYOQRUPMTIU-GTTZVDMDSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-02vi-1910020000-006a6f24f41d36205c0e"}, "peaks": [[53.939629, 2696.520264], [55.05497, 4776.374023], [61.79607, 2681.63916], [63.041401, 26148.572266], [67.054649, 4939.178711], [70.127121, 3111.546631], [72.045059, 40271.136719], [74.060768, 5686.341797], [74.834549, 3418.654541], [76.04705, 5045.862793], [76.051193, 96918.742188], [79.054688, 6805.955078], [81.07029, 14132.020508], [83.085899, 4228.620117], [85.065086, 4681.365234], [89.497398, 3508.263428], [91.054657, 6729.246582], [92.54985, 13635.318359], [92.555702, 6693.514648], [93.011497, 2920.142578], [93.070236, 18292.994141], [95.085983, 20193.128906], [101.059647, 9347.296875], [102.054977, 9056.982422], [105.070229, 30383.666016], [107.085716, 26184.111328], [109.101143, 11481.709961], [114.066223, 5149.500977], [116.081978, 5477.410645], [116.289551, 2931.367676], [117.069794, 5103.694336], [118.049957, 119321.046875], [119.085587, 33231.410156], [120.065437, 9038.967773], [121.100983, 14563.558594], [129.070084, 6062.864258], [131.084488, 16958.759766], [131.092972, 10287.976562], [133.101028, 24868.328125], [135.075989, 6372.071777], [135.11676, 10889.00293], [141.187897, 3290.434326], [143.08522, 13099.336914], [145.101044, 41055.074219], [147.116806, 30431.351562], [149.132721, 5666.12207], [157.100784, 22051.820312], [159.087875, 22958.294922], [159.116455, 43968.070312], [160.071426, 346248.53125], [161.131958, 13332.97168], [169.100677, 10196.453125], [171.11673, 20480.617188], [173.132553, 19055.166016], [174.054398, 4593.46582], [174.090973, 4429.163574], [175.148148, 4371.29541], [177.097931, 442885.5625], [181.122177, 3864.251465], [183.11673, 14803.972656], [185.132156, 29895.740234], [187.147995, 14137.191406], [197.132233, 5592.578125], [199.147766, 34384.394531], [201.163589, 7732.553711], [209.131821, 10825.275391], [211.14798, 20540.683594], [213.163666, 32508.529297], [215.179581, 8178.408203], [223.146622, 5122.453125], [225.163635, 10837.683594], [227.143265, 11597.611328], [227.179092, 23139.724609], [229.156448, 3795.974365], [235.169632, 4054.525635], [236.059952, 3600.339111], [237.164444, 4169.890625], [239.178665, 28130.822266], [241.194427, 7793.717773], [245.15332, 13159.501953], [247.168289, 9561.25293], [254.20282, 12411.098633], [255.175079, 3755.400635], [255.209396, 3932.871826], [259.169678, 9016.862305], [261.184357, 6709.549316], [273.185516, 6940.258789], [319.239655, 5381.779297], [337.253326, 4832.298828], [355.262146, 102014.859375], [397.600708, 3736.61084], [446.325104, 30262.417969], [546.734314, 3449.567871], [567.374207, 482186.53125]], "ms2_explained_intensity": 0.7836}, {"metadata": {"COMPOUND_NAME": "Taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.300000", "EXACTMASS": "515.292", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H45NO7S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341884", "EXTRACTSCAN": "217", "SCANS": "217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "217", "FORMULA": "C26H45NO7S", "INCHIAUX": "PJXFBEFOKGHOBG-YBPRPYPBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-014i-1910240000-f9da0d95843a2e5d32f0"}, "peaks": [[50.270699, 2737.392578], [51.970852, 2548.870605], [53.36504, 7138.194336], [55.05484, 2669.656494], [55.36623, 4052.935059], [55.368729, 6238.63623], [57.36499, 5337.379883], [57.367329, 12482.30957], [57.37014, 23621.695312], [60.816639, 2491.154785], [66.81546, 2845.490479], [79.054802, 6949.025879], [81.07058, 11876.624023], [84.06086, 3835.562744], [90.500702, 3357.772461], [91.054733, 5050.562988], [92.549667, 17680.304688], [92.55587, 6432.138184], [93.070633, 10615.619141], [95.085907, 12012.068359], [99.358727, 3465.946289], [101.060158, 3757.462646], [101.979843, 2893.994629], [105.063972, 3303.462891], [105.070183, 220136.359375], [107.085983, 15909.616211], [109.005249, 50445.054688], [109.065262, 4392.80127], [109.101318, 8184.861816], [117.070053, 7314.327148], [119.085854, 22658.744141], [120.080887, 15683.233398], [121.065453, 3416.499756], [121.101303, 8615.504883], [122.096611, 74046.460938], [122.105003, 5505.722168], [123.080658, 6383.931641], [126.02314, 4770.756348], [126.031479, 234535.78125], [129.070236, 4092.889648], [131.085449, 18642.611328], [133.101013, 17756.449219], [134.096741, 6422.095215], [135.0802, 3119.00293], [135.117233, 4478.52832], [143.085312, 25874.835938], [145.10141, 27181.644531], [147.117203, 11443.335938], [155.086533, 4679.805664], [156.093506, 9684.977539], [157.101089, 53575.976562], [159.116699, 27046.496094], [161.132034, 7488.655273], [163.112778, 3282.01123], [169.100723, 20254.289062], [171.116516, 49298.832031], [173.095734, 4114.736328], [173.132721, 15652.212891], [181.101105, 3224.977783], [183.116272, 14677.978516], [185.132172, 26493.394531], [187.14856, 4380.887695], [195.116989, 5257.040527], [197.132355, 16234.676758], [199.147842, 49927.566406], [201.163437, 5477.650391], [209.133118, 11154.486328], [211.148758, 8524.87207], [213.128998, 4580.514648], [213.16304, 14644.654297], [215.179504, 3111.210205], [217.122009, 5390.883301], [221.133591, 8297.181641], [223.148422, 5010.256836], [225.164749, 3856.700195], [227.142761, 9056.357422], [227.179214, 6158.955566], [235.148254, 5116.599609], [235.379425, 3129.85791], [237.164444, 6835.455566], [239.178741, 14887.167969], [245.153275, 7404.836426], [247.16806, 4406.306152], [251.179611, 5195.422852], [253.194885, 4715.800293], [254.202408, 6269.143555], [258.161652, 5373.28418], [261.164062, 10464.864258], [263.179138, 18214.101562], [273.184296, 5287.94043], [277.197205, 3833.585693], [279.174805, 4013.75708], [281.189392, 22291.882812], [289.518036, 4231.669434], [295.20993, 4044.106445], [299.19989, 23445.681641], [301.216705, 4644.904297], [305.190857, 5459.338379], [313.217072, 7279.901855], [323.20166, 5249.537109], [337.255157, 3128.116699], [355.26178, 49302.503906], [359.222992, 10405.045898], [410.582458, 3434.860107], [449.076752, 3716.828857], [462.276978, 15215.15625], [467.34494, 4253.587891], [480.28653, 120666.820312], [485.354218, 7280.177246], [498.312164, 147475.515625], [516.195984, 7174.42627], [516.32782, 540358.375], [536.713318, 3279.590332]], "ms2_explained_intensity": 0.5801}, {"metadata": {"COMPOUND_NAME": "Taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "533.325000", "EXACTMASS": "515.292", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H45NO7S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341885", "EXTRACTSCAN": "218", "SCANS": "218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "218", "FORMULA": "C26H45NO7S", "INCHIAUX": "PJXFBEFOKGHOBG-YBPRPYPBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0292-1943710000-c074848bf11aaf2bdc94"}, "peaks": [[51.36253, 38190.210938], [51.933979, 3211.831543], [53.363689, 24996.246094], [55.05479, 10171.421875], [55.364861, 43607.902344], [56.128399, 3734.326416], [57.366001, 22901.466797], [66.757477, 3799.438721], [67.054413, 13832.635742], [69.070389, 7792.770508], [79.05442, 15538.113281], [80.365112, 5601.312012], [81.070419, 54583.136719], [81.489937, 4055.633545], [83.049187, 7744.25293], [83.085564, 16341.641602], [85.064873, 13613.75], [91.054108, 16882.181641], [92.548553, 19554.109375], [92.555008, 15189.615234], [93.070312, 44267.707031], [94.488739, 4314.283691], [95.085907, 56749.699219], [97.100922, 4809.611328], [99.044022, 6215.669922], [101.059967, 24057.101562], [105.070168, 80799.585938], [107.085808, 78265.640625], [108.011467, 33792.453125], [109.064484, 8488.53418], [109.101334, 41511.703125], [111.080383, 5437.998047], [117.06916, 19068.449219], [119.085617, 98702.929688], [121.064293, 5948.306641], [121.101334, 47394.941406], [123.079842, 16561.613281], [123.116318, 13191.014648], [125.095322, 13795.092773], [126.021896, 415936.28125], [126.035347, 7678.108887], [127.074173, 5314.584961], [128.062683, 4654.57959], [129.069778, 9556.748047], [130.064865, 5553.277344], [131.085449, 64643.277344], [133.101059, 81759.4375], [135.116806, 42803.839844], [142.076965, 6319.254883], [143.085342, 51426.097656], [144.081253, 10831.920898], [144.092422, 8233.112305], [145.089417, 6010.276855], [145.101028, 156529.375], [147.080109, 4855.911621], [147.11673, 97611.757812], [149.095291, 10752.030273], [149.131653, 22500.222656], [153.090118, 7478.109863], [155.085571, 9255.635742], [157.100937, 94049.304688], [159.091492, 6733.979492], [159.103363, 5310.901367], [159.116669, 126428.625], [161.095642, 6074.792969], [161.132233, 58234.222656], [163.110992, 10736.928711], [163.147064, 10177.270508], [164.037506, 9318.126953], [169.100403, 31267.396484], [170.10733, 5344.71582], [171.102737, 7291.838379], [171.116531, 85921.5625], [172.123474, 9180.786133], [173.094879, 5974.913574], [173.131912, 64776.195312], [174.091248, 4647.463867], [175.111343, 14701.173828], [175.147263, 19780.564453], [177.126846, 14716.566406], [181.100815, 11816.994141], [181.121643, 7576.694336], [183.116531, 65892.90625], [184.122971, 4403.562988], [185.095428, 8154.210938], [185.132187, 115339.304688], [186.139114, 6100.739746], [187.110855, 7929.340332], [187.147797, 34040.136719], [189.127182, 8884.865234], [189.162766, 10014.766602], [191.105927, 8961.155273], [193.121841, 13616.40918], [194.108505, 6095.884766], [195.116257, 13415.118164], [195.1371, 11809.078125], [196.124771, 12100.498047], [197.131927, 30055.199219], [198.139694, 5360.310059], [199.13089, 7737.054688], [199.147858, 104057.75], [201.163727, 29837.138672], [207.136139, 6978.706055], [209.132217, 93682.78125], [209.151123, 4872.23584], [211.147949, 104667.132812], [212.117111, 4889.431641], [213.144241, 7774.291992], [213.163452, 102313.507812], [214.097977, 6782.198242], [214.170166, 6110.874023], [215.141769, 8824.868164], [215.179092, 24345.240234], [221.152954, 9512.958008], [223.147507, 35774.1875], [225.162704, 39834.164062], [227.142914, 73490.648438], [227.178467, 63862.035156], [229.158661, 25668.802734], [229.194473, 6674.882812], [235.147232, 8409.5625], [237.163254, 82630.96875], [239.178589, 80478.375], [241.157852, 12911.584961], [241.193542, 25405.349609], [243.173782, 8839.661133], [245.153091, 67798.734375], [247.169632, 31959.439453], [249.1633, 8803.750977], [251.177261, 22460.261719], [253.194229, 16759.523438], [254.202194, 50283.820312], [255.174316, 32535.214844], [255.209167, 14122.813477], [259.169006, 22202.066406], [261.185089, 10451.474609], [263.179077, 26741.335938], [267.183075, 6635.533691], [267.21048, 8737.837891], [273.183655, 27091.621094], [275.040161, 4838.903809], [277.193817, 27014.708984], [281.189728, 8883.232422], [287.199219, 5757.820801], [293.225739, 10953.253906], [295.204926, 18211.708984], [295.241699, 14982.318359], [299.199463, 10418.226562], [309.25769, 34334.105469], [313.21524, 15368.766602], [319.241425, 293288.8125], [319.272797, 4736.124023], [334.254547, 4723.804688], [335.883331, 4541.533691], [337.221802, 5197.40625], [337.25177, 167575.4375], [355.26239, 390375.125], [364.296936, 6772.683105], [370.106232, 5105.965332], [428.945496, 4889.356934], [434.269165, 13029.293945], [444.25592, 289780.375], [462.266296, 678182.6875], [480.277008, 405953.28125], [498.287506, 751165.5625], [508.266418, 5660.188477], [516.215759, 5298.791992], [516.298218, 403669.25], [555.471191, 6507.950684]], "ms2_explained_intensity": 0.9693}, {"metadata": {"COMPOUND_NAME": "Taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "533.325000", "EXACTMASS": "515.292", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H45NO7S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341886", "EXTRACTSCAN": "219", "SCANS": "219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "219", "FORMULA": "C26H45NO7S", "INCHIAUX": "PJXFBEFOKGHOBG-YBPRPYPBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0ar1-1934130000-41346fc7a0d6a322ce68"}, "peaks": [[55.365089, 6414.247559], [57.30267, 2775.669189], [57.366421, 15276.106445], [60.83094, 2635.983398], [60.907928, 2637.569824], [67.054863, 7252.367188], [79.054764, 5645.477051], [81.07029, 14541.698242], [83.08606, 3926.05249], [85.065521, 4356.247559], [91.054901, 6789.84668], [92.550278, 15483.608398], [93.070328, 16329.935547], [95.086151, 15827.791016], [101.059914, 7043.371094], [105.070251, 22470.835938], [107.085922, 23023.511719], [107.092033, 3577.118896], [108.011581, 8235.585938], [109.065132, 3420.692871], [109.101753, 14137.204102], [117.070099, 5683.494141], [119.085533, 30102.873047], [121.101227, 13195.53125], [123.080193, 4829.984863], [123.116989, 3155.728271], [126.02195, 214972.671875], [126.035698, 4673.495605], [127.074677, 3274.484863], [131.085693, 15917.59375], [131.446075, 3066.604248], [133.101089, 29992.214844], [135.080261, 2982.607422], [135.116653, 16146.647461], [143.085464, 14516.120117], [145.101105, 41495.128906], [147.116623, 34949.515625], [149.09523, 3500.801758], [149.132538, 9059.280273], [155.085632, 6629.15332], [157.100906, 25107.353516], [159.116547, 52531.433594], [160.487823, 3426.307617], [161.132233, 18217.142578], [169.101181, 10240.725586], [171.116791, 18845.699219], [173.132401, 17311.085938], [175.147583, 5968.560547], [177.209793, 4148.230469], [183.116959, 9915.222656], [185.13237, 31531.207031], [185.287384, 3130.997314], [187.111404, 3867.015625], [187.147934, 10732.828125], [190.455933, 3395.388184], [193.121964, 6930.696777], [197.132584, 9166.254883], [199.147873, 45757.574219], [201.163712, 10939.102539], [206.022278, 3099.609619], [207.13768, 6975.425781], [209.132065, 18231.330078], [211.147324, 14261.019531], [213.163727, 31286.648438], [215.145508, 3376.048096], [215.179337, 9099.384766], [223.148254, 7940.73584], [225.163757, 9629.068359], [227.142975, 17418.294922], [227.17836, 25142.666016], [229.157074, 5276.579102], [237.162384, 4113.935059], [239.178986, 22792.007812], [241.195007, 8749.740234], [243.177139, 3361.600098], [245.153152, 25226.597656], [247.168701, 13821.525391], [249.188904, 3229.984131], [253.194687, 4413.359375], [254.201294, 18647.808594], [255.209885, 5097.995605], [259.168732, 13979.143555], [261.184845, 11763.043945], [273.184143, 8588.251953], [287.199097, 3382.145752], [299.196472, 4146.305176], [309.257324, 3889.207031], [319.239899, 16675.757812], [337.251831, 21984.839844], [352.545013, 3302.800049], [355.262543, 317237.28125], [359.580109, 3009.042725], [373.272949, 11702.745117], [398.823364, 2958.846436], [416.033051, 3020.93335], [462.264465, 9613.145508], [480.277954, 21593.298828], [498.287476, 94670.96875], [498.347107, 2447.33667], [516.298279, 285999.90625], [520.216736, 4362.618164], [533.328003, 5069.169922]], "ms2_explained_intensity": 0.9539}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.384000", "EXACTMASS": "550.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341887", "EXTRACTSCAN": "220", "SCANS": "220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "220", "FORMULA": "C34H50N2O4", "INCHIAUX": "UVXONMMTVIHITK-ROBHGRARSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0f6x-0912140000-a2a1f38cebd4c5dcecd6"}, "peaks": [[50.03511, 56699.347656], [61.264709, 721258.4375], [67.054764, 102152.9375], [70.065857, 71212.585938], [81.031807, 73083.9375], [81.070312, 207712.78125], [90.527962, 63639.632812], [91.054657, 71800.96875], [92.55072, 362603.90625], [93.070381, 226914.484375], [93.211037, 72188.335938], [95.085793, 311267.46875], [99.044487, 107910.890625], [101.059799, 154292.15625], [104.731422, 70916.25], [105.070053, 285118.53125], [107.085762, 335283.28125], [109.101051, 132330.203125], [117.069946, 343888.90625], [118.065041, 165664.34375], [119.085701, 398579.0625], [121.101341, 211927.5625], [126.079903, 76777.03125], [129.916443, 67625.039062], [131.085419, 342996.09375], [132.081055, 172619.1875], [133.101456, 393123.875], [135.116531, 136878.890625], [143.0728, 285587.65625], [143.085495, 320538.09375], [144.080627, 16432948.0], [145.101227, 638131.9375], [147.116821, 473452.1875], [149.132263, 79215.078125], [157.089905, 92743.382812], [157.1008, 477428.6875], [159.116348, 766139.5625], [160.075363, 283500.5625], [161.107193, 543694.0], [161.132355, 312756.0625], [169.100815, 228220.296875], [171.116196, 402406.09375], [172.934067, 73980.328125], [173.132355, 266050.46875], [183.116348, 435009.59375], [185.132446, 503715.3125], [187.147781, 135097.859375], [195.137695, 93723.679688], [197.132462, 273911.15625], [199.147614, 495935.15625], [201.163605, 105285.742188], [209.131943, 240443.75], [211.147751, 311742.5625], [213.163269, 470501.96875], [225.163971, 230035.390625], [227.142258, 289183.78125], [227.17923, 195865.25], [235.147614, 220927.65625], [237.163254, 137576.453125], [239.179214, 306512.8125], [245.153671, 495440.53125], [252.188034, 84349.867188], [253.159103, 189374.21875], [254.202438, 158477.25], [261.185608, 106456.398438], [299.200409, 69761.085938], [311.200531, 384448.1875], [327.233429, 86587.78125], [335.237396, 155255.015625], [337.252197, 95539.296875], [353.247559, 453794.96875], [355.217987, 127097.882812], [355.262421, 2349438.75], [365.114197, 78788.328125], [372.288483, 158321.21875], [384.28894, 3604927.25], [384.338928, 130111.007812], [390.295776, 90026.835938], [402.299286, 976860.8125], [408.309937, 832513.4375], [420.309937, 2790135.75], [466.425964, 76483.578125], [533.371948, 149658.3125], [551.383606, 13574133.0]], "ms2_explained_intensity": 0.7398}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.384000", "EXACTMASS": "550.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341888", "EXTRACTSCAN": "221", "SCANS": "221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "221", "FORMULA": "C34H50N2O4", "INCHIAUX": "UVXONMMTVIHITK-ROBHGRARSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0006-0910000000-58677a118c477de047f2"}, "peaks": [[50.016102, 8587.150391], [51.022011, 6364.17627], [51.024059, 23856.296875], [52.031731, 7797.857422], [53.002949, 5662.024902], [53.039471, 23320.292969], [54.0345, 6031.429199], [55.018681, 14151.485352], [55.052441, 10180.418945], [55.055099, 181778.046875], [59.049881, 32344.402344], [61.25956, 10123.244141], [61.261311, 64335.390625], [61.264771, 440189.1875], [63.02388, 17073.082031], [65.039337, 27612.199219], [67.05127, 7917.497559], [67.054993, 357706.5625], [69.034172, 11386.3125], [69.07061, 114469.039062], [70.065872, 476482.28125], [70.069832, 16836.822266], [71.049728, 23073.123047], [73.065239, 8750.0625], [74.09668, 8988.786133], [75.02375, 9358.491211], [77.038948, 42300.183594], [78.047028, 9002.170898], [79.054832, 560221.5], [79.058662, 10703.02832], [79.377274, 5493.066406], [81.034157, 11519.250977], [81.07048, 1002828.625], [81.074463, 14047.134766], [83.045143, 9865.418945], [83.049767, 106012.335938], [83.086098, 277312.1875], [84.081329, 17659.974609], [85.028748, 12412.829102], [85.065323, 256745.015625], [85.069641, 4719.045898], [85.070557, 8845.756836], [87.044312, 12145.086914], [88.112442, 6909.966309], [89.039017, 8960.985352], [91.05468, 650401.9375], [91.060722, 8103.15625], [92.548958, 30054.916016], [93.070328, 997502.375], [95.049583, 86512.367188], [95.08596, 1221495.5], [96.081627, 8490.197266], [97.065338, 64928.480469], [97.101677, 78129.6875], [98.097473, 10197.139648], [99.044434, 251261.28125], [99.080978, 35969.078125], [101.053169, 18974.138672], [101.060066, 477124.9375], [101.065147, 7270.07373], [101.067123, 11837.019531], [103.054558, 52590.996094], [105.044922, 17722.974609], [105.070183, 1654164.0], [107.049339, 14173.743164], [107.0858, 1704829.5], [109.065041, 148045.953125], [109.10141, 724320.8125], [109.107353, 10709.375], [110.007179, 6413.253418], [110.096619, 61811.421875], [111.080612, 40993.058594], [111.116302, 13550.509766], [113.059937, 22394.234375], [115.053947, 172109.046875], [115.061417, 10766.379883], [115.075371, 25920.330078], [116.050041, 15156.039062], [116.061783, 17752.177734], [117.058212, 60295.351562], [117.070007, 1047610.875], [118.065247, 282218.4375], [118.078079, 16015.682617], [119.061852, 12190.87207], [119.085648, 1917055.375], [121.065201, 56700.195312], [121.10125, 887578.5], [122.096733, 51065.257812], [123.071777, 16584.134766], [123.080589, 248427.734375], [123.116852, 193146.703125], [125.096092, 30358.816406], [127.054138, 29045.443359], [127.075539, 127208.445312], [127.083893, 14156.02832], [128.05043, 36478.429688], [128.061478, 86237.03125], [129.056885, 9668.868164], [129.058868, 11379.863281], [129.069794, 248438.96875], [129.07962, 9839.19043], [129.090317, 15350.703125], [130.064514, 10043.80957], [130.06842, 9477.993164], [130.077682, 63972.1875], [131.08551, 1328493.0], [131.092926, 24054.068359], [132.080658, 318781.15625], [132.091293, 14921.758789], [132.095184, 8815.981445], [133.064682, 20365.664062], [133.101105, 1545655.375], [135.080521, 117405.929688], [135.116745, 699311.125], [136.112274, 12769.688477], [137.095963, 97070.265625], [137.132004, 26353.441406], [137.842499, 15740.626953], [139.075989, 38161.976562], [141.070068, 46896.464844], [141.090759, 83211.609375], [142.066406, 11481.200195], [142.077423, 100509.40625], [143.063004, 9508.199219], [143.072983, 375300.90625], [143.085449, 746402.3125], [143.251678, 14611.1875], [144.023575, 14998.858398], [144.036865, 38637.285156], [144.043533, 53282.972656], [144.050125, 72377.6875], [144.056824, 267163.40625], [144.062286, 166873.40625], [144.080658, 40131712.0], [144.099335, 242184.984375], [144.104233, 245277.1875], [144.111313, 109504.1875], [144.117844, 47724.214844], [144.124725, 19784.654297], [144.131119, 37127.820312], [144.917328, 12100.185547], [145.064453, 155818.28125], [145.07579, 13849.617188], [145.078247, 8184.634277], [145.082809, 34877.746094], [145.086411, 16832.310547], [145.100983, 2528164.5], [145.12413, 14794.78418], [146.059799, 10556.87793], [146.096695, 15994.060547], [146.108932, 37524.480469], [147.080093, 63845.984375], [147.116592, 1704637.875], [149.095963, 163199.0625], [149.132248, 304190.875], [151.076035, 14057.243164], [151.112152, 52322.230469], [152.061264, 11850.768555], [153.069748, 17260.806641], [153.090912, 108733.867188], [155.05954, 74915.304688], [155.085388, 184302.9375], [155.106415, 21461.033203], [156.080841, 9242.216797], [156.093338, 109014.554688], [157.100983, 1374574.375], [158.108749, 98695.75], [159.080093, 28780.849609], [159.087692, 6751.805664], [159.091232, 11377.301758], [159.094742, 22057.603516], [159.116623, 2291934.75], [160.075684, 124632.203125], [160.123611, 44855.6875], [161.079102, 31947.021484], [161.09726, 139428.921875], [161.107132, 4145418.5], [161.131683, 872070.75], [161.141907, 26111.330078], [163.075821, 11493.325195], [163.111328, 148762.09375], [163.147888, 116072.796875], [165.069504, 18394.484375], [165.090897, 35015.589844], [165.126862, 55246.945312], [167.085114, 30587.396484], [167.106674, 124114.054688], [168.093506, 26301.642578], [169.100983, 467175.4375], [170.108475, 105579.625], [171.079254, 14293.365234], [171.116547, 1013117.5625], [172.124649, 91692.4375], [173.096985, 69085.351562], [173.132294, 866136.5625], [174.140274, 12149.662109], [175.111847, 149438.96875], [175.147949, 282586.59375], [177.090546, 38710.300781], [177.127029, 112869.15625], [177.163406, 14595.3125], [179.085236, 31358.25], [179.106491, 55907.96875], [181.101196, 103176.851562], [181.12207, 159446.0], [182.109726, 35679.371094], [183.116592, 685320.0625], [183.1409, 12124.583984], [184.124603, 91289.304688], [185.096878, 107149.125], [185.132263, 1271442.125], [186.140396, 97656.359375], [187.111908, 112817.125], [187.147858, 587496.125], [189.126892, 75504.140625], [189.146011, 10529.855469], [189.163406, 108865.585938], [191.106033, 103892.4375], [191.143173, 38255.898438], [193.103653, 17894.294922], [193.122162, 167468.453125], [194.108383, 40719.085938], [195.116837, 133651.484375], [195.137863, 141551.78125], [196.124466, 129464.703125], [197.132278, 464446.09375], [198.140152, 71564.164062], [199.112106, 57782.027344], [199.147858, 1564331.375], [200.155457, 40999.851562], [201.126083, 39903.117188], [201.144196, 12130.691406], [201.163666, 337762.28125], [203.106049, 10422.321289], [203.142334, 54194.414062], [203.178787, 18774.708984], [205.104355, 11587.345703], [205.121689, 72890.640625], [207.11795, 24289.728516], [207.137558, 147847.953125], [208.124786, 12931.594727], [209.132446, 491131.84375], [209.152466, 36354.328125], [210.139664, 59358.394531], [211.147781, 643783.125], [212.155762, 66965.53125], [213.128326, 44963.417969], [213.163422, 1291721.25], [214.171036, 31678.851562], [215.144058, 55781.191406], [215.179092, 265846.09375], [217.122803, 13423.458008], [217.159424, 45830.292969], [219.138733, 41555.769531], [219.175522, 9206.357422], [221.131943, 23696.337891], [221.153381, 119408.117188], [222.139679, 16817.650391], [223.147995, 161844.40625], [223.168823, 12577.777344], [225.129745, 12736.125977], [225.163361, 462227.34375], [225.185806, 18386.941406], [226.171585, 17002.498047], [227.143417, 468199.0625], [227.178726, 670333.0], [227.202332, 13411.168945], [228.188141, 16204.260742], [229.158768, 140146.390625], [229.193832, 65009.417969], [231.137436, 28399.703125], [231.173843, 21306.441406], [233.153259, 74375.585938], [235.147446, 54005.753906], [235.169296, 71750.90625], [237.163605, 229129.390625], [237.186447, 16377.898438], [239.17897, 978823.9375], [241.158173, 104998.695312], [241.194672, 234614.703125], [243.139572, 13545.982422], [243.173706, 70017.070312], [245.153183, 627154.5], [245.190674, 13928.706055], [247.169052, 408617.65625], [249.162338, 37885.722656], [249.184525, 50231.539062], [251.178299, 65810.914062], [252.187515, 91354.929688], [253.158905, 30338.962891], [253.19426, 79270.523438], [254.20253, 510265.84375], [255.17421, 82140.414062], [255.210434, 200180.96875], [259.140381, 11068.647461], [259.168732, 372966.9375], [261.161835, 7637.31543], [261.18457, 303951.75], [263.178986, 32801.289062], [265.194183, 19864.789062], [267.174988, 22458.634766], [267.21048, 29322.183594], [269.190125, 22894.742188], [271.168701, 25881.765625], [273.184326, 273233.0], [275.200653, 42868.859375], [277.193939, 30472.367188], [279.209442, 20841.619141], [281.190155, 21961.976562], [285.183319, 49721.242188], [286.192963, 16077.563477], [287.199799, 82746.375], [289.21814, 11235.393555], [291.209442, 23497.861328], [293.224213, 45059.363281], [295.205414, 25129.277344], [295.241913, 38542.863281], [297.184448, 15843.616211], [299.199921, 77806.65625], [301.217377, 20402.941406], [309.220551, 16305.326172], [309.257355, 49185.882812], [311.201477, 44991.699219], [313.216095, 35611.289062], [317.225861, 25391.888672], [319.24118, 251866.734375], [325.217224, 21238.607422], [327.231079, 71035.632812], [327.264496, 12806.286133], [335.236481, 25086.5], [337.251648, 251609.21875], [340.238129, 15288.916016], [353.246765, 449989.21875], [353.291321, 17734.677734], [355.171509, 28515.759766], [355.26239, 3980827.0], [355.332581, 16890.736328], [355.35379, 28100.496094], [355.379669, 13175.65332], [356.266602, 10156.78418], [366.279114, 10002.601562], [371.257446, 36375.300781], [373.271881, 71293.898438], [384.288788, 358672.25], [402.299744, 989569.6875], [404.315857, 15529.955078], [408.309631, 16805.636719], [420.310028, 1660717.5], [421.312256, 8279.092773], [515.362061, 9865.726562], [533.373413, 19724.568359], [534.357666, 17319.580078], [551.205078, 44066.050781], [551.383484, 8432267.0], [551.45105, 115683.390625], [551.51886, 65580.84375], [551.558167, 52769.617188], [552.38385, 22065.007812]], "ms2_explained_intensity": 0.8991}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "528.369000", "EXACTMASS": "527.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341889", "EXTRACTSCAN": "222", "SCANS": "222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "222", "FORMULA": "C32H49NO5", "INCHIAUX": "AXZNHVHGGMTCTO-FNRGVTBASA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-05di-1921020000-b08efb0afdf0b6f4b4b3"}, "peaks": [[50.907742, 35845.261719], [55.054989, 117593.28125], [58.480202, 43031.667969], [58.704189, 74877.054688], [58.707371, 761899.25], [65.03952, 49624.46875], [67.054817, 205288.671875], [69.070427, 153680.78125], [77.894348, 45255.441406], [79.054863, 336375.09375], [81.07048, 707225.0625], [83.049431, 54819.550781], [83.085876, 184810.234375], [85.065277, 143861.53125], [90.037857, 296399.5], [91.04113, 69896.609375], [91.054764, 504848.40625], [92.033569, 270360.6875], [92.551826, 338785.09375], [93.070351, 801692.4375], [95.085968, 723384.5625], [96.678123, 49243.582031], [99.044327, 163755.3125], [101.060059, 307484.9375], [103.054443, 170383.359375], [105.07016, 1110784.875], [107.085823, 1061380.875], [107.423798, 61082.667969], [109.065117, 132232.3125], [109.101387, 525922.875], [117.070107, 294786.53125], [118.032051, 139093.71875], [119.085587, 1291747.75], [120.027977, 88562.296875], [121.064857, 11586407.0], [121.101212, 571922.5625], [123.080482, 206570.953125], [123.116997, 148613.078125], [129.069824, 147213.359375], [131.085541, 814652.75], [132.08902, 93016.0625], [133.101028, 1181819.625], [135.079819, 65907.195312], [135.116653, 492231.59375], [136.042374, 678847.25], [137.045944, 166470.609375], [137.096191, 117108.632812], [138.038284, 722354.125], [138.047668, 90508.148438], [138.091125, 5638154.0], [141.070114, 60298.28125], [141.090485, 116487.226562], [142.076584, 59727.691406], [143.085587, 576888.9375], [144.092331, 78551.398438], [145.089417, 78963.109375], [145.100998, 2110288.0], [147.116592, 1349695.5], [148.12001, 96162.640625], [149.095886, 136896.5625], [149.132523, 221741.1875], [153.090607, 60986.507812], [155.08522, 119103.445312], [156.092514, 72093.96875], [157.101105, 1043659.75], [158.108871, 73818.039062], [159.116638, 1783118.5], [161.0952, 54421.5625], [161.132339, 855834.5625], [163.111542, 167004.0], [163.148178, 121188.617188], [166.420212, 50663.835938], [167.106583, 110621.640625], [169.100769, 363010.78125], [170.108765, 115293.414062], [171.116623, 771714.375], [172.123734, 104264.992188], [173.132324, 728250.3125], [175.111435, 85182.398438], [175.147766, 267611.5], [177.090302, 52156.816406], [177.127975, 113113.476562], [179.107635, 60820.390625], [181.101059, 93734.703125], [181.122208, 161224.703125], [183.116516, 570613.8125], [185.095551, 84260.734375], [185.132172, 1133859.0], [186.138596, 94771.867188], [187.111893, 136839.25], [187.147858, 517619.15625], [189.127258, 66603.609375], [189.163452, 98526.296875], [191.105789, 96094.195312], [193.122894, 144949.578125], [195.117508, 103847.03125], [195.137558, 79177.953125], [196.124008, 116978.507812], [197.132004, 254468.171875], [199.147873, 1704953.125], [200.150436, 63703.632812], [201.163559, 376732.46875], [205.122223, 115981.804688], [207.137909, 64630.839844], [209.132095, 451202.5], [210.138062, 79172.617188], [211.147827, 658787.5], [212.155807, 73461.476562], [213.163452, 1309707.375], [214.168259, 72601.71875], [215.180099, 272341.84375], [217.15918, 62704.554688], [221.153961, 158462.59375], [223.148224, 144814.5], [225.163437, 479417.71875], [227.142944, 614408.25], [227.178726, 794706.125], [229.158356, 193704.84375], [229.195099, 61920.492188], [233.153992, 81506.15625], [235.169098, 115943.945312], [237.163513, 292215.96875], [239.178879, 1260283.375], [240.183289, 74017.320312], [241.159012, 101744.664062], [241.193787, 297477.65625], [243.174454, 133460.0], [245.152985, 782411.6875], [247.168747, 579539.125], [249.185425, 51686.484375], [253.19429, 80273.289062], [254.202133, 599462.6875], [255.172791, 103229.242188], [255.209915, 302224.75], [259.168579, 532927.6875], [261.185028, 447520.375], [273.184296, 410371.875], [287.199219, 93439.820312], [299.201324, 95634.625], [309.256805, 84700.492188], [319.241669, 341402.53125], [337.251709, 431130.0625], [355.262512, 6731867.5], [356.265961, 348349.53125], [357.268341, 807417.8125], [443.561798, 55339.390625], [445.434723, 62723.742188], [445.492035, 65522.949219], [466.274719, 52440.730469], [528.368774, 13549161.0], [529.370239, 72540.828125]], "ms2_explained_intensity": 0.7911}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "528.367000", "EXACTMASS": "527.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341890", "EXTRACTSCAN": "223", "SCANS": "223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "223", "FORMULA": "C32H49NO5", "INCHIAUX": "AXZNHVHGGMTCTO-FNRGVTBASA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00b9-1910040000-d6ca33fdf8af47071c84"}, "peaks": [[50.412891, 13827.273438], [51.02393, 15827.274414], [54.705231, 18036.761719], [55.054939, 78915.164062], [56.706059, 25606.619141], [58.702572, 22161.546875], [58.70417, 88764.09375], [58.707432, 737769.3125], [63.909519, 15599.0], [65.03952, 20554.222656], [67.055023, 120514.726562], [69.070427, 71465.226562], [77.039261, 33278.222656], [79.05481, 160940.109375], [79.755096, 16617.550781], [81.070473, 358563.96875], [83.049767, 25874.396484], [83.08606, 109776.5], [85.065353, 58668.386719], [90.03756, 74647.460938], [91.054771, 329065.34375], [92.033546, 61984.332031], [92.547882, 41226.578125], [92.554268, 87658.390625], [93.070374, 506177.5], [95.049667, 50026.527344], [95.080307, 32256.660156], [95.085983, 441666.0625], [97.065559, 21167.318359], [97.101952, 21887.162109], [99.04438, 80847.765625], [101.060211, 122241.414062], [103.054649, 125869.84375], [105.070251, 598755.0], [107.085854, 566390.25], [109.065109, 45997.082031], [109.101509, 305531.5], [117.070236, 124848.859375], [118.032127, 17343.925781], [119.085716, 616431.5625], [119.15168, 19142.349609], [120.028023, 27738.894531], [121.064941, 10751570.0], [121.082764, 71918.765625], [121.101051, 325294.34375], [123.080704, 79166.179688], [123.117317, 39708.273438], [127.075752, 35516.789062], [128.062561, 25459.029297], [129.069931, 87928.414062], [130.078125, 28532.275391], [131.075867, 24130.785156], [131.085648, 414741.03125], [133.101242, 534144.8125], [133.352798, 20433.552734], [135.080505, 44883.738281], [135.11676, 253198.09375], [136.042282, 225982.109375], [136.07576, 50100.046875], [137.045609, 58347.71875], [137.0961, 27951.267578], [138.038361, 173944.640625], [138.091248, 2969040.25], [139.075287, 19515.113281], [141.091476, 29764.070312], [142.078003, 21044.84375], [143.085403, 352418.96875], [144.093567, 69841.734375], [145.089447, 42581.621094], [145.101105, 1113682.375], [145.1129, 40067.382812], [145.124954, 21278.978516], [147.080139, 30151.740234], [147.116684, 744840.0625], [149.096176, 79385.0625], [149.13266, 117608.78125], [153.091446, 34130.460938], [155.085892, 58853.25], [156.093277, 39372.480469], [157.101135, 487555.96875], [158.108612, 19123.523438], [159.116791, 961740.5], [161.095764, 22921.826172], [161.120392, 38258.96875], [161.132553, 413134.96875], [163.111572, 62399.25], [163.147919, 70698.867188], [165.127457, 31697.728516], [167.106628, 49614.492188], [169.100967, 213455.484375], [170.108444, 27644.988281], [171.116577, 450921.8125], [172.125046, 43522.632812], [173.096542, 40395.855469], [173.132431, 381274.3125], [175.111572, 62134.992188], [175.148331, 117025.523438], [176.107132, 26261.203125], [177.12793, 55448.816406], [181.101044, 37536.667969], [181.121948, 64213.117188], [183.116531, 270788.0], [184.125504, 35541.460938], [185.096542, 59342.222656], [185.132355, 562391.0625], [186.13945, 38754.988281], [187.112411, 35333.378906], [187.147888, 243602.90625], [189.127563, 48975.507812], [189.164261, 53435.835938], [191.106842, 38081.4375], [191.143234, 22486.167969], [193.123047, 60459.886719], [195.11731, 59579.914062], [195.137177, 44824.9375], [196.123596, 44959.371094], [197.132599, 197533.921875], [198.141357, 48219.484375], [199.112503, 26986.939453], [199.147995, 760524.25], [200.154877, 36519.382812], [201.163971, 138255.359375], [203.143173, 28791.746094], [205.123306, 35692.140625], [207.137543, 49472.902344], [209.132629, 188049.625], [209.152054, 32849.402344], [211.147949, 290191.5625], [212.155838, 52683.292969], [212.880371, 20975.771484], [213.129318, 30230.757812], [213.163406, 583734.5], [214.170334, 32687.140625], [215.143646, 20192.121094], [215.179459, 99860.0625], [221.133698, 25765.560547], [221.153992, 40551.121094], [223.1483, 60632.253906], [225.163284, 155887.5], [227.143311, 240081.421875], [227.178787, 388282.46875], [229.159042, 54993.257812], [229.19397, 23278.828125], [233.153061, 28578.871094], [237.164444, 75096.960938], [239.179184, 699069.6875], [241.159164, 45650.089844], [241.193741, 86593.015625], [243.175446, 41375.328125], [245.153259, 290355.59375], [247.169678, 152596.375], [249.185623, 27582.072266], [253.195023, 32937.261719], [254.202484, 377709.3125], [255.174042, 35981.84375], [255.210144, 114560.34375], [259.168549, 112172.867188], [261.184723, 104160.84375], [263.180115, 38855.140625], [273.184601, 132267.21875], [277.197723, 22425.921875], [286.19101, 18835.480469], [287.198883, 39824.3125], [299.20105, 36119.054688], [313.215546, 53828.835938], [319.241974, 107439.21875], [337.252014, 102007.976562], [355.262695, 1650107.75], [356.264618, 32014.59375], [357.270081, 102143.367188], [372.289764, 28437.458984], [373.272614, 22390.662109], [390.296967, 25837.005859], [408.30899, 93717.40625], [492.28421, 20349.634766], [492.353058, 216475.4375], [500.613708, 18619.878906], [510.361511, 398398.09375], [528.158752, 32223.904297], [528.36853, 13457025.0], [541.267822, 21943.990234]], "ms2_explained_intensity": 0.704}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "528.331000", "EXACTMASS": "527.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341891", "EXTRACTSCAN": "224", "SCANS": "224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "224", "FORMULA": "C31H45NO6", "INCHIAUX": "HBBRISHTVFESGE-KGNFGCGWSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0f79-1911000000-c04fd7520fc3bfec3b25"}, "peaks": [[55.05489, 119314.078125], [56.70195, 40780.777344], [56.729649, 34407.042969], [57.765171, 40264.910156], [58.703049, 78380.382812], [58.792759, 32565.244141], [67.054947, 329785.0625], [69.070389, 76116.273438], [78.037323, 36354.675781], [79.054947, 217942.828125], [80.05011, 53361.375], [80.065773, 36762.929688], [81.066139, 56194.179688], [81.070503, 752299.3125], [83.049492, 35159.421875], [83.086014, 287298.09375], [85.065331, 84038.757812], [91.054741, 170467.921875], [92.552048, 238983.765625], [93.070503, 587375.1875], [95.085999, 834249.3125], [97.101593, 80815.15625], [98.330009, 33882.003906], [99.044357, 142928.609375], [101.059937, 143145.0], [105.07019, 554977.875], [107.085777, 947131.9375], [108.044579, 184621.65625], [109.064651, 72736.960938], [109.094292, 73506.539062], [109.101448, 1026667.25], [117.069527, 65689.414062], [119.077667, 72894.734375], [119.085663, 922969.0], [121.093224, 64536.1875], [121.101303, 895707.4375], [123.080994, 49440.71875], [123.117073, 182160.328125], [126.054817, 43198.980469], [127.075279, 65546.390625], [131.085648, 258417.125], [132.318542, 34311.472656], [133.10112, 909107.125], [135.080383, 83561.992188], [135.116776, 1030643.375], [136.0392, 10245068.0], [136.232742, 39157.308594], [137.09523, 45803.941406], [137.132706, 50026.296875], [143.08551, 108253.625], [145.100952, 472195.90625], [147.080673, 86977.101562], [147.116684, 1321712.25], [147.185715, 46039.386719], [149.09613, 125500.4375], [149.132248, 873662.0], [153.091064, 103668.96875], [154.049683, 9354915.0], [157.101074, 151288.359375], [159.116653, 489778.9375], [160.124619, 41849.574219], [161.132187, 955665.625], [163.112152, 77865.179688], [163.147812, 520002.21875], [165.090958, 60188.730469], [165.317993, 36285.355469], [167.106415, 136784.46875], [169.101105, 143539.359375], [171.117172, 119424.929688], [173.095657, 37885.726562], [173.132446, 323314.3125], [175.111649, 140449.3125], [175.147949, 527204.5], [177.127136, 153564.5625], [177.163132, 93273.117188], [179.105774, 93001.570312], [181.122269, 167486.46875], [182.013535, 40539.894531], [183.116837, 152715.390625], [185.131622, 206351.859375], [187.111588, 45764.554688], [187.147766, 387526.03125], [189.12619, 47698.160156], [189.163177, 258408.875], [193.122147, 351123.4375], [195.137939, 323088.25], [196.124481, 107674.054688], [196.917023, 45188.085938], [197.131927, 85128.710938], [199.148163, 113511.953125], [201.16362, 482628.71875], [203.14299, 136245.171875], [203.180389, 225581.46875], [205.122025, 43818.382812], [205.158646, 59491.878906], [207.137497, 240708.46875], [209.134262, 45335.777344], [209.153671, 116604.703125], [210.142593, 49675.433594], [211.147598, 480715.03125], [213.163727, 54666.867188], [215.14505, 59721.847656], [215.179276, 672080.125], [217.157745, 40840.984375], [217.19516, 163889.5625], [221.153336, 470567.15625], [223.169586, 63259.695312], [225.162979, 191085.109375], [227.179092, 45942.320312], [229.15863, 243642.875], [229.194504, 277348.875], [233.153595, 100555.023438], [235.168915, 307509.21875], [239.178925, 88141.40625], [243.174957, 106431.71875], [243.210587, 160868.0], [247.168869, 719415.9375], [249.185455, 104774.414062], [257.189545, 82147.40625], [257.225769, 73094.554688], [261.184814, 509922.3125], [273.185638, 54397.8125], [275.200378, 405047.15625], [289.215332, 72671.6875], [297.256683, 40480.792969], [298.843048, 50120.785156], [311.272461, 269219.4375], [321.256348, 266720.0], [339.268036, 425780.4375], [357.278107, 3612655.0], [424.820251, 38449.125], [492.312592, 93488.828125], [510.321075, 923162.3125], [528.331604, 1567545.125], [528.411926, 74381.90625]], "ms2_explained_intensity": 0.9413}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "528.331000", "EXACTMASS": "527.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341892", "EXTRACTSCAN": "225", "SCANS": "225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "225", "FORMULA": "C31H45NO6", "INCHIAUX": "HBBRISHTVFESGE-KGNFGCGWSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0f79-1910000000-6614dddd5cb9f77fae9f"}, "peaks": [[53.039478, 7202.797363], [53.885448, 3916.498291], [55.055031, 33066.039062], [58.703331, 4111.035156], [63.02412, 3755.469727], [67.054947, 96511.210938], [69.070686, 28613.65625], [71.04969, 6200.09375], [71.130653, 3750.237793], [79.054817, 64987.441406], [80.050102, 32482.263672], [81.070473, 222796.515625], [81.074364, 4123.703613], [81.07534, 6914.418945], [83.04953, 11612.003906], [83.08609, 76009.578125], [85.065369, 35949.238281], [91.054649, 62551.878906], [92.550179, 20087.833984], [93.064484, 9228.551758], [93.070351, 174581.078125], [93.074799, 2643.925293], [95.049477, 6994.251953], [95.085968, 282185.75], [95.092293, 8351.900391], [97.065063, 9718.208008], [97.101723, 13305.847656], [99.044548, 25648.972656], [99.080254, 5052.250488], [101.06002, 46086.484375], [103.054161, 4389.345215], [105.063057, 8986.770508], [105.070213, 209437.6875], [107.078209, 4434.069824], [107.085777, 260803.640625], [108.044647, 88713.671875], [109.065086, 22597.070312], [109.101479, 279603.25], [110.873627, 3837.818848], [111.080902, 6365.158691], [111.117249, 6771.717285], [117.070107, 14926.499023], [119.08567, 295939.65625], [119.094437, 10024.550781], [121.010971, 6320.803223], [121.064484, 9951.285156], [121.10128, 239938.984375], [121.110313, 6993.577148], [123.031448, 11520.538086], [123.080429, 29438.314453], [123.116867, 51685.300781], [124.075233, 4913.888672], [126.054817, 21655.591797], [127.075363, 25074.248047], [129.070175, 10876.604492], [131.085556, 74744.390625], [133.101135, 276883.625], [135.081024, 20637.431641], [135.106216, 8677.994141], [135.116714, 254006.078125], [135.127396, 5540.500488], [136.017548, 27897.597656], [136.021927, 16640.847656], [136.039185, 3894975.0], [136.060593, 27421.695312], [136.074081, 9913.618164], [137.042648, 4413.050781], [137.095947, 12396.145508], [137.13237, 19073.322266], [138.091034, 9315.62207], [139.075424, 9093.175781], [141.090866, 12232.591797], [142.077179, 5500.107422], [143.085541, 33317.449219], [144.092651, 5856.904297], [145.100998, 131161.03125], [146.108566, 6331.138672], [147.080002, 13522.685547], [147.116669, 372843.625], [149.09581, 29649.160156], [149.132401, 241971.75], [150.09169, 5459.600586], [151.111404, 7318.988281], [153.090332, 20561.212891], [154.023956, 13103.296875], [154.049683, 1958108.25], [154.069763, 8229.981445], [154.075912, 14884.086914], [155.085129, 13227.34375], [156.093384, 4894.691895], [157.100983, 39311.253906], [158.109467, 6198.587891], [159.116699, 137220.8125], [160.124695, 11478.010742], [161.096054, 17296.566406], [161.118484, 8657.638672], [161.132263, 265190.0625], [163.111908, 21027.042969], [163.147903, 139977.4375], [163.161743, 6237.898438], [165.090759, 12293.036133], [165.12709, 7814.171387], [167.106171, 37398.675781], [169.100967, 53186.605469], [170.109024, 6752.438965], [171.11676, 38112.097656], [173.095566, 12353.140625], [173.132217, 85824.5625], [175.11171, 37590.242188], [175.147751, 144612.0625], [177.091034, 5167.239258], [177.127228, 39120.3125], [177.163483, 36674.949219], [179.106369, 23557.876953], [181.100388, 7100.584473], [181.121964, 39647.476562], [182.108536, 5355.281738], [183.116562, 48886.53125], [185.132156, 55763.46875], [187.111816, 13380.614258], [187.147827, 106479.242188], [189.127823, 22239.429688], [189.163452, 73708.40625], [191.10675, 10145.033203], [191.142273, 7075.983398], [191.178848, 4798.969727], [193.121994, 89286.234375], [195.137695, 73584.320312], [196.125092, 22331.205078], [197.132095, 31520.353516], [199.147919, 42432.269531], [201.12738, 6310.266602], [201.163544, 180691.15625], [203.143204, 39318.09375], [203.179382, 51662.773438], [205.122574, 8373.630859], [205.1586, 14301.759766], [207.137863, 59663.632812], [209.132446, 8810.49707], [209.153595, 20763.953125], [210.140656, 14422.705078], [211.147827, 117182.539062], [213.163513, 16998.132812], [215.143265, 16524.228516], [215.179138, 207951.875], [217.158585, 22256.787109], [217.194702, 48956.148438], [219.137039, 7655.205078], [221.153152, 95485.5625], [223.16832, 23344.746094], [225.16333, 72304.648438], [227.179077, 11425.176758], [229.158417, 68207.984375], [229.194565, 58839.878906], [231.173798, 11633.713867], [231.209839, 5886.753418], [233.153549, 30507.216797], [235.168503, 58282.964844], [239.179245, 25797.328125], [241.194443, 7198.803711], [243.174164, 39309.75], [243.209915, 36203.339844], [245.15271, 4581.443359], [247.168945, 171696.8125], [249.184723, 35095.804688], [251.17897, 5862.442383], [253.193146, 7879.905762], [255.209747, 8948.963867], [256.958344, 4695.191406], [257.190308, 11477.90918], [257.225983, 23181.724609], [261.184418, 200550.265625], [263.200378, 8704.535156], [265.195648, 13340.609375], [273.184326, 5136.436523], [275.199982, 93287.210938], [279.209229, 4663.717285], [289.216309, 13557.297852], [297.22171, 7300.094238], [301.216125, 15226.019531], [311.23941, 3700.820068], [311.272705, 103949.585938], [315.229095, 5816.48877], [321.257477, 98828.132812], [335.609741, 4181.85791], [339.267395, 113854.4375], [357.278168, 828944.75], [409.735565, 4729.187012], [506.973694, 4597.474609], [510.320831, 14039.293945], [528.328979, 62672.160156]], "ms2_explained_intensity": 0.973}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.337000", "EXACTMASS": "448.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C26H44N2O4/c1-15(5-8-23(31)32)19-6-7-20-24-21(10-12-26(19,20)4)25(3)11-9-18(28-27-16(2)29)13-17(25)14-22(24)30/h15,17-22,24,28,30H,5-14H2,1-4H3,(H,27,29)(H,31,32)/t15-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341893", "EXTRACTSCAN": "226", "SCANS": "226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "226", "FORMULA": "C26H44N2O4", "INCHIAUX": "FPSSVNIWTFSMCW-INAXEKAFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-057i-5932200000-352c602ff2dc537e6048"}, "peaks": [[50.058262, 483900.78125], [55.055069, 1952657.75], [55.471218, 634821.125], [57.045429, 1320495.625], [58.029541, 779348.75], [58.20636, 539268.4375], [59.622551, 545949.0625], [63.041401, 601724.6875], [64.982697, 496528.28125], [67.055023, 5588207.0], [69.070663, 1476520.875], [75.055977, 100635016.0], [79.054863, 4566504.0], [81.066048, 1197072.125], [81.070503, 13104921.0], [83.049812, 985225.3125], [83.086159, 3684056.5], [85.065422, 2491553.5], [91.054466, 3567961.0], [92.547981, 1612745.125], [92.554253, 2440478.5], [93.070328, 12378428.0], [95.085953, 17931504.0], [99.044601, 2086715.625], [101.060349, 2165956.25], [105.070084, 10906815.0], [107.085823, 20191696.0], [107.09317, 788277.625], [109.065002, 1535206.625], [109.101433, 15856425.0], [117.070328, 1391452.875], [119.085716, 14772324.0], [121.101219, 19020506.0], [123.080902, 1981267.375], [123.117073, 3308271.25], [125.095596, 810459.4375], [127.076027, 1999703.75], [131.085342, 4324980.5], [133.101151, 17369130.0], [135.080658, 1342609.375], [135.116669, 17776952.0], [137.095886, 1152687.25], [137.133011, 710016.875], [143.085648, 2215907.5], [145.101105, 8524733.0], [145.82077, 655576.0], [147.080978, 992300.8125], [147.116669, 20477540.0], [149.096268, 2582065.75], [149.13237, 16661775.0], [153.091599, 1820357.0], [155.086105, 1222338.0], [157.101822, 2672351.75], [159.116562, 10533850.0], [161.096237, 1329156.125], [161.132263, 16637819.0], [161.144897, 1174010.125], [163.112473, 1753264.75], [163.147842, 8177709.0], [165.091934, 868338.9375], [167.106781, 2490483.25], [169.101471, 2897533.25], [169.926346, 606640.5625], [171.117584, 2319829.75], [173.132584, 5327656.0], [175.112579, 1777763.875], [175.147873, 9023104.0], [177.128006, 3194341.75], [177.164185, 3475289.5], [179.10733, 823624.8125], [181.108658, 614497.5625], [181.121567, 3090760.0], [183.11673, 3086476.5], [185.132431, 4584482.0], [187.111496, 992861.4375], [187.148087, 8585938.0], [189.127899, 1676352.125], [189.163116, 3160198.5], [191.143173, 1531567.0], [193.122726, 3600425.0], [194.429153, 672909.6875], [195.137589, 5282022.5], [196.124451, 671798.375], [199.148376, 3024551.0], [201.163681, 7111890.5], [203.143555, 2337460.0], [203.179062, 3280345.25], [205.159561, 958241.5625], [207.138626, 2757146.75], [209.135391, 682894.5625], [209.154419, 1958690.75], [211.147781, 9541816.0], [213.164566, 2518031.0], [215.143906, 1631728.375], [215.179214, 11507203.0], [217.160538, 871719.6875], [217.196121, 2851009.25], [221.153473, 9280397.0], [225.163132, 4186863.75], [227.179489, 1618883.0], [229.158844, 5892927.5], [229.194534, 4587765.0], [231.174973, 1508129.125], [233.153549, 1473751.5], [235.167725, 3615197.5], [239.180542, 2188085.5], [243.174774, 1736195.625], [243.211624, 3653162.75], [247.168625, 11376194.0], [249.184906, 3862066.0], [257.191742, 939213.625], [257.226746, 701024.1875], [261.184387, 7365158.5], [263.201324, 2237249.25], [265.194336, 1335040.625], [275.200592, 6064968.0], [279.210724, 987692.5], [297.219818, 824516.625], [301.216736, 1609714.625], [321.25708, 12194050.0], [339.2677, 13593804.0], [339.305084, 835849.8125], [357.237976, 633848.3125], [357.278198, 48260496.0], [371.303589, 3752738.0], [372.289886, 1243878.75], [395.3078, 2086114.375], [413.315765, 18922360.0], [431.326294, 55979460.0]], "ms2_explained_intensity": 0.9678}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "466.363000", "EXACTMASS": "448.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C26H44N2O4/c1-15(5-8-23(31)32)19-6-7-20-24-21(10-12-26(19,20)4)25(3)11-9-18(28-27-16(2)29)13-17(25)14-22(24)30/h15,17-22,24,28,30H,5-14H2,1-4H3,(H,27,29)(H,31,32)/t15-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341894", "EXTRACTSCAN": "227", "SCANS": "227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "227", "FORMULA": "C26H44N2O4", "INCHIAUX": "FPSSVNIWTFSMCW-INAXEKAFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N]", "SPLASH": "splash10-001i-4933700000-c8c02a5abcd0265e7496"}, "peaks": [[55.055119, 10126.40918], [55.926651, 2796.288818], [57.04557, 7219.194824], [58.029629, 4064.950928], [67.05497, 19865.390625], [69.070793, 4593.140137], [75.055977, 412842.4375], [79.054939, 15516.875977], [79.424393, 3218.467285], [81.07048, 53247.875], [83.08625, 21592.693359], [85.065353, 4907.157227], [91.054893, 12312.255859], [92.552017, 23223.902344], [93.070396, 50869.78125], [95.085938, 71475.632812], [96.657516, 3624.119141], [97.101997, 5106.269043], [99.044456, 11431.605469], [101.060272, 11662.856445], [105.070198, 50088.355469], [107.0858, 80604.289062], [109.06517, 7189.556641], [109.101433, 75352.46875], [112.112007, 3186.878418], [117.069908, 3036.786377], [119.085678, 69681.0625], [121.101257, 75756.0], [123.080627, 11207.043945], [123.116997, 17807.759766], [127.075233, 7224.098633], [131.085068, 27239.363281], [133.101074, 77107.78125], [135.080704, 7643.34375], [135.116684, 76854.625], [137.095932, 6822.838379], [141.091003, 5210.472656], [143.085815, 10557.557617], [145.101013, 36409.011719], [147.116684, 88862.15625], [149.096054, 14296.579102], [149.132202, 62512.503906], [153.09111, 9540.287109], [155.084915, 3665.744873], [157.101547, 10651.207031], [159.116745, 35333.980469], [161.132294, 77979.835938], [163.112, 5811.01416], [163.147736, 33434.5], [165.091217, 4138.389648], [167.106415, 13657.667969], [169.101349, 12850.299805], [171.116791, 9780.020508], [173.132217, 29445.708984], [175.111893, 12936.34082], [175.14769, 44973.015625], [177.127151, 15867.561523], [177.163452, 7878.646484], [179.106339, 3939.239014], [181.122711, 10553.628906], [183.116959, 13701.862305], [185.118729, 4068.555664], [185.131912, 21308.835938], [187.148178, 29353.914062], [188.285172, 3493.32666], [189.127396, 5108.487305], [189.163177, 17509.755859], [191.142731, 5939.871582], [193.122055, 14522.006836], [195.137924, 22613.365234], [196.12471, 4909.984863], [197.132416, 9315.585938], [199.148193, 12949.737305], [201.163681, 34633.015625], [203.14328, 12525.624023], [203.178848, 16275.992188], [207.138474, 11369.892578], [209.15242, 6739.357422], [211.147903, 37231.664062], [213.073441, 3085.500488], [213.163559, 17744.447266], [215.144928, 4055.07959], [215.179062, 56643.683594], [217.157593, 4346.569824], [217.194992, 9775.982422], [219.174622, 3599.411377], [221.153152, 39868.097656], [222.113953, 3074.473633], [225.164413, 18139.324219], [227.179199, 7757.542969], [229.158844, 23260.597656], [229.194244, 21184.089844], [231.174805, 4715.621582], [233.154083, 4203.94873], [235.170319, 15433.859375], [239.17894, 13187.668945], [241.195938, 5296.094727], [243.174133, 9949.430664], [243.209885, 16470.767578], [247.169083, 52364.582031], [249.184601, 13392.220703], [257.191345, 5880.490234], [257.224609, 6452.016602], [261.184448, 34495.230469], [263.200867, 12160.56543], [275.200348, 32917.632812], [279.20993, 4396.605469], [289.21637, 6042.19873], [297.221436, 6915.471191], [301.217346, 7213.282715], [315.233459, 3998.728027], [321.257294, 63395.585938], [339.268188, 71392.765625], [350.522034, 3544.360352], [357.278229, 256838.65625], [371.305573, 17933.498047], [372.288788, 4109.990723], [390.121582, 3340.352295], [393.888733, 3609.879639], [395.305725, 18789.384766], [413.315826, 146577.109375], [431.326233, 922701.4375], [431.447388, 5422.17041], [448.325653, 4277.69873], [449.337006, 30788.541016]], "ms2_explained_intensity": 0.9775}, {"metadata": {"COMPOUND_NAME": "Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.342000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341895", "EXTRACTSCAN": "228", "SCANS": "228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "228", "FORMULA": "C30H45NO4", "INCHIAUX": "VIDHAIQJHYWPOZ-CISRAJJOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-03di-1921000000-9d5f04291eb77ea49d40"}, "peaks": [[53.815609, 517612.96875], [55.055038, 606143.625], [58.994961, 95958.265625], [65.039223, 588952.4375], [67.054993, 2681237.0], [69.070648, 955757.4375], [74.096916, 114049.078125], [77.039581, 137607.0], [79.054741, 1441828.875], [81.065536, 176395.484375], [81.07045, 6035126.0], [81.075432, 153691.078125], [82.065613, 116803.320312], [83.049728, 360293.1875], [83.086197, 1843356.0], [85.065376, 970981.8125], [91.054619, 1586057.125], [92.04995, 2695205.25], [92.55011, 743498.4375], [93.033882, 280986.78125], [93.070351, 4510356.0], [95.049568, 201400.265625], [95.085983, 7473244.0], [95.092262, 262713.8125], [97.065117, 230693.5625], [97.101547, 371282.5], [99.044472, 950949.5625], [101.060043, 1302687.125], [105.070213, 4906721.0], [107.085831, 6725754.5], [107.093292, 277314.96875], [109.064919, 481345.59375], [109.101448, 7956751.5], [110.040161, 180130.984375], [110.044609, 423339.15625], [110.060303, 80154824.0], [110.07238, 420954.4375], [110.075989, 522133.15625], [111.044327, 594222.375], [111.081078, 229019.796875], [111.11721, 149008.078125], [115.074982, 153837.515625], [117.07, 524182.125], [119.085663, 7795361.0], [119.094498, 236568.6875], [121.064598, 193040.0], [121.101257, 7171208.5], [123.080544, 562658.0], [123.116997, 1663485.75], [125.096001, 299544.40625], [127.075081, 613008.3125], [129.070435, 171813.984375], [131.08548, 2007497.75], [133.101135, 7259332.0], [135.071213, 154156.359375], [135.080307, 643580.0], [135.106064, 212605.3125], [135.116714, 7852787.0], [136.075729, 235668.65625], [137.095734, 419346.65625], [137.132187, 644305.4375], [139.075272, 329686.5], [141.090805, 279851.875], [142.076828, 154960.3125], [143.085434, 726527.75], [144.092941, 158411.921875], [145.101059, 4362124.0], [147.080368, 232586.015625], [147.116638, 10158966.0], [147.133942, 184561.671875], [149.096176, 775497.9375], [149.132324, 7033221.0], [151.111481, 273281.90625], [151.147568, 152851.09375], [153.090912, 986887.9375], [155.085205, 531271.0625], [157.101181, 1228458.875], [159.116653, 4187441.0], [160.124207, 153424.609375], [161.095673, 355444.84375], [161.120941, 188924.796875], [161.132217, 7429576.0], [163.112061, 740351.1875], [163.147812, 4359671.5], [165.090973, 423632.46875], [165.127472, 257519.390625], [167.106705, 1018723.25], [169.100845, 1677405.875], [171.116669, 953315.4375], [173.096024, 329830.65625], [173.132492, 2650234.0], [175.11174, 966519.1875], [175.147949, 3887527.75], [177.090103, 298190.28125], [177.127365, 951513.625], [177.163315, 872741.4375], [179.106766, 696636.25], [181.12207, 1354810.25], [183.116486, 1204039.75], [185.132446, 1454930.5], [187.112305, 386198.53125], [187.147888, 3085018.75], [189.127808, 745001.0625], [189.163528, 2097047.5], [191.106171, 369323.0625], [191.141937, 287908.8125], [191.178391, 146315.109375], [193.122299, 2845175.25], [195.137955, 1814265.875], [196.124512, 621125.5], [197.132309, 747022.625], [198.758118, 139562.46875], [199.14769, 1012505.8125], [201.127991, 188446.453125], [201.144714, 219103.9375], [201.163559, 4960697.0], [203.143311, 967289.375], [203.179245, 1489587.125], [205.123047, 132059.078125], [205.158264, 364659.78125], [207.137878, 2336850.25], [209.135284, 164783.015625], [209.15329, 674713.375], [210.139801, 467568.4375], [211.147919, 3635438.75], [213.16272, 749136.375], [215.142944, 502321.5625], [215.162933, 92524.859375], [215.179047, 6488531.0], [217.159088, 554877.0], [217.194366, 1589120.75], [219.13797, 343116.53125], [221.153091, 3689236.0], [223.169266, 878250.875], [225.163696, 2113253.5], [227.178802, 340676.09375], [229.158905, 1996412.625], [229.194275, 2014299.875], [231.173828, 215823.84375], [233.153778, 861256.6875], [235.169022, 2482843.5], [239.179047, 511462.40625], [241.194626, 345820.59375], [243.173767, 1467127.625], [243.210175, 1371548.125], [247.143204, 268318.03125], [247.168869, 5973529.5], [249.184189, 1370101.375], [251.179626, 246461.296875], [253.194138, 148947.78125], [255.210083, 290624.0625], [257.18927, 578362.875], [257.225922, 753805.125], [261.161926, 133384.4375], [261.184479, 6635713.5], [261.212494, 295332.5625], [263.200104, 320436.5625], [265.194763, 274554.21875], [273.185791, 179194.078125], [275.199982, 3085205.0], [283.206635, 180321.75], [287.20105, 321636.4375], [289.215179, 397650.84375], [295.240082, 195662.5], [297.221344, 185629.984375], [297.25592, 147599.5625], [301.215912, 399368.875], [311.237366, 111795.664062], [311.272583, 3518609.0], [315.229919, 203626.3125], [321.257263, 3140878.0], [339.267639, 4224895.5], [357.18692, 202681.5], [357.278168, 34447176.0], [415.902588, 144582.015625], [466.331543, 897185.3125], [484.341492, 9707443.0], [499.910736, 145532.3125]], "ms2_explained_intensity": 0.9488}, {"metadata": {"COMPOUND_NAME": "Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.342000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341896", "EXTRACTSCAN": "229", "SCANS": "229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "229", "FORMULA": "C30H45NO4", "INCHIAUX": "VIDHAIQJHYWPOZ-CISRAJJOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-03di-1921100000-0b142a49f1b1259acbd8"}, "peaks": [[51.81427, 610701.25], [53.414612, 238146.84375], [53.813419, 241212.953125], [53.815609, 998574.375], [55.055099, 950799.4375], [62.0606, 223232.875], [65.039421, 594552.6875], [67.052299, 223531.78125], [67.05497, 2265612.5], [69.070503, 985257.0], [79.054817, 1456628.375], [81.070457, 5804581.0], [83.049828, 322940.90625], [83.086166, 2146534.5], [85.065193, 1142704.875], [91.05471, 1243367.25], [92.049957, 2610411.25], [92.551361, 1248578.125], [93.070312, 5217218.5], [95.085953, 7851228.5], [97.101357, 520067.375], [99.044327, 1086541.5], [101.06012, 1186031.375], [105.070198, 4913152.0], [107.085777, 6916009.0], [107.7323, 301766.28125], [109.064949, 619875.75], [109.101486, 8041934.5], [110.060272, 82019928.0], [111.044243, 325901.46875], [117.070183, 348066.78125], [119.085602, 7591681.0], [121.10128, 7352028.0], [122.060097, 449083.28125], [123.080383, 640084.875], [123.116783, 1723385.0], [125.096817, 314357.46875], [127.075249, 964345.5], [131.085403, 1965675.5], [133.101028, 7963018.5], [135.079865, 565562.8125], [135.116669, 8915875.0], [137.096222, 477376.53125], [137.131866, 492944.75], [143.085205, 739572.3125], [145.101028, 3999589.5], [147.116577, 10755154.0], [149.09581, 1084636.125], [149.132324, 6659090.0], [153.090714, 800359.0], [155.085648, 790206.375], [157.101257, 986880.1875], [159.116669, 4302093.5], [159.129028, 375391.6875], [161.095398, 456473.53125], [161.132217, 7113120.0], [163.111694, 622519.6875], [163.147797, 4385120.0], [163.308945, 248748.140625], [165.091187, 503387.375], [167.106659, 1195574.0], [169.100464, 1380649.5], [169.330444, 264309.6875], [169.345474, 266266.46875], [171.116821, 1083144.375], [173.132126, 1972386.75], [175.111496, 1214415.0], [175.14798, 4579884.5], [177.089798, 297751.625], [177.127243, 1015364.625], [177.164078, 731581.75], [179.106369, 561438.5], [181.122284, 964789.8125], [183.116821, 965180.75], [185.132385, 1353331.875], [187.147858, 3354895.25], [189.127243, 715144.875], [189.16391, 1693996.625], [191.142532, 402359.4375], [193.122025, 2253039.25], [195.121323, 309569.28125], [195.137558, 2076408.125], [196.123611, 579712.5625], [197.13266, 814494.4375], [199.147858, 1314833.375], [201.16362, 4470514.0], [203.143127, 1019095.3125], [203.179474, 1360800.375], [207.137756, 2262800.25], [209.133774, 332986.46875], [209.153503, 729900.875], [211.147629, 3789341.0], [213.902039, 354538.96875], [215.17926, 5791204.0], [217.158737, 579685.1875], [217.194794, 1402689.125], [221.153168, 3361832.75], [223.168884, 584436.8125], [225.16333, 1587470.125], [227.179352, 525878.5], [229.159729, 1377723.75], [229.195023, 1802877.25], [231.175049, 328551.09375], [233.15358, 749756.8125], [235.16893, 1436697.375], [239.179932, 660101.6875], [243.174377, 669285.0], [243.2099, 1780683.875], [247.169159, 5108621.5], [249.185013, 1318981.375], [255.498596, 295498.0], [257.189606, 350763.65625], [257.226196, 837444.375], [261.184601, 4357792.0], [263.199463, 432935.9375], [265.195068, 415475.46875], [275.200531, 3793542.5], [289.216431, 545140.4375], [301.215485, 642727.5], [311.272247, 2405836.25], [321.256805, 2657825.5], [332.350067, 335665.75], [339.267426, 3343785.5], [357.277954, 29439856.0], [448.319794, 469385.46875], [466.330841, 13038732.0], [484.341217, 20807934.0]], "ms2_explained_intensity": 0.919}, {"metadata": {"COMPOUND_NAME": "amoxicillin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "740.393000", "EXACTMASS": "739.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C40H57N3O8S/c1-20(6-13-29(46)47)25-11-12-26-30-27(15-17-40(25,26)5)39(4)16-14-23(18-22(39)19-28(30)45)41-31(21-7-9-24(44)10-8-21)34(48)42-32-35(49)43-33(37(50)51)38(2,3)52-36(32)43/h7-10,20,22-23,25-28,30-33,36,41,44-45H,6,11-19H2,1-5H3,(H,42,48)(H,46,47)(H,50,51)/t20-,22+,23?,25-,26+,27+,28-,30+,31?,32-,33+,36-,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341897", "EXTRACTSCAN": "230", "SCANS": "230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "230", "FORMULA": "C40H57N3O8S", "INCHIAUX": "DSQYWPXGQQKANX-QLPWKJSPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring2][#C][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring2][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring2][Branch1][C][C][C@][Ring2][Ring2][N][Ring2][Ring2][=Branch2][C]", "SPLASH": "splash10-08mi-1925000000-e80ba8743bd168166164"}, "peaks": [[64.636887, 3117.568604], [67.054771, 7902.814453], [70.065659, 7187.924316], [72.535347, 3131.36084], [79.05481, 5092.699219], [80.162621, 3175.250488], [81.07032, 15446.111328], [86.006363, 11238.510742], [91.221443, 4088.536865], [92.551239, 24863.015625], [93.070297, 9729.957031], [95.08606, 21372.144531], [96.044853, 5665.833984], [105.070099, 12112.186523], [106.469803, 3398.304688], [107.049683, 4233.611816], [107.085747, 25411.949219], [109.101318, 19606.277344], [111.226479, 3655.122803], [113.593224, 3512.680908], [114.000992, 195147.328125], [114.037239, 7592.919434], [119.085373, 18676.978516], [121.101051, 17314.986328], [122.059776, 10281.510742], [123.116829, 4839.916504], [133.100906, 18435.857422], [134.05986, 14315.724609], [135.116623, 22797.089844], [137.005737, 9146.869141], [137.070648, 9687.625], [139.020706, 4851.35791], [145.101212, 8449.46875], [147.116714, 26742.662109], [149.132202, 16271.234375], [149.713104, 4508.579102], [153.09079, 3545.876953], [153.878052, 3837.099854], [159.116592, 10709.756836], [160.042328, 10461.102539], [161.131973, 18567.111328], [162.054382, 7603.623047], [163.020874, 5663.356445], [163.147339, 17004.134766], [165.065155, 21637.048828], [168.582916, 3406.410156], [169.100891, 5215.756836], [175.111511, 5579.582031], [175.147873, 16791.539062], [175.87825, 4077.237061], [177.126419, 7135.47168], [178.031952, 4596.902832], [180.047592, 14812.586914], [181.122482, 3700.574951], [185.132874, 4972.288086], [187.147583, 11068.989258], [189.163635, 9676.248047], [193.060059, 8304.399414], [193.122574, 6962.887695], [195.137955, 7785.680664], [201.163681, 10507.583984], [207.137985, 6003.439941], [208.042526, 28752.994141], [211.07103, 13263.756836], [211.146973, 8604.594727], [215.178696, 18995.203125], [221.153946, 6696.146484], [229.195267, 4704.292969], [234.022003, 8817.115234], [243.209961, 8508.568359], [247.168961, 12793.21875], [249.183929, 7311.155273], [261.18457, 10946.367188], [263.199402, 6423.395996], [275.084595, 4472.540039], [275.198761, 8422.631836], [305.095764, 4287.14502], [311.271027, 4345.672852], [321.091492, 6834.56543], [321.25647, 6864.942383], [339.266754, 11748.285156], [346.473236, 3556.857178], [349.083862, 23812.267578], [357.278015, 116281.460938], [374.30484, 176754.96875], [374.341492, 3554.664062], [390.208984, 4344.924805], [392.314972, 60383.289062], [410.326599, 13488.880859], [496.341217, 9912.763672], [740.398438, 18829.816406]], "ms2_explained_intensity": 0.9389}, {"metadata": {"COMPOUND_NAME": "Ampicillin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "724.398000", "EXACTMASS": "723.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C40H57N3O7S/c1-21(11-14-29(45)46)25-12-13-26-30-27(16-18-40(25,26)5)39(4)17-15-24(19-23(39)20-28(30)44)41-31(22-9-7-6-8-10-22)34(47)42-32-35(48)43-33(37(49)50)38(2,3)51-36(32)43/h6-10,21,23-28,30-33,36,41,44H,11-20H2,1-5H3,(H,42,47)(H,45,46)(H,49,50)/t21-,23+,24?,25-,26+,27+,28-,30+,31-,32-,33+,36-,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341898", "EXTRACTSCAN": "231", "SCANS": "231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "231", "FORMULA": "C40H57N3O7S", "INCHIAUX": "QCHURJPYSMHQQN-MVPUCXORSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C][C][C@][Ring2][Ring2][O][Ring2][Ring2][Branch2][C]", "SPLASH": "splash10-0ab9-1911000100-f40f66592816b194ace7"}, "peaks": [[64.269234, 3301.283203], [67.054779, 8434.704102], [70.065567, 4525.750977], [79.054703, 9560.613281], [80.487999, 3853.575928], [81.070312, 17424.697266], [82.747597, 3239.02417], [83.085678, 6681.297852], [85.06427, 3138.40625], [91.054787, 6621.24707], [92.551338, 22256.583984], [93.070168, 13822.552734], [95.085747, 23400.431641], [99.044197, 5308.930664], [105.070122, 11862.092773], [106.065407, 173221.90625], [107.086021, 21001.455078], [109.101677, 18612.173828], [114.000877, 20956.21875], [114.037247, 10757.086914], [118.065086, 9797.200195], [119.085876, 17464.828125], [121.010803, 4442.840332], [121.101418, 14976.908203], [123.11721, 3808.004883], [131.085312, 5787.491699], [133.101089, 28124.03125], [135.116516, 16099.12793], [145.100906, 13166.234375], [146.060379, 6330.874512], [147.116913, 30539.716797], [149.096527, 3890.441895], [149.132492, 15456.730469], [159.116531, 7800.310547], [160.042572, 68086.328125], [161.132309, 22898.244141], [163.147491, 9536.407227], [164.052338, 13663.282227], [165.065048, 7729.370605], [167.106232, 4204.767578], [173.131989, 5524.441895], [174.054611, 52025.777344], [175.147995, 12446.030273], [187.1483, 5353.013184], [189.164032, 3954.436768], [191.080048, 5438.416992], [192.047409, 68213.476562], [193.121964, 5918.004395], [201.164337, 8021.141113], [211.071289, 8459.375], [211.147095, 7520.369629], [215.178589, 12055.735352], [217.195953, 4943.949707], [221.152634, 4901.476074], [225.163147, 5018.548828], [229.193909, 4981.834961], [247.168716, 10170.960938], [259.089355, 5172.212891], [261.184326, 8926.886719], [275.200134, 4705.841309], [292.687531, 4149.572754], [303.635712, 4041.894531], [333.09082, 5406.628906], [350.11615, 74921.15625], [357.27887, 29743.568359], [363.199677, 3954.608887], [374.305206, 21025.660156], [392.317047, 6486.000977], [447.260162, 4095.213379], [462.334747, 27912.146484], [480.347137, 32758.408203], [520.286865, 4234.181152], [706.387268, 48815.054688], [724.397888, 93183.414062]], "ms2_explained_intensity": 0.8966}, {"metadata": {"COMPOUND_NAME": "Ampicillin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "724.398000", "EXACTMASS": "723.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C40H57N3O7S/c1-21(11-14-29(45)46)25-12-13-26-30-27(16-18-40(25,26)5)39(4)17-15-24(19-23(39)20-28(30)44)41-31(22-9-7-6-8-10-22)34(47)42-32-35(48)43-33(37(49)50)38(2,3)51-36(32)43/h6-10,21,23-28,30-33,36,41,44H,11-20H2,1-5H3,(H,42,47)(H,45,46)(H,49,50)/t21-,23+,24?,25-,26+,27+,28-,30+,31-,32-,33+,36-,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341899", "EXTRACTSCAN": "232", "SCANS": "232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "232", "FORMULA": "C40H57N3O7S", "INCHIAUX": "QCHURJPYSMHQQN-MVPUCXORSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C][C][C@][Ring2][Ring2][O][Ring2][Ring2][Branch2][C]", "SPLASH": "splash10-0ab9-1911000100-ce1a33312e4cfc5ddcab"}, "peaks": [[52.54269, 3029.798828], [55.054821, 3425.070068], [59.0821, 3363.942139], [67.054901, 14334.146484], [69.070518, 6348.588867], [70.065903, 3985.814697], [73.084343, 4219.432617], [74.006462, 5130.686523], [75.8423, 3253.464355], [79.054993, 21932.001953], [80.488403, 7485.10791], [81.070457, 28591.210938], [83.086037, 6655.865723], [84.081146, 3298.378662], [91.054779, 15352.232422], [92.549606, 17409.804688], [92.555733, 5363.80957], [93.070343, 22666.449219], [95.085907, 33531.179688], [99.044083, 3796.479248], [100.200897, 3795.178223], [101.060371, 5283.831055], [105.070068, 32882.011719], [106.065376, 397686.59375], [107.085777, 32945.023438], [109.101479, 28871.0], [114.001053, 40129.328125], [114.037483, 27922.273438], [118.065247, 24499.640625], [119.085571, 38156.15625], [121.101257, 22403.589844], [123.117233, 7098.833008], [130.065262, 6944.375977], [131.085907, 7720.631348], [133.101227, 26821.658203], [135.116776, 32445.490234], [137.041977, 4578.081543], [143.086014, 3801.555176], [144.674469, 4388.97168], [145.101242, 17022.265625], [146.060059, 14387.108398], [147.02597, 8296.637695], [147.11673, 50338.398438], [149.132614, 29473.408203], [159.116699, 21170.939453], [160.04248, 134551.140625], [161.132553, 27162.123047], [162.03717, 4166.632324], [163.148636, 13810.787109], [164.052368, 30491.277344], [165.065704, 11498.152344], [167.082153, 3587.631836], [167.106552, 5651.361816], [169.100632, 7483.514648], [171.117508, 4694.135742], [173.131851, 7351.937012], [174.054611, 129312.078125], [174.069061, 7162.416016], [175.112473, 6448.741211], [175.148209, 14756.722656], [181.121475, 4666.755859], [183.116821, 6934.01709], [185.132858, 8714.322266], [187.14801, 12451.938477], [189.12709, 4195.729492], [189.164062, 4680.506836], [191.081711, 15088.976562], [192.047577, 122809.523438], [193.061188, 4275.729004], [193.122681, 8885.112305], [195.138321, 4802.09375], [197.132309, 5166.536133], [201.16391, 14916.006836], [207.137726, 6773.355469], [211.070206, 17887.439453], [211.147446, 11958.114258], [213.162582, 4497.003906], [215.17955, 17163.986328], [218.027679, 10090.706055], [221.154037, 8347.602539], [225.164261, 8686.001953], [229.158508, 7361.043945], [229.194504, 4743.747559], [243.175064, 5486.112793], [247.16864, 17460.041016], [251.244904, 4119.158691], [259.089508, 7980.125488], [261.185974, 15066.44043], [275.200348, 8774.137695], [333.090149, 16083.552734], [339.26886, 5277.045898], [350.11618, 162664.171875], [357.278198, 43569.636719], [374.30603, 6364.425293], [462.33725, 6936.658203], [473.811798, 3987.786133], [480.347137, 43613.726562], [706.386353, 23145.09375], [717.885376, 4953.358398], [724.397339, 152986.0625], [724.52771, 6526.036621]], "ms2_explained_intensity": 0.8955}, {"metadata": {"COMPOUND_NAME": "anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.357000", "EXACTMASS": "497.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:2088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341900", "EXTRACTSCAN": "233", "SCANS": "233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "233", "FORMULA": "C31H47NO4", "INCHIAUX": "RQKGSKRDYVCFCU-DHMYACCQSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-0229-1921000000-ffe29563bbb0769435ed"}, "peaks": [[51.80109, 1995.830688], [55.05492, 3526.829834], [56.063721, 2167.901367], [67.05484, 5169.281738], [69.070343, 3096.060791], [70.809097, 2418.081543], [73.065353, 3420.34375], [76.482513, 2671.693359], [81.070511, 13312.352539], [83.085953, 5848.422363], [87.011147, 2473.828125], [92.049744, 5940.650879], [92.547897, 6502.177246], [92.554199, 11126.282227], [93.070236, 17549.792969], [95.086029, 20053.693359], [105.070282, 13416.326172], [107.085808, 20081.068359], [109.064987, 2339.924316], [109.101448, 21603.429688], [110.060257, 129107.195312], [111.044479, 2645.552979], [115.075508, 6643.313477], [119.085762, 22408.763672], [121.101158, 23521.800781], [123.11718, 3428.605469], [124.067711, 2516.081543], [124.075661, 63086.304688], [124.084633, 1858.361938], [131.085083, 4572.114258], [133.10083, 17691.423828], [135.116821, 26139.792969], [145.101593, 12985.961914], [147.117035, 25732.712891], [149.132248, 18794.917969], [159.0784, 3282.75708], [159.116165, 12864.472656], [161.132431, 18501.578125], [163.147659, 11356.998047], [173.131775, 8733.009766], [175.110962, 3229.327393], [175.147568, 13060.779297], [177.126938, 4045.909912], [179.253036, 2491.131836], [183.11702, 3174.590088], [185.132538, 4274.993164], [187.147507, 7832.680176], [189.126648, 3733.286377], [189.16333, 4492.509766], [193.122025, 7009.237793], [195.137131, 4489.069824], [201.163666, 13090.427734], [203.142975, 4577.359863], [203.179352, 5879.140137], [207.138245, 3142.831055], [211.147781, 6681.873535], [215.178894, 17240.228516], [217.158249, 3068.581787], [221.154434, 3943.890625], [225.162842, 6039.427734], [229.157974, 6454.821289], [229.194183, 6138.271484], [235.167374, 6425.999512], [239.178909, 4520.980957], [243.174164, 4461.212891], [247.167374, 4388.973633], [249.184784, 6181.909668], [261.184357, 10006.013672], [263.198853, 2951.113525], [275.19989, 8369.261719], [297.115997, 2820.339355], [311.271667, 7712.005859], [321.25769, 8278.476562], [324.6091, 3256.368164], [339.267303, 8746.897461], [357.278473, 29606.142578], [371.293884, 53145.894531], [480.346588, 16401.308594], [498.357178, 32031.244141], [509.605774, 4199.49707], [515.099243, 3207.833496]], "ms2_explained_intensity": 0.9106}, {"metadata": {"COMPOUND_NAME": "anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.357000", "EXACTMASS": "497.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341901", "EXTRACTSCAN": "234", "SCANS": "234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "234", "FORMULA": "C31H47NO4", "INCHIAUX": "RQKGSKRDYVCFCU-DHMYACCQSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-05aj-3911400000-4bdd87b5f30f511a3125"}, "peaks": [[54.50972, 2046.390015], [59.17466, 2261.367188], [64.733704, 2440.842041], [71.780296, 2148.498047], [81.070343, 7491.533691], [89.071503, 2946.415283], [91.054688, 4210.968262], [92.551849, 14245.441406], [93.07029, 5740.180664], [95.086151, 5918.291016], [96.658707, 2460.089355], [98.840813, 2755.326904], [102.584259, 2814.056396], [105.069908, 5440.379395], [107.085564, 11890.728516], [109.101311, 8570.949219], [119.086113, 6252.098145], [121.101067, 8172.40918], [124.075699, 39902.605469], [131.085022, 4071.325928], [133.1008, 6179.988281], [135.116791, 7032.539551], [136.075745, 6085.828613], [136.474091, 2885.80957], [145.101044, 5321.244141], [147.116638, 8831.573242], [149.132355, 5669.010254], [150.091278, 6389.458008], [159.116745, 4451.920898], [161.131943, 9359.263672], [162.622009, 2872.219727], [175.146637, 4911.862305], [177.127518, 3091.25708], [215.179153, 5927.571777], [229.19516, 3321.183594], [247.168106, 4420.755859], [261.183167, 3774.916748], [275.198822, 3204.677734], [296.98941, 3328.352539], [357.27652, 20538.773438], [397.872314, 2876.461182], [480.346893, 48230.191406], [498.357025, 31362.53125]], "ms2_explained_intensity": 0.7735}, {"metadata": {"COMPOUND_NAME": "anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.356000", "EXACTMASS": "497.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341902", "EXTRACTSCAN": "235", "SCANS": "235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "235", "FORMULA": "C31H47NO4", "INCHIAUX": "RQKGSKRDYVCFCU-DHMYACCQSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-00di-1910000000-ffdafd70275e91d4982a"}, "peaks": [[50.016121, 13010.824219], [51.023979, 11926.368164], [53.03738, 6849.128418], [53.039539, 36002.804688], [53.481041, 5856.609375], [55.01881, 16095.023438], [55.05249, 17451.816406], [55.05508, 263146.125], [55.057751, 17170.253906], [55.370071, 14074.371094], [55.373001, 93586.820312], [57.070671, 12481.762695], [57.556549, 7052.981445], [59.049999, 25119.847656], [59.268669, 5669.763184], [63.023842, 17988.375], [64.031548, 11629.541016], [65.039268, 59522.84375], [66.047218, 10741.660156], [67.054947, 941795.75], [67.057861, 14500.230469], [67.058723, 17884.664062], [69.070572, 295230.78125], [70.088387, 6266.42627], [71.049767, 43383.71875], [74.097038, 21832.28125], [77.038773, 52650.484375], [78.046654, 8143.016113], [79.054802, 630364.625], [80.049957, 13108.666016], [81.057953, 66027.976562], [81.070427, 2243213.0], [83.049683, 85781.796875], [83.086067, 719684.1875], [85.02845, 7304.328613], [85.065292, 360598.25], [91.050499, 12188.509766], [91.054604, 611254.8125], [92.026161, 51663.664062], [92.049927, 709852.0625], [92.550163, 41132.367188], [93.051453, 19292.738281], [93.057739, 1107947.375], [93.065102, 24196.990234], [93.070267, 1758500.75], [94.065521, 30103.253906], [95.049667, 109731.320312], [95.085899, 2709236.5], [95.098412, 16772.183594], [97.065117, 111260.617188], [97.101578, 125130.460938], [99.037697, 10452.007812], [99.044312, 326156.65625], [99.050926, 8678.349609], [99.080803, 25168.001953], [101.059982, 443978.96875], [103.054512, 26484.298828], [105.045639, 16564.511719], [105.070129, 1949639.0], [107.049026, 20358.105469], [107.085747, 2462662.5], [107.100853, 12232.450195], [108.044563, 22674.779297], [109.052437, 768853.0], [109.064178, 189332.71875], [109.101379, 2676271.25], [109.116577, 12483.852539], [110.060303, 61414.15625], [111.080254, 55546.953125], [111.116791, 24723.705078], [113.059593, 21646.251953], [113.095993, 10468.210938], [115.055008, 23230.90625], [115.075203, 53778.714844], [117.070007, 173764.109375], [117.077599, 10713.819336], [119.04821, 12960.619141], [119.062408, 11105.3125], [119.078949, 40606.503906], [119.085602, 2551918.75], [121.064682, 70301.21875], [121.094467, 35087.277344], [121.101219, 2140891.0], [121.119148, 12419.348633], [122.060051, 12880.423828], [123.068024, 92892.90625], [123.080551, 218976.71875], [123.116814, 438917.3125], [124.035133, 26460.828125], [124.045822, 35407.308594], [124.051483, 70278.078125], [124.056747, 181970.28125], [124.061172, 165836.203125], [124.06881, 511699.125], [124.075684, 25864056.0], [124.090851, 115251.804688], [124.094582, 167261.15625], [124.100243, 55577.109375], [124.111107, 36263.691406], [125.060059, 63419.898438], [125.078987, 17812.0625], [125.096077, 55065.46875], [125.132538, 10620.092773], [127.075279, 233518.328125], [128.062317, 29908.957031], [129.069885, 66039.390625], [129.090179, 10122.665039], [130.078018, 24685.732422], [131.076141, 10866.768555], [131.085388, 691159.75], [133.064941, 29690.972656], [133.101013, 2595028.5], [135.08049, 211627.390625], [135.108795, 42890.011719], [135.116623, 2317933.5], [136.075439, 146936.703125], [137.09581, 132962.453125], [137.13205, 156895.5625], [139.075256, 84216.546875], [139.112228, 11139.55957], [141.069611, 28326.724609], [141.090546, 78711.921875], [142.078049, 38613.535156], [143.085373, 281814.9375], [144.092697, 37977.773438], [145.064285, 11862.013672], [145.092514, 19962.076172], [145.100922, 1228812.25], [146.108276, 55125.640625], [147.079926, 101454.429688], [147.092697, 17995.798828], [147.106979, 39532.320312], [147.116547, 3216078.25], [149.095779, 258383.546875], [149.106567, 11495.345703], [149.122406, 25978.333984], [149.132233, 1973852.375], [150.091644, 20868.548828], [151.075409, 40699.902344], [151.111099, 87735.53125], [151.147751, 23625.605469], [153.090714, 201040.703125], [154.078033, 10408.544922], [155.085144, 118062.0], [155.106277, 35360.523438], [156.093323, 43347.074219], [157.090164, 5991.213379], [157.100891, 341302.3125], [158.108978, 27558.015625], [159.080887, 41707.136719], [159.106598, 17776.169922], [159.116562, 1071741.0], [160.12413, 71991.484375], [161.095947, 157639.1875], [161.110184, 21178.886719], [161.132156, 2061666.125], [162.091003, 66390.382812], [163.111618, 220319.859375], [163.125549, 19603.386719], [163.136932, 10661.255859], [163.147751, 1034679.25], [165.090912, 108353.484375], [165.126389, 51432.378906], [167.085373, 13151.844727], [167.106384, 242135.140625], [168.093338, 13358.282227], [169.100784, 414183.71875], [169.123367, 16830.361328], [170.10968, 40350.199219], [171.116608, 258378.671875], [172.125031, 15808.603516], [173.096649, 80530.578125], [173.132187, 671570.875], [174.140472, 26249.925781], [175.111679, 282005.1875], [175.147781, 989127.0625], [177.090393, 53485.238281], [177.127106, 273242.78125], [177.163223, 244542.421875], [179.106537, 157948.328125], [179.142838, 11654.913086], [181.101227, 35733.796875], [181.122055, 292747.46875], [182.109146, 25524.244141], [183.116501, 327580.4375], [183.132858, 14865.033203], [184.124451, 11088.049805], [185.132111, 348839.9375], [186.140335, 12848.125977], [187.112244, 109692.929688], [187.147797, 709676.3125], [188.15654, 8968.90625], [189.110504, 16939.714844], [189.127243, 179718.984375], [189.16333, 506727.0625], [191.106674, 79890.585938], [191.14209, 77072.875], [191.179443, 29351.050781], [193.122025, 619807.3125], [193.159454, 10680.767578], [195.11792, 41334.417969], [195.137558, 407015.25], [196.12442, 121588.882812], [197.132217, 189881.65625], [199.147858, 212558.375], [200.156082, 10823.979492], [201.126953, 50313.363281], [201.163437, 1145070.25], [203.142792, 188175.109375], [203.179169, 346103.375], [203.198624, 12860.164062], [205.122101, 61105.984375], [205.158646, 83384.375], [207.121841, 5332.866699], [207.137619, 411503.53125], [209.132065, 43789.039062], [209.153595, 153757.46875], [210.139877, 75977.023438], [211.118347, 11804.563477], [211.131195, 13136.826172], [211.14772, 737858.0], [213.163315, 123827.117188], [215.1436, 106857.382812], [215.179016, 1220653.5], [217.159882, 100086.804688], [217.194489, 316162.65625], [219.138077, 64405.746094], [221.134491, 10993.379883], [221.153214, 630887.5], [223.147827, 23516.189453], [223.168243, 152265.59375], [225.146042, 7335.811035], [225.163315, 441496.09375], [227.17897, 70051.578125], [229.158554, 364016.71875], [229.195023, 364645.8125], [231.174332, 53968.640625], [231.210342, 27690.724609], [233.153366, 141538.671875], [235.149796, 7818.284668], [235.168686, 391219.1875], [235.192978, 16238.092773], [237.163605, 21326.335938], [239.178635, 132823.21875], [241.194122, 51370.953125], [243.174164, 241919.0625], [243.210648, 233762.640625], [245.155472, 10805.300781], [245.190186, 14862.990234], [247.168747, 993331.3125], [249.184418, 213269.90625], [251.179184, 23198.339844], [253.194901, 35241.722656], [255.209488, 51491.804688], [256.218964, 10822.400391], [257.190033, 100004.375], [257.226013, 114769.710938], [261.161926, 9478.742188], [261.184296, 1011238.0625], [263.19986, 46801.800781], [265.194519, 51393.804688], [269.189911, 12109.742188], [269.226257, 15294.625977], [271.203156, 12740.930664], [273.18512, 26372.023438], [275.175476, 7766.134277], [275.200104, 492834.21875], [279.209808, 22374.585938], [281.225891, 11638.555664], [283.205109, 22843.267578], [283.241364, 12707.333008], [287.201385, 39046.207031], [289.21521, 66731.570312], [295.241852, 18807.927734], [297.221222, 29117.449219], [297.257111, 21409.359375], [301.216095, 90244.75], [311.23996, 16285.597656], [311.272369, 412962.9375], [311.309296, 14318.258789], [315.230957, 33532.960938], [321.256775, 397998.46875], [339.225616, 18338.304688], [339.267578, 466448.90625], [357.082703, 9360.862305], [357.277924, 3580566.75], [480.345612, 32007.677734], [498.206573, 12064.915039], [498.356781, 1935668.75]], "ms2_explained_intensity": 0.9443}, {"metadata": {"COMPOUND_NAME": "anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.357000", "EXACTMASS": "497.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341903", "EXTRACTSCAN": "236", "SCANS": "236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "236", "FORMULA": "C31H47NO4", "INCHIAUX": "RQKGSKRDYVCFCU-DHMYACCQSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-00di-1921100000-316b66db099559832494"}, "peaks": [[50.025051, 102644.765625], [50.426189, 116167.460938], [53.371471, 142344.03125], [55.054909, 412140.90625], [55.356812, 113576.585938], [55.372849, 415155.125], [61.431541, 118305.382812], [65.117416, 119942.414062], [66.666206, 141331.328125], [67.054993, 709289.875], [69.070503, 248855.640625], [79.054863, 540835.375], [81.070427, 2217163.5], [83.086143, 875585.8125], [85.065224, 415404.28125], [87.841301, 122524.257812], [91.054718, 625023.9375], [92.049896, 332973.9375], [92.553726, 691973.0], [93.057579, 652564.5625], [93.07032, 1724228.875], [95.085907, 3011233.0], [99.044212, 334317.25], [101.060081, 437656.1875], [105.070168, 1911724.5], [107.085823, 2674466.25], [109.052544, 654622.75], [109.065071, 197907.015625], [109.101479, 3364581.25], [117.06958, 183439.859375], [119.085571, 2314850.25], [121.101227, 2532722.25], [123.080803, 244090.140625], [123.11689, 608899.4375], [124.075722, 33130560.0], [127.075233, 351416.3125], [131.085419, 1123496.0], [133.100922, 2706038.0], [135.080154, 166431.078125], [135.116653, 2749743.25], [136.07547, 223301.546875], [137.133026, 188452.390625], [143.085526, 274362.25], [145.100891, 1568781.625], [147.080185, 149396.15625], [147.116623, 3789135.5], [149.096085, 418766.0], [149.132324, 2608577.25], [153.090744, 437990.375], [155.085175, 273927.375], [157.100967, 562808.0625], [159.116562, 1499645.125], [161.096481, 218278.1875], [161.132172, 2926775.25], [161.145111, 238909.859375], [163.111526, 285598.28125], [163.147812, 1720005.625], [167.106369, 510827.65625], [169.100937, 595574.3125], [171.116516, 370765.0], [173.132126, 975450.125], [175.111633, 416436.53125], [175.147751, 1469563.0], [177.127289, 457693.9375], [177.163193, 333647.34375], [179.106873, 190872.171875], [181.122467, 449419.65625], [183.116821, 336643.1875], [185.132492, 719122.875], [187.147858, 1286870.25], [189.127579, 341765.875], [189.163391, 807184.125], [193.122299, 1111754.5], [195.121231, 165630.84375], [195.13736, 900829.25], [197.132172, 227885.609375], [199.148376, 391466.78125], [201.163391, 1943938.0], [203.143311, 317456.4375], [203.179276, 576102.0], [207.138199, 718945.625], [209.152527, 211106.015625], [211.147766, 1585880.875], [213.163467, 253166.8125], [215.142441, 169937.171875], [215.179214, 2089512.125], [217.19519, 452371.25], [221.153381, 1304797.375], [223.169937, 227872.28125], [225.163559, 628712.1875], [227.177948, 168413.0], [229.158951, 872744.3125], [229.194946, 830567.875], [233.153702, 212924.484375], [235.168945, 412857.25], [239.179596, 321948.53125], [243.174103, 462134.625], [243.211075, 538852.0], [247.16893, 1936634.25], [249.184921, 428488.375], [257.189148, 217543.46875], [257.22702, 271762.9375], [259.686462, 139942.5], [261.184479, 1326655.5], [263.202332, 142667.546875], [275.199585, 1294265.25], [289.216095, 312724.71875], [299.790314, 147710.015625], [301.215698, 292822.25], [311.270599, 722340.25], [321.257355, 663771.3125], [339.266174, 1002031.8125], [357.277985, 7964781.5], [480.346527, 3088614.25], [498.356842, 8420276.0]], "ms2_explained_intensity": 0.913}, {"metadata": {"COMPOUND_NAME": "anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.358000", "EXACTMASS": "497.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:2154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341904", "EXTRACTSCAN": "237", "SCANS": "237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "237", "FORMULA": "C31H47NO4", "INCHIAUX": "RQKGSKRDYVCFCU-DHMYACCQSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-05fs-2911100000-7927afa4baff7617097c"}, "peaks": [[50.921139, 2155.738525], [56.748421, 2051.88208], [62.61274, 2025.793457], [67.055099, 2535.641357], [78.749237, 2442.020508], [81.070473, 6521.521973], [88.613777, 2400.210449], [92.552429, 12374.12207], [93.07061, 3591.79248], [95.085999, 8120.750977], [99.41153, 2425.973145], [105.07032, 6025.098145], [107.085777, 8025.104492], [109.052277, 3078.940186], [109.101341, 9484.239258], [110.060043, 2766.518799], [119.085876, 10340.024414], [121.101044, 7889.472168], [124.075768, 77484.546875], [133.101028, 7812.939453], [135.116852, 6095.723633], [145.100952, 5848.121094], [147.116547, 11447.923828], [149.132462, 7969.727051], [150.09137, 8444.330078], [161.132507, 7462.744141], [163.148743, 3919.587646], [173.133179, 4159.057129], [175.148254, 3444.086914], [181.733521, 2932.849121], [187.148926, 3511.519775], [201.163605, 3771.556641], [211.148712, 3878.237061], [215.179306, 5634.183594], [247.169296, 6722.14209], [261.185547, 3333.512207], [275.199341, 3802.913818], [321.258179, 3200.474854], [357.277344, 25486.767578], [399.519928, 2986.96167], [463.700287, 3241.823242], [480.342651, 7993.44873], [498.345612, 21544.419922]], "ms2_explained_intensity": 0.8243}, {"metadata": {"COMPOUND_NAME": "anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.357000", "EXACTMASS": "497.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341905", "EXTRACTSCAN": "238", "SCANS": "238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "238", "FORMULA": "C31H47NO4", "INCHIAUX": "RQKGSKRDYVCFCU-DHMYACCQSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-00di-1911100000-cfb1996c302ae25a4473"}, "peaks": [[53.159599, 41264.507812], [55.055031, 113222.96875], [55.484421, 253879.9375], [58.38866, 35306.628906], [63.89061, 40554.585938], [67.055031, 288992.84375], [68.058289, 92444.90625], [69.070633, 92340.054688], [79.054779, 170544.96875], [81.07045, 918532.875], [82.073807, 150281.03125], [83.086212, 292754.875], [84.089447, 66618.773438], [85.065269, 107506.859375], [91.05468, 178565.609375], [92.552612, 180802.484375], [93.070389, 620905.625], [94.073799, 172863.75], [95.085991, 991092.1875], [96.089417, 233563.109375], [99.044052, 90603.5625], [101.060173, 227430.78125], [105.064041, 58251.816406], [105.070351, 616713.8125], [106.065964, 72398.9375], [106.073647, 189201.703125], [107.049637, 83491.195312], [107.085793, 893270.5625], [108.052292, 63089.003906], [108.088951, 319907.03125], [109.044647, 70637.335938], [109.052429, 2354135.0], [109.064217, 100990.59375], [109.101387, 955166.1875], [110.055817, 558716.5625], [110.104591, 314416.625], [119.085716, 814737.0], [119.217827, 43370.234375], [120.088852, 363023.53125], [121.10128, 698613.375], [121.109413, 75697.15625], [122.104652, 334605.75], [123.116913, 164144.390625], [124.075752, 13957851.0], [124.094231, 87368.414062], [125.079178, 4205852.0], [125.088837, 72054.585938], [127.075417, 80065.96875], [131.085602, 171222.015625], [132.088821, 100828.953125], [133.10112, 839157.6875], [134.10434, 421775.28125], [135.080109, 45784.4375], [135.116776, 829266.125], [136.119888, 368006.6875], [137.131927, 57677.585938], [143.085434, 51260.726562], [144.090347, 61054.519531], [145.101181, 480046.84375], [146.103821, 212251.4375], [147.116684, 1216339.125], [148.120026, 608218.0], [149.096054, 182666.796875], [149.132568, 798775.5625], [150.13562, 396722.96875], [153.091309, 90176.007812], [157.101044, 106832.09375], [158.104889, 57740.050781], [159.116837, 380828.3125], [160.119629, 289294.34375], [161.132187, 775675.875], [161.144913, 65554.875], [162.135773, 491420.46875], [163.112656, 70764.515625], [163.147629, 456680.15625], [164.151611, 269616.8125], [167.106537, 128661.578125], [168.109772, 71402.523438], [169.101135, 128309.820312], [170.105194, 88998.765625], [171.116241, 95542.75], [172.121033, 87405.070312], [173.132874, 227974.765625], [174.135849, 140045.671875], [175.111893, 112483.726562], [175.147568, 345967.875], [176.116043, 55215.09375], [176.151245, 344444.5], [177.126709, 86424.414062], [177.162888, 64706.027344], [178.167694, 78795.40625], [179.10672, 55101.460938], [181.122162, 131416.421875], [182.126022, 119713.867188], [183.116699, 77987.039062], [184.120346, 48388.265625], [185.132858, 115062.773438], [186.136032, 87909.664062], [187.148285, 235910.71875], [188.152023, 186962.21875], [189.127869, 69708.96875], [189.163605, 265485.78125], [190.130554, 68128.570312], [190.167374, 130651.203125], [191.106277, 67805.351562], [193.121872, 342643.0], [194.1259, 177615.25], [195.137726, 237493.03125], [196.122559, 55376.613281], [196.141083, 102622.59375], [197.131958, 74458.890625], [198.137039, 56892.441406], [199.148682, 60750.144531], [200.151398, 73963.773438], [201.127808, 59048.453125], [201.163498, 451955.71875], [202.167053, 341354.625], [203.142868, 102896.851562], [203.179489, 139557.5], [204.147415, 54967.046875], [204.182724, 111937.453125], [207.137817, 231210.875], [208.142014, 134103.875], [209.153458, 85484.796875], [210.156433, 59362.128906], [211.147858, 234184.84375], [212.151306, 253849.046875], [215.179047, 481083.15625], [216.147263, 53140.75], [216.182541, 432365.84375], [217.194992, 107910.671875], [218.198715, 167748.703125], [221.153824, 288617.28125], [222.156326, 222855.484375], [223.170334, 90314.164062], [224.170227, 54024.433594], [225.163834, 175461.109375], [226.166977, 209386.109375], [229.158188, 215015.4375], [229.195206, 139426.9375], [230.16214, 187054.6875], [230.198547, 163680.734375], [233.154205, 92475.898438], [234.156219, 60028.925781], [235.169785, 176030.546875], [236.172791, 190923.828125], [243.174377, 139588.359375], [243.21051, 57965.476562], [244.178726, 112362.984375], [244.213867, 132110.640625], [247.168854, 443414.78125], [248.172546, 496468.875], [249.18396, 134973.28125], [250.187759, 114799.882812], [257.227386, 74200.351562], [258.195099, 63364.4375], [258.227753, 48301.054688], [261.184326, 443451.28125], [262.187744, 574619.875], [275.200775, 204403.078125], [276.203247, 281788.03125], [311.273254, 171887.9375], [312.276611, 338401.59375], [321.25705, 102085.203125], [322.2612, 375745.09375], [339.268341, 154596.625], [340.270874, 562301.1875], [357.27829, 1100378.5], [358.234741, 62304.253906], [358.246735, 58607.863281], [358.281494, 4029546.25], [406.773315, 54957.613281], [481.351044, 103487.523438], [493.520599, 51093.355469], [499.360504, 4931006.0]], "ms2_explained_intensity": 0.5834}, {"metadata": {"COMPOUND_NAME": "anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.358000", "EXACTMASS": "497.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341906", "EXTRACTSCAN": "239", "SCANS": "239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "239", "FORMULA": "C31H47NO4", "INCHIAUX": "RQKGSKRDYVCFCU-DHMYACCQSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-00di-1911000000-68b5ae5b2603cb74ba45"}, "peaks": [[54.994461, 1939.536011], [55.05492, 2452.600098], [65.085274, 2277.960938], [81.07029, 7479.986816], [83.0858, 2961.7854], [88.238297, 2639.975342], [90.977188, 6044.603516], [92.551781, 14007.134766], [93.070221, 6286.020996], [95.086143, 9868.819336], [101.059952, 2643.146973], [105.070129, 4065.907715], [107.085716, 11250.75293], [109.052406, 21087.310547], [109.10141, 9683.825195], [118.695343, 2797.446045], [119.085663, 10308.564453], [121.101044, 11257.764648], [124.066467, 5534.216797], [124.075729, 174551.875], [124.082367, 4019.508545], [124.084976, 5452.26416], [133.10112, 11825.698242], [135.116638, 10450.629883], [145.10022, 4264.478027], [147.117142, 13034.99707], [149.132187, 6591.809082], [157.735886, 3000.828613], [158.963745, 3504.263428], [159.116272, 5743.854492], [161.132263, 10275.706055], [163.147736, 7634.996582], [169.100266, 3817.137939], [175.147827, 5796.059082], [183.116211, 3454.11084], [187.148071, 6133.632324], [189.164352, 3634.656006], [193.122589, 5142.572266], [195.137741, 3398.850342], [201.162964, 6677.871582], [203.143814, 4168.617188], [207.137238, 3764.75415], [211.147629, 4829.981934], [215.17897, 9136.137695], [221.152832, 3114.670166], [226.950516, 3939.79248], [229.157959, 5241.177246], [247.169098, 10024.526367], [261.184631, 9070.075195], [266.097046, 3222.92041], [275.200012, 2990.199951], [311.272552, 5557.091309], [339.269073, 4030.218262], [357.278168, 44002.394531], [359.888306, 3352.470703], [377.817871, 3355.280273], [417.915741, 3115.999756], [420.780365, 3508.600586], [487.908234, 3440.358154], [498.356293, 24456.570312]], "ms2_explained_intensity": 0.8317}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.352000", "EXACTMASS": "551.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H49NO8/c1-16(7-10-26(36)37)19-8-9-20-27-21(15-24(33)30(19,20)3)29(2)12-11-18(13-17(29)14-23(27)32)31-22(28(38)39)5-4-6-25(34)35/h16-24,27,31-33H,4-15H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341907", "EXTRACTSCAN": "240", "SCANS": "240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "240", "FORMULA": "C30H49NO8", "INCHIAUX": "RTKKWALHIFLWFN-LJLNYBBBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-03di-1911010000-8738a81a4e247b769913"}, "peaks": [[53.744759, 2546.007324], [58.355991, 2474.749512], [59.15876, 2689.782715], [60.511429, 2400.313477], [61.372219, 5947.943848], [81.070427, 8814.125], [83.086029, 3059.533691], [92.549606, 11460.46875], [93.07048, 7185.705566], [95.085876, 9071.926758], [98.060509, 45695.519531], [105.069992, 11319.53125], [107.085587, 8412.902344], [109.101433, 3581.151855], [116.070801, 32991.722656], [119.085541, 11122.334961], [121.101128, 6082.322754], [123.08065, 3317.369385], [131.085175, 10394.222656], [133.101227, 11706.564453], [135.116211, 8196.897461], [144.06546, 55242.179688], [145.101227, 27887.998047], [147.11673, 13341.886719], [149.131912, 4705.187012], [157.101089, 6862.669922], [159.116684, 19300.451172], [161.132294, 10776.491211], [162.061996, 4832.957031], [162.075928, 198656.09375], [162.08992, 5477.538086], [171.116653, 10834.930664], [173.133011, 5162.624512], [183.116409, 5381.379395], [185.132401, 14221.913086], [187.147766, 5209.853516], [197.132629, 4265.810059], [199.14769, 14233.273438], [209.131897, 4155.587891], [211.147583, 5931.364746], [213.163513, 15802.865234], [215.179626, 3904.0354], [218.455292, 2918.853271], [218.498138, 3214.509766], [221.151459, 3507.086426], [227.143784, 4420.342773], [227.179337, 10601.101562], [239.179276, 11751.383789], [241.194427, 5429.879883], [245.153061, 9189.714844], [247.167847, 7028.743164], [254.202148, 5008.877441], [255.210907, 3846.908691], [259.168488, 4278.648438], [261.185364, 4923.127441], [273.183411, 3769.32373], [319.241394, 7217.459961], [337.253326, 6599.44873], [355.218628, 4380.760742], [355.262634, 92017.914062], [552.352478, 83578.820312]], "ms2_explained_intensity": 0.8671}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "558.378000", "EXACTMASS": "557.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O", "INCHI": "InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341908", "EXTRACTSCAN": "241", "SCANS": "241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "241", "FORMULA": "C33H51NO6", "INCHIAUX": "HJUIPHJTKZWMQT-NARRCJJESA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][=Branch2][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][=C][C][=C][Ring2][Ring2][Branch1][O]", "SPLASH": "splash10-0udi-1910010000-35031b0d72733fad57c1"}, "peaks": [[50.016121, 9106.357422], [51.023979, 13238.94043], [51.712761, 5349.033203], [52.03178, 12221.420898], [53.039551, 27858.857422], [54.246719, 4874.865234], [55.01881, 9823.989258], [55.05249, 8059.231445], [55.055069, 148842.96875], [57.034451, 6285.54248], [57.070728, 5751.145996], [58.03952, 15242.431641], [59.049969, 18518.375], [60.038181, 6689.66748], [60.040821, 24031.447266], [62.038429, 81373.921875], [62.041981, 539000.4375], [63.023949, 10270.428711], [63.34647, 5760.745605], [65.039093, 40843.976562], [65.376923, 8063.504395], [66.556938, 6456.919922], [67.054977, 269924.34375], [67.277847, 6095.101074], [69.034279, 10291.013672], [69.070587, 86270.6875], [71.049652, 19565.271484], [74.097282, 7498.044434], [77.035606, 7212.058594], [77.038773, 34641.9375], [79.051331, 10428.538086], [79.054817, 381148.71875], [79.059479, 18752.958984], [80.062691, 9437.918945], [81.033821, 7282.585449], [81.070473, 675903.8125], [81.077469, 9766.195312], [83.049637, 68900.9375], [83.086113, 218900.296875], [85.060677, 9731.837891], [85.065376, 144098.171875], [91.054703, 1953333.5], [92.548233, 13833.770508], [92.554237, 18565.033203], [93.070351, 727456.3125], [95.043343, 15071.628906], [95.049599, 490874.15625], [95.05439, 11869.540039], [95.085953, 895143.4375], [97.065163, 48511.25], [97.101463, 46328.652344], [99.044388, 152212.703125], [99.080681, 25825.486328], [101.060043, 278728.15625], [103.054558, 28051.869141], [105.045547, 10611.816406], [105.070183, 1220119.25], [107.049309, 21331.796875], [107.0858, 1141728.875], [108.057213, 13269.49707], [109.065033, 125204.335938], [109.101463, 503224.6875], [111.080582, 31744.121094], [115.054482, 40702.902344], [115.075417, 14495.552734], [116.063019, 13838.237305], [117.0616, 10643.841797], [117.070061, 313475.5], [119.049278, 2157501.0], [119.085632, 1329425.25], [120.080803, 16168.125977], [121.064743, 60845.707031], [121.101227, 664881.75], [123.080467, 234138.96875], [123.116722, 121841.0625], [125.096382, 25868.445312], [127.075317, 95814.859375], [128.061935, 54913.101562], [129.069946, 175947.78125], [130.077957, 53399.070312], [131.085495, 953600.25], [132.093521, 16069.880859], [133.064926, 27822.677734], [133.10112, 990558.0625], [134.05957, 18663.390625], [135.080872, 79427.6875], [135.108994, 10601.805664], [135.116714, 503272.25], [136.051743, 325237.4375], [137.059586, 296688.15625], [137.067932, 5104.411133], [137.096024, 63645.984375], [137.132416, 12403.087891], [139.075119, 24115.423828], [139.11264, 9597.495117], [139.591614, 18856.21875], [141.068771, 36732.65625], [141.090347, 45378.597656], [142.077713, 88008.75], [143.076248, 10249.832031], [143.085419, 620266.1875], [144.092987, 102114.078125], [145.101044, 1958770.5], [146.108765, 32371.492188], [147.080399, 42522.230469], [147.116699, 1223775.125], [149.059708, 27962.537109], [149.095901, 108090.859375], [149.132431, 215518.65625], [149.144028, 11631.199219], [151.020828, 21962.267578], [151.035217, 36420.984375], [151.049805, 155759.65625], [151.055466, 143597.0625], [151.075211, 24957990.0], [151.095383, 100691.804688], [151.100998, 136838.90625], [151.108521, 80400.953125], [151.122833, 27437.171875], [152.078796, 78016.726562], [153.068604, 11457.513672], [153.090286, 49390.941406], [155.085037, 136249.375], [155.10585, 12634.558594], [156.093063, 87790.703125], [157.100983, 976884.25], [158.109283, 60851.261719], [159.080551, 26284.230469], [159.116623, 1513103.375], [160.124435, 25864.759766], [161.095673, 51702.292969], [161.118149, 17018.570312], [161.132217, 693740.3125], [161.146362, 13063.204102], [163.111633, 118018.546875], [163.147324, 88813.734375], [165.090714, 27821.179688], [165.12738, 53431.34375], [166.086212, 88678.3125], [167.085617, 33983.777344], [167.105865, 67984.453125], [168.071793, 28531.994141], [168.078827, 21322.177734], [168.101715, 3880907.0], [169.10083, 284296.90625], [170.108963, 55277.113281], [171.079239, 11082.655273], [171.104507, 9628.862305], [171.116608, 781810.75], [172.124588, 76836.632812], [173.097076, 48391.753906], [173.132248, 662482.6875], [174.139145, 13868.013672], [175.11142, 102247.195312], [175.147507, 179237.5625], [177.090546, 24707.048828], [177.126862, 85698.015625], [179.085648, 11630.904297], [179.107315, 41605.882812], [181.100998, 80445.226562], [181.122253, 113151.296875], [182.10939, 30869.308594], [183.10379, 6305.132812], [183.116623, 460414.0], [184.124146, 65804.882812], [185.097046, 57945.558594], [185.132217, 957434.3125], [186.13942, 69898.101562], [187.112427, 87993.710938], [187.130829, 13436.095703], [187.147827, 354477.59375], [189.127762, 66840.3125], [189.162811, 57709.101562], [191.106995, 80184.8125], [191.141739, 33262.707031], [193.101746, 19775.693359], [193.122223, 101249.554688], [194.109573, 38649.09375], [195.117004, 97537.679688], [195.138062, 73991.429688], [196.124664, 73131.648438], [197.132385, 358170.84375], [198.141006, 64759.296875], [199.110886, 33168.042969], [199.133591, 17510.248047], [199.147858, 1122062.625], [200.155838, 39576.765625], [201.12738, 28400.943359], [201.163467, 220887.75], [203.105148, 9487.473633], [203.143402, 33090.359375], [203.179901, 10818.292969], [205.121689, 51517.074219], [206.117325, 29504.017578], [207.11618, 21731.128906], [207.137863, 95118.765625], [208.124237, 21495.001953], [209.13237, 287541.125], [209.153, 28824.335938], [210.140762, 32572.648438], [211.147827, 388663.09375], [212.156021, 81212.578125], [213.128021, 30550.601562], [213.147354, 10759.545898], [213.163361, 852750.5625], [214.16983, 15586.227539], [215.144745, 43715.449219], [215.17923, 157207.390625], [217.122452, 12724.679688], [217.158325, 26346.277344], [219.138168, 28704.275391], [221.133011, 17697.058594], [221.153564, 66852.289062], [222.141235, 7814.635742], [223.147964, 94923.632812], [224.157822, 9906.996094], [225.129318, 11882.697266], [225.163651, 216192.203125], [226.171127, 22002.123047], [227.143387, 283835.125], [227.178925, 499081.46875], [227.202759, 10591.689453], [228.185501, 16551.869141], [229.158829, 75276.71875], [229.194687, 56087.175781], [231.138535, 15917.081055], [231.172668, 16146.84668], [233.153732, 51587.148438], [235.148239, 27977.316406], [235.168884, 29276.845703], [237.163406, 128266.203125], [239.179047, 964066.6875], [240.18544, 15941.411133], [241.158813, 50731.832031], [241.194443, 148517.9375], [243.174713, 34699.539062], [245.153244, 333233.71875], [247.168808, 204759.796875], [249.162659, 25021.078125], [249.185822, 24556.755859], [251.17955, 41207.386719], [253.158188, 15336.958984], [253.169525, 9356.700195], [253.193314, 63164.289062], [254.202286, 459323.0625], [255.172226, 51101.445312], [255.210251, 131659.109375], [259.169128, 139603.703125], [261.184479, 123372.0625], [263.178925, 32365.310547], [265.195496, 13963.173828], [267.210999, 22330.480469], [269.191132, 13212.360352], [271.168762, 19013.630859], [273.184418, 185836.6875], [275.201141, 20886.761719], [277.195312, 19713.318359], [281.190887, 13191.693359], [285.184845, 21172.759766], [287.199829, 57403.84375], [293.22641, 17257.009766], [295.205872, 20328.914062], [295.243134, 25551.697266], [299.201111, 44641.207031], [309.257446, 29776.572266], [313.214172, 55733.527344], [319.24176, 104755.835938], [325.214966, 10127.791992], [326.222321, 9527.201172], [329.248138, 8096.106934], [337.251007, 101722.101562], [355.262512, 1449558.25], [372.289062, 30834.175781], [384.289795, 32522.474609], [390.300385, 23200.701172], [408.311432, 116795.859375], [522.357605, 299570.71875], [540.367554, 489408.75], [558.197876, 65658.609375], [558.233154, 48445.097656], [558.378052, 10052352.0], [558.519714, 64606.546875], [558.556763, 70377.648438], [558.611755, 32129.300781], [559.382263, 89782.84375]], "ms2_explained_intensity": 0.8521}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "558.379000", "EXACTMASS": "557.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O", "INCHI": "InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341909", "EXTRACTSCAN": "242", "SCANS": "242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "242", "FORMULA": "C33H51NO6", "INCHIAUX": "HJUIPHJTKZWMQT-NARRCJJESA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][=Branch2][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][=C][C][=C][Ring2][Ring2][Branch1][O]", "SPLASH": "splash10-0zfr-1920010000-d8c6262cd66d78b297ea"}, "peaks": [[53.03952, 13128.754883], [55.018768, 13712.975586], [55.052929, 12734.855469], [55.055092, 143205.296875], [59.049919, 18487.902344], [62.038429, 50305.738281], [62.041931, 434497.40625], [65.039467, 23165.515625], [67.055023, 161549.203125], [69.070587, 82448.234375], [71.119972, 12104.143555], [77.039261, 24790.359375], [79.054871, 268394.4375], [81.065559, 12407.369141], [81.07048, 551209.5], [83.049744, 64402.613281], [83.086151, 174450.328125], [85.065353, 122796.109375], [91.054703, 1068347.875], [91.059196, 12929.833984], [92.550636, 74342.40625], [93.064369, 15477.388672], [93.070374, 575867.75], [93.07534, 8190.992676], [93.076569, 15237.915039], [95.049553, 205645.484375], [95.085983, 685150.875], [95.090286, 11413.639648], [95.092194, 21805.5], [97.065247, 32330.523438], [97.101486, 47994.953125], [99.044373, 130944.046875], [99.080856, 24792.9375], [101.060043, 267794.03125], [105.070213, 1001523.5625], [105.075684, 14435.095703], [107.0858, 1020766.0], [107.093262, 34890.542969], [109.064911, 100722.125], [109.101433, 440565.78125], [111.080399, 19988.855469], [115.054253, 34017.980469], [117.070137, 259818.125], [119.049263, 956178.75], [119.061783, 22875.615234], [119.076767, 20230.046875], [119.085648, 1250469.875], [121.064629, 37067.75], [121.101288, 559070.0], [123.080452, 199533.578125], [123.116669, 116922.976562], [125.095917, 30651.261719], [127.075279, 88252.890625], [128.062485, 35030.21875], [129.069763, 154763.6875], [130.077698, 53982.285156], [131.085526, 870636.25], [133.064453, 18640.087891], [133.101105, 962462.3125], [135.080292, 69570.390625], [135.116745, 429806.40625], [136.051834, 147953.046875], [137.05983, 147497.921875], [137.095886, 58278.070312], [139.074921, 30514.044922], [139.591705, 15456.487305], [141.069763, 35128.320312], [141.09053, 60877.714844], [142.077438, 62406.753906], [143.085464, 544267.1875], [144.093033, 93874.34375], [145.101044, 1820389.5], [146.108261, 34027.992188], [147.080154, 37259.929688], [147.116653, 1211649.625], [149.096085, 93826.484375], [149.132538, 208453.890625], [151.042435, 44070.648438], [151.050003, 100247.945312], [151.055496, 86753.445312], [151.075211, 15978906.0], [151.100601, 107013.53125], [151.108521, 42758.765625], [151.114029, 16615.259766], [152.07869, 25213.365234], [153.090363, 63591.023438], [155.085114, 122788.265625], [156.093048, 50862.804688], [157.087753, 31686.90625], [157.101013, 868186.125], [158.108612, 51241.394531], [159.080353, 40050.9375], [159.116669, 1587375.375], [160.124603, 21413.269531], [161.095596, 31717.035156], [161.118454, 24650.953125], [161.132278, 638633.75], [163.111664, 95761.554688], [163.14769, 78060.46875], [165.070129, 15525.111328], [165.090958, 21436.208984], [165.127365, 44457.230469], [167.085526, 34407.214844], [167.106171, 100367.921875], [168.1017, 4501355.5], [168.131454, 28849.691406], [169.100815, 321898.1875], [170.108978, 91403.320312], [171.081787, 14406.461914], [171.116653, 720626.6875], [172.124344, 73911.773438], [173.096024, 43742.707031], [173.132309, 586839.75], [175.111832, 92702.5625], [175.147995, 177775.421875], [177.090576, 16695.318359], [177.126709, 71224.796875], [179.085037, 17409.947266], [179.106308, 37712.152344], [181.101227, 67829.117188], [181.122116, 147559.0625], [182.109314, 31466.529297], [183.102829, 12217.665039], [183.116684, 537038.0], [184.123215, 66841.945312], [185.097198, 64517.160156], [185.132294, 912686.25], [186.139954, 90139.0625], [187.112534, 82169.171875], [187.147919, 443778.375], [187.164124, 30005.53125], [189.127808, 72141.109375], [189.16246, 101455.757812], [191.106964, 59559.273438], [191.1418, 17288.322266], [193.10318, 23169.802734], [193.121902, 139478.640625], [194.109039, 41817.992188], [195.118637, 117609.304688], [195.138031, 103741.40625], [196.12468, 99224.078125], [197.132309, 304443.59375], [197.183823, 18768.833984], [198.139679, 72746.75], [199.111404, 31057.416016], [199.128632, 32497.361328], [199.133514, 22869.638672], [199.147858, 1368528.25], [200.15683, 21812.162109], [201.127441, 28301.976562], [201.163651, 282853.75], [203.143066, 48706.898438], [203.180771, 26458.818359], [205.122131, 59701.539062], [207.11763, 29280.523438], [207.138016, 116336.75], [208.125534, 20426.708984], [209.132431, 422833.71875], [209.152878, 45706.941406], [210.140793, 37611.824219], [211.147842, 552582.75], [212.155914, 68026.867188], [213.12793, 51486.785156], [213.147476, 11194.568359], [213.163361, 1157808.875], [214.172607, 23564.794922], [215.143585, 54132.894531], [215.179077, 276151.875], [217.158844, 16259.874023], [219.137772, 44282.8125], [221.152725, 118021.328125], [223.147964, 144331.640625], [225.163559, 369898.375], [227.143387, 458433.34375], [227.178864, 734528.8125], [229.158234, 137119.4375], [229.195511, 57381.746094], [231.138077, 26242.353516], [231.172745, 18900.921875], [233.153183, 79091.835938], [235.14888, 25999.429688], [235.169403, 74165.109375], [237.163589, 161204.9375], [239.143066, 18815.695312], [239.179092, 953701.625], [241.158859, 117231.8125], [241.194427, 238722.40625], [243.174652, 73372.328125], [245.153259, 535592.25], [247.143372, 21459.728516], [247.168839, 393853.90625], [249.162628, 32877.90625], [249.185516, 50176.488281], [251.179352, 65163.601562], [253.194946, 92138.546875], [254.202454, 495836.34375], [255.174057, 88167.460938], [255.210846, 192416.125], [259.168854, 392372.8125], [261.184387, 325694.4375], [263.178528, 37346.992188], [267.211578, 24928.96875], [269.190033, 20568.921875], [271.170441, 23811.125], [273.184296, 314804.71875], [275.200806, 39813.917969], [277.195374, 37912.179688], [281.190491, 22360.267578], [285.18515, 45599.398438], [287.199097, 99768.460938], [293.226288, 26760.984375], [295.208801, 25073.658203], [295.241547, 55970.84375], [299.200775, 79776.835938], [301.216858, 23216.357422], [309.257446, 58638.148438], [313.215332, 33066.453125], [319.241608, 263071.875], [337.251709, 236193.4375], [355.262573, 3802909.5], [373.274353, 30610.787109], [558.199829, 58326.734375], [558.378235, 8092452.5], [558.521423, 41902.855469], [558.558594, 57986.257812]], "ms2_explained_intensity": 0.8679}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.353000", "EXACTMASS": "584.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H48N2O7/c1-18(4-11-28(38)39)23-9-10-24-30-25(16-27(37)33(23,24)3)32(2)13-12-22(14-20(32)15-26(30)36)35-21-7-5-19(6-8-21)31(42)34-17-29(40)41/h5-8,18,20,22-27,30,35-37H,4,9-17H2,1-3H3,(H,34,42)(H,38,39)(H,40,41)/t18-,20+,22?,23-,24+,25+,26-,27+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341910", "EXTRACTSCAN": "243", "SCANS": "243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "243", "FORMULA": "C33H48N2O7", "INCHIAUX": "YPKBQZHKSGCGTR-NETXDHCTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-00di-1921100000-d64767759df91515791b"}, "peaks": [[50.854721, 2830.518555], [52.69973, 5804.928711], [53.61763, 2416.491699], [54.69854, 3049.053711], [54.701019, 9681.992188], [55.055, 4721.039551], [55.321548, 2790.838623], [55.669819, 3009.067627], [56.702019, 6904.357422], [65.039291, 3925.998779], [67.054916, 7872.089844], [69.804497, 2919.359131], [78.743462, 2697.572998], [79.054703, 9308.530273], [80.338707, 3650.153076], [81.070427, 17350.041016], [83.086113, 7344.647949], [85.065536, 5543.118652], [91.054588, 12008.083984], [92.049889, 9552.011719], [92.38092, 3293.471924], [92.551163, 17375.511719], [93.070267, 23929.185547], [94.065613, 5211.313477], [95.085869, 26898.318359], [95.916702, 3269.687256], [99.044533, 7858.472656], [101.060181, 6567.163086], [105.070129, 34827.539062], [107.085876, 32634.525391], [109.1017, 18216.238281], [110.060318, 7044.556641], [117.070061, 6243.342285], [119.085693, 49052.121094], [120.04451, 685705.125], [121.101173, 20749.712891], [123.080132, 6854.629883], [123.116768, 4147.483887], [123.616241, 3248.165527], [129.069977, 8099.406738], [131.085373, 29581.636719], [133.101181, 30974.007812], [135.116791, 16793.544922], [138.054794, 38416.847656], [143.085876, 17521.707031], [145.100967, 65976.171875], [147.116806, 41019.976562], [149.070786, 5013.481934], [149.095901, 6985.008789], [149.132416, 8067.87207], [155.085114, 6803.703125], [156.093582, 3308.973145], [157.101013, 37149.46875], [159.116638, 62102.054688], [161.132233, 25317.150391], [163.111343, 5715.332031], [163.146591, 4267.84375], [165.213928, 3754.609863], [167.106873, 5058.781738], [169.101151, 10669.102539], [171.116516, 29910.994141], [173.132935, 21659.833984], [175.147919, 8032.633301], [183.116791, 14647.714844], [185.132324, 33817.242188], [187.147568, 16320.989258], [193.122437, 3529.222656], [195.076385, 95762.070312], [195.117371, 4498.14502], [195.136398, 4194.409668], [197.132614, 10729.398438], [199.147736, 34793.617188], [201.163788, 10064.296875], [201.331253, 3233.040283], [207.137543, 6891.740723], [209.132706, 20917.166016], [211.1483, 15231.34668], [213.1633, 49855.957031], [215.17923, 5918.584961], [223.147446, 5393.024902], [225.163086, 10463.360352], [227.142654, 20617.28125], [227.178757, 24216.509766], [229.158279, 9527.27832], [237.16394, 7919.736328], [239.179428, 38947.238281], [241.194839, 12049.748047], [245.152786, 27026.152344], [247.169022, 22288.050781], [251.180298, 5281.533203], [254.202682, 16375.363281], [255.173737, 4237.796875], [255.209412, 8317.788086], [259.169037, 5947.327637], [261.186066, 8907.822266], [263.177734, 5290.273926], [273.185516, 11733.572266], [290.143341, 3354.76123], [295.206085, 4665.599609], [309.256989, 4464.844238], [313.215942, 11947.521484], [319.240936, 26742.158203], [337.251373, 30808.402344], [355.26236, 260203.546875], [422.249481, 3434.363281], [456.288757, 20681.908203], [474.300354, 66942.96875], [492.310181, 146391.96875], [510.320831, 132699.671875]], "ms2_explained_intensity": 0.9663}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.353000", "EXACTMASS": "584.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H48N2O7/c1-18(4-11-28(38)39)23-9-10-24-30-25(16-27(37)33(23,24)3)32(2)13-12-22(14-20(32)15-26(30)36)35-21-7-5-19(6-8-21)31(42)34-17-29(40)41/h5-8,18,20,22-27,30,35-37H,4,9-17H2,1-3H3,(H,34,42)(H,38,39)(H,40,41)/t18-,20+,22?,23-,24+,25+,26-,27+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341911", "EXTRACTSCAN": "244", "SCANS": "244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "244", "FORMULA": "C33H48N2O7", "INCHIAUX": "YPKBQZHKSGCGTR-NETXDHCTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-00di-0911010000-b6bf8a3618e6b6e9d954"}, "peaks": [[55.055019, 13549.134766], [56.69981, 9988.916992], [56.702251, 29512.181641], [61.028511, 8221.602539], [61.074509, 8436.958008], [65.039513, 15074.986328], [67.054993, 22499.859375], [68.612709, 8705.478516], [70.970673, 7875.335449], [73.784752, 7805.316406], [74.520027, 9649.787109], [79.054848, 21417.248047], [81.070518, 47358.316406], [83.086098, 17773.361328], [91.054649, 21766.974609], [92.04985, 29091.267578], [92.547783, 20162.042969], [92.553818, 33670.695312], [93.07032, 40510.800781], [95.085899, 50183.226562], [98.71682, 7793.773438], [100.022919, 10623.905273], [101.060211, 25351.107422], [102.902931, 7928.791992], [103.382881, 7999.033691], [103.938133, 8874.707031], [105.070343, 56600.503906], [107.085808, 99160.09375], [109.06485, 13369.446289], [109.101318, 34022.128906], [110.060493, 13804.228516], [117.070084, 14867.566406], [119.085747, 119756.851562], [120.044518, 2763399.75], [120.062271, 12901.222656], [121.101357, 41829.410156], [123.080658, 12969.754883], [131.085587, 47906.632812], [133.10112, 81466.25], [135.116989, 40274.472656], [137.122116, 8175.842285], [143.085556, 37415.65625], [144.092606, 12859.256836], [145.101028, 148815.578125], [147.116684, 112368.296875], [149.070999, 20425.039062], [149.132111, 11731.05957], [157.10083, 61197.003906], [159.116547, 138931.78125], [161.132156, 59429.988281], [163.147324, 11223.939453], [167.107101, 13407.694336], [169.100861, 22774.023438], [171.116791, 74340.296875], [173.131943, 61319.441406], [175.147964, 18675.794922], [177.126892, 12006.887695], [181.122437, 9377.786133], [183.116669, 42526.847656], [185.13208, 73776.007812], [187.148315, 30145.732422], [193.122955, 18855.78125], [195.076401, 389551.46875], [195.13681, 13276.420898], [196.123566, 13546.118164], [197.132812, 19012.048828], [199.14798, 114276.515625], [201.163864, 17039.943359], [207.137817, 19261.052734], [209.132156, 33153.160156], [211.148087, 39199.164062], [213.163345, 95723.375], [215.179596, 26704.087891], [221.153, 16283.21582], [223.148178, 15607.96875], [225.163666, 31388.091797], [227.14241, 36819.441406], [227.178238, 52406.863281], [237.163269, 10251.49707], [239.179413, 81149.34375], [241.158157, 13905.040039], [241.194885, 22459.138672], [245.152328, 59721.050781], [247.168488, 48797.671875], [254.202484, 39205.640625], [255.173431, 10239.571289], [255.210648, 12740.670898], [259.169403, 40609.535156], [261.184296, 43292.25], [273.185181, 23619.263672], [275.427856, 10365.333984], [277.19574, 11136.675781], [295.206696, 11060.917969], [319.241058, 32330.523438], [319.276276, 10071.925781], [324.655273, 9588.878906], [337.252289, 46590.785156], [355.262543, 648263.75], [379.644592, 10067.366211], [456.289093, 15550.608398], [474.299286, 43560.386719], [492.309631, 174872.078125], [510.320862, 615734.5], [532.969788, 8686.09668], [549.332214, 15989.389648]], "ms2_explained_intensity": 0.9631}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "607.335000", "EXACTMASS": "584.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H48N2O7/c1-18(4-11-28(38)39)23-9-10-24-30-25(16-27(37)33(23,24)3)32(2)13-12-22(14-20(32)15-26(30)36)35-21-7-5-19(6-8-21)31(42)34-17-29(40)41/h5-8,18,20,22-27,30,35-37H,4,9-17H2,1-3H3,(H,34,42)(H,38,39)(H,40,41)/t18-,20+,22?,23-,24+,25+,26-,27+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341912", "EXTRACTSCAN": "245", "SCANS": "245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "245", "FORMULA": "C33H48N2O7", "INCHIAUX": "YPKBQZHKSGCGTR-NETXDHCTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0a4i-1400009000-6c1d1beed260f1e02562"}, "peaks": [[50.537682, 2381.152344], [52.620819, 2306.239502], [67.481583, 22570.169922], [81.07032, 7269.759277], [91.05526, 5967.192871], [92.550636, 13186.773438], [93.070732, 3324.174316], [95.085693, 4500.911133], [105.07019, 9874.067383], [107.086151, 7245.59375], [109.100906, 3051.484131], [119.085617, 10857.162109], [120.044563, 48302.914062], [120.963387, 3348.732178], [121.101433, 5829.235352], [131.085587, 4638.042969], [133.10112, 8557.09082], [138.055252, 16002.129883], [143.086166, 3858.727539], [145.100937, 13325.005859], [147.116943, 11400.84668], [157.101608, 4696.455078], [159.116531, 16200.951172], [161.132568, 5902.869141], [169.100586, 4341.540527], [171.116791, 9944.975586], [173.133057, 5752.207031], [175.110947, 3097.025879], [183.115997, 5422.868652], [185.132645, 5077.956543], [211.146423, 3867.257324], [213.163727, 7591.953613], [227.143234, 3904.636719], [227.179169, 3547.605713], [237.164307, 4134.11084], [239.17746, 4663.771973], [247.169724, 3945.602295], [254.202072, 4121.043945], [273.184509, 4136.114258], [299.201263, 4268.902344], [313.215576, 3726.737061], [319.243927, 5705.298828], [337.251465, 4529.955078], [355.263611, 19280.753906], [382.696777, 3240.604248], [474.298584, 4472.882812], [492.307831, 6472.25293], [532.302917, 41909.535156], [589.323669, 5093.978516], [607.334534, 424435.78125]], "ms2_explained_intensity": 0.4257}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "611.369000", "EXACTMASS": "610.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C35H50N2O7/c1-18(4-9-31(41)42)24-6-7-25-32-26(16-30(40)35(24,25)3)34(2)11-10-21(13-20(34)14-29(32)39)37-28(33(43)44)12-19-17-36-27-8-5-22(38)15-23(19)27/h5,8,15,17-18,20-21,24-26,28-30,32,36-40H,4,6-7,9-14,16H2,1-3H3,(H,41,42)(H,43,44)/t18-,20+,21?,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341913", "EXTRACTSCAN": "246", "SCANS": "246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "246", "FORMULA": "C35H50N2O7", "INCHIAUX": "CJLOIDWFEQVNDL-BNVDJBKISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-0w29-1891002000-4f8b7d8e3491fcbbc0bf"}, "peaks": [[51.36412, 2450.472656], [60.094841, 2729.223877], [67.92955, 12451.114258], [79.054619, 3405.101562], [81.070343, 7077.916504], [83.085709, 3710.714844], [90.4823, 2958.447998], [91.054512, 3828.979248], [92.551201, 32294.005859], [93.070251, 8553.272461], [95.085533, 14534.253906], [99.013298, 2954.451172], [101.060242, 3392.448242], [105.070412, 19400.392578], [107.085632, 10411.518555], [119.085564, 18678.582031], [120.080261, 3895.24707], [121.101097, 11048.644531], [131.085358, 17020.556641], [132.080292, 5351.0625], [133.101028, 15341.412109], [134.060043, 29261.248047], [135.116867, 4159.3125], [143.085373, 13295.250977], [145.101196, 35882.109375], [147.116791, 18824.822266], [148.075455, 58825.785156], [148.46669, 3595.925293], [149.131897, 5120.594727], [157.101196, 20034.207031], [158.059402, 9887.158203], [159.067963, 3790.694336], [159.116745, 25865.109375], [160.064697, 4042.724854], [160.07579, 39489.238281], [161.132111, 11785.878906], [162.054749, 166551.25], [162.068497, 7806.185547], [169.100464, 4574.329102], [171.116547, 16688.742188], [171.487564, 3657.587158], [173.132095, 13109.667969], [175.086731, 8475.829102], [183.11647, 13502.34668], [185.132401, 14816.874023], [186.054886, 17322.433594], [187.147873, 3669.64502], [195.13768, 3381.872559], [197.132324, 8655.283203], [199.148254, 22575.097656], [201.163773, 5814.553223], [204.065369, 441348.4375], [209.132629, 7589.074707], [211.147156, 11704.337891], [213.16333, 16867.394531], [215.178726, 7648.65332], [221.091766, 126246.132812], [225.163589, 6907.489746], [227.142868, 7645.618652], [227.179169, 7830.746094], [235.147232, 4518.25], [239.179108, 17810.0], [245.152359, 10926.59375], [247.169662, 6417.483887], [254.202713, 9613.104492], [261.18454, 3661.684326], [271.169098, 4877.211914], [273.184021, 6748.992188], [296.330383, 3247.531738], [311.199615, 4834.085938], [319.242065, 4767.124512], [353.246185, 12166.19043], [355.262817, 78576.960938], [372.289673, 6758.713867], [382.271729, 3715.286133], [408.30954, 12604.713867], [428.279785, 38882.992188], [446.290863, 8782.204102], [464.3013, 9359.831055], [565.366821, 4928.914551], [575.350098, 15395.527344], [593.356323, 25162.171875], [611.368652, 211544.25], [611.470398, 5483.029297]], "ms2_explained_intensity": 0.8556}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "611.369000", "EXACTMASS": "610.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C35H50N2O7/c1-18(4-9-31(41)42)24-6-7-25-32-26(16-30(40)35(24,25)3)34(2)11-10-21(13-20(34)14-29(32)39)37-28(33(43)44)12-19-17-36-27-8-5-22(38)15-23(19)27/h5,8,15,17-18,20-21,24-26,28-30,32,36-40H,4,6-7,9-14,16H2,1-3H3,(H,41,42)(H,43,44)/t18-,20+,21?,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341914", "EXTRACTSCAN": "247", "SCANS": "247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "247", "FORMULA": "C35H50N2O7", "INCHIAUX": "CJLOIDWFEQVNDL-BNVDJBKISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-0udi-0791000000-63316b5baad39d77ed21"}, "peaks": [[51.015419, 15444.52832], [51.017441, 4045.76709], [55.055111, 47050.164062], [55.272179, 7657.665527], [59.049789, 7966.074707], [67.054993, 58122.640625], [67.925713, 7486.506836], [67.929642, 56357.769531], [69.07074, 24596.923828], [77.039253, 11980.636719], [79.050598, 8116.237793], [79.05484, 90823.203125], [81.070488, 162410.28125], [83.049431, 19333.556641], [83.086037, 49711.332031], [85.065437, 40128.023438], [85.668472, 5218.473145], [88.157387, 4972.781738], [89.668083, 5189.033203], [89.948151, 4932.003906], [91.054718, 106724.65625], [92.54789, 10834.450195], [92.55426, 15518.640625], [93.064491, 5002.04834], [93.070343, 156228.296875], [95.050003, 10545.1875], [95.085991, 212093.5625], [97.064957, 10302.158203], [97.100983, 5546.225098], [99.044472, 41784.539062], [99.080643, 8929.254883], [101.060143, 82720.585938], [103.054802, 8928.884766], [105.063049, 11443.273438], [105.07019, 289464.21875], [105.076736, 3712.439697], [106.065369, 19054.746094], [107.085823, 288137.875], [107.093353, 8937.277344], [109.064941, 28462.095703], [109.094307, 6550.429199], [109.101433, 132619.890625], [111.080429, 10267.46582], [115.054283, 33654.773438], [117.057579, 9767.693359], [117.069946, 76020.21875], [117.932411, 5030.355469], [119.085663, 344390.8125], [119.094383, 13177.657227], [120.081001, 10221.948242], [121.064873, 9922.9375], [121.101273, 168609.109375], [123.08078, 42807.738281], [123.116882, 34593.472656], [125.095688, 9616.018555], [127.075172, 23127.107422], [128.062271, 15024.637695], [129.069824, 45295.144531], [130.065201, 9837.716797], [130.07753, 15728.095703], [131.048676, 14272.310547], [131.085464, 247645.03125], [132.080719, 67729.273438], [133.052444, 17475.996094], [133.064362, 14447.231445], [133.101089, 291135.8125], [133.109589, 4853.915039], [134.059937, 477005.78125], [134.068619, 8649.668945], [135.079956, 20984.978516], [135.116684, 135531.015625], [137.095795, 21400.658203], [139.075027, 8215.399414], [141.069534, 11597.307617], [141.090683, 14729.582031], [142.065201, 10355.023438], [142.077286, 25134.183594], [143.075043, 5574.871582], [143.085373, 178177.953125], [144.055222, 6446.894043], [144.093674, 31206.40625], [145.101028, 531429.4375], [145.109619, 9922.477539], [145.112808, 9992.791016], [146.059875, 36632.367188], [146.108902, 8573.654297], [147.080109, 11729.166992], [147.116653, 368027.25], [147.126465, 6931.933105], [148.075485, 396720.75], [149.095978, 36398.832031], [149.132309, 65256.113281], [151.111694, 9201.767578], [153.090683, 12099.158203], [155.085495, 38111.847656], [156.093582, 12481.785156], [157.101059, 280625.15625], [158.059921, 151397.09375], [158.108734, 16824.951172], [159.043228, 8171.126465], [159.06778, 61971.636719], [159.079926, 10864.303711], [159.103226, 12305.736328], [159.116638, 441688.6875], [159.126373, 8643.124023], [160.038773, 22202.125], [160.07547, 509393.09375], [160.124954, 8284.226562], [161.095627, 14073.111328], [161.132294, 190723.953125], [162.026108, 17435.216797], [162.054733, 2242289.25], [162.08226, 14281.980469], [163.059799, 6785.808105], [163.11145, 20543.193359], [163.147369, 24904.71875], [165.090607, 9070.238281], [165.126999, 11584.165039], [167.085007, 9427.958008], [167.106232, 22500.474609], [168.093307, 8262.246094], [169.100983, 86189.492188], [170.108444, 16615.164062], [171.081085, 5693.949707], [171.116501, 211965.875], [172.124283, 16265.189453], [173.095337, 12072.419922], [173.117569, 9276.942383], [173.132462, 169238.0625], [175.086609, 180135.296875], [175.110367, 28462.796875], [175.147812, 58845.960938], [176.07048, 17343.25], [177.090637, 10285.796875], [177.127045, 25536.019531], [179.106949, 12640.538086], [181.100845, 23441.005859], [181.121964, 34467.933594], [182.10817, 9733.115234], [183.116608, 145932.8125], [183.132324, 5362.686035], [184.124664, 15188.708008], [185.09671, 25485.796875], [185.132278, 280815.0], [185.158936, 10139.365234], [186.054764, 234105.84375], [186.068481, 3957.907471], [186.139679, 30345.931641], [187.111359, 19112.341797], [187.147736, 119705.609375], [189.126724, 19947.615234], [189.163223, 20056.341797], [191.106781, 26333.931641], [191.142944, 8830.504883], [193.122009, 42350.898438], [194.107864, 10567.542969], [195.116592, 24855.619141], [195.137817, 32567.052734], [196.124237, 28471.958984], [197.132385, 107326.5625], [197.149765, 3714.941162], [198.139404, 19485.179688], [199.128922, 8565.568359], [199.147858, 361831.90625], [199.166702, 10939.886719], [199.176102, 6898.94043], [200.154602, 10875.707031], [201.126312, 6888.075684], [201.163681, 84865.140625], [203.106262, 5438.040039], [203.142838, 17744.949219], [203.18071, 7576.358398], [204.025009, 45038.210938], [204.065353, 7067558.5], [204.096237, 42238.4375], [204.105148, 40769.46875], [204.139984, 8064.752441], [205.067841, 21076.730469], [205.121872, 20919.273438], [207.119629, 8490.805664], [207.138092, 32948.050781], [209.132492, 143405.0], [209.151703, 7062.392578], [210.139496, 19483.375], [211.127808, 9869.889648], [211.147797, 144912.78125], [212.155075, 18310.748047], [213.127945, 14927.630859], [213.163467, 315301.46875], [214.169357, 10342.1875], [215.143387, 15909.787109], [215.17926, 69549.523438], [219.138931, 9500.333008], [221.04747, 17701.302734], [221.091766, 2729388.0], [221.142181, 5702.290527], [221.152206, 32918.636719], [222.095291, 6332.271484], [223.148148, 48088.171875], [223.167603, 8234.870117], [224.156418, 4895.629883], [225.163315, 100828.75], [226.136627, 6123.175293], [227.143433, 145965.015625], [227.178696, 196889.734375], [229.158798, 32085.580078], [229.194855, 13954.722656], [231.138168, 7007.673828], [231.173691, 10285.577148], [233.153122, 12529.436523], [235.147476, 11875.49707], [235.169586, 19533.984375], [237.1633, 58132.96875], [239.17894, 310465.78125], [241.157928, 31657.228516], [241.195007, 73946.0625], [243.17424, 18563.25], [245.153137, 172559.546875], [247.168839, 117374.460938], [249.162109, 11717.12793], [249.184921, 14122.337891], [251.178955, 18336.408203], [252.187317, 9640.749023], [253.194946, 24609.912109], [254.202744, 155579.546875], [255.173508, 22578.011719], [255.21019, 51915.863281], [259.168915, 118430.953125], [261.184875, 81903.226562], [263.179474, 13520.410156], [273.184021, 90711.757812], [275.19986, 10605.496094], [277.196411, 7085.570801], [285.18335, 12181.585938], [287.199219, 27010.205078], [291.210632, 7616.095215], [293.225098, 12042.947266], [295.204498, 11691.246094], [299.200134, 14536.040039], [301.214172, 9834.107422], [309.221344, 7782.127441], [309.2565, 10831.698242], [313.216797, 11875.109375], [319.241028, 95643.65625], [321.221436, 5957.092773], [337.252228, 93035.890625], [353.246368, 77095.820312], [355.171204, 7598.537109], [355.262604, 1409691.5], [356.268219, 11215.079102], [373.273346, 16706.710938], [428.279419, 20587.171875], [446.287537, 20044.884766], [464.300446, 47098.882812], [575.344666, 11822.397461], [593.356323, 17302.332031], [597.103455, 6239.416992], [611.368347, 1029337.375], [612.369324, 12883.350586]], "ms2_explained_intensity": 0.9453}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.379000", "EXACTMASS": "521.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H51NO6/c1-18(8-11-27(36)37)21-9-10-22-28-23(17-25(33)30(21,22)3)29(2)13-12-20(15-19(29)16-24(28)32)31-14-6-4-5-7-26(34)35/h18-25,28,31-33H,4-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24-,25+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341915", "EXTRACTSCAN": "248", "SCANS": "248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "248", "FORMULA": "C30H51NO6", "INCHIAUX": "ZMINVDDIPCIJAQ-SAQLWGHQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1920080000-3aa6bf75874beecef01a"}, "peaks": [[54.039371, 71457.15625], [55.055, 91977.546875], [55.315578, 41789.613281], [56.040588, 101880.984375], [58.03878, 154590.96875], [58.041939, 1090472.625], [58.690979, 41328.304688], [67.054893, 135048.046875], [69.070641, 368250.875], [73.065208, 49320.757812], [78.443901, 49834.289062], [79.054733, 412571.1875], [81.070511, 332868.78125], [83.049828, 64709.136719], [83.086067, 149295.953125], [85.065247, 101882.414062], [91.054733, 162963.109375], [92.5494, 355630.65625], [92.555817, 141283.484375], [93.070442, 343342.5], [95.085922, 439155.25], [96.081207, 248586.140625], [97.065163, 309065.1875], [100.385239, 55853.335938], [101.059937, 187910.75], [105.070107, 673444.0], [107.085854, 615655.375], [109.101433, 289737.3125], [114.083221, 81511.679688], [114.09156, 3483413.0], [115.075882, 435361.9375], [117.070137, 97628.765625], [119.085587, 686744.3125], [121.101219, 367789.90625], [123.080292, 85437.578125], [129.070068, 140110.5], [130.592041, 102120.046875], [131.085632, 591683.5625], [132.101837, 6398388.5], [133.101105, 592573.125], [135.11705, 283941.28125], [137.096619, 65712.390625], [143.085297, 321353.875], [144.093185, 86469.6875], [145.101028, 1198351.0], [147.116669, 913392.125], [149.095993, 66606.648438], [149.13269, 170474.828125], [149.608734, 50446.269531], [157.100906, 610042.75], [159.116669, 998084.375], [161.132462, 402146.9375], [163.11171, 86905.210938], [169.100922, 136608.796875], [171.116699, 520632.84375], [173.132523, 307229.4375], [175.110519, 73682.960938], [175.148376, 117370.726562], [181.102539, 76920.265625], [183.116714, 331577.9375], [185.132278, 602881.4375], [187.147934, 230238.421875], [193.122253, 76139.992188], [195.136917, 74352.296875], [196.123276, 61994.449219], [197.13237, 244278.796875], [199.147797, 867092.8125], [201.163635, 163791.25], [207.138275, 92744.039062], [209.132507, 203514.203125], [211.147598, 260892.421875], [213.163284, 662962.4375], [215.179199, 197326.359375], [219.136536, 59941.738281], [221.153305, 74634.046875], [223.148712, 88085.34375], [225.163513, 177173.90625], [227.143326, 224808.359375], [227.179108, 495864.15625], [229.15596, 77438.546875], [237.163834, 130319.804688], [239.178909, 923145.25], [241.157715, 65328.238281], [241.194794, 185441.203125], [245.154236, 359426.65625], [247.169373, 105450.5], [253.194427, 54777.929688], [254.203278, 361139.375], [255.174103, 82557.273438], [255.209747, 105052.132812], [259.168243, 111556.039062], [261.185028, 157888.15625], [273.184967, 163076.40625], [299.199493, 59236.953125], [313.216827, 91354.320312], [319.243683, 103759.78125], [337.252014, 139625.609375], [355.26236, 1794172.5], [355.304138, 106154.015625], [373.403595, 54408.640625], [486.356628, 1312782.875], [504.291718, 82309.03125], [504.367371, 1608051.625], [522.216187, 150130.90625], [522.378418, 20417724.0], [523.380371, 102128.617188]], "ms2_explained_intensity": 0.6082}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.379000", "EXACTMASS": "521.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H51NO6/c1-18(8-11-27(36)37)21-9-10-22-28-23(17-25(33)30(21,22)3)29(2)13-12-20(15-19(29)16-24(28)32)31-14-6-4-5-7-26(34)35/h18-25,28,31-33H,4-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24-,25+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341916", "EXTRACTSCAN": "249", "SCANS": "249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "249", "FORMULA": "C30H51NO6", "INCHIAUX": "ZMINVDDIPCIJAQ-SAQLWGHQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1921050000-9684e8edf30ecfe5327a"}, "peaks": [[55.055019, 22044.998047], [58.038681, 23464.255859], [58.04192, 162327.484375], [62.66539, 8749.486328], [67.055008, 23039.923828], [68.33271, 13360.300781], [69.070511, 60799.890625], [74.865128, 8612.439453], [78.375633, 9019.325195], [78.775963, 10377.143555], [79.05481, 88312.039062], [81.070473, 86443.5625], [85.06517, 18607.810547], [91.054703, 37902.664062], [92.551361, 62048.320312], [93.070412, 72710.023438], [95.086082, 111744.28125], [96.081207, 43535.9375], [97.065201, 32547.966797], [97.531502, 9787.286133], [99.04409, 12049.780273], [101.059883, 35900.015625], [105.070183, 124862.609375], [107.085777, 148606.859375], [109.065041, 26299.285156], [109.101547, 76949.890625], [114.083267, 19703.140625], [114.091568, 506922.8125], [115.075737, 67258.460938], [117.069977, 31111.994141], [119.085663, 169340.296875], [121.101479, 74464.007812], [123.080353, 17671.412109], [129.069839, 27490.105469], [130.591309, 11281.211914], [131.085648, 110353.859375], [132.101852, 1399949.375], [133.101013, 146796.65625], [135.116959, 68233.523438], [143.08548, 94675.046875], [145.101166, 234378.8125], [147.116776, 185012.6875], [149.0961, 17399.466797], [149.132492, 29075.208984], [155.085815, 14929.707031], [157.100967, 132657.421875], [159.116653, 243006.296875], [161.132523, 124519.84375], [163.111023, 13159.842773], [163.147476, 15142.126953], [167.107178, 12761.291992], [169.101089, 48481.683594], [171.116577, 115576.078125], [173.132355, 84444.375], [175.110992, 19727.333984], [175.148148, 20287.386719], [177.127762, 14642.242188], [179.106934, 15566.24707], [181.123016, 13684.435547], [183.116653, 72789.929688], [185.095535, 14215.539062], [185.132263, 160744.96875], [186.139343, 13818.124023], [187.112106, 15150.745117], [187.148178, 76922.539062], [191.10733, 15826.171875], [193.12204, 35774.34375], [195.116638, 16150.838867], [195.137787, 14065.515625], [196.12384, 16389.580078], [197.131287, 54304.96875], [199.147903, 236393.296875], [201.164062, 32518.962891], [207.138214, 21622.511719], [209.1315, 63329.058594], [211.148026, 91038.53125], [213.163193, 185852.921875], [215.179718, 47923.714844], [221.15387, 24220.064453], [223.149643, 22111.056641], [225.164078, 53036.664062], [227.142883, 74007.265625], [227.178787, 110031.257812], [229.158768, 43984.445312], [233.153641, 17397.632812], [237.163269, 18941.658203], [239.179245, 142923.96875], [241.195023, 41592.933594], [243.174072, 12629.426758], [245.152847, 121613.992188], [247.169418, 80248.507812], [253.194824, 21649.375], [254.202133, 90073.640625], [255.174423, 20778.623047], [255.210632, 40345.183594], [259.167847, 71583.578125], [261.185242, 51942.78125], [263.179443, 16653.769531], [273.183197, 54160.28125], [295.205475, 16971.191406], [313.215179, 14243.689453], [315.733734, 12236.994141], [319.241394, 45010.394531], [327.148865, 11764.311523], [337.251678, 36542.546875], [355.26236, 794046.1875], [386.329987, 12587.022461], [479.375671, 14819.585938], [486.359436, 20290.023438], [522.378418, 3040063.0]], "ms2_explained_intensity": 0.7079}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.400000", "EXACTMASS": "578.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O7/c1-18(8-11-28(38)39)22-9-10-23-29-24(17-27(37)32(22,23)4)31(3)13-12-21(15-20(31)16-26(29)36)33-14-6-5-7-25(30(40)41)34-19(2)35/h18,20-27,29,33,36-37H,5-17H2,1-4H3,(H,34,35)(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25+,26-,27+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341917", "EXTRACTSCAN": "250", "SCANS": "250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "250", "FORMULA": "C32H54N2O7", "INCHIAUX": "ITYRTTGQXWGEPP-KFMOJLLZSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][O][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-2910070000-3c9a245f72f5d6ee5fdb"}, "peaks": [[60.375111, 79926.132812], [62.376202, 65166.367188], [64.374092, 65109.746094], [64.377647, 515752.8125], [67.054901, 93692.953125], [69.07058, 43260.960938], [72.209572, 33252.316406], [79.054657, 97373.476562], [80.226936, 39795.722656], [80.24836, 35512.164062], [81.070457, 196327.125], [84.081337, 1297340.75], [85.065201, 53113.425781], [91.054993, 82782.539062], [92.548187, 141953.953125], [92.554741, 164936.078125], [93.070312, 160642.375], [95.085953, 288887.4375], [99.044563, 53529.46875], [101.059883, 100059.289062], [101.107697, 79656.421875], [105.070297, 280397.21875], [107.085854, 318402.71875], [109.101402, 167354.796875], [112.075981, 73385.882812], [117.070152, 134608.703125], [119.085739, 427293.5625], [121.100983, 220378.90625], [123.080612, 42268.363281], [126.09153, 327471.5625], [128.070526, 130696.203125], [129.070404, 55620.65625], [129.102264, 2286562.0], [129.112167, 95131.390625], [130.086319, 600785.875], [131.085236, 250493.15625], [133.100967, 317289.46875], [135.117004, 155860.21875], [143.085159, 189196.34375], [145.101059, 642213.8125], [147.114792, 433741.96875], [149.132614, 54931.027344], [153.102188, 216568.859375], [155.085693, 60661.496094], [157.101242, 300593.28125], [159.116745, 530678.3125], [161.132523, 195700.1875], [163.110764, 46225.605469], [169.101181, 74349.265625], [171.115005, 436115.71875], [172.096573, 198862.046875], [173.13208, 256900.109375], [175.148209, 79072.546875], [181.102005, 46861.6875], [183.116974, 154983.375], [185.132202, 369279.0625], [187.148117, 145553.65625], [189.108521, 53913.914062], [189.123199, 2980613.75], [189.161743, 48073.570312], [194.434464, 41295.75], [195.116638, 51319.207031], [197.132492, 115455.601562], [199.14798, 370349.5625], [201.164017, 82648.546875], [209.132889, 131260.03125], [209.215576, 40585.769531], [211.148376, 130188.132812], [212.156143, 46933.089844], [213.163193, 360360.40625], [215.17984, 42637.5], [225.164032, 92441.9375], [227.142242, 161989.125], [227.178558, 242173.1875], [237.164566, 46419.359375], [239.179153, 368092.625], [241.195175, 56593.558594], [245.153717, 245090.859375], [247.169006, 108134.578125], [254.203491, 248899.03125], [255.174606, 48900.167969], [255.210098, 58347.816406], [259.168854, 58902.992188], [273.184906, 85312.882812], [274.868408, 42183.953125], [279.904205, 41059.148438], [313.214905, 65030.921875], [319.243164, 99172.59375], [337.251923, 57071.359375], [355.262787, 826612.0625], [456.340088, 65027.492188], [543.378357, 1431681.75], [561.388611, 1440503.625], [579.39978, 9358568.0]], "ms2_explained_intensity": 0.6495}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.400000", "EXACTMASS": "578.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O7/c1-18(8-11-28(38)39)22-9-10-23-29-24(17-27(37)32(22,23)4)31(3)13-12-21(15-20(31)16-26(29)36)33-14-6-5-7-25(30(40)41)34-19(2)35/h18,20-27,29,33,36-37H,5-17H2,1-4H3,(H,34,35)(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25+,26-,27+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341918", "EXTRACTSCAN": "251", "SCANS": "251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "251", "FORMULA": "C32H54N2O7", "INCHIAUX": "ITYRTTGQXWGEPP-KFMOJLLZSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][O][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-1910050000-8e7fa3f316d28fb672dd"}, "peaks": [[55.055161, 10615.086914], [64.374062, 18878.431641], [64.377663, 125183.773438], [67.054932, 27956.919922], [75.667709, 9646.334961], [79.05452, 25954.628906], [81.070374, 44866.195312], [84.081337, 314022.90625], [85.06543, 19171.623047], [91.054543, 30764.625], [92.549919, 85710.109375], [92.556213, 23375.912109], [93.070442, 53440.222656], [95.085732, 63781.839844], [97.339867, 9829.704102], [101.060181, 11165.182617], [101.107582, 28834.378906], [105.069939, 63845.664062], [107.085762, 86188.265625], [109.101257, 33052.25], [117.069901, 9711.167969], [119.085678, 98063.367188], [121.101181, 30703.066406], [123.080544, 20532.681641], [123.116737, 20752.931641], [126.091454, 65430.050781], [129.092331, 13548.319336], [129.102203, 575436.1875], [129.112183, 13505.768555], [130.085983, 177824.53125], [131.085251, 81558.734375], [133.101044, 103275.054688], [135.117004, 25489.980469], [143.085693, 42960.957031], [145.100998, 166166.609375], [147.115982, 142286.6875], [153.101883, 61151.359375], [157.10112, 82667.40625], [159.11676, 132360.328125], [161.132462, 50234.144531], [169.101227, 30870.994141], [171.114334, 106004.320312], [172.096558, 58821.066406], [173.132614, 53173.84375], [175.148514, 15924.654297], [183.116684, 41961.003906], [185.096848, 11971.805664], [185.132019, 78679.351562], [187.148148, 21270.591797], [189.123199, 1216475.375], [197.132401, 32901.695312], [199.147888, 122982.375], [201.163406, 24569.435547], [209.132858, 33783.851562], [211.147232, 50899.453125], [213.162979, 96386.585938], [215.178772, 14424.541992], [225.163269, 26153.181641], [227.142471, 46440.601562], [227.179642, 48299.804688], [229.158142, 12643.602539], [237.163513, 12642.792969], [239.178864, 84059.804688], [241.195236, 19517.363281], [245.15419, 41328.53125], [247.168793, 41261.351562], [254.202515, 48225.433594], [259.169556, 28628.089844], [261.186005, 27903.84375], [273.184326, 27918.537109], [337.251099, 24000.28125], [355.262512, 304685.5625], [395.265228, 11326.503906], [450.626465, 10853.77832], [490.662842, 11563.842773], [499.848816, 12567.43457], [543.379822, 108297.351562], [561.388062, 122827.5625], [579.399597, 2351029.25], [580.399048, 16066.125]], "ms2_explained_intensity": 0.6757}, {"metadata": {"COMPOUND_NAME": "Amphetamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "526.389000", "EXACTMASS": "525.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C33H51NO4/c1-20(10-13-30(37)38)25-11-12-26-31-27(19-29(36)33(25,26)4)32(3)15-14-24(17-23(32)18-28(31)35)34-21(2)16-22-8-6-5-7-9-22/h5-9,20-21,23-29,31,34-36H,10-19H2,1-4H3,(H,37,38)/t20-,21?,23+,24?,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341919", "EXTRACTSCAN": "252", "SCANS": "252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "252", "FORMULA": "C33H51NO4", "INCHIAUX": "CNWOIMVQAPZOGU-KTIXFMDCSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-05r9-2921030000-5bbd44c2cb518817dbda"}, "peaks": [[55.05505, 19921.253906], [57.810799, 11541.420898], [58.487499, 101317.953125], [63.999439, 10450.350586], [67.054817, 24145.816406], [67.406219, 10403.109375], [69.070198, 19403.972656], [69.183853, 11716.390625], [79.054626, 44342.796875], [81.07048, 92038.695312], [83.086403, 24741.060547], [84.081337, 37053.863281], [85.065163, 13995.504883], [91.054703, 612669.6875], [91.059464, 8590.286133], [92.553436, 50978.359375], [93.070251, 96587.671875], [95.085869, 120980.25], [97.101837, 12505.505859], [98.263969, 14030.296875], [99.044701, 22019.205078], [101.059883, 44145.308594], [105.070107, 148669.8125], [107.085747, 166474.90625], [109.10141, 81850.71875], [117.070084, 35787.414062], [119.076889, 23161.085938], [119.085632, 1023541.875], [119.094467, 24846.982422], [121.101173, 61976.222656], [123.08033, 16343.676758], [123.11657, 22492.412109], [129.069809, 38840.90625], [130.07782, 13438.688477], [130.085999, 69276.1875], [131.085434, 136193.1875], [133.100906, 136320.4375], [135.11673, 51390.453125], [136.111893, 1033358.75], [136.127441, 19051.154297], [142.077316, 14268.949219], [143.085419, 56858.078125], [145.100967, 318742.0625], [147.116684, 214295.75], [149.095474, 18162.902344], [149.132446, 37634.46875], [157.101044, 154565.3125], [159.116714, 235848.15625], [161.132019, 114341.617188], [163.111557, 16431.714844], [169.101059, 57612.664062], [171.116379, 120997.09375], [173.132294, 134275.21875], [175.147827, 22129.423828], [181.12204, 21867.050781], [183.116577, 86378.34375], [185.132416, 161276.8125], [187.148117, 77183.234375], [193.12178, 23114.867188], [195.11824, 16254.826172], [197.132706, 44799.597656], [199.147934, 224846.890625], [201.164062, 36387.96875], [207.137634, 15135.21875], [209.132141, 71460.96875], [211.147568, 79895.5], [213.163635, 176646.25], [215.179489, 36400.609375], [219.139099, 15443.525391], [221.153076, 29181.064453], [223.148529, 20185.28125], [225.163208, 65638.140625], [227.143097, 71047.390625], [227.178558, 112833.25], [229.158295, 26797.710938], [233.154938, 18999.828125], [237.163559, 32287.408203], [239.179184, 163926.59375], [241.15921, 20824.439453], [241.194519, 44018.386719], [243.174042, 14623.273438], [245.152878, 129540.179688], [247.169037, 101648.414062], [249.185928, 18482.0625], [254.203339, 89553.515625], [255.175186, 21127.792969], [255.210022, 24834.34375], [259.168732, 62982.703125], [261.184784, 33856.472656], [273.184296, 62440.273438], [309.259369, 18602.875], [319.241333, 71899.890625], [337.252167, 50335.113281], [355.262482, 838126.3125], [403.140259, 12712.650391], [526.388367, 2010192.5]], "ms2_explained_intensity": 0.7935}, {"metadata": {"COMPOUND_NAME": "Amphetamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "526.389000", "EXACTMASS": "525.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C33H51NO4/c1-20(10-13-30(37)38)25-11-12-26-31-27(19-29(36)33(25,26)4)32(3)15-14-24(17-23(32)18-28(31)35)34-21(2)16-22-8-6-5-7-9-22/h5-9,20-21,23-29,31,34-36H,10-19H2,1-4H3,(H,37,38)/t20-,21?,23+,24?,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341920", "EXTRACTSCAN": "253", "SCANS": "253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "253", "FORMULA": "C33H51NO4", "INCHIAUX": "CNWOIMVQAPZOGU-KTIXFMDCSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-004i-2910070000-773de1258f079194e3a0"}, "peaks": [[51.856609, 2295.562988], [55.74395, 2221.009521], [57.139099, 2641.692383], [58.48436, 6193.665039], [58.48748, 25577.21875], [60.206039, 3005.389648], [67.055153, 3465.391602], [79.054787, 4793.04541], [81.070396, 8530.37207], [91.054703, 112372.367188], [92.553757, 11332.734375], [93.070297, 9741.30957], [95.085953, 11688.46582], [101.060066, 4831.461914], [105.070374, 14336.636719], [107.085968, 17956.220703], [109.101418, 4533.760742], [117.06881, 2922.914795], [119.085609, 161053.3125], [119.09446, 3264.201904], [121.101303, 10183.256836], [123.080406, 3687.500244], [129.069824, 3621.609619], [131.085678, 15153.960938], [133.101059, 12306.488281], [135.116241, 7140.370117], [136.111908, 138739.09375], [136.122391, 6813.626465], [143.085571, 9372.243164], [145.101059, 31417.457031], [147.116562, 22651.970703], [157.101181, 15492.311523], [159.116745, 26625.251953], [159.262955, 2996.9646], [161.132401, 13073.077148], [169.100754, 4634.73877], [171.116623, 13072.558594], [173.132538, 9345.946289], [183.117645, 7274.944824], [185.131989, 14463.466797], [187.147659, 6224.294434], [197.132156, 3699.487061], [197.786163, 2890.642822], [199.148209, 23653.527344], [201.163757, 3282.25293], [209.133026, 6285.008301], [211.147751, 6428.974121], [213.162918, 19088.068359], [215.179886, 4344.446777], [225.163315, 4950.101074], [227.142487, 7671.277832], [227.179413, 13938.132812], [239.17749, 16370.733398], [241.193909, 3402.770508], [245.15358, 4854.616699], [247.169739, 5115.134277], [254.203278, 12830.333984], [261.185272, 4402.338379], [273.185364, 4743.009766], [331.724365, 3415.239258], [337.250793, 4145.961914], [355.262726, 47557.105469], [508.380829, 8178.57373], [526.388245, 499995.75]], "ms2_explained_intensity": 0.6177}, {"metadata": {"COMPOUND_NAME": "Anserine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "631.407000", "EXACTMASS": "630.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C34H54N4O7/c1-19(5-8-30(42)43)23-6-7-24-31-25(16-28(40)34(23,24)3)33(2)11-9-21(13-20(33)14-27(31)39)36-12-10-29(41)37-26(32(44)45)15-22-17-35-18-38(22)4/h17-21,23-28,31,36,39-40H,5-16H2,1-4H3,(H,37,41)(H,42,43)(H,44,45)/t19-,20+,21?,23-,24+,25+,26+,27-,28+,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341921", "EXTRACTSCAN": "254", "SCANS": "254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "254", "FORMULA": "C34H54N4O7", "INCHIAUX": "KJFHSOHYSUJEIX-HXLQYJSFSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Branch1][Ring2][Ring2][C][C]", "SPLASH": "splash10-01x3-1960004000-7cb01b0b2c88f1ad15a2"}, "peaks": [[55.05505, 5980.323242], [55.886711, 3097.474365], [59.831089, 3271.69873], [65.637863, 3568.773926], [66.153473, 8508.288086], [66.77787, 3339.915771], [67.054657, 11963.529297], [68.050018, 7546.853516], [68.1548, 14671.331055], [69.039459, 3997.614746], [69.070282, 4157.342285], [70.155991, 58290.480469], [79.054649, 10203.020508], [81.070396, 26533.0625], [83.060928, 6204.208984], [83.086082, 8643.412109], [91.054558, 11694.209961], [92.550667, 19502.597656], [93.070389, 23673.667969], [95.060722, 17466.445312], [95.085869, 34223.574219], [96.068573, 52214.753906], [97.076424, 26352.396484], [99.044006, 6805.611328], [101.059929, 14168.829102], [101.982521, 3408.288818], [105.070251, 41102.171875], [107.085831, 35983.140625], [109.076271, 509832.65625], [109.082703, 7546.461426], [109.101173, 21396.306641], [110.071533, 7703.522949], [117.070267, 9616.287109], [119.085693, 48564.207031], [121.101334, 22468.513672], [123.079971, 7248.692383], [124.086807, 44952.875], [125.070717, 11308.994141], [126.093277, 6556.510254], [126.102547, 163149.8125], [127.074654, 4271.134766], [129.069611, 11008.064453], [131.085785, 36055.65625], [133.100998, 35944.214844], [135.054855, 13478.859375], [135.080078, 4822.847656], [135.116486, 16963.425781], [138.102386, 3833.380859], [141.330246, 4288.814941], [143.085327, 28476.544922], [143.624756, 4135.711426], [144.093536, 4623.849609], [145.101028, 89448.328125], [147.116684, 39606.355469], [148.086472, 5935.851562], [149.132706, 5599.291016], [150.102417, 46093.582031], [152.081436, 9127.083008], [153.065659, 145888.40625], [153.091125, 4132.056152], [155.085464, 11341.316406], [157.100845, 56158.242188], [159.11647, 54179.101562], [161.13295, 23454.121094], [163.148193, 4613.331055], [166.097275, 27479.705078], [168.112976, 119729.65625], [169.100861, 18541.316406], [170.070877, 5564.019531], [170.092178, 370395.8125], [170.104919, 4959.504883], [171.116776, 37876.285156], [172.123505, 5072.368652], [173.132095, 24483.445312], [175.111511, 7360.669922], [175.147415, 5604.59375], [179.129044, 16400.4375], [180.112869, 42379.429688], [183.116501, 33012.070312], [184.124191, 7638.741211], [185.13208, 44974.292969], [187.148193, 14652.451172], [189.127289, 4256.791016], [194.092331, 51336.269531], [196.071243, 6376.325684], [197.140152, 63683.914062], [198.141144, 6490.15625], [199.148071, 46300.9375], [201.162979, 9531.824219], [209.131958, 19046.335938], [211.14827, 20274.751953], [212.102676, 598437.5], [213.163528, 31056.238281], [215.179153, 4801.184082], [223.147018, 5008.257812], [224.102661, 143000.59375], [225.16362, 17323.757812], [227.14241, 14955.692383], [227.178452, 18314.162109], [229.159088, 5534.574219], [237.162964, 7600.59082], [239.17865, 45652.804688], [241.129059, 768848.0], [241.194519, 8753.425781], [245.153397, 25205.291016], [247.168991, 13801.415039], [251.179321, 5041.290039], [254.201889, 21551.195312], [255.210724, 8300.905273], [259.168793, 6171.964844], [261.188171, 4597.298828], [263.177765, 4473.161133], [273.185272, 7931.218262], [299.202118, 5635.217285], [311.198029, 8897.69043], [313.217163, 5260.577148], [319.239044, 5334.819824], [337.25235, 5529.40918], [353.248108, 7864.212891], [355.261902, 62783.835938], [384.289093, 50116.503906], [402.301575, 8759.950195], [595.287598, 9665.198242], [595.384033, 156045.734375], [613.395142, 243222.46875], [631.405396, 1020330.75], [632.411804, 13447.504883]], "ms2_explained_intensity": 0.8125}, {"metadata": {"COMPOUND_NAME": "Anserine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "631.408000", "EXACTMASS": "630.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C34H54N4O7/c1-19(5-8-30(42)43)23-6-7-24-31-25(16-28(40)34(23,24)3)33(2)11-9-21(13-20(33)14-27(31)39)36-12-10-29(41)37-26(32(44)45)15-22-17-35-18-38(22)4/h17-21,23-28,31,36,39-40H,5-16H2,1-4H3,(H,37,41)(H,42,43)(H,44,45)/t19-,20+,21?,23-,24+,25+,26+,27-,28+,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341922", "EXTRACTSCAN": "255", "SCANS": "255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "255", "FORMULA": "C34H54N4O7", "INCHIAUX": "KJFHSOHYSUJEIX-HXLQYJSFSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Branch1][Ring2][Ring2][C][C]", "SPLASH": "splash10-000x-1970004000-9e9a61db803c07473ca7"}, "peaks": [[51.677299, 2750.9375], [60.291061, 2761.496338], [64.113297, 3244.573486], [70.155899, 6787.792969], [92.548592, 12285.216797], [92.555183, 11027.488281], [96.069069, 3948.50415], [96.440071, 2667.831299], [99.556923, 3389.789551], [101.060799, 3429.192627], [102.82766, 2862.709717], [105.070229, 9574.037109], [106.065521, 4016.186523], [107.085487, 6420.618652], [109.07634, 40885.679688], [110.071877, 14962.135742], [119.085457, 7810.473633], [122.071457, 11767.936523], [123.055206, 5436.821777], [124.087051, 6987.02832], [125.271278, 2814.425781], [126.1026, 20401.009766], [133.10141, 5639.628418], [134.353943, 3167.370605], [135.278732, 3399.489258], [142.406509, 3935.381592], [145.101089, 13871.53418], [147.116425, 9063.860352], [150.1026, 3994.554932], [152.082001, 4664.847656], [153.065643, 12911.425781], [157.101425, 6827.953125], [159.117157, 7427.896484], [164.082535, 5370.883301], [168.112839, 7185.005859], [170.092392, 44838.320312], [171.117401, 4559.019043], [179.092255, 3510.379395], [180.076981, 11506.257812], [180.113831, 6756.814453], [181.108292, 11911.524414], [185.132782, 8662.833008], [194.103882, 9037.800781], [197.139648, 9616.010742], [199.148697, 7404.476074], [209.102844, 12837.407227], [212.102997, 30148.960938], [213.163651, 4549.751465], [224.101547, 20558.894531], [224.56041, 4166.084961], [227.178833, 3913.233154], [239.178574, 9493.385742], [241.109543, 3726.152832], [241.12912, 201183.109375], [241.154297, 6929.90918], [355.263275, 17686.845703], [442.149658, 3340.107422], [584.378357, 14516.472656], [595.384277, 5223.742188], [596.37262, 3582.260498], [613.395081, 34246.828125], [631.405823, 128877.945312]], "ms2_explained_intensity": 0.7796}, {"metadata": {"COMPOUND_NAME": "aspartame_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "685.405000", "EXACTMASS": "684.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C38H56N2O9/c1-21(10-13-32(43)44)25-11-12-26-34-27(19-31(42)38(25,26)3)37(2)15-14-24(17-23(37)18-30(34)41)39-28(20-33(45)46)35(47)40-29(36(48)49-4)16-22-8-6-5-7-9-22/h5-9,21,23-31,34,39,41-42H,10-20H2,1-4H3,(H,40,47)(H,43,44)(H,45,46)/t21-,23+,24?,25-,26+,27+,28?,29?,30-,31+,34+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341923", "EXTRACTSCAN": "256", "SCANS": "256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "256", "FORMULA": "C38H56N2O9", "INCHIAUX": "TZJQZEIJEWUTCW-CAJQCPPRSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-007t-1981000000-8c8d514f6fb59198c399"}, "peaks": [[55.14341, 5841.436523], [59.01395, 6019.695801], [67.054878, 14334.773438], [70.029419, 7990.42334], [76.155968, 8084.109375], [79.054718, 16944.701172], [81.070427, 23375.427734], [82.442383, 7222.760742], [83.085953, 13331.604492], [85.064796, 9056.539062], [88.039864, 46273.679688], [91.054657, 71388.796875], [92.547737, 15796.263672], [92.553909, 24131.076172], [93.070236, 35400.871094], [95.086143, 34588.488281], [99.044388, 9588.672852], [101.059753, 7611.516113], [103.05468, 8142.071777], [105.070183, 64924.675781], [107.085701, 43055.796875], [109.101479, 19892.138672], [117.069656, 16436.544922], [119.085617, 64067.5], [120.080887, 576741.0], [121.065041, 43461.886719], [121.101143, 31530.238281], [123.116348, 7861.97998], [129.069305, 8796.160156], [130.065063, 55124.902344], [131.048859, 15870.018555], [131.085297, 52225.289062], [133.101303, 56939.976562], [135.080338, 13021.459961], [135.116592, 26129.003906], [143.085556, 30444.84375], [144.08017, 13998.850586], [145.101028, 96077.203125], [147.092041, 8801.350586], [147.116486, 72981.304688], [149.132233, 10899.852539], [155.084915, 11689.795898], [157.064575, 17237.783203], [157.100861, 57988.082031], [159.116745, 81248.929688], [161.132294, 45127.46875], [163.075333, 33949.875], [163.111679, 8362.800781], [169.10112, 21158.640625], [171.116898, 46576.523438], [172.075226, 44800.25], [173.132584, 35623.511719], [175.086365, 177428.921875], [175.147888, 21579.683594], [180.085434, 13926.426758], [180.101669, 594442.875], [180.117966, 15676.765625], [182.05983, 27329.978516], [183.116608, 26514.314453], [185.132401, 52495.59375], [187.130157, 6358.875], [187.148499, 22716.787109], [189.101364, 10917.243164], [190.085815, 34914.890625], [196.123001, 9467.952148], [197.132797, 18961.488281], [199.147797, 65826.390625], [200.07048, 187592.0], [200.084824, 5377.202637], [201.162964, 10440.672852], [203.082352, 15508.838867], [209.132294, 27608.130859], [210.518219, 8154.076172], [211.1483, 23678.552734], [213.163437, 66839.070312], [215.178345, 10680.166992], [216.720642, 6948.305176], [217.097107, 56734.191406], [218.081985, 15797.310547], [221.151947, 8791.124023], [223.148392, 10515.056641], [225.163986, 17446.337891], [227.142746, 20679.533203], [227.177765, 37540.082031], [228.065842, 18494.349609], [235.082657, 14480.133789], [235.107376, 520621.6875], [235.131912, 12435.739258], [237.16304, 17532.123047], [239.179321, 56492.757812], [241.195358, 11421.501953], [245.091827, 90401.554688], [245.152313, 36332.925781], [247.169083, 22084.179688], [254.202393, 31031.861328], [255.21109, 16872.005859], [259.169739, 18496.847656], [260.091522, 177742.53125], [261.184662, 18219.5625], [263.102234, 75426.125], [273.185638, 9043.525391], [277.11795, 204409.90625], [277.148499, 9363.543945], [278.100983, 7653.352051], [278.874664, 7620.256836], [288.738678, 7706.677734], [295.128387, 807014.6875], [319.241669, 13582.9375], [337.251343, 23124.171875], [353.166931, 7955.958496], [355.262604, 277254.78125], [355.299103, 5026.285645], [355.308594, 8651.350586], [477.348694, 9128.357422], [478.318298, 15928.655273], [667.386658, 21017.796875], [685.404785, 140287.703125], [694.904175, 7536.260742]], "ms2_explained_intensity": 0.9553}, {"metadata": {"COMPOUND_NAME": "aspartame_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "685.406000", "EXACTMASS": "684.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C38H56N2O9/c1-21(10-13-32(43)44)25-11-12-26-34-27(19-31(42)38(25,26)3)37(2)15-14-24(17-23(37)18-30(34)41)39-28(20-33(45)46)35(47)40-29(36(48)49-4)16-22-8-6-5-7-9-22/h5-9,21,23-31,34,39,41-42H,10-20H2,1-4H3,(H,40,47)(H,43,44)(H,45,46)/t21-,23+,24?,25-,26+,27+,28?,29?,30-,31+,34+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341924", "EXTRACTSCAN": "257", "SCANS": "257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "257", "FORMULA": "C38H56N2O9", "INCHIAUX": "TZJQZEIJEWUTCW-CAJQCPPRSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-007t-1961001000-da88733cda786be07f67"}, "peaks": [[55.055092, 7409.947266], [67.055069, 9732.119141], [70.029671, 6262.554688], [72.153343, 8366.277344], [74.15461, 7585.980957], [76.155853, 12306.756836], [79.05497, 26355.458984], [81.07048, 38446.828125], [83.08625, 5307.439941], [85.065514, 8477.175781], [88.039864, 39860.023438], [90.055397, 6701.299805], [91.054649, 64576.664062], [92.548843, 29709.841797], [92.555237, 16371.428711], [93.070518, 51059.429688], [95.08606, 54593.132812], [99.044594, 7680.508789], [101.059959, 16995.511719], [103.055069, 9827.740234], [105.070259, 67049.703125], [107.085953, 58879.21875], [109.101608, 26861.966797], [117.070168, 12871.84082], [119.085732, 74486.515625], [120.080963, 522022.40625], [121.064827, 41857.535156], [121.101532, 38634.558594], [123.080353, 6921.524414], [123.117287, 5355.213867], [129.069977, 16324.813477], [130.064728, 38367.878906], [131.049194, 15089.268555], [131.085541, 58186.457031], [133.101151, 74662.085938], [134.096695, 5763.626465], [135.116486, 31011.800781], [142.077408, 6875.907715], [143.085464, 36503.167969], [144.081253, 11604.28125], [144.092514, 5977.89209], [145.101135, 128761.132812], [147.091415, 11539.8125], [147.116821, 61038.398438], [149.096069, 8744.470703], [149.132828, 17022.472656], [155.085754, 8507.013672], [156.093185, 6842.959961], [157.064423, 12908.390625], [157.101059, 69702.757812], [159.116684, 108701.257812], [161.132446, 32434.894531], [163.075058, 27702.478516], [163.111145, 5244.750488], [163.147552, 6038.469727], [169.10112, 28075.636719], [170.108444, 7516.494141], [171.116379, 64518.472656], [172.075668, 36809.6875], [173.132339, 56076.546875], [175.086411, 162279.8125], [175.111267, 9796.693359], [175.148254, 17274.076172], [177.127533, 9472.661133], [180.08551, 13425.283203], [180.088516, 9013.382812], [180.1017, 479199.1875], [181.10202, 7309.328613], [181.121933, 6395.475586], [182.06041, 23037.613281], [183.116608, 37897.074219], [185.132568, 65892.34375], [187.1483, 23165.203125], [189.102325, 12573.004883], [189.164032, 6735.129395], [190.086243, 23567.667969], [193.122345, 10321.025391], [195.116531, 8460.52832], [197.132416, 23516.048828], [199.147858, 79482.429688], [200.070358, 139390.421875], [201.163666, 11717.530273], [203.081192, 6362.501953], [207.118347, 5793.041504], [207.138458, 9767.105469], [209.132309, 23932.248047], [210.140854, 5448.220703], [211.147812, 29101.451172], [213.13118, 6253.036133], [213.163467, 60498.117188], [215.178986, 11277.530273], [217.096878, 43690.445312], [218.080688, 16614.146484], [223.148407, 11833.729492], [225.163193, 15343.362305], [227.143738, 30568.369141], [227.178741, 41019.574219], [228.065598, 21819.072266], [229.157593, 6644.900391], [235.083282, 8939.930664], [235.088425, 6750.604004], [235.107437, 399178.84375], [235.14711, 11638.892578], [237.124588, 13839.580078], [237.163208, 13024.050781], [239.179138, 76569.117188], [240.089401, 4698.628906], [241.15773, 6524.567871], [241.194855, 8519.891602], [245.091751, 50919.316406], [245.153717, 37473.453125], [247.169113, 21540.162109], [254.202713, 42686.648438], [255.210403, 12187.783203], [259.169342, 20232.761719], [260.091614, 126094.414062], [261.185303, 8539.018555], [263.10199, 51113.746094], [271.169983, 8074.171875], [273.18573, 20348.138672], [277.118042, 115165.328125], [278.103058, 10391.044922], [285.183289, 6914.501953], [295.128448, 508893.9375], [299.202026, 8194.608398], [311.200287, 9511.735352], [313.217438, 9260.892578], [319.242584, 21693.25], [324.777222, 4975.289551], [337.253571, 17228.986328], [353.246826, 11816.183594], [355.262665, 231063.6875], [382.276123, 9442.746094], [398.306183, 31337.726562], [406.274078, 6712.074707], [416.316406, 10705.5625], [424.284576, 14222.300781], [434.327606, 9297.804688], [440.067261, 5789.441406], [442.29541, 52551.050781], [460.305878, 12805.580078], [478.316101, 8908.075195], [589.364197, 43331.296875], [607.376343, 6764.003418], [625.381592, 7249.607422], [649.384583, 151210.34375], [649.49231, 7385.107422], [667.395508, 142224.890625], [685.405273, 245330.515625], [702.913391, 6293.580078]], "ms2_explained_intensity": 0.9432}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "617.390000", "EXACTMASS": "616.384", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H52N4O7/c1-18(4-7-29(41)42)22-5-6-23-30-24(15-27(39)33(22,23)3)32(2)10-8-20(12-19(32)13-26(30)38)35-11-9-28(40)37-25(31(43)44)14-21-16-34-17-36-21/h16-20,22-27,30,35,38-39H,4-15H2,1-3H3,(H,34,36)(H,37,40)(H,41,42)(H,43,44)/t18-,19+,20?,22-,23+,24+,25?,26-,27+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341925", "EXTRACTSCAN": "258", "SCANS": "258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "258", "FORMULA": "C33H52N4O7", "INCHIAUX": "VGEDILNOAQKVEB-BGFCSGDISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-03xr-0930003000-162c0018bda9fd51f274"}, "peaks": [[51.859589, 2412.750488], [68.595581, 3757.396729], [68.598862, 12892.542969], [81.070374, 6743.530762], [90.055618, 7864.099121], [92.548248, 10514.878906], [92.554733, 11659.923828], [93.070358, 5212.79541], [95.060852, 6084.322266], [95.085953, 4604.608398], [96.645721, 3692.893799], [105.070152, 8978.625977], [105.998589, 3171.538574], [107.085831, 9479.919922], [109.101898, 5255.296387], [110.063721, 4765.640625], [110.071579, 181638.5625], [113.984756, 3202.5896], [119.085693, 10410.056641], [121.101898, 4541.799805], [122.071327, 12764.692383], [131.085526, 4105.695801], [133.100952, 9667.431641], [135.116516, 5448.021484], [143.085968, 3218.838135], [145.10083, 17845.285156], [147.116562, 11702.99707], [148.550156, 3269.294434], [152.081833, 48148.480469], [156.076782, 111770.53125], [157.101562, 3743.464844], [157.26503, 2988.412842], [159.116959, 16604.388672], [161.131683, 4844.020996], [164.081787, 31004.208984], [171.116348, 8953.750977], [173.132797, 7207.985352], [180.076874, 30997.992188], [181.108231, 20482.429688], [185.131744, 7736.286621], [187.14856, 5689.495605], [192.076935, 6010.133301], [197.132019, 4773.183105], [198.087158, 77834.828125], [199.148209, 8562.835938], [209.102936, 8339.693359], [209.134888, 4750.480469], [210.086975, 85380.945312], [211.148651, 7708.653809], [213.163528, 8242.422852], [227.113556, 103551.46875], [227.1772, 4643.279297], [233.151581, 3824.770264], [239.180191, 7551.663086], [245.152161, 4099.698242], [254.203003, 4488.28418], [296.068848, 3304.914307], [343.049683, 2982.002197], [343.997467, 3633.863037], [351.530487, 3253.538574], [355.263428, 29099.453125], [420.308838, 8443.607422], [469.845642, 3694.214355], [480.330414, 29463.958984], [581.371948, 3543.132324], [599.381653, 7473.554688], [617.286987, 6630.313965], [617.390137, 239273.3125], [617.495972, 6305.481934], [645.480347, 4034.28125]], "ms2_explained_intensity": 0.7582}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "617.390000", "EXACTMASS": "616.384", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H52N4O7/c1-18(4-7-29(41)42)22-5-6-23-30-24(15-27(39)33(22,23)3)32(2)10-8-20(12-19(32)13-26(30)38)35-11-9-28(40)37-25(31(43)44)14-21-16-34-17-36-21/h16-20,22-27,30,35,38-39H,4-15H2,1-3H3,(H,34,36)(H,37,40)(H,41,42)(H,43,44)/t18-,19+,20?,22-,23+,24+,25?,26-,27+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341926", "EXTRACTSCAN": "259", "SCANS": "259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "259", "FORMULA": "C33H52N4O7", "INCHIAUX": "VGEDILNOAQKVEB-BGFCSGDISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-02ta-0910002000-62b8d32425f498ddd1cb"}, "peaks": [[67.055061, 6244.908203], [68.598808, 41690.878906], [70.065857, 7591.199219], [78.018272, 5792.488281], [81.070396, 10928.21582], [83.060867, 8543.503906], [90.055267, 30272.330078], [92.550842, 28185.898438], [93.070427, 12855.500977], [95.060806, 15117.188477], [95.085953, 14004.078125], [101.059631, 6365.436523], [104.779419, 6001.154785], [105.070297, 18122.613281], [107.08593, 22049.830078], [109.10144, 11005.649414], [110.07151, 575828.375], [110.07933, 15483.573242], [111.996902, 5619.804199], [117.070213, 8731.037109], [119.085823, 23364.134766], [121.101181, 12178.25], [122.071259, 23198.765625], [123.080643, 9063.586914], [131.085464, 17930.769531], [133.101151, 17980.964844], [134.071014, 6766.086914], [135.116638, 8710.577148], [138.066116, 11303.984375], [143.085754, 20206.748047], [145.100861, 27141.654297], [147.116837, 21640.904297], [152.069214, 6436.496582], [152.081665, 199049.765625], [156.065964, 4332.213867], [156.076553, 361846.90625], [157.100845, 28708.582031], [159.116531, 34872.808594], [161.132187, 15735.780273], [164.081467, 60976.328125], [169.101303, 15207.25293], [171.116745, 25608.472656], [173.132553, 15071.90918], [180.076431, 99668.671875], [181.108475, 32024.359375], [183.116959, 22457.482422], [185.132156, 28861.669922], [187.147614, 12330.367188], [192.077148, 10350.172852], [197.132706, 15309.891602], [198.071838, 6541.222168], [198.087051, 516915.34375], [198.113876, 8558.532227], [199.148544, 23291.238281], [209.103577, 8984.779297], [209.132187, 15259.30957], [210.086868, 165508.703125], [211.147491, 15606.222656], [213.163651, 17602.382812], [223.147049, 10717.75293], [223.489777, 6025.57666], [225.164078, 20918.152344], [227.113373, 109730.929688], [227.143341, 9099.602539], [227.179398, 13406.411133], [235.147537, 9223.225586], [239.179718, 20297.642578], [245.153961, 21218.027344], [253.160843, 6838.600098], [254.202576, 9305.683594], [311.200409, 21571.699219], [353.247803, 19377.623047], [355.262634, 55802.828125], [365.37323, 5796.867188], [384.288971, 122554.617188], [402.300323, 32235.650391], [409.977448, 6389.148926], [420.311066, 33425.570312], [444.311127, 23342.097656], [462.32074, 31050.345703], [480.331604, 106278.84375], [560.129333, 6297.617676], [581.364624, 9024.645508], [599.377319, 63794.96875], [617.390076, 757678.75], [618.397095, 9866.107422]], "ms2_explained_intensity": 0.7956}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "566.379000", "EXACTMASS": "565.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H51N3O7/c1-16(6-9-25(36)37)19-7-8-20-26-21(15-24(35)30(19,20)3)29(2)11-10-18(13-17(29)14-23(26)34)33-22(27(38)39)5-4-12-32-28(31)40/h16-24,26,33-35H,4-15H2,1-3H3,(H,36,37)(H,38,39)(H3,31,32,40)/t16-,17+,18?,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341927", "EXTRACTSCAN": "260", "SCANS": "260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "260", "FORMULA": "C30H51N3O7", "INCHIAUX": "JXNIRKTTWIPMSJ-KNGPUCDESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0a4i-1911020000-c348949992371fda59ed"}, "peaks": [[55.055012, 5203.581055], [62.93087, 16801.607422], [67.054947, 7472.141602], [70.062149, 4006.87085], [70.065857, 74179.132812], [79.054871, 5133.383301], [81.070374, 13689.550781], [81.120972, 3412.119873], [83.050117, 3107.692383], [85.064842, 4079.610352], [91.054626, 7754.924316], [91.110397, 3277.442871], [92.550827, 15662.439453], [93.070053, 13828.59082], [95.085999, 20349.617188], [99.044327, 3708.5354], [101.060089, 5590.155762], [105.070312, 23731.0], [107.085762, 24601.763672], [109.101257, 12597.19043], [113.071136, 132487.8125], [113.077049, 2422.066895], [113.079224, 4226.145508], [114.055321, 30131.554688], [115.086746, 38693.492188], [116.07061, 14821.97168], [117.070473, 4496.421875], [119.085617, 22334.167969], [121.101212, 19307.472656], [128.062134, 4194.852539], [129.069763, 3629.331787], [130.097351, 5641.137695], [131.085419, 14658.490234], [133.10141, 23652.056641], [135.116653, 9628.914062], [141.065308, 5299.077637], [142.050858, 3300.297607], [143.085602, 11995.285156], [145.100952, 39921.117188], [147.116699, 26689.111328], [149.096405, 4375.885254], [149.131546, 4054.531982], [157.100693, 21132.478516], [159.076248, 573190.5], [159.104538, 4390.091309], [159.116623, 44747.210938], [161.132446, 15248.945312], [163.110489, 3370.202148], [169.100739, 8948.041992], [171.11615, 19899.75], [173.132401, 14126.955078], [175.146912, 4360.556641], [176.102753, 301426.0625], [183.11676, 11826.941406], [185.132584, 25164.164062], [187.148102, 11234.831055], [191.10585, 4305.009766], [197.132156, 9191.633789], [199.14772, 39198.171875], [201.163879, 7204.550293], [209.132355, 11328.763672], [211.147583, 14570.577148], [213.163742, 29367.445312], [215.178787, 4208.118652], [223.148468, 5549.743164], [227.14389, 15601.486328], [227.177811, 17120.919922], [229.158554, 5955.840332], [234.832031, 3479.862793], [239.178223, 20450.0], [240.170029, 6179.042969], [241.194, 7344.019531], [245.153595, 21850.757812], [247.169693, 10696.114258], [254.202377, 12584.141602], [255.210632, 4400.276367], [259.169495, 12248.950195], [261.184845, 9103.260742], [273.184937, 12685.5625], [319.241425, 11200.041992], [323.200317, 3394.434326], [337.253174, 9750.938477], [355.225189, 3416.133057], [355.262421, 164619.21875], [394.693512, 3201.545166], [487.350861, 5227.6875], [496.996552, 3452.255371], [513.334412, 10243.370117], [514.791138, 3481.298828], [523.373901, 9017.618164], [530.358765, 12843.37793], [531.342285, 11095.735352], [532.47821, 3504.704346], [548.368225, 33140.609375], [549.352844, 65618.203125], [553.486694, 3944.264648], [566.379028, 288174.28125]], "ms2_explained_intensity": 0.8327}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "566.380000", "EXACTMASS": "565.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H51N3O7/c1-16(6-9-25(36)37)19-7-8-20-26-21(15-24(35)30(19,20)3)29(2)11-10-18(13-17(29)14-23(26)34)33-22(27(38)39)5-4-12-32-28(31)40/h16-24,26,33-35H,4-15H2,1-3H3,(H,36,37)(H,38,39)(H3,31,32,40)/t16-,17+,18?,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341928", "EXTRACTSCAN": "261", "SCANS": "261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "261", "FORMULA": "C30H51N3O7", "INCHIAUX": "JXNIRKTTWIPMSJ-KNGPUCDESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0a4j-1931060000-a0d69c1f5c5369603d55"}, "peaks": [[57.274311, 2792.58667], [61.038792, 6857.375488], [62.930691, 4358.321777], [70.065804, 27724.630859], [79.054909, 5473.387207], [81.070534, 9986.881836], [92.552048, 17583.214844], [93.070168, 9580.319336], [95.085701, 8201.03125], [101.059647, 4592.48877], [105.070129, 10406.808594], [107.085548, 19553.931641], [109.101624, 8132.493652], [113.07132, 43863.648438], [114.054962, 6962.434082], [115.086639, 15123.09375], [116.070824, 5751.083496], [119.085701, 16020.869141], [121.100769, 7947.715332], [131.085251, 7157.841797], [133.101089, 12529.432617], [135.116501, 5313.781738], [143.085968, 8165.746582], [145.100998, 27186.626953], [147.116776, 19798.451172], [152.114075, 3844.472168], [157.100922, 14143.755859], [159.076233, 168822.3125], [159.116486, 21169.888672], [161.132156, 6986.067871], [163.111252, 3827.844238], [171.116592, 8288.514648], [173.132126, 9101.496094], [176.102951, 28714.216797], [183.116882, 5546.780762], [185.131454, 16382.732422], [197.132019, 6122.286621], [199.147781, 17036.855469], [209.132568, 7360.584961], [211.148193, 6188.293457], [213.163666, 14402.260742], [227.143845, 5681.083008], [227.179306, 11279.688477], [229.158569, 4246.059082], [239.180283, 13392.919922], [245.15332, 10740.769531], [247.169174, 4223.186523], [254.202881, 8721.898438], [259.169098, 4917.967773], [273.185364, 6315.664062], [294.109436, 57623.132812], [295.11319, 62430.480469], [313.215729, 4180.507812], [319.241821, 5118.817871], [337.250946, 5201.407227], [355.262695, 85094.625], [513.332764, 39153.21875], [523.370239, 8243.329102], [530.358887, 13491.075195], [531.343933, 36053.507812], [548.371094, 23347.287109], [549.267578, 6415.106934], [549.352783, 154310.703125], [566.378357, 98937.953125], [567.378052, 5786.868164]], "ms2_explained_intensity": 0.8893}, {"metadata": {"COMPOUND_NAME": "Epinephrine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "574.374000", "EXACTMASS": "573.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C33H51NO7/c1-18(5-10-30(40)41)22-7-8-23-31-24(16-29(39)33(22,23)3)32(2)12-11-21(14-20(32)15-27(31)37)34(4)17-28(38)19-6-9-25(35)26(36)13-19/h6,9,13,18,20-24,27-29,31,35-39H,5,7-8,10-12,14-17H2,1-4H3,(H,40,41)/t18-,20+,21?,22-,23+,24+,27-,28?,29+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341929", "EXTRACTSCAN": "262", "SCANS": "262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "262", "FORMULA": "C33H51NO7", "INCHIAUX": "JAEKQBSSEAABNM-YLECCAJCSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0zfr-0911010000-4fe4c678f91c2623da81"}, "peaks": [[54.28392, 2721.774414], [55.055111, 6775.705566], [61.817539, 3044.226562], [63.81559, 5845.936523], [63.81905, 13966.522461], [66.514107, 3083.817627], [67.054802, 12840.375977], [69.070374, 4393.726562], [72.987, 3448.502441], [79.054871, 20586.679688], [81.070503, 29138.457031], [83.04966, 4735.984863], [83.086098, 8399.981445], [85.065331, 9354.175781], [91.054771, 57065.984375], [92.551933, 19900.505859], [93.070358, 33189.667969], [95.049217, 13735.551758], [95.086014, 39995.628906], [95.545097, 3420.796143], [99.044472, 7996.068848], [101.060066, 14873.150391], [105.070152, 62293.265625], [107.049362, 7854.85791], [107.085854, 52229.15625], [109.064697, 5593.648926], [109.101479, 23039.626953], [117.069801, 13570.491211], [119.049347, 54063.589844], [119.085831, 63342.105469], [120.081169, 6086.113281], [121.064537, 4387.020996], [121.101227, 32533.582031], [123.080406, 11815.630859], [123.117157, 5185.888184], [129.070435, 8478.569336], [130.077286, 6501.004883], [131.085373, 39520.011719], [133.10112, 58951.472656], [135.043976, 6943.998047], [135.079987, 4012.056641], [135.116898, 22633.324219], [136.051926, 8335.269531], [137.059708, 20303.287109], [141.070633, 3579.215332], [141.091232, 4477.342285], [143.085464, 30642.638672], [144.09288, 8722.574219], [145.10112, 100580.46875], [145.110779, 2104.51416], [147.079651, 3958.484863], [147.116699, 71336.390625], [149.096146, 3668.681885], [149.132446, 14439.237305], [151.075241, 822591.0], [155.085663, 7663.224609], [156.093414, 3689.285156], [157.101044, 60804.207031], [158.108887, 4002.588379], [159.116669, 104463.828125], [161.132095, 39696.980469], [163.111023, 5259.860352], [163.14772, 5344.202148], [166.086151, 169780.5], [167.086166, 3574.578857], [167.10611, 4413.725098], [169.1008, 23960.119141], [170.109055, 4227.378418], [171.116791, 42110.28125], [172.124405, 4971.640137], [173.13269, 39167.722656], [173.834595, 3291.815186], [175.111771, 7105.131836], [175.147919, 11840.079102], [179.106552, 4789.161133], [181.102051, 7107.912109], [181.121368, 8673.306641], [183.116776, 28725.759766], [184.096695, 378142.21875], [184.120712, 4807.34375], [185.096649, 3761.125977], [185.132339, 58440.546875], [187.111969, 4930.494141], [187.147568, 20123.755859], [189.16304, 5022.641113], [193.12117, 6999.671387], [195.117752, 7733.734863], [195.13765, 7017.865234], [195.70787, 3811.922119], [196.12384, 5146.400391], [197.13298, 20187.566406], [199.148102, 76572.515625], [201.163727, 14800.839844], [207.137222, 9510.264648], [209.133041, 32489.324219], [210.141037, 4292.574707], [211.147583, 20561.904297], [213.163391, 60393.550781], [215.179443, 12266.466797], [221.15329, 6452.580078], [223.148239, 9944.186523], [225.163437, 26012.955078], [227.143478, 27153.867188], [227.178955, 44281.761719], [229.158295, 4412.399902], [237.164108, 11606.616211], [239.179092, 71133.835938], [241.158142, 7235.093262], [241.194656, 15050.529297], [245.153976, 42160.183594], [247.170059, 24319.955078], [247.192184, 4733.912109], [253.193665, 6551.376953], [254.20311, 35241.699219], [255.174576, 5103.324219], [255.210587, 13471.905273], [259.168671, 27274.099609], [261.185242, 14575.198242], [271.169556, 4518.226562], [273.18399, 20178.287109], [299.201691, 6089.473145], [319.241577, 20742.015625], [337.253204, 24481.076172], [355.262726, 388631.25], [373.273987, 5665.298828], [499.152893, 4428.741699], [556.362488, 73186.140625], [574.373779, 238035.15625]], "ms2_explained_intensity": 0.9296}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.385000", "EXACTMASS": "552.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H52N2O7/c1-16(4-9-26(36)37)20-6-7-21-27-22(14-25(35)30(20,21)3)29(2)11-10-18(12-17(29)13-24(27)34)32-15-19(33)5-8-23(31)28(38)39/h16-25,27,32-35H,4-15,31H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,19?,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341930", "EXTRACTSCAN": "263", "SCANS": "263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "263", "INCHIAUX": "LKSWAGVHIRYKFC-UYLPWYLMSA-N", "FORMULA": "C30H52N2O7", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-2920040000-7061d504a777556341b4"}, "peaks": [[51.855309, 2223.421143], [52.311871, 2553.577148], [52.789188, 2673.628662], [55.055069, 5810.970215], [57.118649, 2896.968994], [61.487049, 14733.074219], [61.757622, 2937.130859], [65.634392, 2492.739746], [71.850288, 2882.218994], [74.024429, 2464.306396], [79.054688, 3106.09668], [81.070503, 4706.075195], [82.06575, 24113.804688], [84.081497, 3634.472168], [91.054573, 5764.830566], [92.54995, 21723.574219], [93.070351, 5293.272949], [93.294739, 2668.852539], [94.876961, 3034.143799], [95.085876, 8603.854492], [100.076103, 21960.941406], [101.060097, 8514.25], [105.07019, 13884.360352], [106.066032, 2783.199951], [107.085808, 11657.382812], [109.101517, 4370.359375], [109.477707, 3240.374756], [112.008308, 3274.810547], [112.580544, 2810.4646], [119.085999, 14596.916992], [121.101189, 5653.633301], [128.070587, 117322.335938], [128.084869, 3531.147705], [131.085678, 7915.529297], [133.101151, 11393.573242], [135.116501, 7308.512695], [143.085709, 7353.440918], [145.097198, 47082.867188], [146.06012, 6914.114746], [146.081238, 9539.05957], [147.116867, 16008.967773], [148.07547, 7286.132812], [157.101074, 9840.366211], [159.11676, 17947.949219], [160.075684, 10791.222656], [161.132339, 9394.585938], [163.107529, 87136.34375], [163.146179, 3474.462891], [171.117477, 5004.616211], [173.132645, 11931.688477], [180.215759, 3123.922852], [183.115952, 6801.827148], [185.132431, 8938.091797], [186.091476, 3434.43457], [187.149033, 3890.639648], [197.133316, 4321.486328], [199.147842, 15605.674805], [201.164551, 5096.390625], [201.953339, 2741.90625], [204.101776, 12659.893555], [209.133392, 4637.394531], [211.147766, 4719.29834], [213.163437, 15071.227539], [225.163422, 4194.058594], [227.143005, 5684.697754], [227.179855, 10274.572266], [239.179214, 11957.991211], [239.614746, 3072.131348], [245.153198, 9618.619141], [247.169662, 7834.577637], [254.202759, 9347.305664], [255.211258, 3816.242676], [259.168365, 4924.643555], [261.186157, 5393.563965], [273.185242, 4304.737793], [277.606628, 3182.147705], [337.249908, 4233.710449], [355.26239, 52774.191406], [532.132019, 3179.015869], [535.378235, 4432.941895], [553.295532, 6082.333496], [553.383972, 267883.125], [553.47406, 6294.792969], [562.597046, 3829.747314]], "ms2_explained_intensity": 0.6617}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.385000", "EXACTMASS": "552.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H52N2O7/c1-16(4-9-26(36)37)20-6-7-21-27-22(14-25(35)30(20,21)3)29(2)11-10-18(12-17(29)13-24(27)34)32-23(28(38)39)8-5-19(33)15-31/h16-25,27,32-35H,4-15,31H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,19?,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341931", "EXTRACTSCAN": "264", "SCANS": "264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "264", "INCHIAUX": "BSCWDMVFHQBYAI-UYLPWYLMSA-N", "FORMULA": "C30H52N2O7", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-2920040000-7061d504a777556341b4"}, "peaks": [[51.855309, 2223.421143], [52.311871, 2553.577148], [52.789188, 2673.628662], [55.055069, 5810.970215], [57.118649, 2896.968994], [61.487049, 14733.074219], [61.757622, 2937.130859], [65.634392, 2492.739746], [71.850288, 2882.218994], [74.024429, 2464.306396], [79.054688, 3106.09668], [81.070503, 4706.075195], [82.06575, 24113.804688], [84.081497, 3634.472168], [91.054573, 5764.830566], [92.54995, 21723.574219], [93.070351, 5293.272949], [93.294739, 2668.852539], [94.876961, 3034.143799], [95.085876, 8603.854492], [100.076103, 21960.941406], [101.060097, 8514.25], [105.07019, 13884.360352], [106.066032, 2783.199951], [107.085808, 11657.382812], [109.101517, 4370.359375], [109.477707, 3240.374756], [112.008308, 3274.810547], [112.580544, 2810.4646], [119.085999, 14596.916992], [121.101189, 5653.633301], [128.070587, 117322.335938], [128.084869, 3531.147705], [131.085678, 7915.529297], [133.101151, 11393.573242], [135.116501, 7308.512695], [143.085709, 7353.440918], [145.097198, 47082.867188], [146.06012, 6914.114746], [146.081238, 9539.05957], [147.116867, 16008.967773], [148.07547, 7286.132812], [157.101074, 9840.366211], [159.11676, 17947.949219], [160.075684, 10791.222656], [161.132339, 9394.585938], [163.107529, 87136.34375], [163.146179, 3474.462891], [171.117477, 5004.616211], [173.132645, 11931.688477], [180.215759, 3123.922852], [183.115952, 6801.827148], [185.132431, 8938.091797], [186.091476, 3434.43457], [187.149033, 3890.639648], [197.133316, 4321.486328], [199.147842, 15605.674805], [201.164551, 5096.390625], [201.953339, 2741.90625], [204.101776, 12659.893555], [209.133392, 4637.394531], [211.147766, 4719.29834], [213.163437, 15071.227539], [225.163422, 4194.058594], [227.143005, 5684.697754], [227.179855, 10274.572266], [239.179214, 11957.991211], [239.614746, 3072.131348], [245.153198, 9618.619141], [247.169662, 7834.577637], [254.202759, 9347.305664], [255.211258, 3816.242676], [259.168365, 4924.643555], [261.186157, 5393.563965], [273.185242, 4304.737793], [277.606628, 3182.147705], [337.249908, 4233.710449], [355.26239, 52774.191406], [532.132019, 3179.015869], [535.378235, 4432.941895], [553.295532, 6082.333496], [553.383972, 267883.125], [553.47406, 6294.792969], [562.597046, 3829.747314]], "ms2_explained_intensity": 0.6617}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.410000", "EXACTMASS": "534.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C31H54N2O5/c1-19(8-11-28(37)38)23-9-10-24-29-25(18-27(36)31(23,24)4)30(3)13-12-22(16-21(30)17-26(29)35)33-15-7-5-6-14-32-20(2)34/h19,21-27,29,33,35-36H,5-18H2,1-4H3,(H,32,34)(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341932", "EXTRACTSCAN": "265", "SCANS": "265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "265", "FORMULA": "C31H54N2O5", "INCHIAUX": "XJXKQGXCRWVVMH-QMXUUNCFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-000j-1910030000-5542e31d1f7248f79b08"}, "peaks": [[50.587559, 19436.505859], [52.44244, 17575.326172], [53.03936, 19562.101562], [55.05521, 129498.9375], [55.487289, 40296.882812], [57.488522, 42982.851562], [59.484871, 25666.652344], [59.486591, 91144.398438], [59.48988, 762836.875], [60.04504, 84501.914062], [67.054916, 142775.921875], [69.070633, 233065.84375], [69.594818, 18723.384766], [72.041321, 23130.179688], [72.045097, 388483.5], [77.039902, 26619.861328], [79.054916, 228745.296875], [80.950462, 20123.404297], [81.06617, 30327.316406], [81.070473, 415669.5625], [83.049637, 61613.128906], [83.086052, 117963.601562], [84.081207, 42055.925781], [85.065193, 75587.90625], [86.09697, 2682568.5], [86.101189, 33588.328125], [86.1026, 33354.933594], [91.054741, 259423.03125], [92.548302, 42304.945312], [92.554604, 87148.3125], [93.070389, 482099.8125], [95.049812, 38687.59375], [95.085983, 566830.125], [97.065224, 27719.689453], [97.101562, 24639.302734], [99.044357, 100315.898438], [100.605713, 25029.634766], [101.060173, 235034.375], [103.123207, 63087.859375], [105.070183, 848178.6875], [107.085747, 902104.75], [108.340347, 21642.041016], [109.064949, 87884.8125], [109.101479, 374510.9375], [111.080742, 28110.306641], [113.319557, 19717.787109], [117.07032, 168106.390625], [119.085678, 981549.4375], [121.065033, 29968.455078], [121.101387, 422972.25], [121.109253, 18636.046875], [123.080383, 118621.265625], [123.116653, 81912.179688], [126.091461, 53379.636719], [127.075089, 79677.5], [128.062073, 23564.423828], [128.106995, 4482568.5], [129.069794, 110548.5], [129.110718, 25754.884766], [130.077652, 29983.339844], [131.08548, 627563.5], [132.093033, 25296.001953], [133.101089, 862163.8125], [133.849258, 39872.886719], [135.080475, 63786.609375], [135.116653, 387488.8125], [137.095901, 66059.132812], [141.070084, 22901.783203], [141.091049, 43129.410156], [142.077332, 33003.542969], [143.085312, 491770.65625], [143.960144, 23797.576172], [144.093414, 69443.367188], [145.089615, 25370.212891], [145.101364, 1440723.25], [145.121002, 57648.484375], [145.133377, 11818724.0], [146.137024, 25369.890625], [147.080719, 28380.955078], [147.116699, 978608.75], [149.095917, 92973.484375], [149.132645, 174598.84375], [153.090591, 58583.03125], [155.085632, 66686.117188], [156.093262, 72749.804688], [157.088028, 28599.732422], [157.10112, 747119.5], [158.1091, 58855.882812], [159.103333, 37472.699219], [159.116669, 1226841.0], [160.125153, 39110.753906], [161.096924, 39596.710938], [161.132156, 461652.15625], [161.144913, 35132.332031], [163.111893, 71323.015625], [163.147659, 48518.546875], [165.127808, 62641.449219], [167.106308, 57268.359375], [169.100876, 233605.640625], [170.108932, 81329.859375], [171.116516, 546833.8125], [172.124695, 67453.132812], [173.096283, 50110.832031], [173.132263, 455767.125], [175.11171, 81280.460938], [175.148148, 138477.765625], [177.127335, 35248.855469], [179.106384, 46412.09375], [181.101334, 71016.25], [181.122223, 60228.542969], [182.108261, 32866.230469], [183.116821, 370244.625], [183.149429, 77115.53125], [184.123657, 40309.203125], [185.097031, 71517.257812], [185.132233, 780441.5625], [186.140686, 44353.617188], [186.488525, 22966.148438], [187.111618, 66697.46875], [187.147949, 323375.34375], [189.12735, 32882.0625], [189.163574, 54679.929688], [191.10704, 48066.769531], [191.143311, 24985.308594], [193.102676, 33646.175781], [193.122086, 84757.09375], [195.116959, 77810.101562], [195.138229, 60278.242188], [196.124695, 79177.867188], [197.132126, 241899.484375], [198.140396, 65311.746094], [199.133423, 15612.105469], [199.14798, 1005110.375], [199.166504, 27814.773438], [201.163208, 178291.796875], [203.106903, 23797.044922], [203.144196, 41075.121094], [205.122681, 62204.351562], [207.138336, 74690.835938], [209.132385, 231945.546875], [210.140015, 53559.0625], [211.148117, 417297.96875], [212.154709, 39059.644531], [213.128799, 39725.71875], [213.163422, 805675.3125], [214.1716, 35555.816406], [215.142395, 34381.144531], [215.178726, 204445.46875], [217.160446, 31155.066406], [219.138031, 36407.988281], [221.154297, 66792.882812], [223.147598, 123146.523438], [225.163635, 247116.09375], [227.143753, 303840.09375], [227.178848, 537779.3125], [229.159317, 109026.0], [233.153397, 45252.382812], [235.148788, 28759.810547], [235.170105, 32417.269531], [237.163361, 121400.945312], [239.179108, 798971.125], [241.158234, 55135.136719], [241.194382, 142595.59375], [243.17569, 36969.109375], [245.153152, 321891.03125], [247.168945, 291591.84375], [249.185913, 39867.960938], [251.179184, 49849.882812], [253.195038, 77630.429688], [254.20224, 395700.875], [255.174316, 50418.089844], [255.210648, 156572.25], [257.642914, 22574.212891], [259.168762, 202066.65625], [261.184418, 198331.8125], [263.178528, 53725.4375], [267.210846, 25398.808594], [273.184418, 239243.34375], [287.200775, 67326.171875], [295.242615, 28639.216797], [299.200989, 48985.335938], [319.242279, 137564.796875], [337.252136, 126495.429688], [355.225189, 32265.412109], [355.262451, 1836983.25], [390.015015, 28790.664062], [499.388977, 788823.8125], [517.319397, 27666.525391], [517.399536, 988629.125], [535.243835, 105683.164062], [535.409912, 14174757.0], [536.410645, 148653.296875]], "ms2_explained_intensity": 0.7549}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.410000", "EXACTMASS": "534.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C31H54N2O5/c1-19(8-11-28(37)38)23-9-10-24-29-25(18-27(36)31(23,24)4)30(3)13-12-22(16-21(30)17-26(29)35)33-15-7-5-6-14-32-20(2)34/h19,21-27,29,33,35-36H,5-18H2,1-4H3,(H,32,34)(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341933", "EXTRACTSCAN": "266", "SCANS": "266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "266", "FORMULA": "C31H54N2O5", "INCHIAUX": "XJXKQGXCRWVVMH-QMXUUNCFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-000j-2910060000-888697d696e8a773af0d"}, "peaks": [[50.236851, 54850.707031], [53.678669, 59478.128906], [55.055099, 367874.84375], [55.48753, 518311.15625], [57.485661, 136623.90625], [57.48867, 548947.0], [58.540649, 67506.125], [59.486591, 370736.09375], [59.489891, 2949071.25], [60.04509, 325324.625], [65.487, 64059.96875], [67.055061, 461049.0625], [69.067589, 71286.914062], [69.070587, 801676.1875], [72.045113, 1055424.5], [75.610222, 64040.5], [76.432381, 63384.851562], [79.054893, 575004.125], [81.070503, 1276866.25], [83.049583, 165052.9375], [83.086014, 388439.25], [84.081337, 588231.3125], [85.065353, 309275.28125], [86.096977, 7694873.5], [86.101349, 88081.257812], [86.10257, 88685.59375], [91.054688, 666575.125], [92.551987, 441880.21875], [93.070389, 1322768.25], [95.049637, 170011.90625], [95.085968, 1647739.875], [97.065178, 116569.9375], [97.101463, 106832.46875], [99.04438, 342489.84375], [101.060081, 605512.125], [103.123329, 183730.171875], [105.063103, 104319.164062], [105.070221, 2005439.375], [107.085823, 2217236.25], [108.934059, 71350.726562], [109.065086, 254545.078125], [109.101334, 1105042.75], [111.080849, 86823.617188], [117.070038, 631978.1875], [119.08567, 2622235.5], [119.094414, 108404.03125], [121.064659, 107307.320312], [121.101257, 1457914.625], [123.080437, 319892.65625], [123.116631, 230914.078125], [126.091309, 492873.15625], [127.075363, 275528.5], [128.0625, 98396.703125], [128.10704, 12638781.0], [129.069778, 409293.59375], [131.08551, 2021838.25], [133.101074, 1989303.25], [133.849655, 131376.171875], [135.08046, 170469.4375], [135.116638, 986221.8125], [137.095627, 178811.078125], [141.09137, 125620.226562], [142.077805, 206755.4375], [143.085327, 1063906.125], [144.093079, 254463.296875], [145.089569, 135149.625], [145.101364, 4249561.0], [145.133408, 27979200.0], [147.081009, 110682.289062], [147.116669, 2405723.0], [149.09613, 340060.3125], [149.132416, 430978.875], [151.655411, 89082.070312], [153.090927, 140269.40625], [155.085236, 230325.234375], [156.093643, 149492.390625], [157.101074, 2173149.0], [157.11084, 58839.714844], [159.116653, 3315234.75], [161.096527, 108336.054688], [161.132126, 1141727.75], [163.111649, 276064.46875], [163.148178, 155611.71875], [165.126984, 159454.859375], [167.085907, 137528.921875], [167.106415, 169689.34375], [169.100388, 570328.0625], [170.109009, 181431.65625], [171.116653, 1911415.125], [172.124252, 227319.53125], [173.097015, 139858.234375], [173.132309, 1500190.625], [175.111496, 250796.140625], [175.147858, 347447.03125], [177.127335, 183482.96875], [179.106125, 98474.578125], [181.100906, 161895.4375], [181.122223, 306294.1875], [182.108994, 98904.78125], [183.116608, 1165178.25], [183.149567, 267999.375], [184.124924, 143835.96875], [185.096313, 125427.617188], [185.132278, 2559158.0], [186.139984, 123953.765625], [187.111862, 203277.515625], [187.14769, 871487.0], [189.127975, 167123.875], [189.16423, 138779.703125], [191.107544, 163696.875], [193.122757, 297050.5], [194.110092, 82555.53125], [195.116562, 213664.75], [195.138092, 210124.84375], [196.124374, 187432.5], [197.132523, 769424.0625], [198.140198, 144290.90625], [199.113632, 71511.53125], [199.134216, 67577.4375], [199.148026, 2753247.0], [199.16687, 125509.234375], [201.163589, 476731.53125], [203.143814, 97582.289062], [205.122955, 96025.375], [207.138168, 205584.375], [209.132523, 967136.0], [211.14801, 1086025.25], [212.15593, 116612.703125], [213.163452, 2060463.0], [215.142563, 113246.921875], [215.178482, 358327.3125], [221.15329, 124774.195312], [223.147873, 288754.5], [225.163284, 522214.375], [227.14328, 802873.875], [227.17897, 1309676.0], [229.158447, 247166.203125], [229.195511, 109294.289062], [233.153931, 203712.234375], [235.147461, 132595.40625], [235.169067, 106754.710938], [237.164185, 314921.5625], [239.179123, 2495471.25], [241.158295, 266361.46875], [241.19548, 478589.8125], [245.15358, 1106122.75], [247.168869, 701919.4375], [249.163864, 130196.953125], [253.15744, 86955.898438], [253.195389, 255799.6875], [254.202286, 1447926.875], [255.172562, 94898.507812], [255.210327, 473663.75], [259.169495, 494765.71875], [261.184937, 377091.5], [263.180054, 119753.671875], [267.175171, 84006.117188], [267.213867, 92558.75], [273.184967, 542179.75], [277.196045, 120658.898438], [287.199615, 157672.3125], [299.19989, 185097.328125], [309.259735, 110018.820312], [313.216461, 457277.40625], [319.239716, 423692.0], [337.252686, 310723.71875], [355.262604, 4641989.0], [440.34903, 110052.59375], [499.388824, 10015479.0], [505.771362, 83136.617188], [517.399475, 10192168.0], [533.949097, 90842.710938], [535.195679, 121449.695312], [535.239746, 337996.0625], [535.410095, 53549312.0], [535.539673, 234450.953125], [535.579834, 385428.96875], [536.406555, 192966.25]], "ms2_explained_intensity": 0.7055}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "538.337000", "EXACTMASS": "537.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H47NO8/c1-15(5-8-25(34)35)19-6-7-20-26-21(13-24(33)29(19,20)4)28(3)10-9-18(11-17(28)12-23(26)32)30-22(27(36)37)14-38-16(2)31/h15,17-24,26,30,32-33H,5-14H2,1-4H3,(H,34,35)(H,36,37)/t15-,17+,18?,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341934", "EXTRACTSCAN": "267", "SCANS": "267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "267", "FORMULA": "C29H47NO8", "INCHIAUX": "XKFAPFZWJMYRDT-RPHKARQMSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-052k-2921020000-ecd7aa288a2cb2732c33"}, "peaks": [[52.321999, 2418.941406], [81.070572, 2953.143555], [82.547684, 3043.048828], [82.741127, 2425.60791], [88.039948, 16680.892578], [88.044434, 3184.915283], [92.548012, 5739.072266], [92.554253, 10979.621094], [93.070396, 4960.28125], [95.085953, 4750.338379], [104.050453, 3168.621582], [105.033623, 7784.087891], [105.070183, 7608.57959], [106.050056, 12924.132812], [107.085663, 7034.177734], [119.085533, 6957.871094], [120.0812, 3123.783203], [127.065063, 3452.397217], [130.049789, 5145.242188], [131.085098, 3518.4104], [133.100906, 6886.768066], [143.084946, 3553.8479], [145.100937, 8832.828125], [147.116425, 9258.057617], [148.060181, 59225.386719], [157.100525, 6814.239746], [159.116547, 9032.572266], [161.131592, 2848.38623], [171.117004, 5457.217285], [176.581589, 3842.046143], [183.117004, 3520.672363], [185.132263, 7513.403809], [188.209839, 3202.552246], [199.148331, 10122.296875], [200.574402, 2720.720703], [213.163315, 5808.094727], [215.179535, 3660.766602], [224.106049, 5058.950684], [227.178207, 4161.976562], [233.057205, 2852.047852], [239.179092, 8191.427734], [245.152786, 3583.452148], [254.201477, 5052.74707], [259.170624, 3555.726562], [261.184174, 3252.638428], [355.263641, 31856.212891], [357.661163, 3071.079346], [502.311371, 8600.731445], [520.329285, 6375.42041], [538.335083, 30379.390625], [538.415649, 6354.018555]], "ms2_explained_intensity": 0.7868}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "538.337000", "EXACTMASS": "537.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H47NO8/c1-15(5-8-25(34)35)19-6-7-20-26-21(13-24(33)29(19,20)4)28(3)10-9-18(11-17(28)12-23(26)32)30-22(27(36)37)14-38-16(2)31/h15,17-24,26,30,32-33H,5-14H2,1-4H3,(H,34,35)(H,36,37)/t15-,17+,18?,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341935", "EXTRACTSCAN": "268", "SCANS": "268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "268", "FORMULA": "C29H47NO8", "INCHIAUX": "XKFAPFZWJMYRDT-RPHKARQMSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-052b-1922000000-618710f43effd54d8b49"}, "peaks": [[55.055012, 9970.433594], [59.814861, 7743.716309], [60.0452, 20885.291016], [60.54961, 3067.165039], [67.054947, 13552.750977], [69.070602, 4949.175293], [70.029541, 3472.02002], [72.291283, 3181.769775], [75.404457, 3351.687744], [79.054703, 10802.77832], [81.070473, 44918.652344], [83.085991, 13171.493164], [84.045113, 4341.81543], [85.065323, 12622.239258], [88.039848, 172291.234375], [88.044418, 2497.001221], [91.05481, 23063.052734], [92.550743, 15053.348633], [93.070358, 37941.34375], [95.0495, 4061.581787], [95.08593, 48885.871094], [97.101463, 5383.762695], [99.044357, 7522.405762], [101.059937, 18323.914062], [102.055481, 22612.064453], [105.070229, 59997.210938], [106.050209, 161283.09375], [107.085831, 70735.132812], [109.065376, 6166.979492], [109.101227, 25502.517578], [117.06971, 19127.46875], [119.085716, 83773.507812], [120.080872, 4118.806641], [121.064781, 3744.37207], [121.101334, 38846.882812], [123.080803, 12318.546875], [123.11689, 10801.500977], [127.075653, 9899.395508], [128.063141, 3746.071045], [129.069794, 15712.336914], [130.049957, 73407.328125], [131.033752, 24206.095703], [131.085434, 56013.296875], [133.101212, 73280.578125], [135.08075, 6075.299805], [135.116867, 34231.050781], [137.09642, 4229.916016], [143.08548, 36737.828125], [145.101135, 128533.25], [147.116669, 81952.054688], [148.060303, 756563.3125], [149.13266, 13562.859375], [153.091354, 6708.135254], [155.08577, 9681.650391], [156.093948, 4202.907227], [157.101196, 65810.695312], [158.108566, 5668.628906], [159.116745, 115754.375], [161.132355, 47640.101562], [163.111572, 5760.5625], [163.147888, 8020.395508], [167.106445, 8288.527344], [168.442032, 4053.101807], [169.100967, 22339.044922], [171.116562, 59778.136719], [172.125458, 4894.914551], [173.095764, 3590.607666], [173.132294, 38634.464844], [175.112167, 6531.115234], [175.148071, 15159.788086], [177.127365, 5737.458008], [181.101486, 6561.710449], [181.12265, 9310.71582], [183.116821, 40451.308594], [185.096268, 5332.066406], [185.13237, 65218.074219], [187.111572, 5065.854492], [187.148209, 26750.425781], [189.126114, 6379.383789], [189.163483, 5241.541992], [191.106232, 6021.089844], [193.122711, 9609.233398], [195.117752, 7781.99707], [195.137955, 8083.772949], [196.124802, 6649.687988], [197.132553, 22509.542969], [198.140259, 5097.183105], [199.148087, 99422.34375], [201.163498, 23516.638672], [203.143738, 5843.131836], [205.122086, 5805.027832], [207.136963, 7371.024414], [209.132202, 43367.203125], [211.14769, 37828.484375], [212.155106, 4762.746094], [213.129532, 4047.009766], [213.163513, 85073.695312], [215.178497, 21058.048828], [221.153748, 9735.790039], [223.148148, 10148.037109], [225.163132, 24683.792969], [227.143631, 44504.839844], [227.179016, 62354.625], [229.15892, 10520.415039], [233.153305, 7315.830566], [237.163376, 10662.201172], [239.179108, 76589.015625], [241.157211, 10247.264648], [241.194107, 26845.607422], [243.175201, 5725.336914], [245.153748, 60125.941406], [247.168869, 34821.699219], [251.179413, 4935.081055], [253.194321, 5460.972168], [254.202271, 46560.742188], [255.175018, 8628.574219], [255.20961, 16704.152344], [259.169434, 43632.976562], [259.195312, 5740.068359], [261.184082, 27465.566406], [267.210083, 4586.147949], [269.189575, 4352.621094], [273.184875, 32642.072266], [275.198975, 4194.765137], [277.194122, 4484.925293], [285.183746, 4830.387695], [287.199738, 8559.158203], [295.241974, 5163.436523], [299.200409, 6098.483887], [309.257019, 5501.658203], [313.2146, 5513.734863], [319.241364, 37514.507812], [337.252502, 40615.179688], [355.262726, 661285.5], [373.276123, 9937.038086], [502.314484, 4886.517578], [520.326233, 4800.608887], [538.336792, 168086.53125], [538.39856, 5872.269531]], "ms2_explained_intensity": 0.9451}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "528.368000", "EXACTMASS": "527.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H49NO5/c1-19(9-12-29(37)38)23-10-11-24-30-25(17-28(36)32(23,24)3)31(2)14-13-22(15-21(31)16-26(30)34)33-18-27(35)20-7-5-4-6-8-20/h4-8,19,21-28,30,33-36H,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,27?,28+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341936", "EXTRACTSCAN": "269", "SCANS": "269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "269", "FORMULA": "C32H49NO5", "INCHIAUX": "YPVZPIAZRQNEPW-FMYAWXKKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00fr-1910040000-256516ca4a581d0df773"}, "peaks": [[52.12772, 56275.886719], [55.055111, 111369.59375], [56.706188, 125460.460938], [58.704311, 102606.25], [58.707432, 869761.0], [67.054863, 157535.296875], [67.863136, 60404.074219], [78.991447, 61870.132812], [79.054672, 219565.09375], [79.288277, 58938.152344], [81.07048, 388590.21875], [83.086029, 114300.820312], [91.054649, 300475.8125], [92.550018, 325011.84375], [92.556297, 110247.398438], [93.070518, 464546.71875], [95.049431, 100188.453125], [95.085999, 643030.8125], [101.060028, 214616.484375], [103.054558, 639580.75], [105.070213, 962644.5], [107.085953, 692425.5625], [109.064827, 64533.039062], [109.101402, 268641.3125], [117.070358, 103979.6875], [119.085709, 897961.875], [120.080948, 16401156.0], [121.101257, 395164.46875], [122.096764, 161233.921875], [123.080803, 78531.09375], [123.116821, 79034.5625], [129.070053, 109485.109375], [131.085495, 591859.5625], [133.101212, 691843.1875], [135.116348, 310924.5], [138.091141, 1350750.375], [143.085205, 428480.1875], [144.092911, 70857.710938], [145.101166, 1309444.5], [147.116699, 873745.8125], [149.095963, 140158.84375], [149.132446, 160148.15625], [155.085022, 83798.203125], [157.101334, 712101.1875], [159.116669, 1082827.5], [160.112091, 105864.03125], [161.132446, 406494.5], [163.147064, 84492.828125], [166.055756, 80134.023438], [166.414902, 77784.398438], [169.100662, 267398.625], [171.116318, 685564.5], [173.132263, 464643.9375], [175.148529, 105830.085938], [183.117081, 325106.0], [185.132507, 643089.625], [187.148285, 228349.0625], [193.121979, 67122.304688], [195.115784, 129367.5], [197.132538, 295337.3125], [199.147949, 886327.0], [201.162582, 135248.09375], [209.132721, 217076.703125], [211.148102, 284239.5625], [213.163208, 608574.6875], [215.179169, 105572.78125], [223.148865, 89677.835938], [225.163406, 306509.71875], [227.142715, 279468.5], [227.178391, 485067.6875], [229.160233, 72972.414062], [235.147995, 122604.289062], [237.161942, 130964.367188], [239.178787, 890864.875], [241.195053, 107593.40625], [243.175278, 71012.992188], [245.153351, 285121.3125], [247.170273, 122056.695312], [254.203033, 364232.53125], [255.210022, 113431.367188], [259.169556, 123323.117188], [273.184143, 179878.859375], [319.240265, 91973.75], [355.262512, 1364190.375], [409.155457, 68688.078125], [474.337555, 646207.8125], [492.347168, 559190.875], [510.35788, 2471034.5], [528.367798, 15843449.0]], "ms2_explained_intensity": 0.7212}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "528.369000", "EXACTMASS": "527.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H49NO5/c1-19(9-12-29(37)38)23-10-11-24-30-25(17-28(36)32(23,24)3)31(2)14-13-22(15-21(31)16-26(30)34)33-18-27(35)20-7-5-4-6-8-20/h4-8,19,21-28,30,33-36H,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,27?,28+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341937", "EXTRACTSCAN": "270", "SCANS": "270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "270", "FORMULA": "C32H49NO5", "INCHIAUX": "YPVZPIAZRQNEPW-FMYAWXKKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00fr-0920010000-dcf251995c62b16dd901"}, "peaks": [[51.023891, 9621.5], [51.791981, 4905.672363], [53.570702, 4733.671387], [55.055149, 56865.902344], [56.706108, 9418.036133], [57.070511, 5224.685547], [58.704208, 24692.925781], [58.707458, 180586.75], [59.05006, 8969.890625], [60.230179, 4844.640137], [63.78907, 4929.652832], [67.055, 65738.09375], [69.070648, 32347.863281], [77.039459, 12662.091797], [79.054909, 109880.78125], [81.070503, 205655.546875], [81.075409, 8577.416992], [83.049911, 30596.876953], [83.086082, 58503.0625], [85.065308, 45612.019531], [91.054657, 162207.25], [92.55088, 29184.162109], [93.064323, 9146.398438], [93.070374, 301842.15625], [93.074944, 5785.553711], [95.049477, 25620.599609], [95.086014, 276265.34375], [95.092178, 9907.654297], [97.065224, 19441.527344], [99.044441, 49202.0625], [99.080544, 8501.820312], [101.060097, 101036.0625], [103.054581, 267250.84375], [105.063004, 13708.259766], [105.070183, 371135.125], [107.085831, 401242.125], [107.093277, 14603.957031], [109.064972, 33082.34375], [109.094223, 11161.723633], [109.101463, 179125.796875], [109.108803, 8919.787109], [115.054077, 8034.346191], [115.959534, 7164.735352], [117.070061, 96268.796875], [118.065247, 7555.827148], [119.07666, 7847.765625], [119.085701, 431752.0], [119.094437, 14127.456055], [120.062973, 39376.066406], [120.08094, 6549138.0], [120.094887, 36020.394531], [120.098938, 44226.476562], [121.064987, 13396.539062], [121.084328, 5956.964355], [121.101257, 201819.15625], [123.080612, 57079.835938], [123.117119, 34977.597656], [125.096199, 8352.87207], [127.075409, 46384.863281], [128.062103, 13175.860352], [129.069839, 44970.625], [130.077332, 15249.408203], [131.085526, 314090.90625], [132.08934, 8923.914062], [133.092865, 6916.256836], [133.10112, 367877.5625], [135.080154, 32828.675781], [135.116776, 163575.359375], [137.095627, 31262.138672], [138.091232, 1032597.875], [139.074921, 10485.134766], [139.110931, 7291.273926], [141.06987, 13815.996094], [141.090851, 17393.914062], [142.077652, 25219.023438], [143.085495, 222916.046875], [144.093201, 34185.996094], [145.101105, 640092.0625], [146.109467, 9927.801758], [147.080139, 17907.261719], [147.10733, 6027.94873], [147.116684, 419779.53125], [148.075745, 7774.836426], [149.096603, 41131.679688], [149.132294, 69763.429688], [151.111633, 12275.922852], [151.908966, 6448.091797], [153.091156, 18740.34375], [155.085312, 29780.714844], [156.093262, 23061.085938], [157.087936, 14311.241211], [157.101044, 333903.0625], [158.109436, 22357.369141], [159.080933, 10258.707031], [159.116699, 539538.25], [160.124588, 9201.136719], [161.09613, 19651.462891], [161.132263, 229793.890625], [163.111038, 37316.957031], [163.148071, 24483.054688], [165.069214, 6700.028809], [165.091248, 14110.431641], [165.127762, 16054.860352], [167.085403, 10614.141602], [167.106613, 30696.929688], [168.092926, 7916.935059], [169.100937, 141110.28125], [170.108093, 31974.035156], [171.081177, 7042.409668], [171.116608, 268873.625], [172.124527, 29042.533203], [173.096664, 14559.140625], [173.132431, 239751.84375], [175.111603, 38004.6875], [175.14801, 71491.398438], [177.090485, 9150.632812], [177.127609, 26698.275391], [179.084763, 7941.373535], [179.106354, 13737.668945], [181.100693, 34038.136719], [181.121567, 32277.853516], [182.109909, 7906.135742], [183.104462, 3900.155518], [183.116699, 179169.296875], [184.124939, 23144.666016], [185.096603, 24915.015625], [185.132355, 349293.09375], [186.140533, 33378.769531], [187.111908, 24143.740234], [187.147903, 155371.796875], [187.164032, 8658.571289], [188.854111, 6604.626465], [189.127563, 22419.609375], [189.163483, 31260.591797], [191.106277, 31082.4375], [191.142868, 11743.59375], [193.104752, 10600.803711], [193.121826, 53519.445312], [194.108978, 13771.113281], [195.118759, 33915.570312], [195.13829, 30434.074219], [196.124451, 45530.820312], [197.132294, 114747.914062], [198.140381, 25608.919922], [199.112122, 11238.802734], [199.12883, 11528.547852], [199.133713, 8773.543945], [199.147949, 485945.21875], [200.154816, 10040.493164], [201.127136, 19355.349609], [201.163712, 121852.148438], [203.105759, 7009.04248], [203.142914, 16745.939453], [203.17952, 8745.820312], [205.122467, 18348.212891], [207.118362, 9915.818359], [207.137558, 50372.289062], [209.132538, 162331.59375], [209.151428, 7621.333984], [210.140152, 19401.451172], [211.147873, 203830.828125], [212.118225, 7788.231445], [212.15596, 21275.287109], [213.129074, 17902.623047], [213.163513, 383802.46875], [214.17189, 10792.636719], [215.142929, 21717.095703], [215.179443, 86087.289062], [217.158844, 11797.339844], [219.138489, 9993.375], [221.135101, 6996.399902], [221.152374, 31839.576172], [223.148209, 55238.917969], [225.163635, 123014.765625], [225.184143, 10926.443359], [227.143326, 168198.296875], [227.178802, 258329.09375], [229.158752, 53087.648438], [229.195496, 16923.466797], [231.138306, 8556.321289], [233.153046, 31472.535156], [235.14711, 10025.287109], [235.168991, 14083.598633], [237.163635, 64816.324219], [239.143616, 8402.570312], [239.179031, 402922.125], [241.158478, 43350.425781], [241.194611, 96293.898438], [243.174911, 23201.330078], [245.153183, 201273.484375], [247.169128, 154031.703125], [249.16243, 13874.142578], [249.185562, 19317.527344], [251.179962, 20687.603516], [253.193237, 32724.835938], [254.202545, 214605.09375], [254.228821, 12419.816406], [255.175537, 36006.414062], [255.210297, 68156.0625], [259.169342, 134517.046875], [261.184662, 99217.820312], [263.179138, 16358.199219], [269.190094, 8151.891602], [271.169037, 10739.21582], [273.184875, 102273.398438], [275.200592, 12885.171875], [277.194397, 7725.749023], [285.183746, 12466.183594], [287.199249, 39302.898438], [293.22641, 9489.561523], [295.205292, 9599.842773], [295.242065, 11679.188477], [299.201416, 29027.224609], [301.21698, 8750.475586], [309.224487, 12627.800781], [309.258301, 23811.314453], [313.216309, 11613.588867], [319.242188, 87733.742188], [337.251984, 92209.875], [355.262634, 1366059.125], [356.264893, 7557.593262], [373.271912, 8790.739258], [473.566254, 5752.641113], [492.348541, 19367.294922], [510.356934, 170436.8125], [528.367859, 3431482.25], [528.530396, 18499.373047], [529.369263, 15769.583984]], "ms2_explained_intensity": 0.8463}, {"metadata": {"COMPOUND_NAME": "Phosphoethanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "532.302000", "EXACTMASS": "531.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H46NO8P/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35-36(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H2,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341938", "EXTRACTSCAN": "271", "SCANS": "271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "271", "FORMULA": "C26H46NO8P", "INCHIAUX": "HWVINTCETUZLTE-YBPRPYPBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-001j-2614490000-c1419b89c139241b2c7a"}, "peaks": [[51.440651, 1982.180298], [59.14444, 6042.995117], [61.43885, 2168.859375], [71.24649, 2577.731445], [81.070297, 2497.999268], [86.839432, 2634.666504], [91.054611, 5326.868164], [92.547813, 5109.313477], [92.554077, 10606.568359], [105.070099, 5130.20459], [107.086014, 5866.29834], [119.08593, 5208.452637], [120.080643, 11062.725586], [121.10154, 5082.209961], [131.085785, 5352.312988], [133.101013, 7627.107422], [142.026306, 25200.572266], [142.113586, 2702.250732], [145.101288, 11315.514648], [147.116531, 4884.746582], [157.100601, 3061.510498], [159.117004, 6204.796875], [160.042587, 3633.22876], [171.11673, 3242.501953], [185.132935, 7147.309082], [199.148636, 5351.70166], [205.209091, 3456.906494], [213.163605, 5112.224609], [227.179047, 7645.067871], [239.17952, 5379.849121], [254.203125, 4194.386719], [255.20993, 3924.104248], [319.24408, 3188.06958], [355.262054, 22670.435547], [380.295776, 3938.78125], [398.305542, 44254.976562], [416.314972, 19085.863281], [434.323029, 19522.09375], [496.282227, 45517.824219], [514.291809, 35958.726562], [515.356018, 4936.791992], [532.303711, 113940.992188], [532.37854, 4994.133789]], "ms2_explained_intensity": 0.6735}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.308000", "EXACTMASS": "589.302", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H48NO10P/c1-14(5-8-23(32)33)18-6-7-19-24-20(13-22(31)28(18,19)4)27(3)10-9-17(11-16(27)12-21(24)30)29-25(26(34)35)15(2)39-40(36,37)38/h14-22,24-25,29-31H,5-13H2,1-4H3,(H,32,33)(H,34,35)(H2,36,37,38)/t14-,15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341939", "EXTRACTSCAN": "272", "SCANS": "272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "272", "FORMULA": "C28H48NO10P", "INCHIAUX": "LRTIBDCJFKGXGF-FDPBPCHRSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0udl-2932110000-fd55d40df19e4220a3a3"}, "peaks": [[52.944431, 2734.050781], [56.05022, 2973.905762], [91.054543, 2610.568848], [92.550507, 11775.02832], [92.555901, 3751.116211], [102.055283, 50027.574219], [104.959084, 3106.86377], [115.112572, 2544.359131], [119.085587, 3469.165527], [127.476967, 2696.161865], [133.101379, 2742.093262], [145.101318, 4703.546387], [147.116669, 3740.092041], [159.116943, 3407.039551], [197.656815, 2977.050537], [199.147446, 3902.801758], [200.03183, 22566.015625], [227.142822, 3253.743408], [252.174271, 3672.409912], [318.674225, 3339.908447], [322.683624, 2994.705078], [355.262878, 17522.621094], [386.185364, 2812.92041], [416.499939, 2994.022461], [492.332794, 15098.570312], [572.297546, 3662.154297], [590.30658, 9781.014648]], "ms2_explained_intensity": 0.7479}, {"metadata": {"COMPOUND_NAME": "Alanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "464.336000", "EXACTMASS": "463.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C27H45NO5/c1-15(5-8-23(30)31)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28-16(2)25(32)33)13-17(26)14-22(24)29/h15-22,24,28-29H,5-14H2,1-4H3,(H,30,31)(H,32,33)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341940", "EXTRACTSCAN": "273", "SCANS": "273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "273", "FORMULA": "C27H45NO5", "INCHIAUX": "QRGYALCTZSFKCA-NTPYEKEJSA-N", "SELFIES": "[C][C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-06r2-3931300000-9246fb8767699b59fa7f"}, "peaks": [[51.590279, 5223.640625], [51.592869, 42705.914062], [55.055069, 33055.96875], [56.685349, 3854.69873], [57.665562, 3932.460205], [61.861771, 3364.270264], [62.072559, 3588.699951], [67.054977, 85293.570312], [69.070557, 21606.828125], [73.793732, 4526.879883], [79.054817, 51987.164062], [81.065514, 5871.343262], [81.07045, 185361.15625], [83.049782, 11424.094727], [83.086113, 68471.375], [85.065308, 27144.146484], [90.043663, 5935.445801], [90.055443, 615350.875], [90.061241, 10134.658203], [90.290497, 4794.836426], [91.054581, 46762.527344], [92.550262, 25603.037109], [93.064438, 4802.484863], [93.070358, 144478.359375], [93.074783, 3448.889893], [94.855431, 3569.083008], [95.048973, 5432.8125], [95.081482, 6753.344238], [95.08593, 247522.84375], [95.092278, 5827.658691], [95.467537, 3523.808594], [97.065224, 8420.473633], [97.101753, 8418.863281], [98.60331, 4251.004883], [99.044319, 28938.228516], [101.060181, 37795.613281], [105.070213, 163451.515625], [107.085762, 239433.75], [107.09317, 5962.299805], [109.064957, 25005.783203], [109.101402, 275655.9375], [111.080788, 9729.755859], [117.07016, 17188.439453], [119.085602, 223559.546875], [119.094276, 5822.177246], [121.065071, 4688.20752], [121.092163, 4443.520996], [121.101212, 216678.546875], [121.110207, 4634.492676], [123.080498, 18039.365234], [123.116837, 47130.089844], [125.096718, 4966.894531], [127.075119, 20951.541016], [128.070358, 6892.132324], [129.069809, 5599.274902], [131.085419, 66465.375], [133.101044, 249478.0625], [135.080353, 26697.503906], [135.105881, 6833.946289], [135.116669, 253054.15625], [137.096085, 15312.933594], [137.132477, 16798.488281], [139.075119, 7960.745605], [141.090714, 9641.763672], [143.085495, 19291.572266], [145.101044, 126323.0625], [147.080688, 13537.873047], [147.107239, 5175.766113], [147.116623, 329562.375], [149.095871, 42908.933594], [149.122055, 4111.339355], [149.132278, 223449.140625], [149.14447, 8756.59668], [153.090714, 31900.882812], [155.085922, 13694.852539], [157.101395, 30318.285156], [159.116608, 133161.375], [160.124054, 6862.950195], [161.09584, 12779.864258], [161.118607, 10617.003906], [161.132233, 245403.53125], [163.11174, 29258.394531], [163.147797, 148835.46875], [165.091156, 13817.4375], [165.127548, 5561.148926], [167.106491, 34072.765625], [169.100784, 40546.554688], [171.116638, 29013.738281], [173.096512, 9297.381836], [173.132324, 85872.28125], [175.111771, 31651.814453], [175.147888, 123057.195312], [177.090469, 7610.097168], [177.127441, 38813.777344], [177.163284, 30089.142578], [179.106812, 19470.476562], [181.121918, 40247.847656], [183.116837, 31596.474609], [185.132339, 46676.226562], [187.111847, 12087.087891], [187.147751, 97765.4375], [188.225708, 4175.118652], [189.12822, 25400.847656], [189.163498, 68176.515625], [189.179031, 6627.807129], [191.106781, 11333.785156], [191.143127, 7103.785645], [191.178818, 4992.616699], [193.122192, 81244.789062], [195.13765, 84244.804688], [196.124222, 12706.102539], [197.132034, 26010.775391], [199.148331, 23116.572266], [201.127518, 6045.020996], [201.163528, 128812.976562], [203.142822, 35254.746094], [203.179214, 44544.316406], [205.122482, 8204.322266], [205.158157, 5680.765625], [207.137604, 64553.921875], [209.135254, 4855.140625], [209.153381, 24659.742188], [211.147766, 104979.90625], [213.163605, 19272.875], [215.143829, 15008.304688], [215.179092, 194247.203125], [217.159103, 12645.5], [217.194366, 38391.460938], [219.13858, 6850.016602], [221.153091, 114499.734375], [223.169174, 14402.402344], [225.163559, 42769.511719], [227.179108, 10193.798828], [229.158661, 55706.785156], [229.19426, 70456.21875], [231.174286, 5437.25293], [233.152924, 23366.583984], [235.168854, 50772.3125], [237.162476, 8263.410156], [239.178223, 26439.025391], [241.195801, 8319.511719], [243.173462, 26168.673828], [243.210281, 45424.78125], [247.168945, 159330.890625], [249.184021, 46808.160156], [255.209656, 6183.960938], [257.190155, 20779.363281], [257.226166, 20271.832031], [261.184357, 115460.6875], [263.200073, 25852.628906], [273.185883, 5551.352051], [275.200012, 93447.65625], [283.202301, 5386.737793], [287.199921, 8918.694336], [289.215057, 16084.540039], [297.222046, 6263.891113], [301.215424, 17286.720703], [311.273132, 46155.730469], [315.232574, 13739.8125], [321.256805, 69217.945312], [339.267761, 66271.234375], [357.277954, 682070.125], [400.319794, 35248.90625], [418.332458, 7549.602539], [428.315033, 22290.117188], [443.041077, 5080.905762], [446.325653, 968001.9375], [464.336334, 873933.5625], [469.169708, 4974.23877]], "ms2_explained_intensity": 0.8873}, {"metadata": {"COMPOUND_NAME": "Alanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "464.337000", "EXACTMASS": "463.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C27H45NO5/c1-15(5-8-23(30)31)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28-16(2)25(32)33)13-17(26)14-22(24)29/h15-22,24,28-29H,5-14H2,1-4H3,(H,30,31)(H,32,33)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341941", "EXTRACTSCAN": "274", "SCANS": "274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "274", "FORMULA": "C27H45NO5", "INCHIAUX": "QRGYALCTZSFKCA-NTPYEKEJSA-N", "SELFIES": "[C][C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-08fr-3942300000-768892ac51ad22502913"}, "peaks": [[51.592819, 33722.652344], [53.039661, 4264.038086], [55.054989, 15871.137695], [55.282661, 4322.546875], [63.959019, 4873.598633], [67.054909, 51129.1875], [69.070511, 11425.126953], [79.054733, 20479.025391], [80.471764, 5735.329102], [81.070473, 95123.304688], [83.04966, 8110.958496], [83.085991, 33734.878906], [85.065308, 16918.080078], [87.438316, 4411.09375], [88.934258, 4479.001953], [90.055443, 379507.9375], [90.060219, 5146.372559], [90.061363, 7599.053223], [91.054581, 26684.257812], [92.549942, 29541.277344], [92.556107, 9740.973633], [93.070374, 68246.773438], [95.080391, 7807.747559], [95.08596, 116905.023438], [95.091949, 2796.289062], [97.065468, 4573.496582], [97.101517, 8030.062988], [99.044327, 17249.013672], [101.059753, 21289.103516], [104.740913, 4569.660156], [105.070213, 93388.65625], [107.0858, 111751.609375], [109.064857, 9649.442383], [109.101387, 141268.296875], [117.069633, 7893.398438], [119.08567, 121987.359375], [121.101257, 120483.179688], [123.080292, 11973.638672], [123.117027, 24829.632812], [125.060188, 6263.965332], [127.074997, 14897.763672], [129.048615, 4646.974609], [131.085541, 43600.636719], [133.101044, 123234.398438], [135.080399, 14432.895508], [135.116699, 133752.5], [137.132065, 9626.412109], [141.742889, 5658.056152], [143.085388, 11730.868164], [145.092667, 4943.694336], [145.101166, 57593.925781], [147.116608, 176789.40625], [149.096054, 14124.021484], [149.113831, 5102.401367], [149.132355, 134072.125], [149.14415, 5316.430664], [149.98642, 5025.892578], [153.090652, 20010.355469], [155.085159, 7146.966309], [157.100967, 18867.826172], [159.116577, 71507.585938], [160.124832, 7826.279297], [161.096725, 5221.75293], [161.132248, 142091.109375], [163.111191, 18262.013672], [163.147781, 70039.71875], [165.091064, 7827.03125], [167.106247, 16803.783203], [169.101089, 24037.328125], [171.116501, 15130.583008], [173.131744, 39124.855469], [175.111771, 14040.65332], [175.147934, 84144.71875], [177.127518, 18297.783203], [177.163208, 20210.966797], [179.106628, 14849.939453], [181.121399, 25528.587891], [183.116638, 21406.78125], [185.132553, 27407.685547], [187.147949, 42762.554688], [189.127274, 18188.996094], [189.163055, 30698.732422], [193.12207, 57068.046875], [195.119507, 5269.261719], [195.137482, 35291.949219], [196.124344, 8290.264648], [197.131668, 14637.072266], [199.147598, 16795.275391], [201.163651, 91903.695312], [203.142548, 17185.582031], [203.179031, 26500.677734], [205.159134, 4894.518066], [207.138, 33498.460938], [209.15361, 15051.418945], [210.139175, 6655.35498], [211.147888, 60319.644531], [213.163376, 13762.004883], [215.144363, 6309.768555], [215.179001, 104183.765625], [217.156921, 7571.975586], [217.194565, 22504.333984], [221.152725, 59479.753906], [223.169296, 16455.353516], [225.163574, 39366.230469], [229.158936, 39574.136719], [229.194931, 38790.910156], [231.175919, 5452.056641], [233.153366, 17579.113281], [235.168823, 31005.003906], [239.178345, 14780.15332], [243.174149, 22150.207031], [243.209824, 27765.466797], [247.168472, 105087.1875], [249.18425, 24563.253906], [257.188873, 12831.032227], [257.226837, 9201.292969], [261.184631, 112583.695312], [275.200165, 58363.941406], [289.214325, 10755.37793], [293.694427, 5655.318359], [297.222809, 8321.298828], [297.256378, 5726.573242], [311.272552, 49916.820312], [321.256744, 56859.800781], [339.26767, 56815.25], [357.278046, 551750.25], [444.813202, 4785.431641], [446.324768, 57865.730469], [464.336121, 712037.0], [464.404327, 12338.826172], [486.603577, 5281.828613]], "ms2_explained_intensity": 0.8364}, {"metadata": {"COMPOUND_NAME": "Arginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.401000", "EXACTMASS": "548.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N4O5/c1-17(6-9-25(36)37)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)35)34-23(27(38)39)5-4-14-33-28(31)32/h17-24,26,34-35H,4-16H2,1-3H3,(H,36,37)(H,38,39)(H4,31,32,33)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341942", "EXTRACTSCAN": "275", "SCANS": "275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "275", "INCHIAUX": "DUMSHHFGAOLAOQ-UIFXZTQVSA-N", "FORMULA": "C30H52N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0002-3900180000-29f42a8f60b08455aeaa"}, "peaks": [[51.50576, 2120.760498], [54.82394, 2138.933838], [58.207069, 2406.43457], [60.056221, 9100.826172], [61.044411, 23454.65625], [62.28418, 2879.918945], [67.05481, 4364.972168], [70.065849, 62680.714844], [72.081543, 26486.035156], [74.963272, 3269.678711], [80.10537, 2602.188477], [81.070236, 6963.699219], [84.509644, 2897.548096], [92.553169, 16080.106445], [93.070236, 5796.504883], [95.0858, 8016.938965], [97.076408, 13102.884766], [98.059837, 3561.349854], [105.070229, 9101.356445], [107.085602, 9822.344727], [109.101509, 13169.801758], [112.087143, 40313.140625], [114.102768, 70227.679688], [115.086563, 3401.813477], [116.07077, 70701.804688], [119.08551, 14316.961914], [121.101143, 12262.15918], [130.097229, 35706.050781], [130.359314, 3241.086914], [131.085236, 4069.363281], [133.101471, 8776.711914], [135.116669, 9542.84082], [145.101105, 6559.208496], [147.116837, 12842.974609], [149.132477, 8249.345703], [158.092316, 81378.101562], [159.116364, 5336.066895], [161.132446, 8901.374023], [163.147705, 3561.036133], [173.132416, 5060.164551], [175.119095, 21748.255859], [175.147934, 5857.692871], [185.132446, 3006.366455], [187.147964, 5046.106445], [191.618912, 3399.343262], [193.121994, 5164.548828], [201.162796, 6056.199219], [215.179169, 4518.787598], [217.193863, 3622.547119], [229.195465, 3807.88208], [231.909271, 4043.196045], [247.169525, 6339.941406], [261.186523, 5097.87793], [330.893921, 3266.928711], [349.063232, 3425.946045], [357.278839, 12704.540039], [400.770813, 3206.416504], [446.361755, 20841.853516], [447.844055, 3264.55249], [472.341736, 3987.164307], [490.352295, 46573.046875], [503.398193, 5342.994629], [505.410431, 11512.691406], [531.389893, 12838.62207], [549.40033, 448202.5625]], "ms2_explained_intensity": 0.5218}, {"metadata": {"COMPOUND_NAME": "Arginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.401000", "EXACTMASS": "548.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N4O5/c1-17(6-9-25(36)37)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)35)34-28(32)33-14-4-5-23(31)27(38)39/h17-24,26,35H,4-16,31H2,1-3H3,(H,36,37)(H,38,39)(H3,32,33,34)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341943", "EXTRACTSCAN": "276", "SCANS": "276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "276", "INCHIAUX": "PICLGJYLDKPVRV-UIFXZTQVSA-N", "FORMULA": "C30H52N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0002-3900180000-29f42a8f60b08455aeaa"}, "peaks": [[51.50576, 2120.760498], [54.82394, 2138.933838], [58.207069, 2406.43457], [60.056221, 9100.826172], [61.044411, 23454.65625], [62.28418, 2879.918945], [67.05481, 4364.972168], [70.065849, 62680.714844], [72.081543, 26486.035156], [74.963272, 3269.678711], [80.10537, 2602.188477], [81.070236, 6963.699219], [84.509644, 2897.548096], [92.553169, 16080.106445], [93.070236, 5796.504883], [95.0858, 8016.938965], [97.076408, 13102.884766], [98.059837, 3561.349854], [105.070229, 9101.356445], [107.085602, 9822.344727], [109.101509, 13169.801758], [112.087143, 40313.140625], [114.102768, 70227.679688], [115.086563, 3401.813477], [116.07077, 70701.804688], [119.08551, 14316.961914], [121.101143, 12262.15918], [130.097229, 35706.050781], [130.359314, 3241.086914], [131.085236, 4069.363281], [133.101471, 8776.711914], [135.116669, 9542.84082], [145.101105, 6559.208496], [147.116837, 12842.974609], [149.132477, 8249.345703], [158.092316, 81378.101562], [159.116364, 5336.066895], [161.132446, 8901.374023], [163.147705, 3561.036133], [173.132416, 5060.164551], [175.119095, 21748.255859], [175.147934, 5857.692871], [185.132446, 3006.366455], [187.147964, 5046.106445], [191.618912, 3399.343262], [193.121994, 5164.548828], [201.162796, 6056.199219], [215.179169, 4518.787598], [217.193863, 3622.547119], [229.195465, 3807.88208], [231.909271, 4043.196045], [247.169525, 6339.941406], [261.186523, 5097.87793], [330.893921, 3266.928711], [349.063232, 3425.946045], [357.278839, 12704.540039], [400.770813, 3206.416504], [446.361755, 20841.853516], [447.844055, 3264.55249], [472.341736, 3987.164307], [490.352295, 46573.046875], [503.398193, 5342.994629], [505.410431, 11512.691406], [531.389893, 12838.62207], [549.40033, 448202.5625]], "ms2_explained_intensity": 0.5218}, {"metadata": {"COMPOUND_NAME": "Asparagine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.342000", "EXACTMASS": "506.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O6/c1-15(4-7-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)31)30-21(26(35)36)14-23(29)32/h15-22,25,30-31H,4-14H2,1-3H3,(H2,29,32)(H,33,34)(H,35,36)/t15-,16+,17?,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341944", "EXTRACTSCAN": "277", "SCANS": "277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "277", "FORMULA": "C28H46N2O6", "INCHIAUX": "ORKWYHKGPGDWEV-ZYGUGNOFSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a5i-4910330000-3483918dff4f65556123"}, "peaks": [[54.12645, 2047.897217], [55.903858, 2213.119629], [56.371109, 3456.109619], [59.725899, 2239.678711], [67.054993, 2322.217285], [81.070473, 4133.21875], [83.376373, 2495.237549], [87.055611, 7918.845215], [92.548058, 9454.485352], [92.554672, 13343.451172], [93.07029, 5525.54834], [95.085716, 5126.60791], [105.070236, 4550.104004], [107.085541, 5721.868164], [109.10157, 6574.858398], [115.292213, 2459.1521], [116.034348, 3896.356934], [119.085457, 3162.77832], [121.101059, 7232.862305], [133.060593, 53065.589844], [133.100937, 7016.92627], [135.11644, 7752.689453], [145.100616, 4077.487061], [147.116257, 8726.469727], [149.132172, 4262.984863], [159.116837, 3336.021973], [161.132065, 4306.208984], [201.163742, 4305.544922], [215.179871, 6564.609863], [240.182022, 3386.201904], [275.198944, 3044.829834], [298.631775, 2697.618408], [357.277405, 10715.765625], [430.295532, 6395.40332], [458.160065, 2834.109619], [489.332245, 36234.292969], [507.340973, 53392.277344]], "ms2_explained_intensity": 0.6958}, {"metadata": {"COMPOUND_NAME": "Asparagine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.343000", "EXACTMASS": "506.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O6/c1-15(4-7-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)31)30-21(26(35)36)14-23(29)32/h15-22,25,30-31H,4-14H2,1-3H3,(H2,29,32)(H,33,34)(H,35,36)/t15-,16+,17?,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341945", "EXTRACTSCAN": "278", "SCANS": "278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "278", "FORMULA": "C28H46N2O6", "INCHIAUX": "ORKWYHKGPGDWEV-ZYGUGNOFSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a59-2921030000-7bf9d2e5a8dbaaa9782e"}, "peaks": [[53.325142, 2422.531982], [55.054981, 4483.641602], [56.371159, 15778.680664], [57.520302, 2630.62915], [67.054626, 7916.3125], [69.070267, 2424.87793], [70.06562, 4745.178223], [74.024117, 11938.097656], [79.054604, 5816.648438], [79.566872, 2465.144775], [81.070374, 23304.855469], [83.085953, 7885.975098], [85.065109, 3380.415283], [87.055801, 59934.5], [88.039574, 8158.815918], [91.054382, 3926.709473], [92.550468, 17756.783203], [93.070297, 15680.686523], [95.085899, 29536.597656], [101.060173, 5873.056641], [105.07029, 19235.617188], [107.085777, 27276.539062], [109.101433, 33590.003906], [116.034409, 17949.806641], [116.070427, 6185.654297], [119.08564, 24792.546875], [121.101303, 27445.324219], [123.116524, 6561.17334], [129.069458, 3218.352295], [131.085037, 4314.333984], [133.060699, 329095.78125], [133.069611, 3423.062988], [133.100922, 29997.537109], [134.044983, 5020.148926], [135.080566, 4516.527344], [135.116791, 24160.169922], [145.100616, 11754.24707], [147.116745, 40162.796875], [149.096146, 4288.485352], [149.132492, 23542.056641], [157.100937, 4020.535889], [159.116333, 12281.616211], [161.131958, 29001.382812], [163.147919, 15613.052734], [173.131699, 5818.86377], [175.111526, 5125.139648], [175.148224, 14308.225586], [185.132996, 3468.588867], [187.147598, 13704.121094], [189.163788, 5765.64502], [193.121597, 6298.725098], [195.137375, 8808.626953], [199.147156, 5923.975586], [201.163605, 14612.142578], [203.142578, 6788.813965], [203.178802, 6703.683594], [207.137344, 6530.82373], [211.147217, 10117.567383], [215.179489, 21948.675781], [217.195007, 4614.996582], [221.153778, 8384.320312], [225.163696, 6969.507812], [229.159576, 7213.642578], [229.193481, 4610.62207], [234.382629, 2895.625488], [235.167664, 4045.922119], [243.17366, 3997.581299], [243.210312, 7456.65625], [247.168457, 15843.702148], [249.184036, 6475.760742], [261.184235, 20286.669922], [275.200928, 13493.448242], [289.213684, 3537.145752], [311.272522, 6602.689453], [321.25589, 5155.651855], [339.270935, 6207.022461], [355.259705, 7393.011719], [357.277649, 78517.789062], [443.092865, 2967.523682], [448.303223, 7314.520996], [489.32959, 31542.732422], [501.579651, 3285.893555], [507.340424, 269278.46875]], "ms2_explained_intensity": 0.7963}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.326000", "EXACTMASS": "507.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H45NO7/c1-15(4-7-23(31)32)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21(26(35)36)14-24(33)34/h15-22,25,29-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t15-,16+,17?,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341946", "EXTRACTSCAN": "279", "SCANS": "279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "279", "FORMULA": "C28H45NO7", "INCHIAUX": "AJSHJHRQFZZDCW-ZYGUGNOFSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a5c-2921110000-39777e0af403a552cc24"}, "peaks": [[50.59367, 3098.177979], [54.479389, 13249.321289], [55.054932, 8229.56543], [56.478069, 2949.698242], [56.480499, 9218.548828], [65.458366, 2743.00293], [67.054939, 15147.067383], [69.070442, 3750.522949], [74.024391, 25847.091797], [79.054703, 13930.53125], [81.06617, 3860.939941], [81.070488, 52953.539062], [82.75235, 3008.870605], [83.086098, 18030.257812], [85.065308, 7877.938477], [88.034683, 3567.704102], [88.039833, 49306.878906], [88.965248, 3065.41748], [91.05468, 9307.37793], [92.548683, 11708.164062], [92.555206, 7919.25], [93.070251, 36796.460938], [95.080353, 4531.396484], [95.08596, 64295.875], [97.065666, 3245.983154], [97.101257, 5006.349121], [99.044189, 7981.837891], [101.05999, 12147.454102], [105.070213, 35495.546875], [107.085716, 58483.308594], [109.064812, 4873.799316], [109.101387, 63082.566406], [116.034317, 36933.664062], [117.070007, 4094.231445], [119.08567, 51068.097656], [121.101219, 55919.132812], [123.08046, 5448.131836], [123.116539, 9739.166992], [127.07518, 7605.106934], [131.085602, 15727.826172], [133.101074, 63711.535156], [134.044632, 241414.765625], [135.080627, 4147.428711], [135.116714, 60373.214844], [137.131683, 3535.274902], [143.085266, 8853.96875], [145.100739, 35230.027344], [147.116699, 79280.734375], [148.001068, 3040.442627], [149.095901, 8035.788086], [149.132309, 51231.429688], [153.090637, 5804.680664], [157.101334, 6617.796875], [159.116531, 37492.027344], [161.132172, 57226.726562], [163.111588, 3615.810303], [163.147766, 37817.753906], [167.106735, 7643.32666], [167.441849, 3363.949463], [169.10083, 11205.637695], [171.116226, 7265.361328], [173.13208, 17870.595703], [175.111557, 10318.382812], [175.148224, 30835.644531], [177.127182, 8785.630859], [177.163574, 9864.386719], [179.106537, 5006.72168], [181.121735, 8697.664062], [183.116669, 8168.921875], [185.132187, 13222.036133], [187.147598, 23635.712891], [188.112106, 3382.520752], [189.127182, 3778.604736], [189.163818, 12430.196289], [193.121674, 15285.533203], [195.137634, 19026.951172], [196.123947, 5894.326172], [197.132248, 5891.990234], [199.147293, 6994.114258], [201.163651, 28286.341797], [203.142456, 5430.998047], [203.179367, 11934.964844], [207.137451, 13080.419922], [209.153015, 4682.601562], [211.14772, 23409.994141], [213.163742, 5751.862305], [215.144455, 3301.2854], [215.179092, 45261.234375], [217.157303, 4102.705078], [217.194794, 8929.844727], [219.137238, 3570.250244], [221.153427, 29904.744141], [225.162735, 6382.750977], [227.178589, 5715.087402], [229.158737, 16295.425781], [229.195023, 12514.907227], [232.796356, 3912.293945], [233.153854, 4305.290527], [235.168488, 10296.575195], [239.17981, 5911.481934], [243.173431, 6895.849609], [243.210388, 12745.802734], [247.169067, 45626.46875], [249.184891, 10521.273438], [257.18866, 3359.370117], [257.225708, 5511.264648], [261.184387, 29369.818359], [263.200317, 4544.685059], [275.200653, 28501.632812], [279.211853, 4781.784668], [280.230804, 3173.949463], [282.480835, 3446.093262], [301.214142, 4738.075195], [311.272064, 10657.583984], [315.230621, 4326.388184], [321.256866, 18966.597656], [339.267548, 17342.236328], [357.278229, 187031.046875], [472.30426, 13468.25], [490.315369, 262994.65625], [490.389313, 6822.978027], [508.325836, 180554.578125]], "ms2_explained_intensity": 0.8945}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.344000", "EXACTMASS": "521.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO7/c1-16(4-8-24(32)33)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(14-17(28)15-23(26)31)30-22(27(36)37)7-9-25(34)35/h16-23,26,30-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341947", "EXTRACTSCAN": "280", "SCANS": "280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "280", "FORMULA": "C29H47NO7", "INCHIAUX": "UEKGNKXQXAINHA-LSXVPSKYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0fka-2911050000-c9c4f3d64bfa7ae0f509"}, "peaks": [[53.92664, 2104.150146], [58.03759, 4233.839355], [63.069641, 2138.411621], [67.054817, 5039.540527], [81.070213, 4366.224609], [84.0448, 11121.330078], [92.550209, 16572.689453], [93.070198, 6988.069336], [95.085747, 8636.844727], [100.75354, 2915.303955], [102.055222, 5445.359863], [105.070229, 7671.416016], [107.085518, 8858.608398], [109.101357, 10793.544922], [118.031754, 3076.075928], [119.085587, 8374.186523], [121.100937, 9572.90332], [130.050003, 16963.792969], [131.015198, 3065.899902], [131.085464, 6328.129883], [133.101135, 14927.167969], [135.11644, 12010.538086], [145.101181, 5952.621582], [147.116699, 12696.59375], [148.042206, 7067.878418], [148.060059, 38427.644531], [149.132202, 10628.584961], [150.058197, 7781.098145], [159.116623, 11229.825195], [161.132156, 10579.805664], [169.101868, 3723.142822], [173.132996, 4790.138184], [175.147644, 6436.002441], [187.148209, 4395.652344], [201.16394, 4229.297852], [211.147781, 5732.400879], [213.164032, 3301.621826], [215.179565, 6134.407227], [221.154587, 4364.646484], [247.168671, 9677.429688], [261.185089, 5532.949707], [327.44165, 2759.527344], [350.129059, 2915.116943], [355.260193, 5095.223145], [357.278137, 20217.658203], [366.074707, 2886.085693], [426.71051, 3005.860352], [504.331543, 52226.128906], [522.340088, 86086.90625], [522.423096, 2550.463867]], "ms2_explained_intensity": 0.7198}, {"metadata": {"COMPOUND_NAME": "Glutamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.359000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O6/c1-16(4-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(14-17(28)15-23(26)32)31-22(27(36)37)7-8-24(30)33/h16-23,26,31-32H,4-15H2,1-3H3,(H2,30,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341948", "EXTRACTSCAN": "281", "SCANS": "281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "281", "FORMULA": "C29H48N2O6", "INCHIAUX": "NLNXYFWUVWLCOP-LSXVPSKYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00ea-2900040000-65068e0c261980653b32"}, "peaks": [[52.41526, 2781.690918], [53.22805, 2513.969971], [55.05489, 2982.151611], [57.92844, 14508.373047], [60.029331, 2473.594482], [67.054733, 4329.919434], [69.139763, 2671.095459], [81.070213, 12066.44043], [83.085869, 3786.969238], [84.040398, 3962.525635], [84.044937, 49584.089844], [84.081032, 3463.742676], [91.054604, 4293.02832], [92.55043, 16139.609375], [93.070602, 5345.569824], [95.085938, 15441.447266], [99.044632, 3414.735107], [101.059601, 3696.140625], [101.071114, 5471.641602], [102.054619, 2940.104004], [102.280899, 2610.718506], [105.069862, 10834.133789], [107.085648, 14054.485352], [109.101471, 19154.294922], [119.085823, 17781.46875], [119.251411, 2621.867432], [121.101547, 13486.154297], [123.117302, 3158.501465], [127.075127, 3031.743164], [130.04982, 165459.84375], [130.085922, 4579.775879], [131.084473, 5361.635742], [133.101379, 14823.503906], [135.116348, 11585.098633], [145.100845, 5518.319336], [147.076248, 120145.3125], [147.116821, 17695.007812], [148.823669, 2726.395752], [149.132263, 14443.412109], [155.084625, 3556.986572], [159.116013, 8591.517578], [161.132355, 17903.402344], [163.147049, 8884.864258], [173.131927, 3401.791016], [175.111115, 2783.032227], [175.147766, 10096.557617], [176.944824, 2754.852295], [183.115997, 4245.741699], [187.148087, 5149.387207], [187.969131, 2978.424072], [193.122437, 4107.436035], [201.163132, 6043.39209], [203.179352, 4217.752441], [211.148697, 3586.640381], [215.178986, 8596.480469], [217.351166, 3027.883789], [221.153122, 6660.263184], [247.168503, 8679.317383], [261.184143, 7092.874512], [264.523224, 2711.522217], [275.199585, 3281.869141], [357.278198, 23919.306641], [497.115784, 2967.393311], [503.344604, 8224.762695], [521.355347, 232131.296875]], "ms2_explained_intensity": 0.6994}, {"metadata": {"COMPOUND_NAME": "glycylvaline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.389000", "EXACTMASS": "548.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H52N2O6/c1-17(2)28(29(38)39)33-25(35)16-32-20-10-12-30(4)19(14-20)15-24(34)27-22-8-7-21(18(3)6-9-26(36)37)31(22,5)13-11-23(27)30/h17-24,27-28,32,34H,6-16H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341949", "EXTRACTSCAN": "282", "SCANS": "282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "282", "FORMULA": "C31H52N2O6", "INCHIAUX": "AMNQALHPXJPVDE-ZTNBEENQSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004j-1910030000-e34e517a593d055500ad"}, "peaks": [[55.055099, 24528.539062], [57.301861, 2949.8396], [59.041931, 47089.203125], [61.039749, 4774.805176], [61.043091, 43036.839844], [61.053249, 3174.103271], [64.393929, 4142.483398], [67.054993, 37881.726562], [69.070427, 13377.914062], [71.298714, 3134.222656], [71.338867, 2803.673828], [72.077362, 9801.818359], [72.081467, 307056.78125], [72.085663, 9712.016602], [78.503357, 3552.31665], [79.054848, 27789.378906], [81.066177, 5771.401367], [81.070503, 88425.140625], [83.04953, 8921.932617], [83.085968, 35582.191406], [85.064972, 12472.435547], [91.05481, 29664.873047], [92.553574, 13363.545898], [93.070374, 73189.601562], [95.049713, 5551.628906], [95.08593, 122201.039062], [97.065353, 4740.398438], [97.101387, 5496.51416], [99.044167, 17022.861328], [101.060097, 21378.222656], [105.070168, 86791.078125], [107.08577, 137093.921875], [109.06488, 9561.609375], [109.094307, 7505.777832], [109.101433, 121607.710938], [111.080597, 4241.76709], [117.070084, 6408.586426], [118.086372, 455764.09375], [119.085632, 129943.835938], [119.094307, 4840.288574], [121.101242, 119542.046875], [123.080437, 11521.771484], [123.117203, 23271.779297], [127.075684, 9052.428711], [129.102188, 900722.6875], [131.085587, 29460.039062], [133.101013, 129543.921875], [135.080521, 12718.918945], [135.116684, 126377.523438], [137.095795, 7058.724609], [143.085342, 12506.489258], [145.100967, 60018.152344], [147.080566, 5608.849609], [147.116577, 150872.546875], [147.128448, 7316.510742], [147.874084, 4330.781738], [149.096405, 20478.515625], [149.132339, 107003.78125], [153.090698, 9756.071289], [155.086548, 5693.870605], [155.535629, 3860.151855], [157.096985, 141627.28125], [159.116608, 70364.710938], [161.096619, 7268.606445], [161.132233, 118235.554688], [163.111542, 12834.087891], [163.14772, 48086.410156], [165.091034, 4378.391602], [167.106522, 14235.682617], [169.101028, 22512.394531], [171.116394, 21984.822266], [173.096237, 6902.533691], [173.132401, 41397.390625], [175.107483, 963004.0], [175.147873, 51408.570312], [177.12738, 14362.337891], [177.163651, 12510.856445], [179.106476, 8558.927734], [181.121933, 16917.601562], [183.116501, 18711.453125], [185.132568, 22433.941406], [187.111649, 10431.876953], [187.147751, 44933.253906], [189.126572, 10629.094727], [189.163315, 22127.408203], [191.106247, 5135.626953], [191.14415, 5208.085938], [193.122452, 31627.175781], [195.121307, 5842.887207], [195.137329, 30022.800781], [196.124344, 7132.363281], [197.131805, 19245.074219], [199.1483, 20139.662109], [201.127762, 4612.992188], [201.163605, 48522.4375], [203.142319, 12569.679688], [203.179428, 14855.539062], [205.158875, 6630.918945], [207.137726, 20602.242188], [209.152847, 8707.09375], [211.147797, 49568.582031], [213.163757, 12776.817383], [215.14415, 5897.793945], [215.178955, 65891.570312], [217.15918, 5100.534668], [217.195282, 11721.326172], [221.153915, 46338.609375], [223.170074, 5428.42334], [225.163452, 20163.863281], [229.158859, 18908.982422], [229.193481, 20848.095703], [231.175766, 4465.416504], [233.152405, 9175.363281], [235.168533, 19750.996094], [239.178146, 8059.541016], [241.193161, 5382.638184], [243.174484, 12862.655273], [243.210907, 15945.44043], [247.168747, 57987.390625], [249.184845, 14607.182617], [257.189697, 5348.553711], [257.225372, 6386.056152], [261.184448, 42671.1875], [263.200745, 6243.151367], [266.088013, 4802.050293], [275.200409, 31606.023438], [289.216248, 9461.671875], [301.216858, 8405.333008], [311.272125, 11275.996094], [313.215515, 8259.871094], [315.233948, 5493.440918], [321.258179, 19273.773438], [339.26828, 8866.253906], [345.739716, 4491.050293], [355.262848, 14245.569336], [357.232971, 5822.086914], [357.278137, 148763.953125], [386.304596, 159993.796875], [386.355011, 7710.401367], [404.317169, 13363.599609], [531.37854, 862577.8125], [549.389099, 800716.25]], "ms2_explained_intensity": 0.8734}, {"metadata": {"COMPOUND_NAME": "glycylvaline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.390000", "EXACTMASS": "548.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H52N2O6/c1-17(2)28(29(38)39)33-25(35)16-32-20-10-12-30(4)19(14-20)15-24(34)27-22-8-7-21(18(3)6-9-26(36)37)31(22,5)13-11-23(27)30/h17-24,27-28,32,34H,6-16H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341950", "EXTRACTSCAN": "283", "SCANS": "283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "283", "FORMULA": "C31H52N2O6", "INCHIAUX": "AMNQALHPXJPVDE-ZTNBEENQSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004j-1910020000-34569c9b86495a561c2c"}, "peaks": [[51.553188, 2832.058594], [53.039631, 2566.154785], [53.380161, 2887.452393], [53.925411, 2554.526611], [55.055119, 18550.132812], [55.05711, 2724.438232], [55.814072, 3353.518799], [59.04163, 6174.616211], [60.759949, 2946.029541], [61.039761, 5595.433594], [61.043129, 49927.730469], [61.735489, 3337.301758], [67.054993, 29480.798828], [68.543793, 4290.133789], [69.070442, 7516.154785], [70.065651, 6309.628906], [72.081467, 322246.0], [72.084923, 5294.462891], [72.085587, 8814.068359], [72.087379, 5879.362305], [79.055023, 17747.832031], [81.070473, 70547.101562], [83.049248, 4285.081543], [83.086273, 23500.699219], [84.949142, 3499.647217], [85.065201, 14459.512695], [91.054703, 19112.550781], [92.554382, 9598.838867], [93.070374, 58305.367188], [95.0494, 4105.160156], [95.085907, 89981.421875], [97.101372, 6563.476562], [99.044434, 10353.689453], [101.059937, 9201.799805], [105.064011, 5748.022949], [105.070267, 72434.5625], [105.077103, 7249.253418], [107.085777, 93757.789062], [109.064774, 6453.219727], [109.10144, 97234.367188], [111.092682, 4454.039062], [117.070351, 5017.364746], [118.086372, 477821.875], [119.08567, 81027.703125], [121.101257, 79496.304688], [123.080223, 8495.796875], [123.116638, 18221.707031], [125.202393, 4128.831543], [127.075027, 8434.469727], [129.102203, 942192.5625], [129.122208, 4890.442871], [131.085571, 17071.962891], [133.091293, 5339.900391], [133.101105, 95305.851562], [134.535309, 3305.152344], [135.0802, 9117.939453], [135.116714, 89358.070312], [137.095886, 7938.13916], [137.132248, 5979.999512], [139.076218, 3959.494873], [141.091278, 4668.251953], [143.085373, 13068.297852], [145.10083, 47831.671875], [147.116608, 131024.351562], [149.09613, 14365.644531], [149.132294, 81639.046875], [153.091202, 11780.3125], [155.085953, 7124.574707], [157.096893, 141969.828125], [159.116745, 50526.265625], [160.124634, 4791.11084], [161.09549, 4605.896484], [161.132233, 90947.898438], [163.111282, 9795.576172], [163.14801, 36182.675781], [167.106491, 6867.939453], [169.100586, 17804.757812], [171.116699, 11880.206055], [173.132553, 28744.494141], [175.107513, 1142057.25], [175.147675, 37187.859375], [177.089645, 4381.005371], [177.127213, 9786.764648], [177.163422, 7809.751465], [179.106934, 6752.158691], [181.122284, 12433.205078], [183.117004, 15272.262695], [185.132797, 18709.138672], [187.147964, 28835.652344], [189.126862, 7524.148926], [189.164337, 17952.193359], [193.122726, 23197.697266], [195.137756, 12268.164062], [197.13179, 7090.903809], [199.148026, 14765.624023], [201.129211, 5468.509277], [201.163437, 49233.171875], [203.14267, 10218.867188], [203.179291, 12744.536133], [207.137177, 17394.580078], [209.151443, 4207.927246], [211.147644, 34200.226562], [213.163681, 11826.788086], [215.143707, 7097.906738], [215.179092, 52632.984375], [217.194504, 8363.930664], [221.153168, 33970.578125], [223.168808, 6650.831543], [225.164124, 21212.517578], [227.177612, 5585.030762], [229.158432, 12408.410156], [229.19455, 18567.335938], [231.208664, 4801.76123], [233.153229, 7033.199219], [235.168854, 20719.605469], [239.17952, 10886.368164], [243.173721, 10306.996094], [243.210983, 11462.383789], [247.169113, 46137.699219], [249.184799, 14817.576172], [257.189209, 5865.753906], [261.184174, 47239.425781], [272.628601, 3852.090576], [275.200226, 25517.113281], [301.216309, 5068.61084], [311.273102, 15039.486328], [321.256714, 20222.53125], [339.268524, 15420.487305], [355.261078, 10106.435547], [357.277985, 156912.375], [386.306366, 27366.841797], [404.31546, 50462.785156], [531.297791, 6713.994141], [531.379333, 155066.203125], [549.389282, 940985.875]], "ms2_explained_intensity": 0.8329}, {"metadata": {"COMPOUND_NAME": "Histidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.359000", "EXACTMASS": "529.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H47N3O5/c1-17(4-7-26(35)36)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-19(12-18(29)13-25(27)34)33-24(28(37)38)14-20-15-31-16-32-20/h15-19,21-25,27,33-34H,4-14H2,1-3H3,(H,31,32)(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341951", "EXTRACTSCAN": "284", "SCANS": "284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "284", "FORMULA": "C30H47N3O5", "INCHIAUX": "CTIWBNANFPIHCK-RDDPCOBGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-06si-2900060000-aa717d88aa733583221c"}, "peaks": [[53.17107, 2331.180176], [58.421299, 2570.026611], [58.928558, 10228.305664], [61.451618, 2402.395996], [71.113281, 2718.461426], [77.142326, 2880.681641], [78.074387, 2517.824951], [81.070541, 5125.409668], [83.060806, 6061.431641], [83.086021, 4036.362305], [92.552048, 24717.214844], [93.044487, 2815.942383], [93.070168, 5709.65332], [93.756187, 2968.940186], [95.060722, 9825.701172], [95.08606, 5081.128418], [105.070038, 7133.103516], [107.085251, 5596.13916], [109.101448, 6160.59082], [110.063927, 4172.324219], [110.07151, 106358.585938], [112.087433, 4742.672852], [119.085716, 9078.419922], [121.10125, 5049.589844], [124.648338, 3001.942139], [131.085312, 3154.795654], [133.100906, 6517.062012], [135.117126, 5489.562988], [135.309753, 2702.087158], [145.101654, 3170.643066], [147.117188, 6250.596191], [149.132599, 5406.838379], [156.07663, 118533.414062], [159.117233, 3791.353027], [161.133026, 5198.062988], [173.132187, 3851.157715], [175.148972, 3433.598389], [193.121902, 3664.817627], [247.170563, 3484.390137], [263.689697, 2920.992188], [357.276489, 3219.282227], [360.931152, 3250.349609], [466.343842, 9910.740234], [484.352875, 9948.261719], [492.669189, 3411.337646], [512.346619, 24924.171875], [530.238586, 4047.741699], [530.358093, 206022.109375]], "ms2_explained_intensity": 0.5874}, {"metadata": {"COMPOUND_NAME": "Histidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.359000", "EXACTMASS": "529.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H47N3O5/c1-17(4-7-26(35)36)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-19(12-18(29)13-25(27)34)33-24(28(37)38)14-20-15-31-16-32-20/h15-19,21-25,27,33-34H,4-14H2,1-3H3,(H,31,32)(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341952", "EXTRACTSCAN": "285", "SCANS": "285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "285", "FORMULA": "C30H47N3O5", "INCHIAUX": "CTIWBNANFPIHCK-RDDPCOBGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-08gi-1900030000-da446431465bb92c04e3"}, "peaks": [[55.05508, 37808.929688], [58.925468, 45203.472656], [58.928589, 349972.46875], [60.54565, 21088.744141], [67.055023, 126342.9375], [69.070549, 29423.0], [79.054787, 65033.253906], [81.045311, 36827.890625], [81.070389, 259750.484375], [82.053192, 48503.273438], [83.060913, 330192.25], [83.086143, 66121.265625], [85.06546, 33665.78125], [91.054703, 61951.996094], [92.551193, 200203.84375], [93.045174, 202744.703125], [93.070473, 223066.96875], [95.060783, 346828.0625], [95.085983, 349772.3125], [99.044296, 41577.523438], [100.772179, 26576.712891], [101.060051, 34806.46875], [105.070084, 285161.71875], [107.085823, 349487.875], [109.064743, 28096.757812], [109.101486, 372696.8125], [110.071533, 6910696.5], [112.087303, 144466.53125], [117.070236, 34010.855469], [119.085663, 384893.9375], [121.10125, 308604.90625], [123.117088, 70177.015625], [131.085678, 102989.476562], [133.10112, 331803.90625], [135.116806, 313483.40625], [137.095535, 30112.5625], [143.084869, 38826.808594], [145.10083, 158308.140625], [147.116592, 504262.0], [149.096176, 30156.402344], [149.132278, 213177.546875], [150.945145, 28281.958984], [153.09137, 39927.402344], [155.08519, 29618.464844], [156.07663, 6600191.5], [157.101334, 77401.171875], [159.116623, 209503.875], [161.132202, 332338.4375], [163.147934, 136446.015625], [167.10672, 48696.789062], [169.101074, 42305.804688], [171.116791, 41693.453125], [173.13205, 113794.96875], [175.111359, 57019.664062], [175.148285, 165642.375], [177.127472, 54617.800781], [181.122986, 28424.572266], [183.117157, 67376.820312], [185.13324, 59616.945312], [187.147751, 128890.765625], [189.163742, 49025.363281], [193.122131, 57010.484375], [193.975128, 22298.431641], [195.138367, 57793.023438], [199.148788, 30861.980469], [201.163513, 179443.28125], [203.142609, 57361.058594], [203.179794, 46921.007812], [207.138351, 54677.539062], [211.147202, 128164.9375], [215.143707, 28037.664062], [215.178848, 168437.375], [217.194656, 61369.003906], [221.153122, 81740.0], [223.168686, 24780.414062], [225.163528, 92439.226562], [229.158691, 64277.304688], [229.195999, 43173.078125], [235.169144, 58832.382812], [243.174179, 44867.429688], [243.210281, 31941.652344], [247.169327, 116173.382812], [249.184799, 46112.949219], [261.18512, 125719.101562], [275.200134, 38664.945312], [311.272491, 59172.390625], [313.085114, 24405.361328], [321.256744, 56016.871094], [357.277496, 225244.84375], [468.354462, 55791.023438], [484.352844, 350811.40625], [486.363251, 50070.433594], [512.346741, 94818.0], [530.358276, 6695481.5], [558.077881, 26464.751953]], "ms2_explained_intensity": 0.7551}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.314000", "EXACTMASS": "491.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H45NO4S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22-10-13-34-26(22)33/h16-23,25,29-30H,4-15H2,1-3H3,(H,31,32)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341953", "EXTRACTSCAN": "286", "SCANS": "286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "286", "FORMULA": "C28H45NO4S", "INCHIAUX": "FZACMQHMEZMALZ-DFEKLDILSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0avi-2932200000-9274bb93c2ab6e50fbad"}, "peaks": [[52.7001, 273550.96875], [54.70116, 40098.035156], [55.055092, 184870.46875], [56.050289, 147699.328125], [57.761829, 24669.609375], [67.054993, 415640.21875], [69.070312, 117231.78125], [70.588226, 28901.697266], [71.049568, 31724.019531], [72.066132, 28052.240234], [73.430923, 31938.337891], [77.039001, 35800.601562], [79.054787, 249501.78125], [81.070457, 1078154.375], [83.049438, 41647.542969], [83.081863, 32349.603516], [83.086128, 314309.46875], [85.065193, 124445.179688], [90.037712, 1677060.5], [91.054604, 278004.875], [92.553864, 119840.796875], [93.064468, 32994.019531], [93.070351, 878954.3125], [95.085922, 1258039.125], [95.410583, 26033.892578], [97.06472, 39929.847656], [99.044388, 145256.8125], [100.021713, 27185.988281], [101.060204, 200432.265625], [103.10817, 25594.939453], [105.070183, 897454.625], [107.085793, 1394596.75], [109.064758, 129452.171875], [109.101463, 1231779.625], [111.080711, 34463.632812], [116.070686, 42243.605469], [117.069931, 50634.40625], [118.032257, 3120398.75], [118.039642, 29919.703125], [119.085663, 1263252.125], [121.065239, 34071.75], [121.10128, 1025379.5625], [121.110138, 37117.375], [123.079918, 81727.78125], [123.116821, 293235.6875], [127.075371, 117820.507812], [131.08548, 311336.9375], [133.101105, 1193905.875], [135.0802, 105215.570312], [135.106308, 28988.736328], [135.116699, 1227719.5], [137.095749, 76511.820312], [137.132385, 102107.148438], [139.075165, 40119.9375], [141.090668, 43595.703125], [143.085114, 117688.695312], [145.100983, 650556.0], [146.107269, 40320.316406], [147.080307, 67237.445312], [147.116638, 1518599.0], [147.128448, 68763.890625], [149.096375, 168979.375], [149.13237, 1096568.75], [151.111588, 48761.125], [153.090897, 204093.109375], [155.084839, 66564.601562], [157.100647, 184175.40625], [159.104919, 49590.351562], [159.116653, 632781.25], [160.125595, 37052.9375], [161.095642, 130206.84375], [161.118622, 61421.835938], [161.132187, 1261294.375], [161.14296, 20090.054688], [163.111252, 131882.375], [163.147812, 736198.625], [165.090805, 69179.859375], [165.127533, 49118.46875], [167.106796, 220874.546875], [169.100677, 194731.375], [171.116562, 188197.234375], [173.095367, 43864.109375], [173.132339, 357370.25], [175.111511, 179661.859375], [175.147812, 659167.0], [177.127441, 210503.1875], [177.163208, 190734.8125], [179.106277, 86355.765625], [181.122101, 225846.078125], [183.116623, 181056.53125], [185.132126, 250333.453125], [187.111176, 104299.945312], [187.147797, 434685.8125], [189.127151, 130529.390625], [189.163544, 348013.25], [191.106308, 70290.90625], [191.142349, 49416.042969], [192.943756, 33719.15625], [193.122131, 318252.875], [195.137558, 471090.8125], [196.123886, 82700.507812], [197.132355, 133842.09375], [199.148407, 198208.546875], [201.126556, 53260.542969], [201.163437, 646202.8125], [203.142334, 119187.28125], [203.179367, 236757.0], [205.157944, 78907.8125], [207.137512, 314421.28125], [209.133514, 37389.582031], [209.15358, 84958.796875], [210.139191, 50459.628906], [211.147888, 511432.9375], [213.163116, 139564.828125], [215.145767, 60532.929688], [215.179001, 947440.3125], [217.159439, 60105.617188], [217.194565, 199414.0625], [221.152969, 615121.9375], [223.168442, 66805.335938], [225.163315, 258501.671875], [227.179291, 48976.488281], [229.158585, 264487.25], [229.194595, 318007.8125], [231.173538, 48542.6875], [233.152802, 112059.382812], [235.169037, 313456.15625], [239.179077, 107038.203125], [241.194778, 71857.328125], [243.1745, 96377.046875], [243.210709, 318812.09375], [247.168854, 905865.25], [247.193359, 59325.613281], [249.184479, 270439.21875], [257.188965, 64323.308594], [257.225128, 92571.664062], [261.18454, 654738.25], [263.200531, 123866.421875], [275.200043, 581391.0], [289.216095, 77525.289062], [295.240692, 33193.796875], [297.222443, 49583.132812], [297.257782, 35775.820312], [301.216614, 112565.570312], [311.272949, 247196.390625], [315.233398, 76467.664062], [321.257355, 363099.40625], [339.267822, 372242.6875], [355.263, 52417.402344], [357.278107, 5066105.5], [393.128967, 31245.734375], [446.30777, 361931.3125], [464.320648, 43394.550781], [474.302765, 5072818.5], [492.30722, 819249.1875]], "ms2_explained_intensity": 0.955}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.314000", "EXACTMASS": "491.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H45NO4S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22-10-13-34-26(22)33/h16-23,25,29-30H,4-15H2,1-3H3,(H,31,32)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341954", "EXTRACTSCAN": "287", "SCANS": "287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "287", "FORMULA": "C28H45NO4S", "INCHIAUX": "FZACMQHMEZMALZ-DFEKLDILSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0a4l-3932000000-40cbb386a64535516556"}, "peaks": [[52.185989, 2432.877686], [54.698761, 3001.679932], [54.701241, 6284.939453], [55.054989, 9587.849609], [56.050179, 13877.87207], [67.054993, 25729.568359], [69.070488, 9966.238281], [71.98275, 2875.664307], [73.01107, 3153.247314], [79.054932, 14391.158203], [81.066078, 4982.040039], [81.07048, 60418.828125], [83.049713, 4588.008789], [83.085983, 23547.521484], [85.065353, 10310.820312], [86.015327, 3552.716797], [90.031982, 4198.192871], [90.037697, 162168.5625], [90.041931, 2157.54248], [91.054733, 19589.394531], [92.550209, 13216.28418], [93.070343, 48010.734375], [95.08596, 75193.476562], [97.065193, 3656.827148], [99.044197, 10110.782227], [101.060013, 15243.099609], [105.070213, 54988.679688], [107.085747, 78555.703125], [108.380943, 2805.388184], [109.06485, 8490.663086], [109.10144, 85296.8125], [117.070183, 7256.410156], [118.032227, 208688.4375], [119.08564, 73316.945312], [121.092468, 2076.549805], [121.101173, 71799.382812], [123.080704, 8006.064453], [123.116699, 12934.577148], [127.07518, 9120.84082], [131.085739, 19395.632812], [133.101059, 77748.15625], [135.080383, 10457.424805], [135.116776, 74418.453125], [137.096039, 7008.176758], [137.131226, 2872.129639], [143.08577, 10045.532227], [145.100937, 39108.945312], [147.116577, 110376.507812], [149.095551, 7150.768555], [149.132263, 59905.765625], [153.091476, 7322.536133], [155.085312, 6188.619141], [157.101212, 7366.741211], [159.11673, 39173.796875], [161.096832, 3836.731689], [161.132278, 77904.632812], [161.145126, 5821.041016], [163.111725, 5760.092285], [163.147949, 39079.707031], [165.090668, 4832.790039], [167.106384, 5744.620117], [169.101028, 10282.530273], [171.117157, 9998.998047], [173.132431, 29899.423828], [175.111954, 8374.522461], [175.147888, 39791.949219], [177.127304, 12308.5], [177.164078, 6512.525391], [178.941193, 3108.809082], [180.722488, 3188.391846], [181.098923, 3169.314453], [181.122147, 10712.222656], [183.116943, 10312.90332], [185.132645, 13554.414062], [187.111954, 4879.883789], [187.147598, 31501.806641], [189.128036, 5835.623047], [189.163727, 22367.816406], [191.106796, 6228.515625], [193.121796, 24161.189453], [195.138184, 16314.938477], [196.124023, 4400.157227], [197.13208, 6300.273438], [199.14798, 8116.037109], [201.163528, 51787.652344], [203.143219, 11321.504883], [203.178741, 14323.581055], [207.137589, 17349.660156], [209.152878, 6634.453613], [211.147858, 37201.832031], [213.163406, 7352.434082], [215.145782, 4053.553223], [215.179016, 57189.847656], [216.175156, 5210.456543], [217.160828, 3838.562256], [217.194794, 14700.8125], [219.137909, 4625.274414], [221.153671, 29367.806641], [223.167252, 6641.192383], [225.16301, 19927.826172], [229.1586, 18368.595703], [229.194305, 19231.277344], [233.154388, 6502.744629], [235.168915, 18197.705078], [239.178513, 7590.834961], [241.193665, 4346.724609], [243.174454, 9626.922852], [243.209747, 14466.212891], [247.168777, 52414.789062], [248.162735, 3336.687012], [249.184692, 14057.40918], [257.19046, 4725.335449], [257.226257, 9528.880859], [261.140625, 3559.996094], [261.184143, 46857.222656], [265.194366, 5572.290527], [275.200043, 29516.376953], [289.214661, 3914.432861], [311.27243, 26850.941406], [318.279205, 3989.537354], [321.256622, 28639.158203], [324.922974, 3468.635254], [339.268616, 35595.300781], [342.098633, 3343.607666], [352.483124, 3222.164551], [357.278046, 288621.46875], [368.466431, 3388.906494], [474.304474, 27107.599609], [492.313446, 132790.796875]], "ms2_explained_intensity": 0.9219}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.384000", "EXACTMASS": "505.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-20-11-13-29(4)19(15-20)16-24(32)26-22-9-8-21(18(3)7-10-25(33)34)30(22,5)14-12-23(26)29/h17-24,26-27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18+,19-,20?,21+,22-,23-,24+,26-,27-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341955", "EXTRACTSCAN": "288", "SCANS": "288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "288", "FORMULA": "C30H51NO5", "INCHIAUX": "RIPDPZLRDPFQOJ-YGLMGDIMSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-3921030000-88592495d5331e10ef2d"}, "peaks": [[55.054932, 2482.381592], [56.26469, 18130.765625], [59.570229, 2319.684326], [62.76252, 2578.104736], [64.696419, 2422.30542], [64.721069, 2526.783936], [67.054848, 10892.338867], [69.070473, 8396.876953], [79.054619, 11372.999023], [81.07048, 28831.853516], [83.049667, 3462.861328], [83.086098, 11057.897461], [85.06485, 3252.996582], [86.091682, 6107.283691], [86.096916, 131774.65625], [90.924477, 2884.905518], [91.054604, 9646.702148], [92.550613, 14046.924805], [93.070282, 26317.439453], [95.086014, 32956.777344], [97.065193, 3994.761963], [97.101212, 3624.609375], [101.059883, 5981.907227], [105.070084, 25575.675781], [105.936539, 3831.086914], [107.085762, 40006.722656], [109.10154, 36934.375], [119.085518, 32304.638672], [121.101089, 37444.59375], [122.030197, 3065.681152], [123.080597, 3637.243408], [123.116829, 8578.623047], [127.07489, 5125.063477], [131.085327, 4595.921387], [132.101791, 189199.375], [133.101135, 37657.738281], [135.080505, 5399.891602], [135.11673, 41772.136719], [145.100952, 17771.597656], [147.116638, 59688.332031], [149.095947, 6483.177734], [149.132401, 38681.386719], [153.090958, 3415.796387], [157.101059, 5741.066406], [159.116409, 26016.792969], [161.132217, 40817.90625], [163.111786, 5095.234375], [163.147949, 22525.597656], [167.106796, 3810.052734], [169.100647, 8184.858398], [171.116577, 4952.92334], [173.132446, 13412.264648], [175.111313, 4187.32373], [175.147766, 20044.132812], [177.128326, 3984.755859], [177.164017, 7237.885254], [179.105942, 4448.149414], [181.121841, 8186.235352], [183.117233, 7708.839355], [185.132324, 8074.197754], [187.1474, 14728.845703], [189.16391, 10309.860352], [193.121765, 14110.239258], [195.13765, 9883.124023], [197.130936, 4435.87793], [199.147964, 4477.104492], [201.163589, 22439.160156], [203.143982, 5741.509277], [203.179276, 8370.0625], [207.138092, 11042.359375], [210.14093, 3142.149902], [211.147659, 16150.416992], [215.178574, 30295.832031], [217.19455, 6375.407227], [221.153671, 14641.855469], [225.164017, 10697.445312], [229.158295, 12185.22168], [229.194839, 7120.105957], [232.539154, 2907.975342], [233.153839, 4224.071289], [235.169205, 11452.157227], [243.174042, 6536.494141], [243.210342, 7365.681641], [247.169006, 30493.976562], [249.184906, 4442.614258], [257.22818, 2965.552246], [261.183929, 27977.152344], [275.201202, 11581.322266], [311.273193, 9637.588867], [321.256592, 11854.556641], [339.266998, 11649.982422], [357.278381, 119366.671875], [484.69693, 3436.342285], [488.37323, 10551.181641], [506.383148, 358993.71875], [510.293274, 3951.756104]], "ms2_explained_intensity": 0.7837}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.384000", "EXACTMASS": "505.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-20-11-13-29(4)19(15-20)16-24(32)26-22-9-8-21(18(3)7-10-25(33)34)30(22,5)14-12-23(26)29/h17-24,26-27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18+,19-,20?,21+,22-,23-,24+,26-,27-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341956", "EXTRACTSCAN": "289", "SCANS": "289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "289", "FORMULA": "C30H51NO5", "INCHIAUX": "RIPDPZLRDPFQOJ-YGLMGDIMSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4r-3921230000-4facbab6bda8906d392a"}, "peaks": [[52.311298, 2425.782227], [54.263561, 11761.597656], [55.054951, 9618.227539], [56.261761, 6129.064453], [56.264729, 22386.21875], [67.055077, 18226.857422], [69.070633, 15949.253906], [69.129753, 2905.584961], [78.155777, 2723.604004], [79.054703, 10476.206055], [81.07045, 51610.816406], [83.086014, 15396.84082], [85.065582, 6062.28418], [85.342567, 2537.749268], [86.09697, 147309.671875], [91.054611, 8468.742188], [92.552299, 22259.601562], [93.070282, 36731.589844], [93.656403, 2851.804199], [95.085953, 53668.414062], [99.044273, 6915.902832], [101.059883, 12418.929688], [105.070152, 42582.972656], [107.085838, 57073.46875], [109.065239, 5517.661133], [109.101471, 63063.648438], [119.085663, 50227.949219], [121.101334, 52542.777344], [122.443489, 3016.994141], [123.080528, 6187.776855], [123.116737, 10021.550781], [127.075722, 4033.631592], [131.08551, 12465.355469], [132.093964, 5041.800781], [132.101837, 236250.625], [133.101059, 70603.5], [135.116653, 52875.042969], [143.085236, 6782.625488], [145.100677, 24180.693359], [147.11673, 77905.25], [149.096588, 4497.671387], [149.132507, 51064.148438], [153.091263, 3852.222412], [157.101151, 8140.245117], [159.116699, 36052.960938], [161.096329, 4023.64502], [161.132278, 57598.890625], [163.148041, 29357.515625], [165.090897, 4611.144531], [167.106873, 6895.452148], [169.101135, 15298.162109], [173.132217, 16362.056641], [175.111725, 10215.013672], [175.148148, 27899.923828], [177.126602, 6674.770996], [177.163437, 5882.125], [179.10675, 5926.057129], [181.122131, 8674.107422], [183.116959, 5948.131348], [185.132263, 9668.570312], [187.147781, 21878.851562], [189.125656, 3641.993652], [189.164047, 13201.951172], [193.122131, 16012.928711], [195.138168, 18886.814453], [196.124863, 4310.253906], [197.132706, 5412.183594], [199.148056, 7125.961426], [201.163422, 33963.28125], [203.142578, 7388.677734], [203.179718, 9546.84082], [207.138199, 13681.075195], [209.152878, 4017.521484], [211.147827, 24862.830078], [213.164612, 3725.487549], [215.179214, 36746.71875], [217.195053, 7817.594727], [221.153488, 20584.386719], [225.163437, 9468.459961], [229.1586, 9921.612305], [229.195084, 9726.331055], [233.153336, 4075.314941], [235.169083, 9456.180664], [239.178772, 3949.031006], [243.211746, 10599.764648], [247.169067, 29195.591797], [249.185196, 8959.931641], [261.184753, 26376.427734], [275.199768, 20010.236328], [289.216125, 4413.182129], [290.746643, 3979.091797], [301.215942, 4901.384277], [311.273804, 12734.728516], [321.258209, 12165.547852], [339.267975, 13594.621094], [357.278076, 112940.945312], [442.367401, 24970.384766], [460.376556, 10524.310547], [488.372742, 235350.34375], [506.383484, 427932.6875]], "ms2_explained_intensity": 0.8037}, {"metadata": {"COMPOUND_NAME": "Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.395000", "EXACTMASS": "520.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-15-5-4-6-24(31)28(36)37/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341957", "EXTRACTSCAN": "290", "SCANS": "290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "290", "INCHIAUX": "QOGCGPWSVPXUGE-KIQQKNDJSA-N", "FORMULA": "C30H52N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-2510090000-99764cd38e526abf1d6c"}, "peaks": [[53.429329, 2454.981201], [55.054981, 3558.651611], [55.931278, 5089.697754], [57.93259, 38890.121094], [67.054871, 8620.46582], [79.054993, 4159.327637], [81.070381, 23010.271484], [83.086273, 5018.430664], [84.076271, 4846.498047], [84.081367, 100255.59375], [85.065132, 5113.395996], [88.030823, 3238.752686], [90.866119, 2671.026611], [92.551613, 19724.740234], [93.070518, 15243.995117], [95.085968, 21716.503906], [99.044342, 4209.502441], [101.060028, 4985.428711], [103.054321, 5222.040039], [105.070236, 16145.605469], [107.085907, 22575.671875], [109.101402, 25896.699219], [119.085442, 19292.617188], [121.101349, 20171.994141], [129.10202, 8012.716309], [130.078568, 2648.164551], [130.086243, 135670.5], [131.049011, 15238.109375], [131.08548, 3968.140625], [133.101181, 27958.253906], [135.116653, 24787.792969], [145.101517, 9963.12793], [147.113007, 63101.242188], [149.095749, 4478.351074], [149.132828, 19236.072266], [157.101562, 5173.858887], [159.116913, 15322.520508], [161.132278, 27594.595703], [163.07515, 6408.800781], [163.148102, 11928.754883], [167.846375, 2920.578613], [169.101105, 4897.683105], [173.133118, 7959.146973], [175.148514, 9441.276367], [181.122421, 5347.322266], [185.132706, 5231.383301], [187.148453, 8806.693359], [193.123016, 4925.477051], [195.138565, 7523.317871], [197.129272, 4103.885742], [201.164154, 6270.554688], [203.144226, 5120.673828], [203.178406, 4046.301025], [207.137604, 8245.547852], [209.1297, 4343.873535], [211.147354, 11490.849609], [215.179703, 12757.751953], [217.195557, 5908.098145], [221.153854, 8458.382812], [225.163605, 5498.181152], [229.158707, 3689.084961], [229.195633, 5149.553223], [233.153885, 3794.137695], [239.177841, 4184.046387], [247.169449, 13242.585938], [249.185379, 3621.970947], [261.184998, 11220.630859], [268.618378, 3328.347168], [275.201111, 6497.013184], [339.268433, 3935.453857], [357.27713, 29143.193359], [374.306183, 11231.96582], [458.362152, 8327.258789], [476.377411, 4975.958008], [503.323822, 3067.439697], [503.383636, 112530.1875], [504.371002, 4030.207031], [521.394348, 745926.375]], "ms2_explained_intensity": 0.556}, {"metadata": {"COMPOUND_NAME": "Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.395000", "EXACTMASS": "520.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-15-5-4-6-24(31)28(36)37/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341958", "EXTRACTSCAN": "291", "SCANS": "291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "291", "INCHIAUX": "QOGCGPWSVPXUGE-KIQQKNDJSA-N", "FORMULA": "C30H52N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00e9-4920060000-70f275e4e4ec45f4b796"}, "peaks": [[53.039429, 3765.581299], [54.44017, 2677.839355], [55.054878, 8925.824219], [56.05027, 2767.116455], [57.92942, 6512.355957], [57.932598, 56505.847656], [65.951813, 2953.856689], [67.055008, 16308.728516], [69.070534, 7345.566406], [75.325539, 2828.65332], [77.979736, 3080.493164], [79.054611, 12302.03418], [80.688652, 3134.233643], [81.070473, 46261.527344], [83.086143, 10808.4375], [84.081337, 304508.34375], [84.085693, 3183.547852], [84.086731, 3484.299561], [85.065323, 9292.435547], [91.05481, 12157.490234], [92.547897, 5606.392578], [92.554207, 15927.148438], [93.070297, 39186.339844], [95.080292, 5544.955566], [95.08596, 63059.753906], [99.044037, 5697.037598], [101.060051, 10068.811523], [101.107491, 3394.087646], [102.091637, 5044.878906], [105.07016, 39256.664062], [107.085838, 57406.789062], [109.065208, 4936.232422], [109.101517, 60230.578125], [112.07605, 3025.547363], [116.707893, 3800.44458], [119.085609, 54184.386719], [121.101311, 50692.636719], [123.080353, 8446.137695], [123.116707, 12854.165039], [127.075623, 4913.595215], [129.10228, 20578.095703], [130.086212, 326575.71875], [130.345917, 4560.588867], [131.085663, 14271.916016], [133.10112, 50430.78125], [135.080887, 3638.756104], [135.116638, 63091.417969], [137.132919, 3345.661865], [139.07518, 3408.189209], [145.100937, 29559.009766], [147.112656, 216490.90625], [149.096649, 4646.849121], [149.132263, 48639.78125], [151.111343, 3565.47168], [153.090988, 8176.557617], [157.100632, 9299.568359], [159.116882, 27637.064453], [161.132385, 50368.777344], [163.111435, 5247.265625], [163.147812, 26832.28125], [167.106613, 7531.382324], [169.101242, 7540.222656], [171.11673, 5357.510254], [173.131638, 17761.869141], [175.111969, 7435.355957], [175.148422, 27587.255859], [177.127014, 6688.788086], [177.162918, 7813.54834], [179.107239, 4849.166504], [181.122177, 9754.255859], [183.11644, 8436.037109], [185.132553, 9674.426758], [187.111603, 5028.185547], [187.147995, 25545.535156], [189.127548, 6751.904297], [189.163879, 9173.713867], [193.122162, 13041.777344], [195.138092, 13148.413086], [197.13208, 4434.658691], [199.147354, 9001.098633], [201.163757, 37863.601562], [203.142258, 6990.902832], [203.180115, 6961.786621], [207.138168, 16842.509766], [211.147568, 26617.925781], [213.163559, 6015.151367], [215.144516, 3542.59668], [215.179382, 36673.863281], [217.194595, 10740.947266], [221.153351, 22859.769531], [223.169037, 3698.834717], [225.162918, 17283.529297], [229.158615, 11265.688477], [229.195816, 9829.482422], [233.153214, 5106.147949], [235.169479, 14098.439453], [239.177979, 5967.921875], [243.17366, 7148.244629], [243.210037, 7930.844727], [247.168915, 35197.144531], [249.184372, 7993.87793], [255.209717, 3373.379639], [261.184021, 31587.574219], [275.199463, 16991.041016], [301.21637, 5373.711426], [311.270477, 7308.720703], [321.25824, 11576.979492], [339.268524, 10409.148438], [357.278259, 76742.851562], [370.40567, 3501.637695], [476.374695, 8062.35791], [503.383789, 36211.460938], [521.394287, 1064232.75]], "ms2_explained_intensity": 0.6682}, {"metadata": {"COMPOUND_NAME": "Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.395000", "EXACTMASS": "520.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-24(28(36)37)6-4-5-15-31/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341959", "EXTRACTSCAN": "292", "SCANS": "292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "292", "INCHIAUX": "VFXZYJRVMBUATI-KIQQKNDJSA-N", "FORMULA": "C30H52N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-2510090000-99764cd38e526abf1d6c"}, "peaks": [[53.429329, 2454.981201], [55.054981, 3558.651611], [55.931278, 5089.697754], [57.93259, 38890.121094], [67.054871, 8620.46582], [79.054993, 4159.327637], [81.070381, 23010.271484], [83.086273, 5018.430664], [84.076271, 4846.498047], [84.081367, 100255.59375], [85.065132, 5113.395996], [88.030823, 3238.752686], [90.866119, 2671.026611], [92.551613, 19724.740234], [93.070518, 15243.995117], [95.085968, 21716.503906], [99.044342, 4209.502441], [101.060028, 4985.428711], [103.054321, 5222.040039], [105.070236, 16145.605469], [107.085907, 22575.671875], [109.101402, 25896.699219], [119.085442, 19292.617188], [121.101349, 20171.994141], [129.10202, 8012.716309], [130.078568, 2648.164551], [130.086243, 135670.5], [131.049011, 15238.109375], [131.08548, 3968.140625], [133.101181, 27958.253906], [135.116653, 24787.792969], [145.101517, 9963.12793], [147.113007, 63101.242188], [149.095749, 4478.351074], [149.132828, 19236.072266], [157.101562, 5173.858887], [159.116913, 15322.520508], [161.132278, 27594.595703], [163.07515, 6408.800781], [163.148102, 11928.754883], [167.846375, 2920.578613], [169.101105, 4897.683105], [173.133118, 7959.146973], [175.148514, 9441.276367], [181.122421, 5347.322266], [185.132706, 5231.383301], [187.148453, 8806.693359], [193.123016, 4925.477051], [195.138565, 7523.317871], [197.129272, 4103.885742], [201.164154, 6270.554688], [203.144226, 5120.673828], [203.178406, 4046.301025], [207.137604, 8245.547852], [209.1297, 4343.873535], [211.147354, 11490.849609], [215.179703, 12757.751953], [217.195557, 5908.098145], [221.153854, 8458.382812], [225.163605, 5498.181152], [229.158707, 3689.084961], [229.195633, 5149.553223], [233.153885, 3794.137695], [239.177841, 4184.046387], [247.169449, 13242.585938], [249.185379, 3621.970947], [261.184998, 11220.630859], [268.618378, 3328.347168], [275.201111, 6497.013184], [339.268433, 3935.453857], [357.27713, 29143.193359], [374.306183, 11231.96582], [458.362152, 8327.258789], [476.377411, 4975.958008], [503.323822, 3067.439697], [503.383636, 112530.1875], [504.371002, 4030.207031], [521.394348, 745926.375]], "ms2_explained_intensity": 0.556}, {"metadata": {"COMPOUND_NAME": "Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.395000", "EXACTMASS": "520.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-24(28(36)37)6-4-5-15-31/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341960", "EXTRACTSCAN": "293", "SCANS": "293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "293", "INCHIAUX": "VFXZYJRVMBUATI-KIQQKNDJSA-N", "FORMULA": "C30H52N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00e9-4920060000-70f275e4e4ec45f4b796"}, "peaks": [[53.039429, 3765.581299], [54.44017, 2677.839355], [55.054878, 8925.824219], [56.05027, 2767.116455], [57.92942, 6512.355957], [57.932598, 56505.847656], [65.951813, 2953.856689], [67.055008, 16308.728516], [69.070534, 7345.566406], [75.325539, 2828.65332], [77.979736, 3080.493164], [79.054611, 12302.03418], [80.688652, 3134.233643], [81.070473, 46261.527344], [83.086143, 10808.4375], [84.081337, 304508.34375], [84.085693, 3183.547852], [84.086731, 3484.299561], [85.065323, 9292.435547], [91.05481, 12157.490234], [92.547897, 5606.392578], [92.554207, 15927.148438], [93.070297, 39186.339844], [95.080292, 5544.955566], [95.08596, 63059.753906], [99.044037, 5697.037598], [101.060051, 10068.811523], [101.107491, 3394.087646], [102.091637, 5044.878906], [105.07016, 39256.664062], [107.085838, 57406.789062], [109.065208, 4936.232422], [109.101517, 60230.578125], [112.07605, 3025.547363], [116.707893, 3800.44458], [119.085609, 54184.386719], [121.101311, 50692.636719], [123.080353, 8446.137695], [123.116707, 12854.165039], [127.075623, 4913.595215], [129.10228, 20578.095703], [130.086212, 326575.71875], [130.345917, 4560.588867], [131.085663, 14271.916016], [133.10112, 50430.78125], [135.080887, 3638.756104], [135.116638, 63091.417969], [137.132919, 3345.661865], [139.07518, 3408.189209], [145.100937, 29559.009766], [147.112656, 216490.90625], [149.096649, 4646.849121], [149.132263, 48639.78125], [151.111343, 3565.47168], [153.090988, 8176.557617], [157.100632, 9299.568359], [159.116882, 27637.064453], [161.132385, 50368.777344], [163.111435, 5247.265625], [163.147812, 26832.28125], [167.106613, 7531.382324], [169.101242, 7540.222656], [171.11673, 5357.510254], [173.131638, 17761.869141], [175.111969, 7435.355957], [175.148422, 27587.255859], [177.127014, 6688.788086], [177.162918, 7813.54834], [179.107239, 4849.166504], [181.122177, 9754.255859], [183.11644, 8436.037109], [185.132553, 9674.426758], [187.111603, 5028.185547], [187.147995, 25545.535156], [189.127548, 6751.904297], [189.163879, 9173.713867], [193.122162, 13041.777344], [195.138092, 13148.413086], [197.13208, 4434.658691], [199.147354, 9001.098633], [201.163757, 37863.601562], [203.142258, 6990.902832], [203.180115, 6961.786621], [207.138168, 16842.509766], [211.147568, 26617.925781], [213.163559, 6015.151367], [215.144516, 3542.59668], [215.179382, 36673.863281], [217.194595, 10740.947266], [221.153351, 22859.769531], [223.169037, 3698.834717], [225.162918, 17283.529297], [229.158615, 11265.688477], [229.195816, 9829.482422], [233.153214, 5106.147949], [235.169479, 14098.439453], [239.177979, 5967.921875], [243.17366, 7148.244629], [243.210037, 7930.844727], [247.168915, 35197.144531], [249.184372, 7993.87793], [255.209717, 3373.379639], [261.184021, 31587.574219], [275.199463, 16991.041016], [301.21637, 5373.711426], [311.270477, 7308.720703], [321.25824, 11576.979492], [339.268524, 10409.148438], [357.278259, 76742.851562], [370.40567, 3501.637695], [476.374695, 8062.35791], [503.383789, 36211.460938], [521.394287, 1064232.75]], "ms2_explained_intensity": 0.6682}, {"metadata": {"COMPOUND_NAME": "Methionine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.340000", "EXACTMASS": "523.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H49NO5S/c1-17(5-8-25(32)33)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(15-18(28)16-24(26)31)30-23(27(34)35)11-14-36-4/h17-24,26,30-31H,5-16H2,1-4H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341961", "EXTRACTSCAN": "294", "SCANS": "294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "294", "FORMULA": "C29H49NO5S", "INCHIAUX": "ALPYATKKAAGVRX-MCKGQXLISA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0pi4-3920010000-d0188e59e2ba05e6ce71"}, "peaks": [[51.024109, 4015.092285], [51.94397, 4063.409424], [53.039478, 8683.040039], [53.915051, 4109.041016], [55.018669, 5897.105957], [55.052601, 5050.559082], [55.055069, 73020.84375], [56.047539, 5143.26709], [56.050331, 149176.859375], [56.258801, 3788.116699], [57.070549, 7297.453125], [58.256771, 10392.341797], [58.259899, 83652.414062], [59.04987, 4636.696289], [61.679161, 4445.02002], [63.256241, 3840.491943], [65.039368, 5892.644531], [67.051376, 9243.776367], [67.054962, 202109.265625], [68.785683, 3820.831787], [69.070587, 61671.199219], [71.049789, 4706.175781], [73.011337, 46656.40625], [74.768112, 3890.854736], [77.039177, 10341.28418], [79.054832, 151535.875], [80.926888, 3698.405762], [81.070457, 488060.53125], [81.074364, 8891.982422], [83.049606, 26262.539062], [83.08609, 144836.859375], [85.065369, 64286.847656], [88.03952, 4889.867676], [89.704041, 4737.259277], [90.025932, 10675.433594], [90.037682, 1539786.5], [90.04184, 28656.824219], [91.054619, 150839.078125], [92.551453, 25423.644531], [93.07032, 408681.125], [93.074799, 6998.620605], [95.049492, 18814.730469], [95.079613, 11957.571289], [95.08593, 563711.0625], [97.065193, 18068.025391], [97.101479, 30491.097656], [99.044472, 70022.195312], [99.080421, 7410.432129], [100.012207, 6191.22168], [100.021881, 428830.78125], [100.026978, 8865.875], [101.059982, 81385.328125], [103.054108, 6931.390137], [105.070168, 464108.40625], [105.075653, 8603.410156], [106.135963, 4115.166504], [107.085762, 564082.375], [107.355919, 4263.703613], [109.06485, 38426.246094], [109.101418, 585938.125], [109.235573, 4589.381348], [111.080467, 13094.454102], [111.117027, 5036.870117], [114.30732, 4404.643555], [115.075523, 7353.82959], [116.070953, 11813.234375], [117.070023, 46177.941406], [118.032242, 438114.34375], [119.085632, 614840.1875], [121.064911, 22385.015625], [121.101242, 533865.6875], [123.080383, 52104.972656], [123.108261, 8721.636719], [123.116821, 103319.789062], [125.059486, 7504.692871], [125.095863, 6508.437012], [127.07518, 45198.789062], [128.061279, 4905.499512], [128.434113, 5726.137695], [129.069809, 20697.130859], [130.078018, 6577.497559], [131.085526, 170932.25], [132.047699, 466362.875], [132.055145, 10654.813477], [133.031372, 13816.254883], [133.06514, 10355.209961], [133.101074, 596059.1875], [135.080505, 37037.769531], [135.116699, 507844.96875], [137.096298, 24966.613281], [137.132416, 30334.835938], [139.075165, 16122.96875], [141.069672, 10080.007812], [141.090759, 19582.277344], [142.077515, 11304.130859], [143.085632, 64205.242188], [144.093201, 11045.700195], [145.101013, 311753.3125], [145.112839, 6203.206543], [146.108414, 11957.603516], [147.08046, 34287.046875], [147.116608, 759517.0], [149.095871, 59217.015625], [149.132324, 402459.1875], [150.033325, 11633.801758], [150.058151, 1748320.625], [151.075256, 7700.200684], [151.111542, 15083.19043], [153.090607, 42586.550781], [155.085083, 36670.492188], [155.105759, 5699.986328], [156.09343, 8474.256836], [157.100922, 74683.625], [158.109497, 8822.183594], [159.080688, 8729.611328], [159.116638, 300019.75], [160.124298, 14043.886719], [161.096344, 28987.691406], [161.132233, 489658.75], [163.111511, 47109.875], [163.147873, 233835.390625], [163.161789, 9786.112305], [165.090622, 25993.185547], [165.12767, 12203.936523], [167.084732, 5736.999023], [167.106476, 57181.832031], [168.092545, 4984.744141], [169.100922, 103613.21875], [170.109131, 10571.075195], [171.116684, 64842.597656], [172.124252, 6564.483887], [173.097015, 25509.539062], [173.132233, 178010.765625], [175.111603, 72177.929688], [175.147919, 196912.375], [177.091003, 12678.271484], [177.127365, 65159.574219], [177.163284, 43550.367188], [179.106354, 35981.199219], [181.100327, 7755.041992], [181.12204, 63083.488281], [182.109314, 5668.482422], [183.116714, 100281.34375], [185.132294, 105503.773438], [186.581329, 5118.273438], [187.112503, 21363.560547], [187.147949, 192510.078125], [187.160995, 3558.092529], [189.127914, 40725.761719], [189.163422, 96971.765625], [191.106308, 18871.316406], [191.143158, 15207.083984], [191.178589, 5942.983398], [193.122131, 139284.015625], [195.117096, 15308.233398], [195.137543, 99385.898438], [196.12442, 44945.789062], [197.132034, 61850.894531], [199.14772, 62634.941406], [200.156067, 6467.353027], [201.128937, 21065.580078], [201.163467, 278696.96875], [203.142975, 60509.59375], [203.179199, 66363.375], [205.12233, 18721.962891], [205.158661, 14489.931641], [207.137573, 97047.4375], [209.131897, 17373.476562], [209.153244, 32948.222656], [210.139847, 20516.90625], [211.147858, 197958.21875], [213.163574, 37676.308594], [215.143433, 25996.869141], [215.179092, 306402.96875], [217.158539, 26836.121094], [217.194397, 70063.554688], [219.138611, 11753.672852], [219.173752, 8159.254883], [221.153259, 119044.367188], [223.168762, 24902.337891], [225.163467, 120381.257812], [225.18074, 2816.348877], [227.179031, 20418.193359], [229.15863, 91106.898438], [229.194275, 85738.984375], [231.174973, 13000.926758], [231.209122, 8287.351562], [233.153015, 40291.164062], [235.168915, 82016.28125], [237.163177, 9059.874023], [239.179184, 39153.917969], [241.194138, 15519.84668], [243.173904, 46679.71875], [243.209869, 52840.152344], [247.1689, 234293.28125], [249.184784, 55010.144531], [251.179596, 9023.583008], [255.20993, 15670.084961], [256.216125, 5914.538574], [257.19104, 21260.119141], [257.225525, 32366.929688], [261.184448, 222473.40625], [261.212402, 9713.289062], [263.200195, 7179.876465], [265.195007, 11135.496094], [269.225189, 6028.682617], [275.200043, 118601.382812], [279.208862, 5287.354492], [283.205444, 7312.645508], [287.20047, 6872.649902], [289.216919, 15567.616211], [297.221375, 8855.240234], [297.2547, 5661.59375], [301.21582, 20467.060547], [311.238892, 6610.849609], [311.272247, 75228.390625], [315.230469, 16060.744141], [321.256958, 86149.617188], [339.267487, 87937.921875], [357.278137, 661680.25], [359.927399, 5074.688965], [471.335968, 5190.195312], [506.331635, 38899.976562], [524.339722, 1606033.0], [524.400635, 22126.189453]], "ms2_explained_intensity": 0.891}, {"metadata": {"COMPOUND_NAME": "Methionine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.340000", "EXACTMASS": "523.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H49NO5S/c1-17(5-8-25(32)33)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(15-18(28)16-24(26)31)30-23(27(34)35)11-14-36-4/h17-24,26,30-31H,5-16H2,1-4H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341962", "EXTRACTSCAN": "295", "SCANS": "295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "295", "FORMULA": "C29H49NO5S", "INCHIAUX": "ALPYATKKAAGVRX-MCKGQXLISA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0kdi-2920030000-28e4cb8c425b289e71bf"}, "peaks": [[55.054989, 61508.484375], [55.1716, 10139.290039], [55.415169, 11374.175781], [56.050289, 64616.894531], [56.481419, 40454.210938], [58.478691, 24529.900391], [58.48259, 106543.40625], [60.022419, 10401.907227], [67.054993, 149109.625], [68.058273, 24860.044922], [69.070541, 45436.085938], [72.497879, 11200.431641], [73.011383, 13807.250977], [75.007057, 14845.208984], [79.054832, 97943.5], [80.057922, 15046.910156], [81.07048, 335744.21875], [82.073792, 55791.617188], [83.049667, 29072.480469], [83.077339, 13254.568359], [83.086166, 126364.992188], [84.089371, 24595.076172], [85.065193, 59863.78125], [90.037697, 483159.875], [91.04126, 62225.976562], [91.054588, 100817.460938], [92.03347, 389577.25], [92.058083, 21231.574219], [92.548393, 20816.361328], [92.554649, 39433.042969], [93.065086, 22559.382812], [93.070374, 269273.125], [94.073708, 65370.675781], [95.049606, 14522.043945], [95.077019, 16205.55957], [95.085983, 440141.34375], [95.091057, 10041.238281], [95.092079, 17706.082031], [96.089203, 98433.4375], [97.064911, 12430.919922], [97.101593, 16638.351562], [98.104172, 12185.991211], [99.044472, 53352.683594], [100.021973, 133850.53125], [101.025238, 20247.011719], [101.060204, 61692.0625], [102.017616, 99678.46875], [105.06311, 19323.634766], [105.07016, 298523.0625], [105.340218, 12880.073242], [106.073547, 83116.828125], [107.07901, 13839.626953], [107.085823, 419343.0], [108.089233, 105585.796875], [109.06498, 20645.800781], [109.094757, 9425.707031], [109.101433, 371165.03125], [109.219261, 12447.707031], [110.068649, 13097.407227], [110.104607, 138971.796875], [111.080467, 15242.942383], [116.070717, 12407.466797], [117.069832, 24894.205078], [118.032303, 178068.859375], [119.035652, 45313.097656], [119.077713, 24592.644531], [119.085693, 319239.09375], [120.028091, 148693.5], [120.03598, 19431.003906], [120.089043, 111158.320312], [121.092934, 21067.166016], [121.101257, 329252.6875], [121.1101, 15175.116211], [122.104584, 120211.851562], [123.080803, 31364.847656], [123.108543, 23355.597656], [123.11692, 73684.476562], [124.084099, 15456.216797], [124.120247, 14994.110352], [127.07531, 34955.203125], [130.515182, 11048.595703], [131.085358, 105032.320312], [132.047791, 195777.1875], [132.089035, 24814.119141], [132.784653, 13486.174805], [133.050888, 57296.378906], [133.091232, 22593.664062], [133.101196, 408320.4375], [134.043503, 186305.328125], [134.104523, 124286.265625], [135.080566, 28714.330078], [135.10817, 19416.925781], [135.116669, 362984.625], [136.120163, 149968.65625], [137.123566, 31098.064453], [137.132996, 13613.191406], [143.085266, 50636.367188], [145.101105, 209740.609375], [146.104996, 51594.964844], [147.080185, 14451.560547], [147.11676, 492335.34375], [148.119949, 167647.0], [149.095779, 38132.890625], [149.123108, 34913.800781], [149.132797, 309598.59375], [150.058243, 809246.625], [150.135666, 89274.21875], [151.06192, 339028.375], [151.111725, 14383.084961], [151.138138, 14644.976562], [152.053665, 867749.75], [153.091141, 38352.257812], [155.085144, 18877.486328], [157.10144, 45171.214844], [159.116791, 198551.3125], [160.119766, 72184.664062], [161.09584, 25532.941406], [161.120651, 23277.029297], [161.132553, 365409.46875], [162.135696, 108103.460938], [163.111115, 22449.59375], [163.148499, 175888.234375], [164.114532, 20262.65625], [164.151703, 51926.613281], [165.091614, 16335.317383], [165.155334, 22640.789062], [167.106705, 47529.613281], [168.109634, 16732.5], [169.10112, 49411.632812], [170.104568, 24902.130859], [171.116409, 33674.566406], [173.132584, 131781.703125], [174.135773, 38899.789062], [175.111374, 53541.363281], [175.14827, 174313.828125], [176.114594, 16692.892578], [176.151337, 77510.453125], [177.127304, 56522.660156], [177.164337, 35923.96875], [178.130737, 23149.654297], [178.167664, 19244.878906], [179.10675, 26032.939453], [181.122223, 53015.78125], [182.125854, 24012.253906], [183.117249, 39285.554688], [184.120041, 32888.027344], [185.132172, 59787.738281], [186.135971, 27553.984375], [187.110703, 15064.541992], [187.148026, 111148.953125], [188.151825, 39747.367188], [189.127502, 29434.476562], [189.164597, 67351.171875], [190.131302, 17386.082031], [190.167175, 29548.693359], [191.142899, 16789.947266], [191.169159, 15081.387695], [193.122742, 99039.398438], [194.12468, 23488.806641], [195.138763, 93784.15625], [196.125229, 18779.25], [196.141708, 33108.574219], [197.131775, 40360.566406], [199.148071, 42841.96875], [200.152573, 17334.423828], [201.164078, 168622.59375], [201.195648, 12084.523438], [202.167068, 75876.640625], [203.142838, 38302.300781], [203.17952, 51503.382812], [204.146683, 16275.893555], [205.160904, 15238.84082], [207.138016, 71644.6875], [208.142319, 25556.609375], [209.154129, 26645.578125], [211.147278, 117545.289062], [212.151688, 57803.746094], [213.156052, 28602.947266], [214.167099, 18274.775391], [215.145859, 16923.904297], [215.17923, 230788.296875], [216.183105, 97639.304688], [217.160095, 13785.905273], [217.18811, 45615.042969], [221.153824, 94837.164062], [222.157135, 57283.484375], [225.164124, 44865.664062], [226.167282, 20464.611328], [227.174149, 20205.484375], [229.158401, 51131.289062], [229.195099, 72816.15625], [230.162445, 30595.175781], [230.199203, 39020.457031], [231.202087, 22122.279297], [233.1548, 21318.171875], [235.169052, 56300.808594], [236.172302, 22556.945312], [239.177979, 25318.330078], [243.174622, 29536.498047], [243.210785, 53124.359375], [244.214127, 28953.482422], [245.178986, 13199.205078], [247.169312, 181882.984375], [248.171997, 84808.171875], [249.183502, 53410.355469], [250.188644, 18856.707031], [255.207947, 18520.378906], [257.225281, 20624.628906], [261.184143, 123002.078125], [262.18808, 51881.40625], [263.192596, 30648.888672], [275.199585, 91849.601562], [276.204224, 35833.042969], [277.207855, 36178.925781], [290.80603, 12722.398438], [301.217773, 13143.65625], [311.273407, 34689.515625], [312.278534, 18964.789062], [313.279266, 31177.414062], [315.232819, 15071.107422], [321.256927, 73293.664062], [322.259827, 34222.34375], [323.264557, 31409.011719], [326.644989, 13296.962891], [339.268127, 44149.179688], [340.274689, 21353.824219], [341.274719, 42219.910156], [357.27829, 396664.1875], [358.281464, 165890.984375], [359.284576, 286420.28125], [359.326019, 20481.523438], [448.308868, 43994.117188], [506.329041, 33977.378906], [508.331421, 1277364.375], [526.341919, 3167339.25]], "ms2_explained_intensity": 0.6299}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.379000", "EXACTMASS": "506.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341963", "EXTRACTSCAN": "296", "SCANS": "296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "296", "INCHIAUX": "LYEFTVSZVGCECN-PRGAIKFVSA-N", "FORMULA": "C29H50N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-3711190000-37a43418cb603871a37f"}, "peaks": [[53.236179, 2054.745117], [56.375278, 17066.318359], [59.56234, 2871.178711], [67.055199, 3187.198486], [69.070297, 2657.352295], [70.062134, 2622.075684], [70.065872, 52967.535156], [81.070259, 10202.625977], [92.547852, 4462.283691], [92.554123, 8781.424805], [93.070328, 7629.540039], [95.085892, 8110.312012], [97.58004, 2972.735352], [103.527977, 3206.012695], [105.070007, 7590.228027], [107.085823, 11193.398438], [109.101448, 15235.90625], [115.086769, 9456.668945], [116.070686, 81438.078125], [119.085564, 8130.955078], [121.101311, 8578.904297], [123.117104, 3200.092773], [132.108002, 2833.250977], [133.099823, 9767.3125], [135.11676, 12036.993164], [140.739426, 2882.184326], [145.101196, 6406.75293], [147.116486, 16238.913086], [149.096085, 2931.602783], [149.132645, 11488.49707], [159.116394, 7125.900391], [161.096085, 3535.990967], [161.132126, 13144.777344], [163.149261, 4230.591309], [173.131683, 3316.164307], [175.148102, 4097.891113], [187.147705, 4192.445801], [189.163559, 3677.293945], [191.106522, 3142.644287], [193.12323, 4730.538086], [195.138626, 5154.15332], [201.164322, 5412.540527], [201.93692, 2841.715332], [211.147614, 5540.589844], [215.179123, 9198.592773], [221.153519, 4483.797363], [243.210739, 3751.134277], [247.169189, 6892.835449], [249.185501, 2866.030273], [261.185364, 4775.746582], [321.26059, 3691.451172], [357.278046, 37720.789062], [374.305603, 18382.787109], [392.31485, 5545.919922], [472.341064, 7242.069336], [489.367676, 21085.216797], [490.352234, 9382.791992], [507.378754, 330500.5625]], "ms2_explained_intensity": 0.4862}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.379000", "EXACTMASS": "506.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341964", "EXTRACTSCAN": "297", "SCANS": "297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "297", "INCHIAUX": "LYEFTVSZVGCECN-PRGAIKFVSA-N", "FORMULA": "C29H50N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-3911170000-c48370e168262b15c39c"}, "peaks": [[54.37402, 2707.306152], [54.48354, 2356.847656], [56.37529, 29794.052734], [56.98069, 2732.238037], [57.21928, 2460.140869], [61.09404, 2489.577637], [65.467323, 2295.161621], [67.006447, 2893.615723], [67.054893, 9234.927734], [70.062088, 5838.162598], [70.065849, 121388.765625], [79.05481, 3935.817139], [79.342102, 2481.493652], [81.070457, 19429.201172], [83.086098, 5139.303711], [85.065613, 4091.305176], [88.584373, 2861.893555], [91.054749, 6056.900879], [92.548782, 8167.371582], [92.554787, 5266.784668], [93.070473, 16836.105469], [95.086014, 26146.126953], [97.076347, 2994.404297], [99.04435, 2868.797607], [101.059807, 4816.188965], [105.069901, 17068.517578], [107.085922, 25298.662109], [109.064957, 3530.781982], [109.101379, 30319.630859], [115.086769, 78658.46875], [116.070793, 175992.953125], [119.085716, 28417.947266], [121.10112, 24966.0625], [123.116997, 6429.384277], [127.075119, 4057.109619], [131.085114, 4704.331055], [133.096985, 41323.863281], [135.116837, 26433.9375], [143.085312, 3915.113037], [145.10083, 15525.851562], [147.116684, 42414.996094], [149.132263, 27255.230469], [150.165787, 2845.568115], [159.11673, 13091.853516], [161.132401, 25424.628906], [163.148224, 13791.360352], [167.107269, 4543.102539], [169.100784, 6158.782227], [173.132446, 7640.349121], [175.147903, 12981.664062], [177.127747, 4406.82959], [181.122269, 5235.274414], [183.117264, 3590.494873], [185.132568, 6689.732422], [185.800034, 2869.963379], [187.147858, 8767.384766], [189.163589, 7248.055664], [193.122543, 8938.891602], [193.590973, 2927.171875], [195.137634, 6505.537109], [199.148422, 3925.116211], [201.163757, 13605.441406], [201.534637, 2751.967041], [207.138275, 6768.415527], [211.148087, 10104.154297], [215.179062, 18587.232422], [217.194748, 4429.791992], [221.153015, 11804.969727], [225.163651, 6224.085449], [229.159897, 6088.274902], [229.195801, 4769.120605], [235.169052, 5181.708008], [243.175247, 3673.345459], [243.210861, 4691.529785], [247.168762, 17542.941406], [249.184097, 3691.552979], [261.18512, 14467.141602], [263.200775, 4463.762695], [275.200958, 7992.4375], [306.764343, 3536.401855], [311.273438, 5954.067383], [321.259735, 7708.508301], [339.266632, 9427.436523], [349.799957, 2760.609375], [357.278168, 63005.355469], [392.315063, 9950.450195], [472.342468, 4826.907227], [489.367432, 45236.386719], [490.35144, 49631.671875], [507.378723, 578757.0625]], "ms2_explained_intensity": 0.5899}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "529.361000", "EXACTMASS": "506.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341965", "EXTRACTSCAN": "298", "SCANS": "298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "298", "INCHIAUX": "LYEFTVSZVGCECN-PRGAIKFVSA-N", "FORMULA": "C29H50N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-004i-0200190000-ce7a20dc29e35b97b7dc"}, "peaks": [[58.81773, 12762.145508], [92.552452, 12514.863281], [110.071442, 10273.015625], [114.15802, 2713.266602], [123.153412, 2676.973145], [138.052261, 59725.597656], [140.522003, 2812.238525], [156.076447, 15071.951172], [176.677536, 2588.519531], [205.131836, 3003.714111], [237.794601, 3282.537842], [264.157318, 3230.809326], [301.753265, 3109.135254], [374.816193, 3214.708496], [411.300476, 3294.779297], [414.296844, 32730.166016], [466.327576, 19251.541016], [484.343628, 4263.205566], [512.333313, 45809.234375], [529.360474, 237393.609375], [530.358765, 35513.046875]], "ms2_explained_intensity": 0.3617}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.379000", "EXACTMASS": "506.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341966", "EXTRACTSCAN": "299", "SCANS": "299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "299", "INCHIAUX": "GMGDGYKDTTWIIY-PRGAIKFVSA-N", "FORMULA": "C29H50N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-3711190000-37a43418cb603871a37f"}, "peaks": [[53.236179, 2054.745117], [56.375278, 17066.318359], [59.56234, 2871.178711], [67.055199, 3187.198486], [69.070297, 2657.352295], [70.062134, 2622.075684], [70.065872, 52967.535156], [81.070259, 10202.625977], [92.547852, 4462.283691], [92.554123, 8781.424805], [93.070328, 7629.540039], [95.085892, 8110.312012], [97.58004, 2972.735352], [103.527977, 3206.012695], [105.070007, 7590.228027], [107.085823, 11193.398438], [109.101448, 15235.90625], [115.086769, 9456.668945], [116.070686, 81438.078125], [119.085564, 8130.955078], [121.101311, 8578.904297], [123.117104, 3200.092773], [132.108002, 2833.250977], [133.099823, 9767.3125], [135.11676, 12036.993164], [140.739426, 2882.184326], [145.101196, 6406.75293], [147.116486, 16238.913086], [149.096085, 2931.602783], [149.132645, 11488.49707], [159.116394, 7125.900391], [161.096085, 3535.990967], [161.132126, 13144.777344], [163.149261, 4230.591309], [173.131683, 3316.164307], [175.148102, 4097.891113], [187.147705, 4192.445801], [189.163559, 3677.293945], [191.106522, 3142.644287], [193.12323, 4730.538086], [195.138626, 5154.15332], [201.164322, 5412.540527], [201.93692, 2841.715332], [211.147614, 5540.589844], [215.179123, 9198.592773], [221.153519, 4483.797363], [243.210739, 3751.134277], [247.169189, 6892.835449], [249.185501, 2866.030273], [261.185364, 4775.746582], [321.26059, 3691.451172], [357.278046, 37720.789062], [374.305603, 18382.787109], [392.31485, 5545.919922], [472.341064, 7242.069336], [489.367676, 21085.216797], [490.352234, 9382.791992], [507.378754, 330500.5625]], "ms2_explained_intensity": 0.4862}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.379000", "EXACTMASS": "506.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341967", "EXTRACTSCAN": "300", "SCANS": "300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "300", "INCHIAUX": "GMGDGYKDTTWIIY-PRGAIKFVSA-N", "FORMULA": "C29H50N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-3911170000-c48370e168262b15c39c"}, "peaks": [[54.37402, 2707.306152], [54.48354, 2356.847656], [56.37529, 29794.052734], [56.98069, 2732.238037], [57.21928, 2460.140869], [61.09404, 2489.577637], [65.467323, 2295.161621], [67.006447, 2893.615723], [67.054893, 9234.927734], [70.062088, 5838.162598], [70.065849, 121388.765625], [79.05481, 3935.817139], [79.342102, 2481.493652], [81.070457, 19429.201172], [83.086098, 5139.303711], [85.065613, 4091.305176], [88.584373, 2861.893555], [91.054749, 6056.900879], [92.548782, 8167.371582], [92.554787, 5266.784668], [93.070473, 16836.105469], [95.086014, 26146.126953], [97.076347, 2994.404297], [99.04435, 2868.797607], [101.059807, 4816.188965], [105.069901, 17068.517578], [107.085922, 25298.662109], [109.064957, 3530.781982], [109.101379, 30319.630859], [115.086769, 78658.46875], [116.070793, 175992.953125], [119.085716, 28417.947266], [121.10112, 24966.0625], [123.116997, 6429.384277], [127.075119, 4057.109619], [131.085114, 4704.331055], [133.096985, 41323.863281], [135.116837, 26433.9375], [143.085312, 3915.113037], [145.10083, 15525.851562], [147.116684, 42414.996094], [149.132263, 27255.230469], [150.165787, 2845.568115], [159.11673, 13091.853516], [161.132401, 25424.628906], [163.148224, 13791.360352], [167.107269, 4543.102539], [169.100784, 6158.782227], [173.132446, 7640.349121], [175.147903, 12981.664062], [177.127747, 4406.82959], [181.122269, 5235.274414], [183.117264, 3590.494873], [185.132568, 6689.732422], [185.800034, 2869.963379], [187.147858, 8767.384766], [189.163589, 7248.055664], [193.122543, 8938.891602], [193.590973, 2927.171875], [195.137634, 6505.537109], [199.148422, 3925.116211], [201.163757, 13605.441406], [201.534637, 2751.967041], [207.138275, 6768.415527], [211.148087, 10104.154297], [215.179062, 18587.232422], [217.194748, 4429.791992], [221.153015, 11804.969727], [225.163651, 6224.085449], [229.159897, 6088.274902], [229.195801, 4769.120605], [235.169052, 5181.708008], [243.175247, 3673.345459], [243.210861, 4691.529785], [247.168762, 17542.941406], [249.184097, 3691.552979], [261.18512, 14467.141602], [263.200775, 4463.762695], [275.200958, 7992.4375], [306.764343, 3536.401855], [311.273438, 5954.067383], [321.259735, 7708.508301], [339.266632, 9427.436523], [349.799957, 2760.609375], [357.278168, 63005.355469], [392.315063, 9950.450195], [472.342468, 4826.907227], [489.367432, 45236.386719], [490.35144, 49631.671875], [507.378723, 578757.0625]], "ms2_explained_intensity": 0.5899}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "529.361000", "EXACTMASS": "506.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341968", "EXTRACTSCAN": "301", "SCANS": "301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "301", "INCHIAUX": "GMGDGYKDTTWIIY-PRGAIKFVSA-N", "FORMULA": "C29H50N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-004i-0200190000-ce7a20dc29e35b97b7dc"}, "peaks": [[58.81773, 12762.145508], [92.552452, 12514.863281], [110.071442, 10273.015625], [114.15802, 2713.266602], [123.153412, 2676.973145], [138.052261, 59725.597656], [140.522003, 2812.238525], [156.076447, 15071.951172], [176.677536, 2588.519531], [205.131836, 3003.714111], [237.794601, 3282.537842], [264.157318, 3230.809326], [301.753265, 3109.135254], [374.816193, 3214.708496], [411.300476, 3294.779297], [414.296844, 32730.166016], [466.327576, 19251.541016], [484.343628, 4263.205566], [512.333313, 45809.234375], [529.360474, 237393.609375], [530.358765, 35513.046875]], "ms2_explained_intensity": 0.3617}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "540.369000", "EXACTMASS": "539.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO5/c1-20(9-12-29(36)37)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(18-22(32)19-28(30)35)34-27(31(38)39)17-21-7-5-4-6-8-21/h4-8,20,22-28,30,34-35H,9-19H2,1-3H3,(H,36,37)(H,38,39)/t20-,22+,23?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341969", "EXTRACTSCAN": "302", "SCANS": "302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "302", "FORMULA": "C33H49NO5", "INCHIAUX": "IMXYVDHBOQZTLT-GKTZRMBBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-01bc-1910010000-4e264abd95349041ecf2"}, "peaks": [[53.03949, 6996.253418], [55.054939, 34095.628906], [59.09964, 6408.82373], [59.93845, 6533.824219], [60.040722, 85585.109375], [61.788601, 7939.421387], [67.054916, 94630.71875], [69.07048, 26880.210938], [74.773483, 6869.908203], [77.039261, 8703.430664], [79.05481, 66198.3125], [81.07045, 239834.109375], [83.049568, 9506.8125], [83.086067, 76112.414062], [85.065231, 31114.96875], [91.05471, 71460.28125], [91.131271, 6545.776855], [92.549637, 30081.832031], [93.064323, 10845.967773], [93.070343, 205242.53125], [95.049507, 18912.044922], [95.085968, 279320.1875], [97.064873, 10171.724609], [97.101273, 14175.264648], [99.044418, 34558.355469], [101.059929, 36926.914062], [103.054466, 84455.453125], [105.063148, 9858.382812], [105.07016, 194790.828125], [107.049248, 27132.441406], [107.078346, 8622.253906], [107.085739, 274065.25], [109.065086, 21224.085938], [109.10141, 305177.59375], [109.108902, 14505.771484], [115.075333, 8453.202148], [117.070374, 14884.058594], [119.085617, 297522.3125], [119.094193, 11844.356445], [120.063148, 11331.794922], [120.080887, 2367718.0], [120.087631, 29362.990234], [120.098457, 15743.894531], [121.064873, 13826.677734], [121.101227, 253267.796875], [123.080421, 25077.681641], [123.116859, 64348.222656], [125.095467, 10926.494141], [127.075119, 22832.550781], [129.069717, 9047.664062], [131.049072, 87122.671875], [131.085403, 79128.453125], [133.101044, 317612.625], [135.080093, 15413.149414], [135.106216, 12807.266602], [135.116714, 291517.40625], [135.125336, 8947.380859], [137.095901, 19365.017578], [137.132538, 20107.146484], [139.075012, 9484.043945], [143.08548, 28537.378906], [145.10112, 145044.109375], [147.080429, 10935.960938], [147.116669, 400256.875], [149.059921, 86657.546875], [149.095856, 45427.265625], [149.132324, 260221.03125], [151.111481, 10515.966797], [153.090866, 35354.445312], [155.085556, 21518.003906], [157.100937, 34135.851562], [159.116684, 147324.453125], [161.09613, 13131.612305], [161.132324, 301559.46875], [161.142731, 8148.691406], [163.111374, 27973.326172], [163.147888, 158757.234375], [164.189056, 8129.140137], [165.127731, 10751.0625], [166.086044, 2186248.5], [167.106567, 35311.613281], [169.10083, 47039.210938], [171.116684, 31485.402344], [173.095566, 8856.96582], [173.132477, 92636.695312], [175.111603, 39378.152344], [175.148071, 135526.296875], [177.127075, 35441.121094], [177.163452, 26951.222656], [179.106339, 27519.599609], [181.107498, 10206.904297], [181.12149, 55004.765625], [183.116501, 44932.515625], [185.132095, 61531.742188], [187.11171, 13352.322266], [187.147873, 106634.796875], [189.127396, 24565.025391], [189.164185, 52695.292969], [191.107071, 10791.238281], [191.142761, 16069.173828], [193.122223, 104195.15625], [195.137512, 65809.328125], [196.124969, 16999.21875], [197.132706, 26976.943359], [199.148239, 22449.724609], [201.126785, 11072.076172], [201.163681, 158605.65625], [203.143158, 34003.300781], [203.179367, 55686.894531], [205.122284, 7925.216309], [207.137604, 90050.117188], [209.152954, 18654.513672], [210.139679, 10948.31543], [211.14769, 131606.609375], [213.162735, 14954.058594], [215.144287, 21281.808594], [215.179047, 220237.953125], [217.159058, 11582.692383], [217.194321, 54332.492188], [219.138, 9447.875977], [221.15329, 111759.203125], [223.169235, 26122.019531], [225.163177, 77603.585938], [227.179916, 11300.435547], [229.158859, 74008.046875], [229.194443, 75485.484375], [233.153671, 26942.775391], [235.168793, 47718.351562], [239.178391, 20048.367188], [243.174454, 46567.078125], [243.209991, 42604.816406], [247.168839, 188465.046875], [249.184799, 55585.457031], [257.190369, 17975.177734], [257.226349, 18731.474609], [261.184479, 175004.484375], [263.199921, 16292.541016], [275.200562, 97660.523438], [288.400055, 9050.072266], [289.21524, 17992.564453], [295.243042, 12490.341797], [297.221039, 9618.388672], [301.216705, 10526.744141], [311.272644, 85623.492188], [321.25708, 71901.210938], [339.267365, 85833.75], [357.278137, 764688.25], [522.358459, 43106.734375], [540.367737, 1628263.375]], "ms2_explained_intensity": 0.8718}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "540.368000", "EXACTMASS": "539.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO5/c1-20(9-12-29(36)37)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(18-22(32)19-28(30)35)34-27(31(38)39)17-21-7-5-4-6-8-21/h4-8,20,22-28,30,34-35H,9-19H2,1-3H3,(H,36,37)(H,38,39)/t20-,22+,23?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341970", "EXTRACTSCAN": "303", "SCANS": "303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "303", "FORMULA": "C33H49NO5", "INCHIAUX": "IMXYVDHBOQZTLT-GKTZRMBBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00xu-2910020000-b9c643aa827e27de7842"}, "peaks": [[52.6264, 2447.490967], [53.5303, 2249.896484], [53.79081, 2291.62793], [55.055, 4538.586914], [58.039268, 4606.900391], [60.040699, 8457.067383], [65.149101, 3024.512451], [66.364159, 2329.94751], [67.054863, 12066.741211], [69.070511, 3853.844971], [71.161949, 2790.220215], [71.632446, 2493.464355], [79.054817, 7425.805176], [81.066597, 3110.113037], [81.070488, 29030.388672], [81.947922, 2949.746338], [83.085983, 7919.196289], [85.065224, 3465.504883], [85.359016, 2607.17334], [91.054764, 8242.327148], [92.54892, 10758.051758], [92.555267, 6441.055664], [93.070389, 20361.042969], [95.085953, 26581.390625], [96.031723, 2888.807861], [99.044327, 3576.400879], [105.070168, 19988.484375], [107.085808, 30306.738281], [109.101433, 34468.351562], [119.085564, 30369.455078], [120.080887, 166341.625], [121.101341, 24852.802734], [123.08036, 3776.743408], [123.116913, 6519.563477], [131.048813, 3726.643799], [131.085083, 5237.175293], [133.101089, 36806.007812], [135.11676, 31832.050781], [140.741104, 3214.20752], [143.085007, 4174.629395], [145.101227, 13037.010742], [147.116852, 34786.660156], [149.05986, 6428.324707], [149.132446, 24572.888672], [153.090561, 4992.218262], [159.116867, 15440.822266], [161.132309, 31579.589844], [163.148666, 15198.290039], [166.065186, 4265.57959], [166.08606, 173957.5], [166.100647, 5633.199707], [169.101746, 6736.768066], [173.132263, 9199.134766], [175.148071, 11121.005859], [177.126892, 4776.06543], [177.163315, 3846.18335], [181.100891, 3474.149658], [181.12117, 3766.92041], [183.117462, 4466.605469], [185.131546, 5147.473633], [187.147827, 10160.025391], [189.127319, 4791.710938], [189.163895, 7155.484375], [193.121674, 7177.140625], [195.13887, 6370.138672], [197.132309, 4652.188477], [201.164017, 13449.289062], [203.177612, 3222.185059], [207.137848, 3135.794922], [211.147781, 13303.810547], [215.179871, 18198.685547], [217.195175, 5123.84668], [221.153275, 11153.573242], [225.164093, 4942.577637], [229.159271, 3340.395996], [229.19516, 7152.876465], [235.168182, 5349.151855], [243.21228, 4154.32373], [247.169342, 18028.472656], [249.183807, 5054.675781], [261.184509, 10824.874023], [275.200958, 11428.426758], [311.274231, 4196.75], [320.105072, 2970.535889], [321.101837, 3055.996582], [321.257843, 4900.458496], [357.277588, 50280.664062], [471.571136, 3569.492432], [476.352905, 5038.34082], [522.357117, 77592.265625], [540.28418, 6853.150879], [540.367432, 148942.109375]], "ms2_explained_intensity": 0.8405}, {"metadata": {"COMPOUND_NAME": "Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.352000", "EXACTMASS": "489.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341971", "EXTRACTSCAN": "304", "SCANS": "304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "304", "FORMULA": "C29H47NO5", "INCHIAUX": "NRWGNVIJVMUVAB-PRGAIKFVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-2920700000-b520e1a1e8b867598392"}, "peaks": [[52.526459, 62568.976562], [54.48064, 215181.921875], [54.48344, 1826606.375], [55.055019, 200246.28125], [67.055099, 465107.0625], [69.070618, 147562.640625], [70.065842, 4784048.5], [70.06926, 80751.664062], [79.054718, 274820.5625], [81.066017, 129801.851562], [81.070412, 1294957.5], [83.086021, 526583.3125], [85.065224, 196994.28125], [91.054733, 225094.703125], [92.55262, 534468.3125], [93.066193, 68055.539062], [93.070457, 835757.75], [95.085907, 1489377.5], [97.10144, 119197.617188], [99.044434, 255486.890625], [101.060013, 237345.609375], [105.070213, 987822.9375], [107.085854, 1359584.875], [109.065033, 155143.390625], [109.10141, 1740340.125], [116.070747, 13416034.0], [119.085587, 1605671.125], [121.101257, 1538927.5], [122.586151, 180528.3125], [123.080597, 142291.875], [123.117157, 394739.90625], [127.075073, 201508.171875], [131.085358, 337268.96875], [133.101059, 1552696.0], [133.698608, 73911.421875], [135.08078, 164872.265625], [135.116684, 1409649.875], [137.132263, 97325.476562], [143.085205, 129187.554688], [145.100876, 833789.0625], [147.080673, 100697.804688], [147.116592, 2620486.75], [149.132355, 1364239.375], [153.090454, 180497.296875], [154.086349, 110232.007812], [155.086166, 92593.125], [157.101181, 292167.6875], [159.11644, 917071.5625], [161.097046, 120923.53125], [161.132172, 1659754.75], [163.11174, 126821.851562], [163.147964, 891542.9375], [165.127014, 101407.664062], [167.106903, 211701.28125], [169.100937, 299148.875], [171.116562, 135301.125], [173.132675, 477522.15625], [175.111893, 241528.921875], [175.14769, 779003.1875], [177.127258, 217824.234375], [177.163651, 168623.890625], [179.105621, 187292.6875], [181.122101, 365313.15625], [183.116699, 287739.625], [185.132248, 272237.90625], [187.111832, 113107.710938], [187.148239, 602086.5], [189.127411, 218274.390625], [189.164001, 455474.3125], [193.122208, 578035.6875], [195.137314, 474347.6875], [196.124252, 122490.539062], [197.132248, 209826.40625], [199.148499, 189892.859375], [201.163559, 1068056.25], [203.142563, 191558.5625], [203.179749, 305188.65625], [207.137695, 563888.5], [209.153015, 145027.265625], [210.139053, 83875.804688], [211.14743, 943392.3125], [213.163483, 106992.828125], [215.144394, 100980.734375], [215.179138, 1147759.0], [217.19516, 275096.125], [221.153, 545237.875], [223.168945, 195658.953125], [225.163971, 463158.5], [229.158081, 431867.15625], [229.194839, 365212.0625], [233.15361, 206622.578125], [235.168335, 447016.375], [243.17334, 204141.40625], [243.210785, 239676.96875], [246.000641, 89722.5625], [247.168701, 1028912.8125], [249.184464, 250917.421875], [256.219208, 103525.976562], [257.188538, 97975.359375], [257.226532, 123830.15625], [261.18454, 1108346.875], [275.199768, 470231.96875], [282.158051, 80343.9375], [289.215393, 108123.328125], [301.217438, 164544.0], [311.272186, 357202.96875], [321.257111, 364071.4375], [339.268585, 249084.328125], [357.277954, 2735669.0], [472.341858, 857187.8125], [487.930481, 97124.070312], [490.351837, 34421048.0]], "ms2_explained_intensity": 0.5909}, {"metadata": {"COMPOUND_NAME": "Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.353000", "EXACTMASS": "489.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341972", "EXTRACTSCAN": "305", "SCANS": "305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "305", "FORMULA": "C29H47NO5", "INCHIAUX": "NRWGNVIJVMUVAB-PRGAIKFVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-2810900000-5cf4cfd36d8798f1b5d0"}, "peaks": [[49.999889, 12852.21582], [50.480919, 29747.482422], [52.47961, 23693.058594], [52.482281, 234140.359375], [54.480511, 72467.398438], [54.483452, 611728.125], [55.055119, 89709.1875], [55.05714, 14981.450195], [60.414711, 15452.696289], [62.09127, 14480.432617], [65.166367, 14020.450195], [66.514069, 16394.357422], [67.054977, 201065.640625], [68.209007, 14746.950195], [69.070641, 84322.570312], [70.065849, 1244821.125], [70.071533, 28383.3125], [75.482567, 15399.422852], [79.054802, 141928.046875], [81.070503, 527096.0625], [83.049751, 36804.511719], [83.086098, 249364.40625], [85.0653, 99508.40625], [91.054718, 144074.625], [92.548149, 48124.371094], [92.554779, 66310.109375], [92.787827, 15935.530273], [93.070374, 491132.3125], [95.049492, 27617.058594], [95.085968, 736234.8125], [95.090469, 14083.481445], [95.092163, 24095.199219], [97.101791, 30013.583984], [99.026878, 20369.695312], [99.044594, 113360.375], [100.075653, 16596.447266], [101.059692, 96974.109375], [105.070259, 506926.4375], [107.078201, 21173.890625], [107.085777, 700620.5625], [107.091057, 20722.300781], [109.064774, 51368.699219], [109.10141, 705471.1875], [114.055069, 37011.554688], [116.07077, 3783164.25], [117.070053, 19481.080078], [119.08567, 736383.875], [121.064857, 22513.851562], [121.101257, 615772.8125], [122.58577, 26491.175781], [123.080193, 69754.976562], [123.116669, 158069.265625], [127.075119, 63798.992188], [129.069168, 16051.294922], [131.085617, 173677.578125], [133.101089, 725099.375], [135.080536, 87455.679688], [135.116714, 697134.125], [135.127335, 18646.421875], [137.095947, 47762.8125], [137.132065, 32642.257812], [139.075104, 19266.408203], [141.091156, 26866.791016], [143.085281, 87661.867188], [145.101105, 314885.21875], [145.111801, 32302.134766], [147.080475, 39169.796875], [147.116623, 972194.1875], [149.09613, 101207.523438], [149.132385, 582784.0], [151.111801, 25255.238281], [153.09079, 71059.132812], [154.086044, 178128.5625], [155.085678, 23529.117188], [157.100967, 126314.40625], [159.116653, 365473.59375], [160.124985, 26155.613281], [161.095993, 51097.945312], [161.118576, 29011.546875], [161.132263, 664640.875], [163.11113, 85820.859375], [163.147751, 329631.0625], [165.090897, 37886.265625], [166.345551, 20281.169922], [167.106262, 79724.554688], [169.100891, 152292.96875], [171.115936, 86865.75], [173.096054, 28776.060547], [173.132095, 259387.921875], [175.111557, 92165.414062], [175.147873, 287717.71875], [177.127686, 99291.867188], [177.163513, 74540.640625], [179.106628, 46248.292969], [180.111954, 16718.685547], [181.122284, 85893.0625], [183.116409, 86522.226562], [185.132568, 187745.46875], [187.112335, 42190.886719], [187.148178, 278575.84375], [189.127121, 71463.335938], [189.163361, 132235.90625], [190.489426, 20298.289062], [191.105988, 19527.033203], [191.142776, 38892.480469], [193.122192, 155965.578125], [195.119003, 25065.744141], [195.137558, 157953.53125], [196.124451, 51823.605469], [197.132324, 68231.789062], [199.147781, 113066.773438], [201.12738, 19355.294922], [201.163498, 302842.40625], [203.142975, 92265.4375], [203.178986, 78762.578125], [205.122864, 25809.527344], [207.137924, 100660.585938], [209.133331, 27515.146484], [209.153046, 43354.019531], [210.139969, 22310.017578], [211.147873, 286896.34375], [213.163544, 71114.0], [215.143127, 50326.171875], [215.179169, 384383.125], [217.159286, 24913.820312], [217.194626, 67605.609375], [221.153061, 219223.3125], [223.16835, 24229.345703], [225.162994, 124634.984375], [227.179153, 33701.359375], [229.158463, 128669.140625], [229.193909, 95490.921875], [233.152771, 51614.148438], [235.16806, 103387.015625], [239.179733, 52073.757812], [241.197128, 20563.638672], [243.174301, 57267.9375], [243.210403, 74268.476562], [247.168579, 349682.96875], [249.184937, 77559.773438], [255.211838, 22732.746094], [257.190338, 44409.757812], [257.226593, 52259.402344], [261.184296, 249010.921875], [263.201477, 53147.183594], [269.635864, 18964.308594], [275.199738, 198185.734375], [279.209747, 23299.541016], [301.214569, 41153.015625], [311.271881, 46924.132812], [315.230927, 27111.439453], [321.258423, 96480.421875], [339.268524, 74877.46875], [357.278198, 572742.1875], [368.429993, 19520.994141], [408.325775, 38822.609375], [426.336395, 332192.09375], [444.345428, 91375.640625], [454.330566, 454245.78125], [454.394379, 24346.703125], [465.265442, 18116.173828], [472.341522, 4563343.0], [490.351959, 11647446.0], [490.50058, 66143.351562]], "ms2_explained_intensity": 0.6595}, {"metadata": {"COMPOUND_NAME": "Serine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.331000", "EXACTMASS": "479.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO6/c1-15(4-7-23(31)32)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)30)28-21(14-29)25(33)34/h15-22,24,28-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341973", "EXTRACTSCAN": "306", "SCANS": "306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "306", "FORMULA": "C27H45NO6", "INCHIAUX": "XDVXPPGXARLEAX-QYJVZBKHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0a59-2921300000-1ec1b36edbf93a38939f"}, "peaks": [[50.74078, 4568.776855], [51.36882, 19474.945312], [53.370022, 27038.646484], [53.5625, 4764.262207], [55.055038, 10745.239258], [60.042351, 5658.779297], [60.045189, 79512.921875], [60.635719, 5251.317871], [67.054893, 36401.886719], [69.070473, 14076.304688], [79.054626, 18883.378906], [81.07045, 98188.867188], [83.086052, 33478.070312], [85.065163, 12211.293945], [88.03968, 29896.443359], [91.054733, 27251.507812], [92.548317, 17881.714844], [92.554901, 20046.052734], [92.783699, 5731.13916], [93.070297, 69763.8125], [95.08046, 8852.694336], [95.085953, 114436.101562], [99.044258, 14595.010742], [99.081734, 5744.476074], [101.060013, 14028.860352], [102.267471, 7075.85791], [105.070099, 64663.777344], [106.050087, 471718.4375], [106.060593, 7418.296875], [107.085777, 119082.445312], [109.065201, 10004.248047], [109.094231, 12684.322266], [109.101318, 132464.765625], [117.070534, 8526.87793], [119.085571, 93987.054688], [120.762733, 5492.845215], [121.101257, 89337.445312], [123.080658, 11853.665039], [123.11673, 16781.720703], [127.074753, 9712.807617], [131.085251, 30848.341797], [133.101013, 119375.898438], [135.080292, 9465.421875], [135.116699, 106319.890625], [137.132492, 9441.28418], [143.085007, 9730.801758], [145.101471, 60648.519531], [147.116501, 136330.96875], [149.095383, 13142.443359], [149.132217, 88950.617188], [153.091385, 13011.864258], [155.084976, 10888.799805], [157.100723, 14512.520508], [159.116913, 58681.558594], [161.132111, 99471.945312], [163.111465, 12257.277344], [163.14772, 64513.960938], [167.106506, 22190.853516], [169.100815, 21546.492188], [171.11702, 14256.55957], [173.096237, 8338.410156], [173.132034, 23122.076172], [175.110947, 14712.001953], [175.147781, 59628.984375], [177.12735, 22034.572266], [177.163071, 17630.445312], [179.106491, 10338.129883], [181.122269, 19715.990234], [183.11615, 6213.868652], [185.053925, 7001.439941], [185.131882, 23177.90625], [187.147568, 37957.675781], [189.127579, 14843.744141], [189.163101, 17182.888672], [193.122101, 38505.847656], [194.978088, 6202.15332], [195.13765, 39469.195312], [197.132858, 7410.65625], [199.148209, 13387.321289], [201.163467, 69283.09375], [201.83374, 6061.552734], [203.143036, 14561.664062], [203.179077, 20304.462891], [207.137695, 22681.521484], [209.152878, 9798.154297], [210.561752, 6628.128906], [211.147583, 50875.714844], [213.164581, 9167.886719], [214.895889, 6428.615234], [215.143158, 9821.796875], [215.178757, 81860.5], [217.195084, 14911.251953], [219.138474, 9128.879883], [221.153244, 51942.050781], [225.163757, 25247.748047], [229.158524, 24108.494141], [229.19455, 30090.363281], [233.153259, 13954.897461], [235.168289, 18599.896484], [239.178726, 6949.744629], [243.173401, 10332.936523], [243.210434, 21760.564453], [247.168839, 83157.507812], [249.184021, 15838.256836], [261.184662, 51421.882812], [275.199799, 52311.800781], [279.418396, 6609.972656], [289.214661, 6830.921387], [297.22229, 7155.177246], [311.273651, 14168.037109], [315.231262, 8424.887695], [321.257294, 29678.798828], [335.602661, 6797.70752], [339.26712, 21883.796875], [357.232697, 13761.007812], [357.278137, 327649.53125], [444.30957, 22941.318359], [462.253723, 13553.079102], [462.320312, 428552.15625], [480.331055, 564944.1875]], "ms2_explained_intensity": 0.8357}, {"metadata": {"COMPOUND_NAME": "Serine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.332000", "EXACTMASS": "479.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO6/c1-15(4-7-23(31)32)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)30)28-21(14-29)25(33)34/h15-22,24,28-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341974", "EXTRACTSCAN": "307", "SCANS": "307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "307", "FORMULA": "C27H45NO6", "INCHIAUX": "XDVXPPGXARLEAX-QYJVZBKHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0a59-2932200000-207d1bfe2c03e30f734c"}, "peaks": [[50.235722, 2489.292725], [51.225021, 3040.714355], [53.039909, 2509.49292], [53.37009, 22734.623047], [55.055111, 15383.771484], [56.050289, 6999.34668], [56.647121, 2397.189697], [60.042389, 5603.737305], [60.045231, 74166.5], [60.048279, 3549.491211], [65.761169, 2805.190674], [67.055061, 20826.164062], [69.070534, 13551.12793], [79.054749, 13664.114258], [81.07048, 58009.453125], [83.049767, 4554.191406], [83.086121, 26648.224609], [85.06543, 6248.284668], [87.026787, 5312.489258], [88.022003, 10291.681641], [88.039726, 47355.023438], [90.037773, 4724.213379], [91.054817, 12610.435547], [92.550003, 17942.625], [93.070312, 41229.53125], [94.751572, 2961.109131], [95.081253, 1834.257812], [95.085938, 70963.679688], [97.101593, 10413.129883], [99.044327, 9123.390625], [101.060066, 13246.083984], [102.037521, 20747.292969], [102.055351, 10679.00293], [105.07019, 47398.496094], [106.04435, 3204.919678], [106.05014, 358356.0], [107.085793, 67842.132812], [107.092453, 5960.530762], [109.065178, 6724.434082], [109.101433, 77330.992188], [111.117607, 3000.846191], [116.070717, 36683.9375], [117.07444, 6852.617188], [119.085716, 71426.632812], [119.094299, 3981.152344], [121.101318, 63310.925781], [123.080528, 4675.149902], [123.116867, 15465.402344], [127.075447, 8468.898438], [131.085236, 19813.771484], [133.101059, 76659.609375], [134.062958, 3519.493164], [135.079926, 5845.580566], [135.106308, 4647.179199], [135.116653, 82960.0], [137.096161, 3766.239014], [137.13295, 4904.118164], [143.085922, 8773.710938], [144.047226, 4256.025391], [145.101166, 41915.269531], [145.111649, 3949.834717], [147.080383, 3863.901123], [147.116638, 105623.414062], [148.042618, 14115.507812], [149.096115, 8624.808594], [149.132355, 74265.476562], [153.091461, 8578.323242], [157.101013, 11962.842773], [159.116592, 39085.59375], [161.0961, 6316.744141], [161.132202, 73457.546875], [161.144638, 3720.002686], [162.058823, 10161.782227], [163.110886, 7105.361328], [163.148132, 39365.652344], [165.090637, 3808.132568], [167.10675, 10458.269531], [169.101425, 12395.213867], [171.117218, 10528.889648], [173.131927, 20960.146484], [175.111832, 12421.057617], [175.147812, 43563.132812], [177.127884, 10943.652344], [177.164062, 9826.008789], [179.106461, 6349.86377], [181.121658, 17316.751953], [183.117065, 11197.450195], [185.118362, 3690.984619], [185.132202, 14610.600586], [187.147827, 27646.115234], [189.127792, 6855.54834], [189.163574, 18499.550781], [191.106979, 5359.429199], [193.122269, 33699.246094], [195.137711, 19843.306641], [196.124588, 3067.755371], [197.132416, 6288.760254], [199.148926, 13146.794922], [201.163605, 49022.265625], [203.14325, 8311.390625], [203.180267, 13618.490234], [203.24559, 3811.946289], [205.158142, 3855.254395], [207.136871, 20884.837891], [209.134399, 3654.40918], [209.154358, 10776.46582], [210.142471, 3326.722412], [211.147858, 38914.535156], [213.164398, 10422.019531], [215.143494, 4224.961914], [215.179108, 58431.71875], [217.158463, 4247.112793], [217.195709, 9764.55957], [221.152939, 44178.292969], [223.169388, 10383.124023], [225.162811, 25518.611328], [227.181305, 8985.480469], [228.185913, 7679.022461], [229.158707, 16047.557617], [229.193466, 24990.050781], [233.154083, 6311.758301], [235.168671, 14595.558594], [239.179306, 5865.88623], [243.175079, 9905.341797], [243.21019, 14508.743164], [247.169022, 63314.273438], [249.185486, 12179.848633], [257.190277, 5853.379883], [257.227356, 6948.307617], [261.184601, 57687.992188], [263.986481, 4028.348877], [270.225281, 6919.40332], [271.22818, 15928.595703], [275.199799, 30682.625], [289.217194, 6343.914062], [311.27298, 29378.787109], [314.221161, 4520.960938], [321.256226, 25810.464844], [330.245117, 16599.583984], [331.248413, 37748.964844], [339.267426, 34386.710938], [341.301331, 3296.385498], [355.264771, 3881.394043], [357.239014, 4376.92627], [357.278137, 278812.46875], [462.320618, 25880.84375], [480.332397, 439006.4375], [504.684113, 3141.095947]], "ms2_explained_intensity": 0.8079}, {"metadata": {"COMPOUND_NAME": "Threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "494.347000", "EXACTMASS": "493.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C28H47NO6/c1-15(5-8-23(32)33)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)31)29-25(16(2)30)26(34)35/h15-22,24-25,29-31H,5-14H2,1-4H3,(H,32,33)(H,34,35)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341975", "EXTRACTSCAN": "308", "SCANS": "308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "308", "FORMULA": "C28H47NO6", "INCHIAUX": "UKUASYLOJMDLQH-JZMRGDKWSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0096-3911400000-c8254b5be2a952af36c2"}, "peaks": [[52.925869, 26877.623047], [54.815369, 16131.706055], [54.92495, 22991.017578], [54.927231, 48585.8125], [56.050201, 45897.113281], [57.299011, 18296.376953], [66.29657, 21418.878906], [67.05481, 33523.457031], [69.070641, 26078.527344], [74.060677, 186370.71875], [74.540756, 20716.009766], [79.054733, 27385.419922], [81.070518, 142389.546875], [83.086067, 36852.746094], [92.547707, 41523.953125], [92.554047, 107851.914062], [93.070549, 100971.164062], [95.085907, 183841.765625], [101.060226, 25999.896484], [102.055397, 163663.203125], [105.07019, 118349.507812], [107.085678, 120600.695312], [109.10144, 148761.3125], [113.033943, 25646.962891], [114.105827, 22854.470703], [119.085358, 170036.0], [120.065559, 745092.75], [121.101173, 156526.0], [123.116524, 28495.580078], [131.085037, 34053.699219], [133.101044, 167169.3125], [135.116577, 157554.078125], [145.1008, 77891.773438], [147.116867, 187715.234375], [149.09491, 24945.828125], [149.132538, 104201.390625], [159.116394, 93029.554688], [161.132034, 176930.796875], [163.14772, 85514.648438], [173.132065, 38083.421875], [175.147369, 64033.742188], [177.164291, 21278.822266], [181.119934, 20768.517578], [185.132263, 28258.412109], [187.148239, 55646.34375], [189.162094, 22666.136719], [193.122437, 54123.402344], [195.13652, 34031.441406], [201.163437, 75982.195312], [203.17926, 30155.144531], [211.147552, 59103.984375], [215.179001, 75695.554688], [217.193726, 22115.183594], [221.153107, 60836.324219], [225.162186, 21624.369141], [229.159058, 25796.75], [229.194183, 27320.091797], [235.167938, 31521.714844], [243.209839, 32267.460938], [247.168747, 93088.1875], [261.184448, 77544.78125], [275.199646, 54283.882812], [311.270721, 22770.886719], [321.256744, 43156.191406], [339.2677, 30142.701172], [357.27829, 362212.4375], [458.324036, 48468.101562], [476.336151, 560087.0], [494.345947, 966600.9375]], "ms2_explained_intensity": 0.7955}, {"metadata": {"COMPOUND_NAME": "Threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "494.348000", "EXACTMASS": "493.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C28H47NO6/c1-15(5-8-23(32)33)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)31)29-25(16(2)30)26(34)35/h15-22,24-25,29-31H,5-14H2,1-4H3,(H,32,33)(H,34,35)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341976", "EXTRACTSCAN": "309", "SCANS": "309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "309", "FORMULA": "C28H47NO6", "INCHIAUX": "UKUASYLOJMDLQH-JZMRGDKWSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00dl-2921100000-8afd8bc1fd78ee32e8a2"}, "peaks": [[50.683769, 3087.314697], [53.039398, 3901.367676], [54.92453, 7367.79834], [54.927341, 70373.867188], [55.05294, 3208.737549], [55.055092, 31737.371094], [56.050331, 86024.367188], [57.034229, 8183.56543], [64.196297, 3628.445312], [65.039459, 4537.492676], [67.055, 92419.617188], [69.070518, 28551.623047], [74.060722, 448921.53125], [74.064453, 6338.383301], [74.066811, 5636.228516], [76.633614, 3937.554443], [79.054749, 60746.832031], [81.065559, 5213.645996], [81.070473, 214937.3125], [81.074417, 3027.615967], [81.075439, 6159.908203], [83.04966, 12300.802734], [83.081398, 4420.124023], [83.086128, 85733.78125], [84.044731, 14672.749023], [85.065376, 36943.1875], [87.373878, 3308.958984], [91.05455, 59689.230469], [92.552727, 27206.662109], [93.070351, 163558.703125], [95.049522, 9379.87207], [95.085953, 281178.5625], [95.092194, 9027.667969], [97.065392, 7053.269531], [97.101486, 10644.709961], [97.651283, 3981.829346], [99.04438, 34614.675781], [101.059967, 40703.425781], [101.272827, 3851.930176], [102.037659, 36056.921875], [102.055283, 382248.4375], [102.062347, 9791.824219], [105.04493, 4402.943359], [105.070168, 183526.75], [105.075737, 3274.863281], [107.085777, 279263.25], [107.093323, 9596.148438], [109.064911, 21993.484375], [109.101433, 313308.90625], [111.080788, 8146.151855], [117.070023, 26107.8125], [119.085663, 269114.78125], [120.065613, 1523314.125], [120.083267, 9870.50293], [121.064507, 6465.885254], [121.092247, 8148.489258], [121.101219, 244831.90625], [121.110153, 8411.686523], [123.080544, 28923.757812], [123.116829, 61933.097656], [125.095947, 6743.184082], [127.075478, 29487.136719], [131.085434, 70691.914062], [133.101074, 286431.25], [135.080872, 21121.1875], [135.106064, 8496.630859], [135.116684, 264073.75], [135.127426, 5788.581543], [137.095901, 15065.727539], [137.132263, 15196.296875], [139.075394, 5729.881348], [141.090332, 8342.722656], [143.085251, 34149.242188], [144.093216, 6997.830566], [145.100998, 129416.671875], [146.108353, 7641.634766], [147.080032, 13505.438477], [147.116623, 387400.28125], [147.133789, 5351.252441], [149.096115, 41347.050781], [149.132339, 240735.34375], [151.07515, 8494.418945], [151.111603, 11630.655273], [153.090515, 34356.59375], [155.085602, 20232.876953], [155.106384, 4525.54248], [156.092789, 7204.12793], [157.100723, 35375.085938], [159.079742, 4371.871094], [159.116623, 161406.546875], [160.124176, 5601.86084], [161.096024, 20271.779297], [161.112076, 5589.789062], [161.132248, 308321.09375], [163.111725, 30895.009766], [163.136993, 2357.131592], [163.147827, 147764.171875], [165.090515, 13329.383789], [165.127197, 7849.69873], [167.106171, 37596.347656], [169.101044, 52526.769531], [171.116318, 34023.90625], [173.095673, 12786.00293], [173.117798, 5953.291016], [173.132553, 88983.960938], [174.139313, 4318.840332], [175.111694, 37698.300781], [175.147919, 147581.703125], [177.091125, 9765.804688], [177.127121, 34420.679688], [177.163361, 27794.785156], [179.106339, 21668.515625], [181.121765, 37756.609375], [183.11647, 42199.203125], [185.132141, 69777.023438], [187.111542, 14622.794922], [187.147858, 105366.640625], [189.126816, 28871.857422], [189.163605, 63979.417969], [191.106308, 11398.856445], [191.14267, 12699.012695], [191.179489, 5987.078125], [193.122086, 94611.804688], [195.137634, 64729.414062], [196.124893, 20015.050781], [197.132355, 34337.453125], [199.14801, 38429.203125], [201.127335, 8195.814453], [201.163437, 170799.109375], [203.142776, 33375.195312], [203.179398, 47123.679688], [205.120529, 5992.881348], [205.158478, 13413.992188], [207.137711, 64241.960938], [209.134064, 8189.770996], [209.15358, 25042.634766], [210.139816, 7975.286621], [211.147797, 122104.398438], [213.162491, 21595.849609], [215.143173, 18019.154297], [215.179092, 203805.015625], [217.159302, 20485.318359], [217.194687, 48534.449219], [219.138626, 5795.250977], [221.153137, 105306.601562], [223.168747, 23823.521484], [225.163391, 69601.171875], [227.17926, 11030.157227], [229.15863, 61614.203125], [229.194275, 59826.484375], [231.173538, 10727.524414], [233.153595, 24468.050781], [235.169205, 59271.199219], [239.179535, 28237.783203], [241.195496, 9482.436523], [243.174011, 38980.402344], [243.209869, 42495.191406], [247.14328, 8057.044434], [247.1689, 170836.28125], [249.18454, 43366.617188], [255.210266, 9490.724609], [257.18924, 16282.213867], [257.225159, 29407.009766], [261.18454, 178187.265625], [263.19931, 9163.667969], [265.19516, 6329.98584], [273.183868, 4888.921387], [275.200134, 99433.46875], [279.210907, 7370.390137], [287.199188, 4464.873047], [289.215942, 14645.795898], [297.222229, 7021.824219], [301.215759, 14770.331055], [311.238831, 8469.604492], [311.272766, 71021.742188], [315.230499, 10834.511719], [321.25705, 74214.015625], [321.294739, 5008.647461], [339.268127, 81004.507812], [357.278198, 648560.3125], [476.331421, 105718.773438], [494.346771, 1347122.875]], "ms2_explained_intensity": 0.8518}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.379000", "EXACTMASS": "578.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O5/c1-20(8-11-31(39)40)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-30(32)38)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,36-38H,8-18H2,1-3H3,(H,39,40)(H,41,42)/t20-,22+,23?,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341977", "EXTRACTSCAN": "310", "SCANS": "310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "310", "FORMULA": "C35H50N2O5", "INCHIAUX": "NKBHOEAJLVKLKK-PRWHAVGHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-002s-1920010000-a7630752bc9a3d6cba5f"}, "peaks": [[50.59565, 12877.457031], [52.393921, 12768.755859], [55.054951, 55746.75], [64.003769, 15999.917969], [64.371559, 34409.59375], [64.375267, 190448.109375], [67.054909, 124432.132812], [69.07048, 54044.0625], [72.253967, 16811.330078], [76.039688, 30426.638672], [79.054863, 100234.023438], [80.012306, 17024.929688], [81.070511, 323436.96875], [81.074966, 36036.75], [83.04969, 27305.376953], [83.086243, 105977.804688], [85.065399, 31686.412109], [91.054703, 70719.273438], [92.550262, 124656.804688], [93.070351, 287451.34375], [95.049263, 20822.019531], [95.080299, 32035.455078], [95.08596, 379324.15625], [97.065086, 19759.296875], [97.595642, 18275.179688], [99.044487, 43206.898438], [101.059998, 63929.898438], [103.835983, 15930.163086], [105.070183, 293258.84375], [107.079086, 32087.027344], [107.085823, 399652.15625], [109.064911, 50728.652344], [109.101402, 410431.5625], [114.055077, 33508.46875], [115.054497, 31244.818359], [117.057129, 39482.960938], [117.069847, 58278.730469], [118.065308, 435355.28125], [119.085617, 396371.1875], [121.101242, 369386.78125], [123.080544, 48464.019531], [123.117073, 86399.976562], [127.075127, 49303.949219], [130.065033, 40237.132812], [131.085541, 126638.429688], [132.08078, 1109014.75], [132.088577, 14372.866211], [133.10112, 323759.3125], [135.080704, 26952.59375], [135.10733, 29122.5], [135.116745, 376649.34375], [137.132294, 20200.953125], [138.591537, 19702.318359], [142.065216, 57008.128906], [143.072723, 60480.0], [143.085663, 56261.636719], [144.044312, 25179.789062], [144.070236, 33446.441406], [144.080719, 507688.9375], [145.10112, 227141.859375], [146.059906, 2364068.25], [147.105377, 35380.878906], [147.116714, 599856.3125], [149.095886, 43362.597656], [149.132294, 340735.15625], [151.111633, 19800.068359], [153.09082, 29585.447266], [155.085724, 24716.699219], [157.101257, 74045.898438], [159.091232, 192613.734375], [159.116592, 260421.609375], [161.09584, 31187.986328], [161.132309, 377035.0], [163.111603, 47093.257812], [163.147995, 183496.203125], [167.106201, 48798.996094], [169.100708, 88629.960938], [170.05986, 166046.546875], [171.116821, 68584.070312], [173.09613, 33507.351562], [173.132446, 136272.265625], [175.11113, 54530.074219], [175.147736, 168518.984375], [177.127136, 63136.808594], [177.163162, 46808.929688], [179.107147, 28418.027344], [179.678787, 18513.056641], [181.122238, 50924.898438], [183.116837, 51324.921875], [185.132431, 116037.851562], [187.147919, 175345.28125], [188.070404, 5757769.5], [189.126968, 36819.636719], [189.163773, 94680.078125], [193.122192, 149329.328125], [195.120087, 17010.101562], [195.138046, 76295.15625], [197.132675, 47328.992188], [199.148651, 87929.695312], [201.163437, 258672.921875], [203.142822, 61879.015625], [203.179016, 80443.921875], [205.082138, 35099.425781], [205.096939, 1781923.75], [207.137604, 105744.960938], [209.132233, 28202.447266], [209.152847, 37518.394531], [211.147858, 174517.71875], [213.163895, 62769.8125], [215.144501, 23599.236328], [215.179428, 257076.96875], [217.194122, 52561.476562], [221.154083, 133629.1875], [223.168274, 30551.177734], [225.163361, 82527.429688], [227.179718, 29727.4375], [229.159256, 98445.554688], [229.195343, 80321.453125], [235.169434, 52372.324219], [239.179413, 47707.476562], [241.193573, 23331.162109], [243.174896, 60554.644531], [243.210388, 54946.027344], [247.168976, 243162.34375], [249.184479, 67442.015625], [261.184479, 207088.40625], [275.200073, 110903.390625], [289.213989, 18097.814453], [311.239899, 21360.087891], [311.272797, 75222.117188], [321.257355, 145093.546875], [337.254852, 20025.152344], [339.268463, 109458.09375], [355.263123, 416423.46875], [357.27832, 921544.6875], [392.31546, 26736.333984], [430.293945, 236588.125], [448.305115, 552148.5], [544.341919, 54639.914062], [561.368835, 47845.414062], [579.378357, 3663117.0]], "ms2_explained_intensity": 0.854}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.379000", "EXACTMASS": "578.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O5/c1-20(8-11-31(39)40)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-30(32)38)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,36-38H,8-18H2,1-3H3,(H,39,40)(H,41,42)/t20-,22+,23?,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341978", "EXTRACTSCAN": "311", "SCANS": "311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "311", "FORMULA": "C35H50N2O5", "INCHIAUX": "NKBHOEAJLVKLKK-PRWHAVGHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-003j-1910020000-1bacc4721b33fac8afb7"}, "peaks": [[55.055, 16693.857422], [60.415451, 6182.082031], [62.373981, 21900.785156], [64.375183, 84092.71875], [67.055, 36442.414062], [68.782341, 6707.549805], [69.070312, 13703.280273], [76.039711, 16391.158203], [79.054657, 36662.941406], [81.070488, 135047.8125], [83.049797, 7831.686523], [83.086037, 41744.574219], [85.065086, 13141.28125], [91.05455, 37660.753906], [92.5532, 54707.941406], [93.070396, 112121.359375], [95.048729, 8439.915039], [95.080597, 10257.341797], [95.086037, 145018.265625], [97.101288, 12402.02832], [99.04422, 17989.101562], [101.059753, 26650.269531], [105.070213, 131836.21875], [107.085777, 163401.203125], [109.064636, 11842.629883], [109.094437, 9325.77832], [109.101486, 156549.234375], [115.054428, 15818.989258], [117.057198, 16937.492188], [117.069946, 19630.511719], [118.065262, 158533.96875], [119.077759, 12469.137695], [119.085709, 171955.828125], [121.093086, 13020.819336], [121.101219, 146088.953125], [123.080147, 20061.539062], [123.11657, 27370.175781], [127.075027, 17807.736328], [130.06456, 13137.339844], [131.085373, 46975.136719], [132.080673, 546185.125], [132.088776, 8428.962891], [133.101044, 158632.9375], [135.116669, 145633.765625], [137.133011, 7592.584961], [141.06929, 8681.367188], [141.091476, 8928.151367], [142.06546, 17637.650391], [143.073441, 18263.861328], [143.085144, 19224.703125], [144.080612, 178685.3125], [145.100983, 109655.117188], [146.059906, 814065.0625], [146.069183, 8805.360352], [146.076828, 11307.401367], [147.116745, 205337.234375], [149.095734, 23892.267578], [149.132599, 133760.375], [153.090515, 31725.277344], [155.085526, 10884.006836], [155.10643, 10001.476562], [157.101379, 37563.09375], [159.091583, 62621.589844], [159.11673, 135829.65625], [160.073898, 7916.441895], [161.095627, 11724.767578], [161.132202, 149453.140625], [163.111282, 18140.367188], [163.147797, 52778.421875], [165.091003, 9775.915039], [167.106369, 34350.140625], [169.100708, 31671.9375], [170.059769, 71110.5], [171.116837, 50173.53125], [173.095657, 8715.011719], [173.13208, 64707.183594], [175.111511, 30632.566406], [175.148056, 74386.945312], [177.127289, 23331.958984], [177.163498, 23210.238281], [179.105881, 11164.74707], [181.121735, 26254.970703], [183.116882, 23698.835938], [185.132462, 45539.777344], [187.111572, 8833.654297], [187.14801, 61893.691406], [188.070358, 1956248.125], [189.126572, 19336.818359], [189.163467, 21508.205078], [191.106033, 12637.128906], [193.122009, 39687.96875], [195.138123, 46487.355469], [196.124603, 12535.783203], [197.132721, 18774.445312], [199.148331, 26197.523438], [201.163223, 86733.015625], [203.142502, 22660.257812], [203.179749, 18668.408203], [205.09697, 487667.0], [207.137299, 34363.886719], [209.152969, 11501.84375], [210.138519, 8629.103516], [211.147308, 61141.421875], [213.163177, 32101.894531], [215.144577, 8661.888672], [215.179153, 100543.828125], [217.158417, 10299.388672], [217.194839, 18017.210938], [221.153442, 54965.476562], [223.168243, 12410.25293], [225.163086, 24789.048828], [227.179367, 17251.085938], [229.15802, 35330.867188], [229.19429, 36725.222656], [233.153198, 15647.063477], [235.168457, 26374.046875], [239.178513, 9359.205078], [241.195618, 9685.771484], [243.173813, 16113.822266], [243.210754, 19687.777344], [245.151993, 11236.098633], [247.168854, 100726.460938], [249.184814, 25890.128906], [261.184937, 66671.632812], [265.197174, 8610.68457], [273.184906, 7876.526855], [275.199585, 48741.039062], [289.215118, 9632.258789], [295.204742, 9333.688477], [301.214661, 11644.443359], [311.273315, 13122.008789], [313.215057, 51587.808594], [319.241394, 13508.507812], [321.258301, 38026.90625], [337.252167, 14283.518555], [339.268402, 22858.949219], [355.262787, 126088.007812], [357.233643, 9794.089844], [357.27829, 275455.625], [357.311646, 8480.734375], [374.304474, 76347.023438], [392.316223, 23474.957031], [412.285095, 82413.171875], [430.294861, 503790.9375], [448.305786, 21303.058594], [477.406891, 9975.462891], [515.363464, 17341.791016], [533.375854, 21586.685547], [544.342957, 20196.632812], [561.279053, 15156.785156], [561.367981, 344039.0625], [579.378418, 1468064.625], [580.381348, 8890.519531]], "ms2_explained_intensity": 0.8559}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "601.360000", "EXACTMASS": "578.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O5/c1-20(8-11-31(39)40)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-30(32)38)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,36-38H,8-18H2,1-3H3,(H,39,40)(H,41,42)/t20-,22+,23?,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341979", "EXTRACTSCAN": "312", "SCANS": "312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "312", "FORMULA": "C35H50N2O5", "INCHIAUX": "NKBHOEAJLVKLKK-PRWHAVGHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0udi-1110309000-69587c2f426bb8514b10"}, "peaks": [[57.864361, 2886.390381], [58.762718, 2772.37207], [66.813873, 5218.382812], [66.817772, 37948.246094], [67.67939, 2765.227051], [72.675117, 2521.217773], [79.453552, 3226.581543], [85.924568, 2683.091553], [92.548569, 12627.439453], [92.555077, 10590.620117], [96.005814, 5547.228516], [127.13961, 3412.047852], [159.093369, 3170.181152], [182.057526, 94982.226562], [210.052246, 97965.09375], [227.078583, 36634.644531], [383.256134, 14227.661133], [397.270538, 6052.246582], [398.283173, 4988.330566], [414.297394, 107275.703125], [426.252563, 2278.107422], [426.297363, 92940.929688], [444.309692, 3559.383545], [470.286865, 51307.535156], [555.349854, 5549.810547], [601.360352, 670164.9375]], "ms2_explained_intensity": 0.4078}, {"metadata": {"COMPOUND_NAME": "Tyrosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.363000", "EXACTMASS": "555.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO6/c1-19(4-11-29(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-22(17-21(32)18-28(30)36)34-27(31(39)40)16-20-5-7-23(35)8-6-20/h5-8,19,21-22,24-28,30,34-36H,4,9-18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21+,22?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341980", "EXTRACTSCAN": "313", "SCANS": "313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "313", "FORMULA": "C33H49NO6", "INCHIAUX": "NCRQMLGWFBYHNA-OFYKYYPPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0a59-1910010000-fd211805dec5c616a313"}, "peaks": [[52.592289, 3073.963867], [54.008339, 3158.646484], [55.054932, 9439.280273], [58.4464, 3678.205566], [61.817909, 30588.869141], [67.05497, 26997.681641], [69.070396, 11127.887695], [69.928497, 3478.44458], [76.877899, 3355.083496], [77.039467, 3813.623535], [79.054977, 17334.466797], [81.070488, 59880.691406], [83.086166, 21947.130859], [85.065147, 9512.942383], [89.453438, 3075.706787], [89.69413, 3799.70752], [91.05468, 38109.0], [92.54837, 12769.332031], [92.554893, 13879.308594], [93.070381, 55298.652344], [95.049553, 11952.423828], [95.08596, 87999.242188], [97.101303, 4951.779297], [99.044189, 10579.496094], [101.059937, 16462.289062], [101.331207, 3139.763428], [103.054939, 3827.569336], [105.070213, 57546.644531], [107.0858, 81263.773438], [109.065086, 8376.25], [109.09436, 5421.73291], [109.10144, 87492.5625], [117.069946, 5569.401367], [119.049202, 67260.171875], [119.085709, 85618.046875], [121.06472, 4177.791992], [121.101212, 81321.34375], [123.044113, 124017.570312], [123.051018, 2230.312012], [123.053307, 4117.981445], [123.080643, 8931.719727], [123.116814, 18484.828125], [127.075638, 8121.452637], [131.085388, 19007.40625], [131.270828, 4066.543457], [133.091385, 5142.405762], [133.101151, 82275.945312], [135.080917, 4233.124512], [135.116638, 87913.726562], [136.075531, 325509.28125], [137.131775, 5839.018066], [143.085541, 10066.585938], [145.100861, 42893.128906], [147.043808, 66435.601562], [147.116669, 113515.539062], [149.095764, 11041.773438], [149.132401, 76446.429688], [153.090637, 9723.74707], [157.101151, 12136.145508], [159.116653, 48503.167969], [161.09581, 6327.288574], [161.132126, 83273.84375], [163.111557, 8457.421875], [163.147842, 40659.441406], [165.054398, 406148.6875], [165.127106, 3311.697998], [166.67453, 4084.059814], [167.106522, 11715.299805], [169.100983, 12470.759766], [171.116043, 12835.217773], [173.132248, 26595.707031], [175.111298, 11798.011719], [175.147934, 42176.140625], [177.126984, 11312.936523], [177.163559, 6694.289062], [179.106339, 7640.658203], [181.122452, 15222.879883], [182.080948, 602150.6875], [183.116806, 10853.913086], [185.132721, 19215.289062], [187.111862, 4507.604492], [187.148026, 31449.71875], [189.12793, 11124.910156], [189.162964, 28806.15625], [193.122284, 30105.160156], [195.137848, 17305.765625], [196.124771, 6783.526855], [197.132767, 7977.409668], [199.147858, 14332.287109], [201.163574, 40915.601562], [203.142975, 14538.74707], [203.179337, 15512.30957], [207.137329, 20266.853516], [209.152924, 8766.487305], [211.147644, 43209.140625], [213.162476, 7975.853027], [215.145081, 7341.26123], [215.179382, 54678.59375], [215.198456, 2463.94458], [217.195023, 13488.831055], [221.153152, 30792.572266], [225.163254, 25278.921875], [229.158691, 18964.892578], [229.195023, 20958.423828], [233.153488, 5331.337402], [235.168655, 22540.154297], [239.179855, 5535.123535], [243.174637, 16570.705078], [243.210434, 11314.009766], [247.168716, 64535.789062], [249.183487, 16806.109375], [257.189178, 7802.042969], [257.22583, 6736.462402], [261.18457, 56980.941406], [275.200562, 25545.966797], [297.21817, 3757.063232], [301.216339, 4485.495117], [311.272583, 23694.722656], [321.258087, 18403.015625], [339.268463, 29613.3125], [357.278137, 212416.453125], [538.351501, 23410.023438], [556.36261, 563039.75]], "ms2_explained_intensity": 0.8572}, {"metadata": {"COMPOUND_NAME": "Tyrosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.363000", "EXACTMASS": "555.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO6/c1-19(4-11-29(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-22(17-21(32)18-28(30)36)34-27(31(39)40)16-20-5-7-23(35)8-6-20/h5-8,19,21-22,24-28,30,34-36H,4,9-18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21+,22?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341981", "EXTRACTSCAN": "314", "SCANS": "314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "314", "FORMULA": "C33H49NO6", "INCHIAUX": "NCRQMLGWFBYHNA-OFYKYYPPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0a5i-1910030000-5e251e4aea50fba3ff9f"}, "peaks": [[54.88353, 3091.498779], [55.055038, 7391.574707], [59.8167, 7500.649414], [60.081669, 2676.330078], [61.817989, 21036.394531], [67.05484, 14470.455078], [69.6185, 2952.105469], [79.054611, 9611.274414], [81.070488, 34999.140625], [83.049637, 3857.934326], [83.085983, 12983.952148], [84.045532, 3061.200439], [85.065376, 7852.354004], [91.054497, 17612.974609], [92.552338, 21623.134766], [93.070328, 31107.208984], [95.049309, 3222.466553], [95.085991, 45764.714844], [99.044441, 4376.789062], [101.059807, 4835.862793], [105.07029, 38650.207031], [107.0858, 50329.890625], [109.064972, 2947.273438], [109.101379, 49554.042969], [111.48732, 3030.594971], [117.694267, 3294.601074], [119.049423, 27917.759766], [119.085648, 45688.6875], [121.101341, 44316.59375], [123.044037, 45755.773438], [123.080643, 4833.314453], [123.117012, 7526.818848], [131.085602, 12909.829102], [133.101028, 49955.816406], [135.116669, 49953.878906], [136.075592, 141128.671875], [136.08606, 7102.925293], [137.095901, 3506.054443], [143.085831, 3988.288574], [145.100998, 29395.667969], [147.043808, 22110.273438], [147.116669, 63478.109375], [149.095734, 5946.351074], [149.132431, 39679.804688], [153.090652, 5247.125], [155.085526, 5712.572266], [157.10112, 7297.54541], [159.116699, 28632.177734], [160.054642, 3121.085693], [161.096268, 3626.269531], [161.132172, 48322.597656], [162.591904, 3802.454834], [163.112152, 7809.025879], [163.148026, 22932.298828], [165.054443, 161422.28125], [167.105148, 4303.491211], [169.100891, 7813.742188], [171.116501, 6784.943848], [173.132202, 16914.224609], [175.111465, 6015.354492], [175.14801, 28125.533203], [177.12767, 7851.030273], [177.164368, 5595.073242], [181.121948, 6581.476074], [182.068253, 2771.719727], [182.080963, 258940.78125], [182.104782, 4371.144043], [183.116867, 7146.790039], [185.132736, 9469.350586], [187.148209, 19980.84375], [189.127502, 4958.402344], [189.163971, 7154.9375], [193.122223, 10136.522461], [195.137756, 15448.615234], [197.132797, 4577.590332], [199.147858, 7464.619629], [201.16333, 21185.832031], [203.142929, 8474.704102], [203.17955, 7926.687012], [207.137939, 9121.389648], [211.14798, 20539.824219], [213.163879, 3951.418701], [215.179031, 35970.484375], [217.195038, 6220.562012], [220.098038, 4419.624023], [221.153839, 18538.480469], [225.164001, 5778.617188], [225.251953, 3946.945801], [227.177002, 3825.789551], [229.159134, 9129.487305], [229.194717, 15335.636719], [233.153656, 6007.160156], [235.169083, 7078.09668], [239.17868, 4038.92749], [243.173843, 5698.547852], [243.210663, 5326.6875], [247.168655, 27462.263672], [249.184738, 7703.341797], [253.926971, 3743.116943], [261.184509, 24029.326172], [275.200439, 13648.041016], [311.272919, 4754.17041], [321.257019, 11114.666992], [339.268219, 9830.511719], [357.278564, 95316.164062], [357.324371, 3825.463135], [492.347076, 10447.682617], [515.292419, 5587.929688], [515.359314, 4561.312012], [538.352417, 146970.65625], [538.435913, 5494.687988], [556.362427, 373467.96875]], "ms2_explained_intensity": 0.8177}, {"metadata": {"COMPOUND_NAME": "Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.368000", "EXACTMASS": "491.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341982", "EXTRACTSCAN": "315", "SCANS": "315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "315", "FORMULA": "C29H49NO5", "INCHIAUX": "BJOLTFLFRLZFRM-GYNDMXCHSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0603-2932300000-162360175cb4e2cad789"}, "peaks": [[52.70015, 8563.246094], [52.706188, 4123.400879], [54.701172, 2987.282471], [54.707321, 6923.662598], [55.055019, 8338.289062], [56.050209, 4612.537598], [62.934052, 2795.393311], [67.054901, 13032.579102], [69.07058, 6949.481934], [72.077904, 3068.351074], [72.081497, 31321.412109], [79.054764, 11889.882812], [81.070534, 45599.269531], [83.085938, 14909.004883], [85.065231, 8024.556152], [90.037727, 51513.117188], [91.054642, 10919.882812], [92.548126, 8012.151855], [92.554703, 11993.023438], [93.070259, 35222.105469], [95.085991, 55590.144531], [97.065666, 3781.008545], [99.044579, 8397.620117], [101.060081, 8973.475586], [105.070221, 38412.792969], [107.085831, 49812.082031], [109.101357, 55171.460938], [111.324211, 3269.111328], [116.070953, 5136.008789], [117.069443, 4067.114502], [118.03231, 95074.21875], [118.079674, 1850.647217], [118.086388, 74424.710938], [119.085617, 49342.703125], [121.101257, 51580.109375], [122.90918, 3259.927734], [123.08017, 6114.363281], [123.116676, 8889.944336], [127.074966, 7106.436523], [130.855438, 2897.330566], [131.085312, 12054.418945], [133.101135, 58224.066406], [135.080475, 4697.013184], [135.116699, 59665.46875], [137.132263, 4221.141602], [143.085251, 7679.285156], [145.101074, 25125.591797], [147.079803, 3998.704346], [147.116577, 76138.460938], [149.095917, 6604.204102], [149.132324, 51810.785156], [153.090988, 7409.964355], [155.085541, 3505.896729], [157.100677, 7105.177734], [159.116531, 27646.128906], [161.096069, 7019.767578], [161.132248, 60615.890625], [163.111496, 4625.897461], [163.147827, 34419.21875], [167.106735, 7024.503418], [169.100784, 9896.217773], [171.116058, 3946.95752], [172.862518, 3114.200684], [173.13266, 19530.46875], [175.111694, 8627.933594], [175.148041, 35308.621094], [177.127014, 9587.779297], [177.163254, 9383.899414], [181.1008, 3039.845215], [181.121964, 9114.155273], [183.116699, 9070.736328], [185.132233, 11127.619141], [187.111893, 4229.284668], [187.147751, 20286.923828], [189.126984, 5672.553711], [189.163528, 13854.228516], [193.12207, 17521.595703], [195.137726, 18579.439453], [197.132797, 4382.057129], [199.148712, 4247.199219], [201.163834, 31738.333984], [203.143326, 7806.120605], [203.179138, 11715.46582], [207.13765, 15315.613281], [209.133133, 3622.128418], [209.152222, 3898.143066], [211.147827, 22735.662109], [213.163239, 6601.816895], [215.144302, 5491.885254], [215.179047, 50208.347656], [217.195465, 7490.436523], [221.153076, 25981.714844], [223.169403, 5984.689453], [225.163467, 11485.826172], [229.159042, 15678.614258], [229.193939, 14453.219727], [233.153442, 4243.660156], [235.16922, 13207.804688], [243.209976, 10419.848633], [247.168777, 40138.824219], [249.185013, 12989.360352], [257.190674, 5128.903809], [257.22641, 4671.441895], [261.184509, 26990.792969], [275.200073, 29592.943359], [289.217804, 4394.248047], [301.214691, 8716.44043], [311.273285, 10199.175781], [321.257111, 17145.921875], [339.267944, 14676.658203], [357.278015, 214824.8125], [428.352356, 8822.99707], [429.22464, 10809.163086], [446.309265, 15641.983398], [446.36377, 4914.90332], [456.290741, 4933.960938], [472.434418, 3650.769043], [474.301666, 165702.515625], [474.358337, 69398.867188], [492.308716, 27154.892578], [492.365997, 136023.703125]], "ms2_explained_intensity": 0.7584}, {"metadata": {"COMPOUND_NAME": "Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.368000", "EXACTMASS": "491.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341983", "EXTRACTSCAN": "316", "SCANS": "316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "316", "FORMULA": "C29H49NO5", "INCHIAUX": "BJOLTFLFRLZFRM-GYNDMXCHSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-05mo-3931300000-34a3ff2244a1e9dfb961"}, "peaks": [[50.147049, 6894.083008], [54.707401, 53435.722656], [55.055038, 30624.300781], [58.06543, 4052.594971], [58.987389, 3864.00708], [66.943001, 4461.095703], [67.055061, 37728.769531], [69.070396, 18050.482422], [72.081459, 366524.09375], [72.0849, 5609.253418], [72.085617, 10059.323242], [76.040009, 31714.708984], [79.054817, 38988.054688], [81.070457, 127334.273438], [83.049263, 9249.620117], [83.086029, 40484.765625], [85.065277, 13539.855469], [85.939407, 4407.528809], [88.726852, 4418.62207], [90.095779, 4514.134766], [91.054672, 29874.419922], [92.549767, 26418.076172], [92.556229, 9051.822266], [93.070297, 93646.867188], [95.085938, 145381.6875], [96.08934, 9440.78418], [96.167999, 4815.089844], [97.101547, 6497.672363], [97.711678, 4553.8125], [99.044327, 21170.603516], [101.059776, 29004.486328], [105.070183, 111102.375], [107.085739, 146809.765625], [108.089111, 7165.988281], [109.064987, 12022.660156], [109.10141, 159987.21875], [116.070747, 12285.679688], [117.070099, 14762.395508], [118.031921, 13032.058594], [118.086349, 605020.5], [119.085617, 144147.65625], [121.101196, 132757.75], [122.10434, 7280.814453], [123.080544, 13265.749023], [123.116852, 36058.210938], [127.075447, 12907.444336], [129.069305, 5567.436523], [131.085312, 37819.859375], [133.091202, 11983.795898], [133.101074, 165704.203125], [134.1035, 7318.527832], [135.080231, 10004.957031], [135.116699, 162078.1875], [135.127213, 6176.46582], [135.188705, 5997.077637], [136.119385, 8501.329102], [137.095932, 11850.763672], [137.132294, 12999.128906], [139.075302, 13873.667969], [141.091293, 6696.90332], [143.085892, 14455.162109], [145.100845, 69675.726562], [147.116547, 202268.609375], [148.119965, 10097.459961], [149.095596, 19088.251953], [149.132294, 115887.070312], [150.134903, 5455.191406], [151.111511, 6676.132324], [153.09082, 22318.626953], [157.100998, 20302.548828], [159.116669, 79663.75], [160.121658, 5667.923828], [161.132278, 153118.890625], [161.145004, 11063.134766], [162.13591, 8265.806641], [163.111618, 11543.458008], [163.147964, 89769.023438], [165.090805, 8858.833008], [167.106613, 18639.986328], [169.101379, 30915.650391], [171.117218, 16178.290039], [173.132324, 55021.660156], [175.111923, 21503.294922], [175.147751, 84865.101562], [177.127594, 21076.916016], [177.163498, 20245.757812], [179.105972, 9920.267578], [179.651779, 5082.072754], [181.121918, 28156.669922], [183.116989, 14472.84082], [185.132538, 25124.277344], [187.11235, 9338.711914], [187.147995, 47298.007812], [189.127304, 17432.974609], [189.163254, 49821.894531], [191.106827, 10275.213867], [191.142502, 9273.630859], [193.122314, 66183.210938], [195.137741, 50853.082031], [196.124512, 12072.466797], [196.140244, 5932.28418], [197.131958, 18547.919922], [199.148117, 21599.248047], [201.126953, 8493.547852], [201.163437, 100603.84375], [202.167267, 6578.40625], [203.143036, 23123.734375], [203.178909, 23953.958984], [205.122162, 5895.357422], [205.158569, 6977.837891], [207.13768, 40411.699219], [209.133774, 8045.085938], [209.15358, 19550.275391], [211.148087, 77897.78125], [213.163071, 9047.257812], [215.144516, 7165.559082], [215.179062, 106732.507812], [216.182648, 8520.978516], [217.157959, 10579.049805], [217.194351, 27600.380859], [221.153076, 57929.449219], [223.169083, 13837.65918], [225.163452, 37185.800781], [227.178619, 6698.818359], [229.15921, 39221.570312], [229.194199, 38355.332031], [233.153397, 11284.572266], [235.168549, 47182.230469], [239.17868, 12513.250977], [243.175293, 18391.625], [243.210709, 22842.808594], [247.168808, 112550.078125], [249.184021, 28179.320312], [255.211197, 6372.967285], [257.18988, 9036.357422], [257.227051, 16964.207031], [261.184509, 112238.523438], [263.200409, 10687.640625], [271.680298, 5711.77832], [275.200012, 58807.582031], [276.205109, 11341.09668], [289.214417, 6212.912109], [289.364197, 6413.322266], [301.217163, 10724.947266], [311.27298, 44331.027344], [321.257324, 42616.199219], [322.263123, 7035.229004], [339.267212, 62649.816406], [340.271576, 6694.508789], [357.278168, 492973.4375], [358.281372, 62400.859375], [432.311768, 8500.501953], [433.257141, 11248.081055], [433.313843, 153501.984375], [446.363312, 6697.444824], [450.317963, 10313.813477], [451.323486, 127767.507812], [470.10788, 5392.187988], [474.303467, 6001.85498], [474.358826, 53062.359375], [492.367432, 1068819.375]], "ms2_explained_intensity": 0.7733}, {"metadata": {"COMPOUND_NAME": "Cysteamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.314000", "EXACTMASS": "467.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H45NO4S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27-10-11-32)12-16(25)13-21(24)28/h15-22,24,27-29,32H,4-14H2,1-3H3,(H,30,31)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341984", "EXTRACTSCAN": "317", "SCANS": "317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "317", "FORMULA": "C26H45NO4S", "INCHIAUX": "XXGWCJGWCWQUDO-YBPRPYPBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][S][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-014i-3942800000-35f721ee8a81b845fcdb"}, "peaks": [[50.033211, 485609.75], [52.03455, 6719034.5], [53.820061, 184668.84375], [55.055038, 1265115.75], [61.01149, 3591698.5], [65.615952, 221025.78125], [67.054817, 1185725.5], [69.070229, 596381.8125], [78.037857, 17718710.0], [79.054817, 1796237.375], [79.715927, 206174.203125], [81.066254, 300393.46875], [81.070473, 3725180.25], [83.049347, 588016.75], [83.086143, 1230513.25], [85.064987, 942954.4375], [91.050087, 190564.65625], [91.054688, 1832945.875], [92.54911, 1148690.5], [92.555313, 558474.0], [93.065063, 295375.90625], [93.070374, 3746831.75], [95.049217, 363777.21875], [95.080452, 295532.125], [95.086021, 4383985.0], [97.101402, 239316.078125], [98.341957, 240156.0625], [99.044167, 804996.125], [101.054138, 268274.8125], [101.06015, 1879437.0], [105.070183, 6380495.0], [107.079369, 369448.0], [107.085869, 5816708.0], [107.093147, 363955.34375], [109.064537, 561086.75], [109.101372, 2802518.25], [113.849648, 221052.4375], [117.069656, 956700.3125], [117.076897, 480081.90625], [119.085617, 7476363.5], [121.064789, 251124.015625], [121.101334, 3613860.75], [123.08094, 1168201.25], [123.116692, 998187.1875], [127.075287, 512344.75], [129.069611, 854489.1875], [131.075928, 333478.625], [131.085495, 5083182.0], [133.101105, 6278224.5], [135.079971, 595342.8125], [135.116745, 3314293.0], [137.095688, 300454.375], [138.973068, 221577.40625], [141.089783, 327627.34375], [142.077499, 473172.0], [143.085373, 3376372.5], [144.09317, 473707.1875], [145.08931, 426607.125], [145.101074, 12531897.0], [147.116684, 8455032.0], [149.095657, 909159.1875], [149.132599, 1549337.375], [155.085281, 665923.1875], [156.093048, 420734.25], [157.087891, 305956.46875], [157.101044, 5418886.0], [158.108536, 425162.625], [159.103256, 371770.0], [159.116653, 10182337.0], [161.132339, 4132229.5], [163.111221, 832736.4375], [163.147766, 685676.5], [165.127213, 427838.46875], [167.106461, 571654.5], [169.101135, 1832372.0], [170.108398, 451335.75], [171.102676, 334013.34375], [171.116531, 4931800.0], [172.123886, 293637.28125], [173.096436, 262209.0625], [173.132217, 4454044.5], [175.111008, 725970.875], [175.147964, 1286485.25], [177.126724, 848055.25], [181.10112, 501563.53125], [181.121811, 662865.75], [183.116776, 3257096.75], [185.095978, 496505.4375], [185.115753, 377751.96875], [185.132416, 6394516.0], [186.139709, 521374.09375], [187.11171, 556119.8125], [187.147949, 2743535.75], [189.12793, 370937.125], [189.163391, 646860.125], [191.105545, 304021.28125], [193.122055, 959890.3125], [194.107773, 233540.265625], [195.116516, 782832.9375], [195.136948, 642376.875], [196.124527, 561716.1875], [197.132401, 2122762.5], [198.139404, 498563.96875], [199.147934, 8781820.0], [199.17569, 261395.078125], [201.163437, 1374718.75], [203.14296, 413256.5625], [203.175919, 249801.921875], [205.12088, 370064.3125], [207.137497, 974937.4375], [209.132248, 2793767.0], [211.147629, 2987947.5], [212.155258, 450369.125], [213.144119, 471279.25], [213.163467, 7895585.5], [213.184113, 344197.03125], [215.141754, 373011.4375], [215.178879, 1431669.75], [221.13353, 325772.90625], [221.153671, 776822.6875], [223.147263, 997353.9375], [223.167282, 249177.78125], [225.163574, 1798410.5], [227.143234, 2695480.75], [227.178894, 5099941.5], [229.158447, 514396.71875], [229.194016, 291971.9375], [235.169113, 360444.5], [237.163116, 964950.75], [239.179123, 8627878.0], [239.19783, 166633.6875], [241.157455, 441074.59375], [241.194427, 1474220.125], [243.174072, 402527.53125], [245.153412, 4312007.0], [245.879196, 239290.234375], [247.168137, 2242977.5], [251.177673, 611389.375], [253.195328, 339701.40625], [254.20256, 4160939.75], [255.174194, 707040.0], [255.209976, 1889825.25], [259.169159, 1830965.75], [261.184326, 1298768.0], [263.179596, 528816.9375], [273.18457, 2393922.0], [287.200195, 547975.5625], [295.207458, 322242.5], [295.240906, 509129.84375], [299.200165, 839728.8125], [309.25708, 309212.28125], [313.215637, 1189553.25], [319.241791, 1410696.375], [337.251526, 2307897.75], [355.262604, 32194300.0], [372.289429, 792629.375], [408.308899, 593011.75], [432.292908, 7957774.0], [435.80011, 249261.328125], [450.240356, 351809.25], [450.303223, 9570592.0], [450.351166, 175407.078125], [468.178802, 666266.9375], [468.205719, 651707.375], [468.31366, 121884280.0], [469.315735, 311129.21875], [478.581512, 261784.875]], "ms2_explained_intensity": 0.646}, {"metadata": {"COMPOUND_NAME": "Cysteamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.315000", "EXACTMASS": "467.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C26H45NO4S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27-10-11-32)12-16(25)13-21(24)28/h15-22,24,27-29,32H,4-14H2,1-3H3,(H,30,31)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341985", "EXTRACTSCAN": "318", "SCANS": "318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "318", "FORMULA": "C26H45NO4S", "INCHIAUX": "XXGWCJGWCWQUDO-YBPRPYPBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][S][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-00kb-1946200000-5b5c8440176e2bed8287"}, "peaks": [[52.034592, 2475.933594], [76.076248, 8017.921875], [78.038033, 12847.261719], [79.054741, 4285.768066], [81.070488, 11815.852539], [91.054771, 6131.889648], [92.551277, 19728.376953], [93.070084, 12655.753906], [95.086121, 14178.462891], [99.044594, 3229.430908], [101.060143, 15223.280273], [105.070213, 20980.884766], [107.085602, 18358.025391], [107.219803, 2467.278564], [109.101334, 9281.442383], [117.069588, 4445.822754], [119.085648, 20467.953125], [121.101151, 10307.912109], [121.532921, 2691.720459], [123.080383, 4048.870605], [131.085419, 9666.231445], [133.101028, 22798.394531], [135.080261, 3685.587402], [135.117111, 8529.575195], [138.194336, 2869.647705], [143.085312, 12264.691406], [143.10614, 3000.810547], [145.101212, 32515.078125], [146.10495, 4511.709961], [147.11676, 20302.722656], [149.133163, 4051.734863], [157.100922, 20372.095703], [159.116898, 34453.980469], [160.120728, 3213.20459], [161.004211, 2977.950439], [161.132599, 17742.820312], [163.111969, 4765.271973], [163.148224, 3583.15332], [167.107025, 2775.089111], [169.101212, 8523.547852], [171.116684, 11003.273438], [173.132233, 10980.420898], [175.111542, 2857.69165], [175.148499, 6340.998535], [177.126373, 3261.791016], [183.116592, 6451.612305], [185.132721, 18463.470703], [187.148041, 6569.116699], [189.127869, 2691.424805], [196.358521, 3078.9729], [197.131927, 8242.581055], [199.148209, 23508.917969], [201.164871, 5584.306152], [209.132309, 15374.045898], [210.138535, 3367.874756], [211.148361, 14181.269531], [213.164032, 24434.261719], [214.167908, 3768.7771], [215.178925, 10489.876953], [225.163162, 7104.160645], [227.143814, 17830.345703], [227.178909, 16687.132812], [229.157028, 7409.447754], [237.163162, 2817.655518], [239.179245, 8865.90332], [241.19548, 5478.819336], [243.174103, 2935.446533], [245.153992, 7023.296875], [247.169861, 4637.28418], [254.20314, 4471.877441], [255.175781, 3431.579102], [255.208786, 4879.052734], [273.184723, 3941.511719], [275.196106, 2642.989502], [281.190735, 3446.868164], [287.199493, 4380.225586], [289.213165, 3112.193115], [295.238617, 3538.36792], [299.198578, 3463.37915], [303.230713, 3806.439209], [309.25705, 3455.675537], [319.241852, 18033.621094], [337.251282, 34934.488281], [355.262604, 41331.585938], [356.266113, 14888.645508], [357.268585, 10502.557617], [359.222198, 3988.011719], [360.367432, 3989.02124], [397.309479, 165321.734375], [400.273682, 4524.021973], [415.319763, 36906.726562], [450.317841, 3339.27002], [468.305511, 48993.242188], [468.360687, 29871.488281]], "ms2_explained_intensity": 0.6668}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.304000", "EXACTMASS": "511.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C27H45NO6S/c1-14(4-7-23(31)32)17-5-6-18-24-19(12-22(30)27(17,18)3)26(2)9-8-16(10-15(26)11-21(24)29)28-20(13-35)25(33)34/h14-22,24,28-30,35H,4-13H2,1-3H3,(H,31,32)(H,33,34)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341986", "EXTRACTSCAN": "319", "SCANS": "319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "319", "FORMULA": "C27H45NO6S", "INCHIAUX": "RXNUEJRDSVPAQV-BFKZLIPQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0c00-1933120000-cbed517993b3c927aca8"}, "peaks": [[52.1366, 2198.126953], [52.920158, 3733.477783], [56.919971, 3322.271484], [56.922421, 10951.358398], [58.99575, 2791.425537], [67.055023, 7322.608887], [76.022179, 11110.704102], [79.055122, 6376.635254], [79.933937, 2616.180664], [81.070663, 16611.400391], [81.074654, 3938.594238], [83.086311, 4732.189453], [85.065338, 5585.625], [86.990601, 4267.431641], [90.037827, 3374.774414], [91.036148, 3352.801758], [91.054649, 8490.818359], [92.551064, 17142.914062], [93.070053, 15652.982422], [94.519257, 2767.278809], [95.085968, 22751.107422], [99.044632, 3755.731689], [101.059837, 7790.08252], [103.758743, 2863.426758], [105.000923, 10852.412109], [105.070053, 38317.0625], [107.085854, 26162.458984], [109.101311, 11698.530273], [115.086159, 3885.580811], [116.070908, 10266.364258], [117.070038, 6033.458496], [119.085709, 30743.869141], [121.101143, 17282.982422], [122.027184, 208022.375], [123.080429, 3911.510498], [123.117653, 5687.618164], [129.069855, 3315.67627], [131.085602, 26424.1875], [133.100983, 24496.927734], [135.116714, 13820.947266], [138.038696, 6401.786621], [143.085587, 14364.884766], [144.091721, 2999.787354], [145.101151, 46776.988281], [147.11676, 41359.566406], [149.0961, 3339.605713], [149.132462, 10984.543945], [155.085892, 4200.864746], [157.101212, 28693.691406], [159.116714, 47371.101562], [161.132416, 24550.09375], [163.148178, 3082.44043], [167.107162, 5663.239258], [169.101151, 9072.407227], [171.117035, 25577.632812], [173.132278, 18731.273438], [175.111771, 6364.72998], [175.147858, 4420.632812], [177.127533, 3982.742432], [181.122589, 6423.099121], [183.116516, 17350.210938], [185.132751, 29418.857422], [187.147919, 12476.579102], [189.127945, 3694.811035], [189.164825, 3416.936035], [193.122101, 3276.543701], [195.116531, 5583.724609], [196.12413, 3706.123779], [197.132812, 8229.987305], [198.139603, 3896.69043], [199.148178, 37390.777344], [201.163635, 11167.844727], [203.18103, 3090.706299], [205.122864, 3590.594238], [209.132309, 16377.892578], [211.147537, 13605.685547], [212.154846, 3236.848145], [213.1633, 38541.152344], [215.141479, 3376.022705], [215.179352, 6870.000488], [223.148346, 4264.072266], [225.163712, 7979.206055], [227.143829, 15847.735352], [227.178604, 23724.009766], [235.167786, 4975.516602], [237.163834, 3711.12085], [239.179382, 30314.349609], [241.193878, 8697.5], [245.15332, 29693.496094], [247.169022, 11754.147461], [254.202576, 20242.210938], [255.210281, 9209.904297], [259.169678, 11425.791016], [261.184235, 5256.416504], [273.184296, 11748.177734], [287.200836, 5212.350098], [299.201233, 5028.211426], [301.217499, 6796.989258], [313.214569, 8315.048828], [319.241699, 13036.550781], [335.23526, 4137.31543], [337.25177, 19260.744141], [353.246704, 9946.140625], [355.262512, 240505.515625], [359.285156, 4255.212891], [373.275482, 3694.022705], [387.223755, 2934.613281], [476.280914, 67747.28125], [485.55069, 3565.963135], [494.291443, 49141.496094], [512.302917, 215583.34375], [512.382019, 6949.846191]], "ms2_explained_intensity": 0.8505}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.303000", "EXACTMASS": "511.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C27H45NO6S/c1-14(4-7-23(31)32)17-5-6-18-24-19(12-22(30)27(17,18)3)26(2)9-8-16(10-15(26)11-21(24)29)28-20(13-35)25(33)34/h14-22,24,28-30,35H,4-13H2,1-3H3,(H,31,32)(H,33,34)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341987", "EXTRACTSCAN": "320", "SCANS": "320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "320", "FORMULA": "C27H45NO6S", "INCHIAUX": "RXNUEJRDSVPAQV-BFKZLIPQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0a4i-1934000000-5bd69a8cc08d194c6449"}, "peaks": [[55.055019, 8489.55957], [56.92218, 4587.702637], [56.924709, 3188.51123], [58.995689, 5273.239746], [67.054771, 8277.267578], [69.070572, 5206.809082], [71.478531, 2995.706787], [76.022171, 24273.046875], [79.054802, 13518.570312], [81.070534, 29841.685547], [83.049469, 3672.635986], [83.085899, 10389.685547], [85.065361, 7545.606934], [86.990479, 7232.578125], [91.054932, 14969.834961], [92.552727, 16463.042969], [93.07045, 35943.164062], [95.086113, 41358.921875], [99.044327, 8978.544922], [101.060013, 13584.357422], [104.016571, 17496.121094], [105.000687, 18578.033203], [105.070312, 57184.863281], [107.085861, 55049.285156], [107.841682, 3482.122803], [109.065201, 6134.013672], [109.101517, 22906.191406], [117.070091, 14663.520508], [119.085701, 79283.96875], [119.091789, 1898.769287], [121.043159, 20148.09375], [121.101341, 28659.001953], [121.358917, 2670.177002], [122.027168, 328261.46875], [123.080383, 11836.487305], [123.116791, 5329.477539], [127.075249, 7505.785645], [129.069778, 12725.236328], [129.212845, 2883.59668], [131.085449, 45827.859375], [133.101028, 62506.410156], [135.081024, 4828.759766], [135.116714, 31795.970703], [141.342621, 3021.503662], [142.077484, 5278.078613], [143.085556, 31372.037109], [144.093185, 3427.047607], [145.101135, 106780.773438], [147.116653, 72517.21875], [148.118958, 3064.333496], [149.095886, 7528.870117], [149.132782, 14806.805664], [153.090866, 6230.334473], [155.085175, 5446.124512], [157.101074, 57112.710938], [159.116821, 121972.304688], [159.126801, 2241.547119], [161.132355, 44657.96875], [163.110458, 4671.038574], [163.147934, 5123.259277], [165.127472, 3412.841309], [167.105591, 6169.447266], [169.101212, 22162.296875], [171.116623, 49517.125], [172.124207, 8261.665039], [173.132523, 47650.554688], [175.11171, 7835.144043], [175.148331, 15771.053711], [177.127487, 6355.543945], [179.105637, 4204.827637], [179.143463, 3447.412842], [181.101318, 3765.099365], [181.122025, 11807.814453], [183.117096, 26973.316406], [184.124649, 4680.560059], [185.096573, 4731.742676], [185.132492, 64317.4375], [186.139511, 5956.763672], [187.111542, 4209.918945], [187.148041, 28435.832031], [189.163849, 4533.408203], [191.107315, 3724.602783], [193.122467, 10931.264648], [195.117035, 5565.813965], [195.137909, 6475.134766], [196.124557, 7598.029785], [197.131882, 16583.759766], [198.139069, 3847.864014], [199.14801, 91741.09375], [200.153015, 3609.969971], [201.163284, 20307.951172], [203.178711, 3341.289795], [207.118805, 3509.27124], [207.138275, 9895.331055], [209.132278, 39120.253906], [209.151276, 4825.455566], [210.139862, 4087.488281], [211.147629, 30089.259766], [212.156784, 4142.157227], [213.128952, 3013.437012], [213.163483, 74422.960938], [215.142792, 3708.896729], [215.179642, 21231.873047], [221.153305, 8820.876953], [223.148239, 12381.413086], [223.168854, 3548.409912], [225.163483, 25440.697266], [227.143539, 37848.710938], [227.178604, 49283.800781], [228.148621, 3407.068359], [229.158554, 10413.584961], [229.195007, 3874.782227], [233.15358, 5231.578613], [235.169296, 6058.616699], [237.164017, 9839.272461], [239.179001, 66076.976562], [240.182098, 4557.480469], [241.158661, 7332.197754], [241.195129, 18538.125], [243.173996, 10334.820312], [245.153717, 67668.804688], [247.169205, 36932.851562], [251.178604, 4199.471191], [253.195282, 4926.452637], [254.203033, 32377.599609], [255.173645, 4866.522461], [255.210266, 16106.626953], [259.169342, 32618.503906], [261.184662, 26163.476562], [273.183929, 28346.257812], [277.194153, 5385.479004], [287.200714, 7395.200195], [295.204742, 4108.585449], [295.240265, 4594.726074], [299.201233, 8609.947266], [309.257263, 6904.691895], [313.214722, 4387.993164], [314.475311, 3336.10376], [319.240875, 33588.535156], [337.252411, 44892.820312], [355.262695, 712407.625], [356.26535, 11217.925781], [363.853241, 3473.224609], [373.272797, 17937.423828], [476.284637, 14804.421875], [494.301025, 7771.999512], [512.312927, 146812.125]], "ms2_explained_intensity": 0.9336}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.304000", "EXACTMASS": "511.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C27H45NO6S/c1-14(4-7-23(31)32)17-5-6-18-24-19(12-22(30)27(17,18)3)26(2)9-8-16(10-15(26)11-21(24)29)28-20(13-35)25(33)34/h14-22,24,28-30,35H,4-13H2,1-3H3,(H,31,32)(H,33,34)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341988", "EXTRACTSCAN": "321", "SCANS": "321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "321", "FORMULA": "C27H45NO6S", "INCHIAUX": "RXNUEJRDSVPAQV-BFKZLIPQSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0bt9-4912030000-e9dfefad7b8b87148b2e"}, "peaks": [[52.970051, 2391.821777], [53.1269, 1941.567139], [53.823078, 2211.784424], [54.19463, 2048.633057], [56.050201, 10003.134766], [66.732697, 2367.6604], [81.070457, 3166.256836], [92.550423, 14364.232422], [95.086014, 3434.291504], [105.070107, 6350.568359], [107.085533, 4042.171143], [119.08567, 5372.586914], [121.101059, 2985.922119], [122.026947, 18128.988281], [131.085373, 5642.44043], [145.101135, 5724.780273], [147.116608, 5406.886719], [147.617737, 2862.374023], [149.131378, 2664.103271], [157.101227, 6867.375], [159.116074, 4696.481445], [169.10144, 3015.047119], [171.116348, 4121.306152], [199.150375, 3221.93457], [261.976227, 2716.169434], [263.178802, 2949.72168], [282.796387, 2662.544678], [299.200897, 3369.345459], [355.262726, 23416.669922], [463.013611, 3198.3125], [512.267029, 31914.28125], [512.372559, 3508.554932]], "ms2_explained_intensity": 0.6124}, {"metadata": {"COMPOUND_NAME": "gamma-Glu-Cys_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "641.346000", "EXACTMASS": "640.339", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C32H52N2O9S/c1-16(4-9-27(38)39)19-5-6-20-28-21(14-25(36)32(19,20)3)31(2)11-10-18(12-17(31)13-24(28)35)33-22(29(40)41)7-8-26(37)34-23(15-44)30(42)43/h16-25,28,33,35-36,44H,4-15H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t16-,17+,18?,19-,20+,21+,22+,23+,24-,25+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341989", "EXTRACTSCAN": "322", "SCANS": "322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "322", "FORMULA": "C32H52N2O9S", "INCHIAUX": "OMQYYNXZZAWHCE-SZHBNWMPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-006x-2931005000-1435e8ddd31a45335920"}, "peaks": [[50.02874, 2686.93042], [52.004082, 2515.514893], [66.011147, 2789.161377], [84.044777, 3944.445068], [92.551758, 21352.201172], [95.085854, 3570.661133], [105.070343, 5297.699707], [107.085693, 6070.767578], [109.101707, 5334.803223], [119.0858, 5398.931152], [122.027153, 26600.240234], [123.109413, 2906.088867], [130.049667, 13113.995117], [131.085266, 6602.461426], [133.101181, 6833.18457], [142.032227, 7123.686035], [145.101181, 9040.649414], [147.116364, 7382.545898], [157.100861, 4238.933105], [159.116348, 5145.246094], [161.132202, 3332.166016], [171.116425, 3920.833984], [188.037247, 8027.626953], [199.147614, 8256.071289], [211.148483, 4079.042236], [213.163971, 5498.681152], [229.824814, 3518.151367], [234.042755, 7826.541992], [239.179367, 6263.126465], [251.069656, 25566.501953], [355.26239, 18117.998047], [465.368744, 3856.528809], [468.313477, 6219.104492], [605.324219, 8310.18457], [623.336792, 15253.02832], [641.34375, 55106.035156]], "ms2_explained_intensity": 0.7255}, {"metadata": {"COMPOUND_NAME": "Glucosamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "570.363000", "EXACTMASS": "569.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H51NO9/c1-15(4-7-25(37)38)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(10-16(29)11-22(26)34)31-21(13-32)27(39)28(40)23(35)14-33/h13,15-24,26-28,31,33-36,39-40H,4-12,14H2,1-3H3,(H,37,38)/t15-,16+,17?,18-,19+,20+,21+,22-,23-,24+,26+,27-,28-,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341990", "EXTRACTSCAN": "323", "SCANS": "323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "323", "FORMULA": "C30H51NO9", "INCHIAUX": "RICDWJMFENFNKY-LQWLNOMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0h9r-2911050000-fb45d4aacc9b6700922f"}, "peaks": [[51.627548, 3149.112305], [60.04509, 9663.81543], [61.372299, 11215.513672], [63.373539, 18115.974609], [70.066101, 3975.321289], [72.045143, 27622.486328], [72.725418, 4214.400879], [73.338966, 3319.427979], [76.020943, 3745.840088], [79.054962, 4582.575684], [80.25071, 3668.561768], [81.070236, 9495.359375], [83.08564, 4031.291016], [83.323318, 4372.968262], [84.040466, 4906.195312], [84.045067, 43101.632812], [85.0289, 8815.139648], [85.065323, 4257.613281], [90.990303, 3559.540283], [91.054657, 6900.254395], [92.550468, 17784.314453], [93.070328, 13643.563477], [95.085907, 22620.589844], [96.044868, 3761.648926], [98.060463, 7887.946289], [99.044853, 6349.442871], [99.172417, 3838.748291], [105.070099, 20384.753906], [107.085892, 25389.335938], [107.176567, 3977.814209], [109.101517, 13416.990234], [114.055069, 5565.71582], [119.085739, 34524.183594], [121.101082, 12658.016602], [126.055008, 28801.726562], [127.038811, 7692.470703], [131.085434, 18020.732422], [133.101013, 25031.433594], [135.116684, 9087.095703], [141.96637, 3911.017334], [143.085571, 15963.495117], [144.065399, 48876.261719], [145.101212, 51455.5625], [147.117004, 37212.179688], [149.096619, 5368.983887], [149.133331, 5359.303711], [155.392624, 3670.849365], [157.100677, 23338.669922], [159.116623, 41243.097656], [161.132339, 13994.398438], [162.022095, 8799.306641], [162.061996, 7378.230469], [162.075882, 308053.0625], [169.099792, 8466.886719], [171.116852, 20389.210938], [173.132584, 17608.119141], [175.914688, 4126.505371], [179.048309, 16341.967773], [180.051727, 5577.817383], [180.086411, 92685.875], [183.116821, 14365.203125], [185.132355, 29699.740234], [187.147675, 8865.727539], [197.132034, 10736.514648], [199.148788, 26208.71875], [209.132462, 11675.527344], [211.147995, 11740.498047], [213.163757, 27293.623047], [215.180756, 6604.911621], [225.162308, 4381.043457], [227.142532, 15030.037109], [227.179306, 11913.381836], [235.15065, 4314.823242], [237.165878, 6772.590332], [239.177979, 23636.585938], [241.195007, 6525.313965], [245.153961, 15992.729492], [247.169266, 7663.966797], [254.202866, 18188.568359], [255.210663, 7017.358398], [259.166992, 5269.27002], [261.184906, 5312.727051], [273.184937, 10140.796875], [312.161194, 4634.623535], [315.638977, 4233.203613], [319.241852, 7900.726562], [332.252991, 4810.340332], [337.252991, 4727.710449], [355.262512, 98839.023438], [356.26535, 8346.289062], [379.295288, 19415.945312], [399.299438, 30376.566406], [417.309784, 5100.058594], [435.319855, 8240.748047], [498.319489, 7071.18457], [516.33374, 31385.986328], [534.342285, 58652.925781], [552.352417, 230250.328125], [570.362671, 331722.78125]], "ms2_explained_intensity": 0.787}, {"metadata": {"COMPOUND_NAME": "Glucosamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "570.363000", "EXACTMASS": "569.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H51NO9/c1-15(4-7-25(37)38)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(10-16(29)11-22(26)34)31-21(13-32)27(39)28(40)23(35)14-33/h13,15-24,26-28,31,33-36,39-40H,4-12,14H2,1-3H3,(H,37,38)/t15-,16+,17?,18-,19+,20+,21+,22-,23-,24+,26+,27-,28-,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341991", "EXTRACTSCAN": "324", "SCANS": "324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "324", "FORMULA": "C30H51NO9", "INCHIAUX": "RICDWJMFENFNKY-LQWLNOMISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-08mi-1921020000-33e06d0c02e7c49fd259"}, "peaks": [[51.370411, 2636.667236], [53.965961, 2598.000977], [54.883251, 2445.598633], [60.045029, 11412.833984], [61.37233, 3035.211426], [63.37352, 12126.630859], [66.006607, 2487.827881], [67.054863, 4026.7854], [67.839684, 2855.852783], [70.570824, 2416.703369], [71.479782, 2959.120361], [72.045258, 21310.933594], [72.635437, 3606.886719], [77.876694, 3134.627441], [79.054832, 5633.552734], [81.070488, 15906.810547], [83.086349, 3007.124756], [84.045052, 31821.931641], [85.028976, 9392.680664], [91.054573, 6928.769531], [92.552757, 17757.830078], [93.070229, 18105.421875], [95.086098, 18561.119141], [96.044746, 6819.559082], [97.028488, 5840.879395], [98.060448, 5801.40918], [99.044533, 3477.246826], [101.060066, 5255.378906], [105.070137, 24759.736328], [107.085854, 26199.189453], [109.101196, 12972.820312], [114.055031, 6643.616211], [117.070168, 6368.847168], [119.085648, 31162.550781], [121.101463, 14985.614258], [123.080917, 7192.73291], [123.116913, 4711.75], [126.054878, 19061.703125], [127.039436, 7304.605469], [131.085693, 18632.306641], [131.543732, 3018.311279], [132.648331, 3627.67041], [133.101044, 22282.273438], [135.116608, 11570.353516], [137.960968, 3397.632568], [143.085342, 20263.802734], [144.065659, 38694.152344], [145.100937, 45377.683594], [147.116714, 33563.613281], [149.132309, 6528.84375], [155.084824, 3756.349854], [157.100983, 25901.140625], [159.116699, 48179.605469], [161.132309, 15374.96875], [162.061935, 7804.980957], [162.075928, 304515.21875], [169.101013, 8249.017578], [171.116638, 21909.050781], [173.132919, 15335.753906], [175.110825, 3190.957764], [175.147766, 6053.516113], [180.086487, 139344.5], [181.122238, 5752.066406], [183.116867, 11577.773438], [185.132217, 27605.619141], [187.148712, 9132.110352], [193.121979, 3888.310791], [195.118942, 3801.821777], [197.132492, 7915.755859], [199.148148, 33906.867188], [201.163651, 9277.631836], [206.19101, 3175.73291], [209.132751, 13560.195312], [210.139374, 4213.22168], [211.148651, 12592.348633], [213.163254, 37171.769531], [215.179138, 11280.294922], [223.147049, 5206.509766], [225.164337, 12137.512695], [227.142838, 13661.783203], [227.17897, 17725.560547], [229.158676, 4402.907227], [239.179153, 32748.675781], [241.195404, 8470.907227], [245.154099, 19020.482422], [247.168716, 11967.378906], [254.203247, 19719.154297], [254.614075, 3434.869873], [255.211075, 7532.802734], [259.169678, 11481.822266], [261.185089, 7404.018066], [273.184265, 8767.638672], [319.24115, 6800.453125], [337.252869, 11072.388672], [355.21817, 7725.028809], [355.262665, 176370.421875], [373.273254, 4740.259766], [439.169952, 3809.750244], [516.338928, 4043.187256], [524.352844, 6447.039551], [552.351685, 96592.757812], [570.362793, 212306.984375]], "ms2_explained_intensity": 0.8375}, {"metadata": {"COMPOUND_NAME": "Homocysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "526.318000", "EXACTMASS": "525.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H47NO6S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21(9-11-36)26(34)35/h15-23,25,29-31,36H,4-14H2,1-3H3,(H,32,33)(H,34,35)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341992", "EXTRACTSCAN": "325", "SCANS": "325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "325", "FORMULA": "C28H47NO6S", "INCHIAUX": "DMIGIXJNDDDPQZ-FBVBCIPJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4r-2923000000-e9ff471f10c4cb879097"}, "peaks": [[51.616058, 2139.520996], [55.055111, 2551.602295], [56.333839, 2202.20752], [67.055061, 3141.177002], [71.470398, 2960.077148], [76.980301, 2716.432617], [77.8507, 3029.42334], [79.054893, 4618.955078], [81.070328, 7067.574707], [83.085983, 3736.600342], [90.037697, 39596.605469], [92.548363, 9763.482422], [92.555061, 8907.78418], [93.070351, 5903.565918], [95.085907, 9235.114258], [101.060051, 4891.151855], [105.070282, 13463.259766], [105.525169, 2978.598633], [107.085709, 11866.53125], [109.101448, 9019.665039], [109.538422, 2765.054688], [117.070129, 3063.14917], [118.03241, 17655.412109], [119.085541, 18113.740234], [121.101334, 5838.088867], [131.085464, 11204.3125], [132.442307, 2920.431396], [133.101135, 15590.584961], [135.117279, 3361.004395], [136.042542, 139854.9375], [136.053131, 5763.467285], [143.085648, 7030.12793], [145.101028, 28625.548828], [147.116318, 20495.859375], [153.091736, 3352.450439], [156.093445, 3022.783203], [157.101059, 14166.765625], [159.116837, 21832.644531], [161.132095, 10562.582031], [169.100937, 6338.362305], [171.116684, 11485.539062], [171.33139, 3016.383545], [173.132431, 10376.77832], [175.147797, 4243.290039], [183.116837, 9138.788086], [185.132431, 15124.914062], [187.148422, 7550.884277], [189.164398, 2730.499756], [197.132309, 5183.470215], [199.148254, 20379.386719], [201.163467, 3428.899414], [209.132431, 8917.277344], [211.148071, 7641.29834], [213.163177, 24676.46875], [215.179474, 5161.508789], [225.164413, 6360.785645], [227.143066, 8376.076172], [227.179291, 9772.429688], [239.179855, 13685.915039], [241.195374, 5625.350098], [245.152985, 15021.693359], [247.168991, 7006.426758], [254.201859, 9234.161133], [259.168579, 9109.389648], [261.184021, 6192.243652], [273.183655, 6568.315918], [292.175079, 3081.505615], [319.240997, 8771.980469], [337.251434, 9395.016602], [355.217804, 6429.986816], [355.262512, 145126.5625], [373.272156, 4461.463867], [466.170471, 3669.898682], [490.296417, 8922.412109], [526.319031, 51228.15625]], "ms2_explained_intensity": 0.8964}, {"metadata": {"COMPOUND_NAME": "Hydrazine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "423.321000", "EXACTMASS": "422.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C24H42N2O4/c1-13(4-7-21(29)30)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26-25)10-14(23)11-19(22)27/h13-20,22,26-28H,4-12,25H2,1-3H3,(H,29,30)/t13-,14+,15?,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341993", "EXTRACTSCAN": "326", "SCANS": "326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "326", "FORMULA": "C24H42N2O4", "INCHIAUX": "PJEOMSSJULDZCX-HSGLXPIBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Ring1][N][N][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0abi-1749600000-3f8e52dd46a341654a41"}, "peaks": [[54.332531, 487464.15625], [67.055206, 635760.6875], [77.277802, 502154.75], [79.054657, 1266091.0], [80.89064, 498838.625], [81.070396, 2245612.25], [83.085823, 1082104.875], [85.065376, 731302.0625], [91.054497, 1436892.75], [92.550049, 3980820.5], [93.070312, 2179581.75], [95.085869, 3294298.0], [99.044296, 728351.625], [101.059853, 1699395.625], [104.246117, 681516.375], [105.070129, 4646594.5], [107.08609, 2679340.25], [109.101303, 1403754.375], [117.070312, 1194471.125], [119.085762, 4977538.5], [121.101532, 2864219.5], [129.069763, 892392.9375], [131.085419, 2498511.25], [133.101105, 3739830.0], [135.116699, 2371747.5], [135.826431, 548853.375], [143.085587, 2378604.0], [145.101166, 7328711.0], [147.11676, 4711788.0], [149.132095, 953119.6875], [155.085083, 707622.8125], [157.100891, 3601103.0], [159.116516, 6110597.0], [161.132248, 3496967.25], [167.107376, 852326.9375], [169.101013, 1464516.125], [171.116791, 3268572.25], [173.131805, 2606888.75], [175.147827, 1359298.375], [177.125854, 554160.9375], [181.123108, 651931.0625], [183.116379, 2304850.5], [183.266479, 543193.4375], [185.131958, 4143496.0], [187.111526, 547680.3125], [187.148087, 1988838.5], [191.106918, 593785.4375], [193.122482, 1066963.25], [195.117386, 593266.0], [197.132416, 1593776.625], [199.148148, 5654334.0], [201.163712, 1137425.875], [207.138123, 1087381.0], [209.132111, 2064512.0], [211.148376, 2517342.25], [213.163055, 7062820.0], [215.179169, 1523465.25], [221.153885, 1021411.75], [222.137039, 583102.875], [223.14743, 809725.6875], [225.162796, 1274169.5], [227.142456, 2944399.0], [227.178772, 3196593.25], [229.159409, 898093.375], [235.169083, 820454.875], [237.164337, 1142668.125], [238.692688, 568469.5], [239.179123, 3551165.75], [241.194962, 2203183.25], [245.152893, 4528742.5], [247.169891, 2156947.5], [249.184097, 857841.0], [251.179184, 592078.8125], [254.202896, 2368427.25], [255.210297, 1137961.375], [259.168976, 2297966.25], [261.184753, 3175072.75], [273.183838, 1640956.75], [293.225372, 625050.875], [295.239868, 651167.6875], [301.217438, 897039.625], [311.202118, 876119.375], [313.216095, 1488242.625], [319.240845, 2476431.25], [337.252655, 2798344.5], [353.246185, 1200682.0], [355.262573, 53440460.0], [370.27359, 5399444.5], [387.24704, 744452.6875], [387.299866, 43440388.0], [388.283539, 1308671.25], [405.311005, 18595912.0], [406.30545, 593240.9375], [423.321075, 62272312.0]], "ms2_explained_intensity": 0.7989}, {"metadata": {"COMPOUND_NAME": "Hydrazine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "423.321000", "EXACTMASS": "422.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C24H42N2O4/c1-13(4-7-21(29)30)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26-25)10-14(23)11-19(22)27/h13-20,22,26-28H,4-12,25H2,1-3H3,(H,29,30)/t13-,14+,15?,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341994", "EXTRACTSCAN": "327", "SCANS": "327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "327", "FORMULA": "C24H42N2O4", "INCHIAUX": "PJEOMSSJULDZCX-HSGLXPIBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Ring1][N][N][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0a4i-1957100000-5bd70f2d411043cab9ca"}, "peaks": [[55.054901, 1396428.25], [57.264309, 494426.34375], [61.19165, 489156.0625], [67.054619, 1701547.125], [79.054703, 2291806.25], [81.065781, 777252.1875], [81.070427, 5417193.0], [83.049828, 775087.5], [83.085869, 1857358.875], [84.041008, 605022.875], [85.065086, 1354884.0], [88.813721, 670349.375], [91.054863, 3107368.5], [92.548424, 1168608.875], [92.554657, 2006571.625], [93.070312, 4579135.0], [94.747063, 594476.1875], [95.085907, 5415360.0], [97.206802, 678318.9375], [99.044403, 1207214.625], [101.059883, 2564521.75], [103.17643, 630670.875], [105.070129, 7569517.0], [107.079422, 719679.375], [107.085861, 7919887.0], [109.064743, 666337.125], [109.101562, 2983432.25], [117.069809, 1939042.25], [119.077698, 931170.75], [119.085617, 10680604.0], [121.101112, 5597823.0], [123.080231, 1625382.625], [123.116898, 1187088.875], [127.075401, 1142306.375], [129.069763, 895449.0625], [131.085464, 6923923.5], [133.101028, 8939055.0], [133.52739, 579670.5625], [135.080124, 635726.625], [135.11673, 4251245.5], [143.085663, 4743334.0], [145.101166, 14164475.0], [147.116745, 9795831.0], [149.095703, 1023957.75], [149.132187, 2138638.75], [153.090897, 768217.6875], [155.084824, 637357.8125], [157.101227, 6949061.0], [159.116776, 15119267.0], [161.132385, 6363162.0], [163.111053, 677328.4375], [163.147842, 759404.625], [167.106445, 1038343.5625], [169.100723, 3021073.5], [170.108078, 765269.3125], [171.11673, 6351956.0], [173.132568, 5050533.5], [175.147949, 1873569.5], [177.089157, 697401.4375], [177.12738, 1148641.875], [181.122406, 1018434.875], [183.117142, 3829843.75], [185.095596, 1000062.5625], [185.13237, 8899054.0], [187.148071, 4133847.5], [193.121902, 1494624.0], [195.117706, 599896.8125], [195.137024, 823570.5], [197.132523, 2491930.75], [199.147964, 12333393.0], [201.16333, 2857276.0], [207.137329, 1422200.125], [209.132889, 4303884.0], [211.148254, 4644809.0], [213.163528, 13633194.0], [215.142441, 722172.875], [215.17894, 1850785.625], [219.143265, 576488.875], [221.153214, 1486331.0], [223.148285, 1354158.625], [225.163345, 2837627.25], [227.143799, 4018606.0], [227.179001, 7121720.5], [229.158081, 1746719.0], [233.152466, 1293321.625], [237.162811, 1448449.625], [239.179382, 8956202.0], [241.157425, 1221379.625], [241.194992, 2828518.5], [245.153015, 9575720.0], [247.168549, 5501425.5], [249.185303, 630585.6875], [253.196396, 1127637.5], [254.202545, 6418991.5], [255.172394, 1283442.875], [255.210144, 2534625.25], [259.168793, 4507440.0], [261.184753, 2740526.25], [273.184174, 4077336.75], [275.200989, 659438.6875], [287.201233, 1362079.375], [293.224854, 641138.875], [299.201508, 1403698.125], [319.240753, 5079711.0], [337.251892, 9005557.0], [355.262756, 128747976.0], [373.272034, 4256872.0], [387.30127, 734395.5], [423.32132, 25447286.0]], "ms2_explained_intensity": 0.9238}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.380000", "EXACTMASS": "515.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H49N3O4/c1-18(5-8-27(36)37)22-6-7-23-28-24(15-26(35)30(22,23)3)29(2)11-9-21(13-19(29)14-25(28)34)33(4)12-10-20-16-31-17-32-20/h16-19,21-26,28,34-35H,5-15H2,1-4H3,(H,31,32)(H,36,37)/t18-,19+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341995", "EXTRACTSCAN": "328", "SCANS": "328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "328", "FORMULA": "C30H49N3O4", "INCHIAUX": "QZGFKMURGGRQPH-SMXHYROPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-016r-1910060000-c7970a6456d26b4cbb28"}, "peaks": [[55.055031, 16567.916016], [56.17305, 5152.508301], [57.372231, 27991.230469], [57.375389, 207442.046875], [67.054947, 15470.295898], [68.046898, 5070.045898], [68.050011, 26994.734375], [69.299507, 5080.650391], [73.396477, 5475.124512], [79.054871, 27574.976562], [81.07048, 50404.925781], [82.065804, 9605.327148], [83.086082, 13484.120117], [85.065353, 5873.624512], [91.054802, 21747.386719], [92.547981, 14485.169922], [92.554382, 29702.777344], [93.070282, 53346.667969], [95.086067, 58340.601562], [97.076447, 155226.734375], [99.044296, 9131.810547], [101.059929, 12442.416992], [101.481644, 5534.655273], [105.070198, 70272.453125], [107.08577, 86902.835938], [108.718803, 5646.427734], [109.076309, 1520538.875], [109.101173, 44480.210938], [109.615593, 5042.970215], [115.794899, 5296.042969], [117.069946, 22067.240234], [119.085747, 113472.867188], [121.101532, 43872.691406], [123.08049, 13851.217773], [123.117126, 12837.46875], [126.08371, 16611.777344], [126.102638, 2213621.0], [127.074577, 7129.981934], [129.069977, 12361.412109], [129.092087, 9366.450195], [130.078018, 9530.65625], [131.085587, 55183.835938], [133.101059, 88966.453125], [135.080307, 7752.40625], [135.116867, 35392.308594], [137.096207, 5766.458496], [143.085449, 39947.484375], [145.101013, 147815.734375], [147.116745, 114908.335938], [149.095993, 7046.790527], [149.132568, 13030.861328], [155.085175, 6815.109375], [157.100998, 69526.765625], [159.116806, 109335.757812], [160.123489, 6442.126953], [161.132477, 45266.820312], [163.111938, 7466.686035], [169.100571, 37108.96875], [171.11644, 72051.898438], [173.132706, 50986.539062], [175.112122, 7284.245117], [175.148453, 14701.579102], [181.09996, 5557.45459], [183.116623, 47294.363281], [185.132431, 72897.46875], [186.140289, 7187.814453], [187.111252, 8085.914062], [187.147781, 38297.34375], [193.122696, 6893.14502], [195.117752, 5276.562012], [196.125198, 9866.204102], [197.132629, 23165.591797], [199.147964, 87419.117188], [201.163712, 26965.748047], [203.141785, 6904.573242], [207.138153, 8673.619141], [209.133575, 25799.634766], [211.147919, 41804.226562], [213.163574, 69139.234375], [215.161438, 5877.779297], [215.179871, 15836.853516], [223.147873, 5950.28125], [223.582001, 6005.351562], [225.164001, 23203.582031], [227.143188, 25866.179688], [227.178406, 46606.992188], [229.159256, 9399.363281], [237.164673, 9528.842773], [239.179016, 105035.25], [241.158768, 8620.513672], [241.194565, 16082.320312], [243.171829, 5862.900391], [245.153473, 24417.486328], [247.168274, 32876.449219], [253.19487, 8400.331055], [254.202637, 55811.617188], [255.211777, 11703.013672], [259.169922, 18743.982422], [261.18512, 18027.734375], [273.185425, 16604.835938], [287.200073, 7071.957031], [319.242767, 13685.385742], [337.253143, 14253.614258], [355.262817, 142830.53125], [355.304382, 10517.923828], [403.347046, 6290.049805], [403.617737, 6694.322266], [480.35791, 11301.666992], [498.367523, 22258.636719], [516.21814, 24906.349609], [516.37915, 3944711.0], [517.382568, 21469.828125]], "ms2_explained_intensity": 0.6059}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.380000", "EXACTMASS": "515.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C30H49N3O4/c1-18(5-8-27(36)37)22-6-7-23-28-24(15-26(35)30(22,23)3)29(2)11-9-21(13-19(29)14-25(28)34)33(4)12-10-20-16-31-17-32-20/h16-19,21-26,28,34-35H,5-15H2,1-4H3,(H,31,32)(H,36,37)/t18-,19+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341996", "EXTRACTSCAN": "329", "SCANS": "329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "329", "FORMULA": "C30H49N3O4", "INCHIAUX": "QZGFKMURGGRQPH-SMXHYROPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-014i-1700090000-00def67c53e70beef152"}, "peaks": [[57.372311, 16439.666016], [57.375359, 122498.726562], [61.335709, 5069.818848], [66.148888, 5977.229492], [67.054787, 5937.652832], [68.050201, 15015.091797], [70.112007, 5651.15918], [75.849617, 5348.697266], [79.054878, 8045.3125], [81.070457, 14698.262695], [91.054741, 12836.782227], [92.552254, 29340.794922], [93.07032, 20843.095703], [95.085968, 28543.011719], [97.076523, 157539.65625], [99.043983, 7046.702148], [105.070183, 29592.615234], [107.085869, 35842.59375], [109.068466, 12209.726562], [109.076332, 599426.5], [109.101753, 20281.300781], [119.085854, 34433.554688], [121.10157, 20518.796875], [124.087196, 10273.720703], [125.530724, 6552.253418], [126.102676, 789714.0625], [129.09256, 9612.657227], [131.085709, 21195.003906], [133.101212, 24643.417969], [135.116959, 7414.399902], [143.085526, 15561.373047], [145.101044, 55980.453125], [147.116684, 29902.033203], [157.101273, 26584.804688], [159.116638, 43553.785156], [161.132507, 18558.429688], [163.112686, 7333.86084], [169.101639, 14145.69043], [171.11676, 30714.488281], [173.132324, 21264.859375], [173.148529, 6921.038574], [175.148361, 7381.502441], [183.116867, 16636.564453], [185.132004, 30882.523438], [197.132538, 13857.509766], [199.14798, 30651.214844], [209.132645, 17209.722656], [211.147324, 13757.81543], [213.164001, 20368.041016], [227.143936, 8556.46875], [227.178665, 13391.601562], [239.178253, 48700.128906], [245.153503, 6205.121582], [254.202744, 10533.933594], [328.61319, 7355.919922], [355.263611, 25446.216797], [384.289368, 10748.69043], [480.359192, 32236.660156], [498.368683, 123066.8125], [516.379211, 2304988.25], [533.490906, 11008.394531]], "ms2_explained_intensity": 0.4979}, {"metadata": {"COMPOUND_NAME": "methylhistidine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "560.370000", "EXACTMASS": "559.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C31H49N3O6/c1-17(5-8-27(37)38)21-6-7-22-28-23(14-26(36)31(21,22)3)30(2)10-9-19(11-18(30)12-25(28)35)33-24(29(39)40)13-20-15-32-16-34(20)4/h15-19,21-26,28,33,35-36H,5-14H2,1-4H3,(H,37,38)(H,39,40)/t17-,18+,19?,21-,22+,23+,24+,25-,26+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341997", "EXTRACTSCAN": "330", "SCANS": "330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "330", "FORMULA": "C31H49N3O6", "INCHIAUX": "QGZINTDRECGWAG-BSJFEKDKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-5700190000-2e091309ef9354418dde"}, "peaks": [[57.159409, 2190.721191], [59.401569, 2479.428955], [62.260052, 2242.445557], [62.262859, 6261.09668], [63.35146, 2735.182861], [63.659431, 2297.750244], [66.786087, 2455.886719], [74.780403, 2533.304199], [77.138992, 2508.083984], [79.068604, 2709.569092], [83.060799, 7486.510254], [92.553932, 10689.417969], [96.068672, 11357.477539], [97.076424, 33158.554688], [108.614693, 3071.887695], [108.985298, 2792.062988], [109.076241, 29922.355469], [110.071213, 3404.598145], [124.086899, 36468.941406], [126.102837, 19569.740234], [145.101212, 3914.878174], [153.065704, 17252.871094], [159.115997, 2922.676758], [170.092194, 13520.973633], [287.338928, 3638.108154], [355.263519, 9373.326172], [472.360077, 3122.772705], [480.357574, 19661.234375], [498.367981, 7902.047852], [516.378052, 4392.474121], [524.347656, 9793.963867], [542.356995, 18099.796875], [560.368896, 127351.632812]], "ms2_explained_intensity": 0.5882}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.329000", "EXACTMASS": "481.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C27H47NO4S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(28-11-12-33-4)13-17(26)14-22(25)29/h16-23,25,28-30H,5-15H2,1-4H3,(H,31,32)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341998", "EXTRACTSCAN": "331", "SCANS": "331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "331", "FORMULA": "C27H47NO4S", "INCHIAUX": "GEQWXGSVRCWIFL-WDXHVMELSA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-003r-6410900000-07ee27f05a073d22ca34"}, "peaks": [[51.59082, 24849.123047], [53.589378, 55858.226562], [53.59211, 373756.65625], [55.05513, 30240.783203], [56.36718, 14163.367188], [60.00351, 23922.421875], [64.878906, 17845.298828], [67.054932, 54463.707031], [75.026978, 4353146.0], [78.522011, 15413.43457], [79.054848, 41188.144531], [81.070412, 138593.640625], [83.086143, 39302.902344], [85.065407, 18562.324219], [91.054962, 63188.273438], [92.053368, 498784.75], [92.059082, 39752.699219], [92.548561, 42830.355469], [92.55481, 57348.363281], [93.070343, 107150.929688], [95.085907, 133585.453125], [99.629982, 16260.99707], [101.015427, 18593.601562], [101.060226, 36507.785156], [105.070122, 205878.609375], [107.085732, 208314.03125], [109.101547, 84095.609375], [117.070107, 29193.511719], [119.085732, 198221.5625], [119.568008, 18469.136719], [120.580406, 36038.964844], [121.101044, 92254.484375], [127.075081, 19799.705078], [129.069946, 30443.433594], [131.085403, 169990.671875], [133.101379, 172008.046875], [135.116409, 87741.859375], [143.085632, 90098.179688], [144.094208, 18125.384766], [145.100952, 331192.5], [147.116669, 214534.765625], [149.132523, 45105.558594], [157.101028, 152864.671875], [159.116638, 293450.84375], [161.132202, 108750.554688], [163.111282, 19411.978516], [169.101089, 43533.253906], [170.108566, 23325.130859], [171.116806, 172412.640625], [173.132812, 120870.539062], [175.147964, 35252.214844], [181.12233, 23507.849609], [183.117279, 78594.515625], [185.131943, 193241.25], [185.146378, 24160.355469], [186.139328, 20535.582031], [187.14801, 55565.5625], [192.404968, 22722.048828], [195.117752, 22213.859375], [195.13826, 25724.556641], [197.132904, 81653.507812], [199.147903, 276566.15625], [201.164307, 57323.363281], [209.132416, 63435.34375], [211.148529, 98082.351562], [213.163513, 197747.359375], [215.180267, 27594.546875], [219.138779, 24676.945312], [223.147385, 21304.714844], [225.16304, 47080.042969], [227.142899, 77220.851562], [227.178452, 117789.570312], [229.158707, 31515.822266], [237.162918, 33453.109375], [239.179001, 303138.90625], [239.717163, 20962.453125], [241.194962, 35612.242188], [245.153107, 119253.976562], [247.170059, 42300.550781], [254.202042, 159914.546875], [255.172928, 21617.871094], [255.21022, 39523.757812], [259.169037, 45781.667969], [261.18457, 26282.808594], [273.183929, 36883.003906], [287.200623, 24431.056641], [313.214325, 25483.058594], [319.241089, 63558.207031], [337.25238, 48870.210938], [355.262451, 689337.25], [372.290741, 34427.679688], [429.309113, 101090.101562], [446.307709, 174346.484375], [458.252106, 19217.615234], [464.318878, 405187.9375], [482.186157, 43273.421875], [482.329224, 7503472.0]], "ms2_explained_intensity": 0.5704}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.329000", "EXACTMASS": "481.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C27H47NO4S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(28-11-12-33-4)13-17(26)14-22(25)29/h16-23,25,28-30H,5-15H2,1-4H3,(H,31,32)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016341999", "EXTRACTSCAN": "332", "SCANS": "332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "332", "FORMULA": "C27H47NO4S", "INCHIAUX": "GEQWXGSVRCWIFL-WDXHVMELSA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-0560-6943500000-93f4626f653176c0d780"}, "peaks": [[51.595039, 4150.979492], [53.59206, 27195.679688], [53.59618, 13446.302734], [55.055099, 5984.628418], [56.050251, 3874.143555], [67.054962, 7625.546387], [69.070663, 3702.063965], [70.069794, 2718.974365], [72.03138, 2558.378662], [73.076637, 14235.057617], [75.026993, 263460.46875], [78.430473, 2834.667725], [79.054771, 12202.084961], [81.07061, 21858.755859], [83.086029, 7741.98877], [85.065063, 5270.765137], [91.054764, 14889.110352], [91.087097, 116480.734375], [92.053383, 76859.304688], [92.084412, 4723.194824], [92.090347, 14454.852539], [92.549278, 13718.549805], [92.555511, 5600.275391], [93.070389, 30554.830078], [95.08596, 32469.771484], [99.044456, 6477.860352], [101.060097, 12084.74707], [102.918907, 2877.669189], [105.070129, 38524.125], [107.0858, 39655.882812], [109.064873, 3138.259277], [109.101387, 20247.154297], [117.06987, 11997.545898], [117.802589, 2862.671631], [119.085663, 49323.273438], [121.101227, 27640.064453], [123.080681, 4882.505371], [127.075249, 4130.157227], [129.069916, 5723.729004], [131.08577, 32593.527344], [132.088669, 3375.14624], [133.101257, 40211.34375], [134.104965, 3680.755127], [135.116608, 21106.152344], [137.096344, 2941.537354], [141.069229, 3493.643555], [143.085236, 24043.910156], [143.478027, 2911.736328], [144.092667, 5543.404785], [145.101166, 81623.203125], [146.105026, 4159.403809], [147.080582, 3594.066895], [147.116669, 57138.828125], [148.119995, 3292.015381], [149.132416, 9345.473633], [155.084427, 4549.248047], [157.100815, 38761.046875], [159.116653, 69591.96875], [160.121796, 3545.432129], [161.132156, 27151.662109], [163.147812, 3590.05957], [169.101105, 12761.136719], [170.705658, 3158.229492], [171.116455, 30374.0625], [172.121567, 3121.838379], [173.132492, 29638.330078], [175.111908, 6026.932617], [175.147614, 9150.585938], [177.127533, 3367.010498], [181.104706, 3370.84668], [181.122513, 9932.548828], [183.116714, 19956.238281], [185.132446, 40871.734375], [187.148239, 21215.154297], [189.163834, 4159.072266], [191.10614, 3268.183105], [193.121902, 5540.328125], [195.116959, 5513.131348], [195.137802, 6550.958008], [196.124008, 3508.549072], [197.132187, 19021.929688], [199.147827, 61966.921875], [200.152252, 3296.024902], [201.164108, 12212.844727], [207.138062, 5502.839844], [209.132263, 24279.013672], [210.139648, 4538.429688], [211.147827, 20730.427734], [212.151978, 6365.376465], [213.1633, 50075.171875], [214.16687, 4604.483398], [215.179443, 11965.551758], [223.148529, 4529.915527], [225.163422, 18017.478516], [227.143723, 22301.265625], [227.178757, 35751.914062], [235.147812, 5156.098633], [237.163086, 9373.233398], [239.179062, 44974.554688], [240.181885, 5448.776855], [241.158249, 4359.305176], [241.194595, 8473.558594], [245.153244, 37822.808594], [246.158966, 3765.506104], [247.169022, 25136.580078], [254.201889, 25250.429688], [255.209686, 12228.107422], [259.168243, 20666.445312], [261.183441, 15214.248047], [273.18457, 11766.192383], [281.192841, 3643.507568], [295.207977, 3594.694824], [295.243622, 3879.664795], [299.199738, 4126.268555], [309.258148, 3467.308594], [318.230408, 4402.474609], [319.242249, 17114.533203], [337.251953, 20781.710938], [354.249725, 4894.013672], [355.262604, 281645.9375], [356.265106, 23093.064453], [371.276245, 9907.819336], [376.128967, 3707.634033], [378.562775, 3640.835205], [444.262634, 3311.882568], [446.347015, 44533.074219], [464.356506, 56881.214844], [477.68689, 4212.643555], [482.329254, 373646.9375], [482.374023, 102844.914062]], "ms2_explained_intensity": 0.6869}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.393000", "EXACTMASS": "520.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C30H52N2O5/c1-18(7-10-27(36)37)22-8-9-23-28-24(17-26(35)30(22,23)4)29(3)12-11-21(15-20(29)16-25(28)34)32-14-6-5-13-31-19(2)33/h18,20-26,28,32,34-35H,5-17H2,1-4H3,(H,31,33)(H,36,37)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016342000", "EXTRACTSCAN": "333", "SCANS": "333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "333", "FORMULA": "C30H52N2O5", "INCHIAUX": "NHUJMZMYWGFIOP-MWCFDVAWSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-00di-2710290000-69afeb499e13a5472e8f"}, "peaks": [[56.078529, 2125.271973], [57.932388, 5376.949219], [64.740883, 2276.716309], [66.986511, 2369.871338], [67.37532, 2381.865723], [67.433769, 2239.294189], [72.081444, 4921.561035], [91.055023, 3401.705811], [92.550423, 13498.125977], [95.085907, 5371.658203], [96.164749, 2446.971436], [107.085922, 5464.135742], [114.091591, 47926.464844], [119.085587, 4232.501465], [131.11795, 38579.96875], [135.117035, 3247.486328], [142.804031, 2672.913086], [143.085571, 3458.515381], [145.101318, 7466.570312], [147.116699, 5776.041016], [150.126022, 2830.391113], [152.45639, 3100.418701], [157.100967, 5093.325195], [159.116669, 7699.745605], [171.117355, 4759.460449], [173.132462, 3055.900635], [191.124329, 2645.164795], [199.149048, 5136.506836], [211.149429, 4164.400879], [213.732849, 3003.481445], [223.378433, 2771.756592], [227.143509, 3974.628174], [227.178787, 3881.248779], [229.588348, 3249.717773], [241.585709, 3012.758545], [265.267792, 2922.491699], [273.185699, 3562.791504], [296.476227, 2864.407227], [355.262634, 11863.550781], [419.105927, 3094.020508], [465.367798, 3412.219971], [468.318787, 5153.904785], [485.373749, 28668.751953], [503.383759, 26115.833984], [521.394226, 145308.5625], [521.47467, 3724.370605]], "ms2_explained_intensity": 0.542}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.395000", "EXACTMASS": "520.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C30H52N2O5/c1-18(7-10-27(36)37)22-8-9-23-28-24(17-26(35)30(22,23)4)29(3)12-11-21(15-20(29)16-25(28)34)32-14-6-5-13-31-19(2)33/h18,20-26,28,32,34-35H,5-17H2,1-4H3,(H,31,33)(H,36,37)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016342001", "EXTRACTSCAN": "334", "SCANS": "334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "334", "FORMULA": "C30H52N2O5", "INCHIAUX": "NHUJMZMYWGFIOP-MWCFDVAWSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-00di-1910060000-d8fb83abe08719cec597"}, "peaks": [[55.055, 9145.536133], [57.305531, 3727.117188], [57.92942, 9304.863281], [57.93261, 87163.484375], [57.980831, 4346.998047], [67.054893, 8518.09082], [69.070778, 5779.34375], [69.877296, 4142.836914], [72.044907, 21977.533203], [72.077751, 7480.586426], [72.081482, 71860.492188], [79.054863, 11633.389648], [81.070427, 22608.921875], [83.04985, 6439.993164], [83.086052, 8578.791992], [91.05481, 11343.06543], [92.548889, 15182.123047], [92.555122, 10296.251953], [93.070312, 27659.648438], [95.08577, 36805.152344], [101.060089, 10174.87793], [105.070297, 44408.710938], [105.595032, 4007.127197], [107.0858, 43293.265625], [109.064842, 7436.605957], [109.101479, 21398.986328], [114.091568, 606380.5625], [117.070343, 8793.874023], [119.085777, 64071.863281], [121.101357, 22045.183594], [123.080872, 9744.763672], [128.385056, 4573.061035], [129.07045, 8532.524414], [131.085678, 45506.363281], [131.117844, 670013.875], [133.101013, 41475.492188], [135.116608, 22197.878906], [143.085632, 25361.369141], [145.100967, 87448.984375], [147.116653, 61810.863281], [149.096161, 5516.37793], [149.132736, 14784.132812], [155.085602, 5535.951172], [156.094254, 5427.418457], [157.100906, 41702.328125], [159.116608, 78842.117188], [161.132248, 29949.158203], [167.107666, 6588.837891], [168.496643, 4448.054199], [169.101456, 16584.646484], [171.115997, 31022.257812], [173.132187, 34724.320312], [175.111969, 5249.70459], [175.147705, 8889.974609], [183.116577, 27637.357422], [185.132263, 48102.21875], [187.111801, 5559.004883], [187.147995, 23128.419922], [189.164673, 5189.700684], [193.122421, 7248.46582], [195.11763, 6337.769531], [197.132889, 13014.241211], [199.147827, 60634.648438], [201.162827, 21127.091797], [207.138733, 6655.532715], [209.132416, 15073.043945], [211.148056, 35823.164062], [213.16304, 55016.3125], [215.17897, 13775.49707], [223.148499, 10761.779297], [225.164398, 12048.84668], [227.143234, 23568.554688], [227.179489, 33983.625], [229.159393, 7105.374512], [237.162186, 6075.893555], [239.178299, 55062.621094], [241.158417, 5724.434082], [241.195633, 8816.280273], [245.154816, 23570.128906], [247.169479, 23363.402344], [254.202286, 25964.296875], [255.2099, 12556.228516], [259.168945, 13230.3125], [261.185211, 14895.316406], [273.185425, 14496.34082], [287.200714, 4995.826172], [319.243042, 7850.950195], [337.253662, 10778.071289], [355.262634, 176893.203125], [398.445221, 4803.775879], [468.163971, 4692.114258], [485.373413, 66068.125], [503.384399, 80610.554688], [521.394348, 1680482.0], [521.558289, 11431.069336], [522.399231, 7476.577637]], "ms2_explained_intensity": 0.6378}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "543.379000", "EXACTMASS": "520.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C30H52N2O5/c1-18(7-10-27(36)37)22-8-9-23-28-24(17-26(35)30(22,23)4)29(3)12-11-21(15-20(29)16-25(28)34)32-14-6-5-13-31-19(2)33/h18,20-26,28,32,34-35H,5-17H2,1-4H3,(H,31,33)(H,36,37)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016342002", "EXTRACTSCAN": "335", "SCANS": "335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "335", "FORMULA": "C30H52N2O5", "INCHIAUX": "NHUJMZMYWGFIOP-MWCFDVAWSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N]", "SPLASH": "splash10-00di-0900000000-4beaaa57b007f38a7ccd"}, "peaks": [[50.422409, 2098.181885], [63.693138, 2612.853027], [92.549149, 10905.914062], [92.55545, 6624.330078], [104.08387, 3124.584961], [121.052101, 5027.01709], [121.064911, 226918.734375], [136.075592, 20621.886719], [154.647842, 2540.44873], [180.751343, 2742.875732], [190.138718, 3191.371338], [248.980133, 3317.60083], [417.765228, 3202.857666], [543.379272, 25601.294922]], "ms2_explained_intensity": 0.8131}, {"metadata": {"COMPOUND_NAME": "proanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.353000", "EXACTMASS": "465.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C27H47NO5/c1-16(5-8-24(32)33)19-6-7-20-25-21(15-23(31)27(19,20)3)26(2)10-9-18(28-11-4-12-29)13-17(26)14-22(25)30/h16-23,25,28-31H,4-15H2,1-3H3,(H,32,33)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016342003", "EXTRACTSCAN": "336", "SCANS": "336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "336", "FORMULA": "C27H47NO5", "INCHIAUX": "RGJPYNGWUBIDHV-WDXHVMELSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014i-3732900000-f363778f6a09191fa12b"}, "peaks": [[51.065842, 5809.465332], [51.814152, 9500.158203], [51.816792, 115459.75], [54.401051, 6611.736816], [55.054939, 15438.447266], [58.066002, 56117.980469], [67.054817, 23783.353516], [69.070572, 9979.976562], [76.076393, 412670.21875], [79.054764, 17596.771484], [81.070358, 48689.585938], [82.725327, 7385.179199], [83.086121, 9821.026367], [85.065353, 11987.166992], [90.249977, 7077.186035], [91.054779, 30110.933594], [92.552834, 40662.96875], [93.070297, 61278.082031], [95.086021, 68011.992188], [101.059914, 29747.978516], [101.59597, 7321.171875], [105.070168, 80720.03125], [107.085716, 82770.835938], [109.101517, 46774.171875], [117.07016, 14686.02832], [119.085747, 95046.179688], [121.101334, 38304.347656], [123.1175, 10718.585938], [129.069672, 15119.426758], [131.085403, 78504.023438], [133.101257, 97013.140625], [135.081024, 10811.556641], [135.117004, 38643.476562], [143.085144, 41912.011719], [145.101059, 158417.1875], [147.116714, 112609.0], [149.096329, 7965.796387], [149.132858, 21260.152344], [157.101303, 71028.304688], [159.116653, 133360.546875], [161.132507, 63023.742188], [163.112518, 9774.131836], [169.10054, 39776.851562], [171.116592, 57774.761719], [173.132401, 58259.160156], [175.14801, 14865.981445], [181.123001, 10616.500977], [183.116577, 43924.308594], [185.132172, 82286.78125], [187.111008, 9534.086914], [187.148285, 36773.898438], [193.122375, 22000.115234], [195.115936, 10438.925781], [196.124512, 11763.578125], [197.132462, 19997.111328], [199.148254, 122747.046875], [201.163605, 28380.917969], [205.121735, 11000.884766], [207.138443, 15456.489258], [209.13179, 31126.998047], [209.151245, 7800.255859], [211.147949, 43498.285156], [213.163406, 117321.015625], [215.180161, 13510.517578], [221.15358, 8225.379883], [223.149017, 12066.09375], [225.16362, 27084.007812], [227.143784, 37691.734375], [227.178787, 71438.179688], [229.158234, 18916.511719], [237.162872, 14225.173828], [239.179596, 100074.9375], [241.158447, 12728.771484], [241.193741, 20115.414062], [245.153671, 47486.632812], [247.169006, 46068.953125], [253.194366, 11410.443359], [254.201721, 63770.09375], [255.174316, 8655.499023], [255.211014, 22909.396484], [259.168854, 38872.082031], [261.185181, 36931.058594], [273.185333, 36146.964844], [319.242035, 29954.421875], [337.252655, 28733.052734], [355.262726, 438708.53125], [356.266174, 29774.998047], [425.327118, 8782.21582], [430.33139, 9195.557617], [466.352234, 2229436.5]], "ms2_explained_intensity": 0.5403}, {"metadata": {"COMPOUND_NAME": "proanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.353000", "EXACTMASS": "465.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C27H47NO5/c1-16(5-8-24(32)33)19-6-7-20-25-21(15-23(31)27(19,20)3)26(2)10-9-18(28-11-4-12-29)13-17(26)14-22(25)30/h16-23,25,28-31H,4-15H2,1-3H3,(H,32,33)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:2257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016342004", "EXTRACTSCAN": "337", "SCANS": "337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "337", "FORMULA": "C27H47NO5", "INCHIAUX": "RGJPYNGWUBIDHV-WDXHVMELSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0002-1957200000-8088ab681e913042ebbc"}, "peaks": [[54.903358, 2952.435791], [57.686779, 2299.350098], [59.02515, 2122.936523], [67.135399, 2667.255859], [69.070518, 3518.722656], [72.204483, 2622.589844], [81.070374, 8652.487305], [85.817818, 2646.029785], [91.054459, 5121.407227], [92.550827, 13067.441406], [93.070328, 8100.457031], [95.049553, 2497.686279], [95.085953, 11297.825195], [97.107033, 2700.216553], [101.060112, 3013.775635], [105.070396, 16121.109375], [107.085533, 16402.646484], [108.989487, 2401.085449], [109.101463, 10223.871094], [110.268341, 2404.285889], [119.085564, 24993.162109], [121.101334, 19665.40625], [123.080727, 4589.193359], [123.116447, 5098.555664], [131.085358, 12301.37793], [133.101196, 12928.967773], [135.116592, 9913.493164], [143.085358, 9949.012695], [145.101013, 31655.214844], [147.116623, 19936.259766], [147.330276, 2544.132812], [149.132401, 4198.209961], [149.824203, 2656.547363], [157.10112, 19161.744141], [159.116806, 23038.320312], [161.13208, 7919.95166], [169.101013, 10662.862305], [171.116104, 14261.773438], [173.132324, 11259.807617], [175.147568, 4550.103516], [181.101105, 3583.296875], [181.120789, 3141.743408], [183.11734, 16450.119141], [185.132599, 14912.25293], [187.147858, 6605.666016], [195.115051, 3344.521729], [196.124802, 5759.257324], [197.132141, 11680.991211], [199.147736, 17961.083984], [201.163223, 6244.565918], [209.132202, 11007.318359], [210.139648, 4332.812988], [211.147354, 15994.186523], [213.163345, 9473.449219], [213.717316, 2724.86377], [223.147308, 3830.051758], [225.162643, 3860.293701], [227.142639, 10199.827148], [227.179169, 3586.730713], [229.157288, 3997.307129], [237.162186, 4985.484375], [239.178406, 7805.734375], [241.158127, 3680.832764], [243.137344, 4487.907715], [245.152985, 17714.732422], [247.168839, 9773.056641], [249.186676, 3423.508545], [251.177307, 3517.443604], [253.194687, 5944.694336], [255.209091, 3044.291748], [257.152496, 3157.21167], [259.168976, 9974.813477], [261.184845, 6730.907227], [265.191895, 3645.93457], [267.210236, 4638.027832], [271.168854, 10608.4375], [273.184357, 8319.766602], [279.210083, 4044.490479], [281.224091, 2977.470459], [285.18454, 8098.246582], [287.198517, 7140.29248], [294.233124, 3274.354004], [299.200378, 15498.301758], [301.215118, 5005.646973], [311.200897, 8420.947266], [313.215576, 4275.175781], [333.25705, 3969.239014], [353.247162, 15793.173828], [355.261749, 9939.944336], [359.270172, 5811.206543], [369.278625, 47088.707031], [377.28183, 16442.03125], [385.273712, 6810.748047], [395.239777, 4139.555176], [395.293854, 187968.984375], [410.431061, 2742.512451], [413.304199, 115437.46875], [486.166626, 3087.823486]], "ms2_explained_intensity": 0.9487}, {"metadata": {"COMPOUND_NAME": "Putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "479.384000", "EXACTMASS": "478.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H50N2O4/c1-17(6-9-25(33)34)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30-13-5-4-12-29)14-18(27)15-23(26)31/h17-24,26,30-32H,4-16,29H2,1-3H3,(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016342005", "EXTRACTSCAN": "338", "SCANS": "338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "338", "FORMULA": "C28H50N2O4", "INCHIAUX": "MKNBFBXVTVWAPD-OKRUAAELSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-004i-3211900000-0cb1f33b296979516a3d"}, "peaks": [[51.370811, 3435.640625], [51.372929, 10358.615234], [53.26479, 26551.380859], [54.5261, 2236.632324], [56.497631, 2481.131348], [60.34306, 2096.716797], [61.20063, 2254.348389], [62.24963, 2355.294678], [72.077377, 5834.087402], [72.081512, 215269.53125], [72.084793, 3641.229492], [72.085632, 5920.399414], [79.054802, 3415.240723], [81.070419, 9325.955078], [89.10788, 8169.155273], [92.54969, 11813.020508], [93.070389, 9855.703125], [95.086113, 8702.758789], [96.089493, 2848.636963], [99.781387, 2614.561523], [101.060463, 4656.084961], [105.070183, 11164.573242], [107.085938, 12274.977539], [109.101433, 5233.803223], [119.085777, 17128.066406], [121.101227, 6615.708984], [131.085785, 7759.39209], [133.101273, 12889.37207], [135.116699, 7363.896484], [143.085602, 7813.330078], [145.100967, 23377.171875], [147.117004, 15414.955078], [149.132202, 4218.204102], [157.101059, 9208.257812], [159.116592, 18844.53125], [161.132507, 10125.608398], [163.112503, 3114.321289], [169.101578, 5577.226562], [171.116577, 8624.592773], [173.132675, 10758.208008], [183.116608, 5403.205078], [185.132874, 13437.714844], [187.14801, 7027.799316], [191.104828, 3166.865479], [197.132523, 6404.47998], [199.147629, 15704.132812], [201.162247, 5010.808105], [209.13298, 5613.515625], [211.148361, 8556.467773], [213.163818, 17112.017578], [227.143188, 7372.645508], [227.180176, 8690.211914], [239.178925, 15400.314453], [241.194107, 3063.074463], [245.15387, 9446.834961], [247.171143, 6051.696777], [248.365967, 3049.994385], [254.202164, 5375.312988], [273.182922, 4213.408203], [319.241119, 3462.663574], [337.251251, 5185.492188], [338.220825, 3371.797363], [355.262665, 105545.257812], [366.213409, 3608.816162], [372.289124, 6853.107422], [408.309174, 26077.927734], [422.378784, 3417.737793], [444.348724, 4351.888184], [462.357391, 214649.640625], [479.26593, 29830.955078], [479.384186, 525131.375], [479.52655, 3760.420166]], "ms2_explained_intensity": 0.4632}, {"metadata": {"COMPOUND_NAME": "Putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "479.385000", "EXACTMASS": "478.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", "INCHI": "InChI=1S/C28H50N2O4/c1-17(6-9-25(33)34)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30-13-5-4-12-29)14-18(27)15-23(26)31/h17-24,26,30-32H,4-16,29H2,1-3H3,(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016342006", "EXTRACTSCAN": "339", "SCANS": "339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "339", "FORMULA": "C28H50N2O4", "INCHIAUX": "MKNBFBXVTVWAPD-OKRUAAELSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-004i-4521900000-36415f583b0fbef652bd"}, "peaks": [[51.372742, 5037.00293], [53.262001, 6870.77002], [53.26474, 37084.582031], [56.00705, 2818.143799], [67.054932, 4724.366211], [72.081512, 280085.5625], [72.08503, 3853.505127], [73.566467, 2617.602051], [79.05484, 9458.580078], [81.070503, 14280.076172], [83.086166, 5301.561035], [85.065437, 7057.157715], [89.107819, 34236.519531], [91.054817, 6356.462402], [92.548668, 5712.769531], [92.554581, 7809.466797], [93.070183, 14828.889648], [95.086067, 18991.960938], [101.060127, 6400.40918], [105.069977, 23883.064453], [107.085869, 26310.080078], [109.065277, 3159.09082], [109.10154, 10522.541016], [117.070053, 5761.180664], [119.085762, 34092.933594], [121.101257, 13337.135742], [122.419647, 2800.359131], [123.080688, 4760.327148], [123.117073, 3489.009033], [131.085388, 18255.982422], [133.101334, 21814.40625], [135.116592, 10885.023438], [143.085403, 11257.052734], [145.100922, 44597.753906], [147.116684, 30687.917969], [149.132767, 4621.723145], [155.084656, 3081.243164], [157.100998, 25444.794922], [159.116791, 45571.601562], [161.13205, 15481.75], [169.101074, 9195.792969], [171.116241, 18337.589844], [173.132294, 16254.626953], [175.147705, 5065.447266], [179.936417, 3335.717041], [183.116714, 15612.251953], [185.13237, 25898.441406], [187.147644, 9709.807617], [189.162689, 3675.737793], [193.121613, 4019.134521], [197.132278, 9729.570312], [199.147903, 43620.753906], [201.16391, 8399.830078], [207.138275, 4665.472656], [209.132233, 13129.415039], [211.14801, 16182.917969], [213.163376, 27417.779297], [215.179733, 3799.576416], [221.154053, 4913.738281], [225.16362, 6775.053223], [227.143356, 14129.326172], [227.178864, 17831.212891], [229.159271, 2794.944824], [239.179352, 32963.164062], [241.195572, 5614.993652], [245.153946, 15847.24707], [247.169205, 8139.560059], [253.197296, 3617.795166], [254.20401, 14172.12207], [254.225662, 3615.589111], [255.210617, 6596.594238], [259.168549, 12713.549805], [261.185333, 8912.504883], [273.184967, 8785.833008], [291.301941, 4192.015137], [319.241364, 11143.907227], [337.25296, 8662.788086], [355.218506, 4760.650879], [355.262695, 147084.375], [373.275238, 4121.5], [462.357452, 91086.554688], [474.847351, 3541.462402], [479.38382, 749907.0]], "ms2_explained_intensity": 0.4917}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.335000", "EXACTMASS": "551.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H49NO6S/c1-5-12-38-16-23(28(36)37)31-19-10-11-29(3)18(13-19)14-24(32)27-21-8-7-20(17(2)6-9-26(34)35)30(21,4)25(33)15-22(27)29/h5,17-25,27,31-33H,1,6-16H2,2-4H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016342007", "EXTRACTSCAN": "340", "SCANS": "340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "340", "FORMULA": "C30H49NO6S", "INCHIAUX": "IFWMEPWFOMLZFI-ZKUUJMADSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][#Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][C][Ring1][=N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-1911020000-25fd902673abb2a8d173"}, "peaks": [[51.91423, 2289.868164], [56.200691, 2512.799316], [60.614738, 2762.21582], [73.011414, 17133.160156], [77.115967, 2397.240723], [77.156258, 2462.951904], [81.070518, 4155.287598], [92.550781, 14778.036133], [93.069977, 4392.663086], [95.08577, 5063.044922], [105.070297, 7112.788574], [119.085487, 9237.101562], [128.820618, 3278.23584], [129.13855, 3840.59668], [131.08519, 7643.774414], [133.100906, 7342.191895], [143.085953, 6638.5625], [145.031677, 107163.007812], [145.10112, 12249.767578], [147.116623, 8022.911621], [157.100677, 6271.64502], [159.116928, 11783.819336], [160.533813, 3022.564453], [161.131851, 7437.748047], [162.057922, 59722.148438], [169.101212, 3611.419434], [171.116531, 6319.218262], [183.116653, 6571.604004], [185.132568, 5278.327148], [199.148148, 11037.057617], [213.164352, 9792.114258], [227.143311, 3325.762451], [227.179581, 4385.262695], [239.178894, 5867.041504], [245.153809, 4661.519043], [254.202469, 4980.862305], [355.262146, 40869.746094], [377.396729, 3208.554688], [408.310883, 4920.166016], [434.740021, 3164.213135], [516.311401, 8789.459961], [534.32196, 14015.811523], [552.335388, 48426.757812]], "ms2_explained_intensity": 0.7849}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.353000", "EXACTMASS": "521.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C", "INCHI": "InChI=1S/C28H47N3O6/c1-15(5-8-24(35)29-14-25(36)37)19-6-7-20-26-21(13-23(28(19,20)4)31-30-16(2)32)27(3)10-9-18(33)11-17(27)12-22(26)34/h15,17-23,26,31,33-34H,5-14H2,1-4H3,(H,29,35)(H,30,32)(H,36,37)/t15-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357429", "EXTRACTSCAN": "341", "SCANS": "1", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1", "FORMULA": "C28H47N3O6", "INCHIAUX": "MXVCLKHAABTOEF-VHSKEKAISA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C]", "SPLASH": "splash10-000i-3852900000-9314cf0cef1aa0a5a433"}, "peaks": [[54.0345, 2920.562988], [54.036751, 11124.996094], [54.43922, 2296.230713], [63.746132, 2449.992676], [63.87524, 2519.160156], [67.054878, 5077.73584], [69.070541, 3413.938965], [75.055946, 21473.230469], [76.040123, 15889.0], [76.04377, 3864.074707], [81.070343, 7591.703613], [92.552116, 18796.710938], [93.036179, 2775.04248], [93.069992, 7342.786133], [95.08567, 10401.353516], [105.069962, 11456.703125], [107.085587, 11915.438477], [109.101547, 7004.114746], [119.085548, 15343.22168], [121.101181, 10537.323242], [123.116203, 3368.040527], [131.085419, 5942.911133], [133.100662, 11844.118164], [135.11644, 6335.85498], [143.08519, 8646.005859], [145.100967, 16168.368164], [147.116364, 11749.483398], [155.084778, 6564.081543], [157.100891, 18478.839844], [158.081177, 18993.197266], [159.116959, 17579.251953], [161.132004, 6802.080566], [169.100464, 10578.225586], [171.116409, 17206.070312], [173.132767, 6691.166992], [175.147751, 6124.681152], [181.100357, 4201.964844], [183.116364, 12129.943359], [185.132355, 14676.12793], [187.148026, 6690.764648], [196.124603, 3389.45752], [197.1315, 8246.860352], [199.147537, 22982.890625], [201.163406, 6347.293945], [207.114777, 3668.894531], [209.131836, 31562.353516], [211.147858, 14916.583984], [213.162857, 19945.183594], [215.180008, 3281.105469], [223.147949, 7243.82373], [225.163544, 10939.483398], [227.142456, 18575.726562], [227.178375, 9044.933594], [229.156891, 5509.908203], [237.163452, 4491.849609], [239.180298, 4969.728027], [241.158173, 5268.183105], [241.194733, 6609.584961], [243.172501, 5212.122559], [249.162888, 3330.650635], [255.173508, 4419.395996], [263.17926, 4782.321777], [277.192841, 3687.821045], [293.227203, 4685.533203], [295.20459, 11170.816406], [295.238373, 3187.10376], [309.254456, 4017.568604], [319.241455, 27810.748047], [337.251801, 47300.953125], [393.288208, 4696.595215], [411.301392, 26466.574219], [412.283844, 41382.335938], [414.292236, 7975.990723], [424.301971, 13829.640625], [430.29361, 4977.971191], [446.349121, 3195.047852], [486.331635, 204013.90625], [504.34436, 4488.336426], [522.351929, 4757.479492], [526.622253, 3316.330322]], "ms2_explained_intensity": 0.93}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.353000", "EXACTMASS": "521.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C", "INCHI": "InChI=1S/C28H47N3O6/c1-15(5-8-24(35)29-14-25(36)37)19-6-7-20-26-21(13-23(28(19,20)4)31-30-16(2)32)27(3)10-9-18(33)11-17(27)12-22(26)34/h15,17-23,26,31,33-34H,5-14H2,1-4H3,(H,29,35)(H,30,32)(H,36,37)/t15-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357430", "EXTRACTSCAN": "342", "SCANS": "2", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "2", "FORMULA": "C28H47N3O6", "INCHIAUX": "MXVCLKHAABTOEF-VHSKEKAISA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C]", "SPLASH": "splash10-03dr-2953400000-e9f3a4254e218219344d"}, "peaks": [[52.144772, 13441.353516], [53.678181, 9439.001953], [54.034389, 12967.75293], [54.036709, 40080.300781], [55.054932, 28357.025391], [57.69669, 10722.455078], [58.107849, 11460.850586], [67.05481, 45874.40625], [68.358818, 9882.561523], [69.070389, 26124.169922], [75.055893, 231942.640625], [75.538857, 11565.254883], [76.035507, 14580.962891], [76.039917, 358664.75], [79.054939, 69998.75], [81.070503, 110989.570312], [83.085876, 23828.240234], [85.065071, 48172.667969], [91.054787, 82597.890625], [92.549301, 69473.695312], [93.070358, 130373.632812], [95.085907, 169384.359375], [105.070183, 209339.515625], [107.085831, 203243.65625], [109.101402, 150470.21875], [111.080177, 14620.632812], [112.07563, 47685.050781], [114.055069, 13476.766602], [117.069893, 61765.394531], [119.085564, 234916.015625], [121.101151, 141732.828125], [123.080238, 39570.804688], [123.117188, 28469.513672], [125.096092, 37479.558594], [128.061523, 13239.625], [129.069839, 52426.535156], [131.085526, 181144.796875], [133.060379, 72335.351562], [133.10112, 205982.046875], [135.080399, 18808.814453], [135.116501, 75667.671875], [137.095856, 27639.414062], [138.091293, 23486.378906], [142.077148, 31375.228516], [143.085419, 194375.953125], [145.100998, 294632.09375], [147.116592, 203029.6875], [149.095901, 39279.253906], [149.132263, 57505.648438], [151.110992, 22080.492188], [153.126816, 12179.803711], [155.085403, 91856.828125], [156.093399, 23877.785156], [157.100952, 289207.65625], [158.080887, 437857.21875], [158.094147, 20229.269531], [159.116684, 329987.625], [161.131943, 107235.726562], [163.111496, 49799.382812], [167.085236, 21745.525391], [169.100845, 164554.21875], [171.116394, 206938.5625], [172.096603, 34795.167969], [173.096237, 21514.851562], [173.132294, 127215.34375], [175.111389, 42781.441406], [175.147446, 62763.058594], [177.127335, 45623.328125], [177.163177, 17317.113281], [179.086044, 13486.657227], [181.100754, 59591.472656], [182.108368, 13931.992188], [183.11673, 187436.09375], [184.097031, 30332.533203], [184.123398, 15507.899414], [185.095383, 26989.871094], [185.132294, 207739.859375], [186.112213, 18221.744141], [187.11174, 103588.09375], [187.147675, 97512.539062], [189.126984, 34905.5], [189.163559, 30565.671875], [194.108704, 22888.181641], [195.11676, 56727.222656], [196.124771, 25644.107422], [197.132034, 122662.695312], [198.110931, 28742.744141], [198.140015, 13353.34375], [199.133957, 10316.432617], [199.147873, 405321.40625], [201.126846, 22582.888672], [201.163666, 113059.054688], [203.14325, 23728.246094], [209.132141, 428264.3125], [209.147232, 11549.30957], [210.11171, 18760.394531], [210.139191, 18396.869141], [211.14801, 224347.5], [212.127518, 17656.724609], [212.158859, 12678.984375], [213.127487, 34396.832031], [213.163193, 387971.90625], [215.143112, 23090.511719], [215.179047, 51404.960938], [217.158142, 23539.958984], [221.13205, 12536.338867], [223.147293, 134805.0625], [224.127289, 28031.865234], [225.163162, 201724.234375], [227.142853, 241478.921875], [227.178253, 222253.734375], [229.158203, 108265.820312], [229.194443, 12412.546875], [231.173874, 19793.001953], [235.148178, 30340.121094], [237.163498, 88457.3125], [238.143417, 18590.693359], [239.178986, 100136.851562], [239.677979, 13989.829102], [241.158524, 73633.5], [241.194092, 131455.625], [243.173538, 107128.742188], [249.163589, 52282.15625], [250.141678, 16502.324219], [251.178543, 29756.794922], [252.157333, 14756.165039], [253.156509, 15441.500977], [253.19516, 44508.558594], [254.203613, 18320.365234], [255.173248, 52420.148438], [263.179199, 78068.132812], [264.159302, 27870.019531], [265.193665, 29419.263672], [267.175659, 15780.892578], [267.210419, 28043.697266], [277.194366, 29270.970703], [279.21048, 35806.300781], [281.190033, 31994.144531], [281.223938, 12684.160156], [290.17276, 13750.335938], [292.188385, 15116.581055], [293.225037, 96908.921875], [295.205139, 73880.6875], [295.241394, 78422.71875], [304.188904, 30009.775391], [309.220428, 38085.03125], [309.257141, 86755.460938], [318.206543, 45724.421875], [319.212036, 9400.376953], [319.241302, 635067.8125], [323.851227, 13658.379883], [337.209381, 22102.785156], [337.25174, 1287380.625], [352.263153, 23766.507812], [355.262695, 35237.144531], [358.23761, 20409.832031], [366.279541, 18882.972656], [369.288116, 17999.152344], [394.274109, 134071.40625], [411.299225, 70010.6875], [412.283936, 2005027.25], [427.297546, 32439.101562], [430.294342, 157103.5625], [469.304962, 172074.6875], [486.259918, 28011.056641], [486.331879, 782009.5625], [487.314484, 40936.125], [504.34436, 30492.404297], [522.352295, 65214.59375]], "ms2_explained_intensity": 0.98}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "544.336000", "EXACTMASS": "521.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C", "INCHI": "InChI=1S/C28H47N3O6/c1-15(5-8-24(35)29-14-25(36)37)19-6-7-20-26-21(13-23(28(19,20)4)31-30-16(2)32)27(3)10-9-18(33)11-17(27)12-22(26)34/h15,17-23,26,31,33-34H,5-14H2,1-4H3,(H,29,35)(H,30,32)(H,36,37)/t15-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357431", "EXTRACTSCAN": "343", "SCANS": "3", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "3", "FORMULA": "C28H47N3O6", "INCHIAUX": "MXVCLKHAABTOEF-VHSKEKAISA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C]", "SPLASH": "splash10-002f-2000190000-1ce38ab67459186c4afb"}, "peaks": [[50.026199, 2360.460938], [70.380318, 2704.936035], [70.977173, 2277.595215], [92.548424, 6524.237305], [92.554466, 7062.117676], [96.993607, 2284.102539], [125.178139, 2739.209229], [164.123627, 2937.956543], [371.570709, 3055.929932], [451.287903, 3155.775391], [464.39975, 3308.549072], [469.300232, 5275.834961], [526.324158, 46469.144531], [544.334167, 39754.269531]], "ms2_explained_intensity": 0.4226}, {"metadata": {"COMPOUND_NAME": "Aminophenol_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.357000", "EXACTMASS": "556.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(Nc3ccc(O)cc3)[C@]12C", "INCHI": "InChI=1S/C32H48N2O6/c1-18(4-11-28(38)33-17-29(39)40)23-9-10-24-30-25(31(2)13-12-22(36)14-19(31)15-26(30)37)16-27(32(23,24)3)34-20-5-7-21(35)8-6-20/h5-8,18-19,22-27,30,34-37H,4,9-17H2,1-3H3,(H,33,38)(H,39,40)/t18-,19+,22-,23-,24+,25+,26-,27?,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357432", "EXTRACTSCAN": "344", "SCANS": "4", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "4", "FORMULA": "C32H48N2O6", "INCHIAUX": "ZSDHDMYUXCXVPW-PGXSZRNCSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-08fr-1941110000-60c9751f488794cd2cf8"}, "peaks": [[53.511879, 5153.139648], [55.055069, 35690.496094], [59.163769, 5649.116699], [61.925079, 12258.379883], [61.928558, 84051.234375], [65.039223, 11970.286133], [67.054893, 44294.566406], [69.07048, 28681.84375], [73.362267, 7968.60498], [76.035378, 11986.020508], [76.039886, 374722.46875], [76.043312, 6663.729492], [77.039658, 6697.247559], [79.054657, 56535.917969], [81.070374, 143141.125], [83.049767, 15171.020508], [83.08593, 27140.544922], [85.0653, 59892.960938], [91.054611, 91700.429688], [92.049873, 59005.734375], [92.550697, 40643.339844], [93.070251, 164576.546875], [95.049721, 10052.935547], [95.085869, 177392.84375], [97.065002, 14177.458984], [97.101357, 11927.470703], [105.070084, 238538.90625], [107.079933, 6087.899902], [107.085663, 241392.109375], [109.064919, 23432.09375], [109.101334, 136997.578125], [110.060204, 1543019.125], [111.044479, 18119.003906], [111.080643, 19052.488281], [112.075813, 38775.867188], [114.055107, 21113.951172], [117.069931, 56894.515625], [119.085571, 258020.25], [119.09417, 9499.793945], [121.064789, 11678.554688], [121.101158, 141639.328125], [123.080307, 66559.3125], [123.116707, 60419.117188], [125.096077, 26858.460938], [128.062119, 17913.152344], [129.069626, 56776.050781], [131.085342, 218533.3125], [133.100998, 262439.25], [135.080338, 24487.677734], [135.116638, 101256.945312], [137.095917, 38913.109375], [137.131454, 8897.850586], [138.091034, 25001.431641], [139.111649, 9889.868164], [141.069565, 18579.683594], [142.077637, 22587.208984], [143.085342, 220922.640625], [144.093109, 18508.136719], [145.089218, 8106.542969], [145.100876, 328528.875], [147.080154, 13286.00293], [147.116501, 196914.96875], [149.095825, 61370.472656], [149.132111, 47558.269531], [151.111908, 26836.175781], [152.106873, 27865.664062], [155.085052, 101595.460938], [156.064926, 23044.322266], [156.093292, 28486.304688], [157.087677, 10846.537109], [157.100937, 368129.71875], [157.11441, 9424.547852], [158.070786, 7411.564941], [158.080841, 417876.46875], [158.108337, 14389.529297], [159.080597, 12414.19043], [159.102829, 12577.049805], [159.116501, 395367.0625], [159.130112, 11244.723633], [161.095871, 13886.401367], [161.132111, 160917.640625], [161.14476, 12930.240234], [163.111267, 51606.660156], [163.147644, 15548.830078], [163.371613, 7802.399902], [165.127411, 10477.90332], [166.12233, 9945.232422], [167.085419, 21854.011719], [168.092911, 10619.423828], [169.100769, 171963.8125], [170.109039, 20345.796875], [171.116379, 275843.875], [172.096725, 22560.539062], [172.124588, 9589.071289], [173.095917, 22959.732422], [173.132065, 132578.53125], [175.111389, 71175.484375], [175.147766, 64184.136719], [177.126663, 50771.679688], [177.139923, 6729.344727], [179.085083, 21429.609375], [181.1008, 67015.117188], [182.108643, 16435.330078], [183.103958, 5136.427246], [183.116531, 238922.40625], [184.096512, 23309.205078], [184.123703, 11429.359375], [185.096054, 54875.195312], [185.13208, 269479.875], [186.111801, 8615.242188], [187.111511, 94131.742188], [187.147568, 95241.25], [189.126633, 56211.449219], [189.162781, 34205.613281], [191.143097, 21938.552734], [193.1008, 18092.123047], [194.108719, 35460.816406], [195.116531, 74156.421875], [196.124634, 41993.503906], [197.13205, 145352.859375], [198.11203, 42605.414062], [198.139603, 13148.392578], [199.110886, 14806.329102], [199.132477, 8094.342773], [199.147659, 445583.75], [199.166397, 16067.756836], [200.129517, 7462.15918], [201.125473, 15408.727539], [201.163437, 102711.46875], [203.142212, 37858.257812], [203.180298, 8357.303711], [207.116852, 19496.416016], [208.123917, 15533.416016], [209.132019, 627023.9375], [209.152435, 16349.826172], [210.111984, 18049.724609], [210.140091, 11071.24707], [211.147583, 241243.75], [212.127472, 30784.783203], [213.127274, 33935.859375], [213.163208, 443719.09375], [215.142929, 29946.132812], [215.179138, 50474.894531], [217.158203, 19436.435547], [221.132751, 29304.484375], [222.140274, 12773.688477], [223.147644, 173515.953125], [224.127808, 25572.671875], [225.128769, 9096.418945], [225.16333, 193622.59375], [227.123703, 6239.158691], [227.142685, 429907.875], [227.178116, 242047.0], [227.848129, 7523.312988], [229.158249, 113505.53125], [231.173843, 26659.152344], [235.14769, 35459.769531], [237.162903, 115412.921875], [238.143585, 11912.592773], [239.178833, 141641.765625], [241.157761, 77140.125], [241.194534, 148655.65625], [243.173737, 90957.585938], [245.188828, 14366.418945], [249.162827, 46832.460938], [250.143661, 17169.033203], [251.178665, 44107.113281], [252.158737, 18585.023438], [252.185883, 9963.573242], [253.159454, 11110.413086], [253.194504, 51600.863281], [254.202805, 10157.335938], [255.174438, 51559.261719], [255.209854, 11832.935547], [257.188843, 8136.017578], [263.178406, 85445.976562], [264.158875, 10521.730469], [265.194458, 28924.613281], [267.173615, 19211.300781], [267.20813, 15698.273438], [269.189178, 14790.560547], [277.193451, 55071.238281], [278.173859, 8293.335938], [279.210358, 27548.498047], [281.18927, 41615.113281], [281.22171, 13592.359375], [283.203735, 14443.776367], [290.173492, 8775.517578], [291.210846, 23674.951172], [292.19278, 7017.604492], [293.225159, 96822.25], [295.205292, 81757.71875], [295.241486, 115911.90625], [301.961395, 6845.099609], [302.174866, 14124.017578], [304.188568, 32126.035156], [309.221527, 19890.677734], [309.257324, 58812.011719], [313.20929, 9801.24707], [316.188629, 9934.68457], [318.204865, 32960.851562], [319.241272, 645203.8125], [337.251587, 1089519.75], [341.966736, 6884.196289], [355.262512, 25842.736328], [358.237549, 9436.738281], [366.279907, 10836.776367], [370.23645, 18394.066406], [394.272858, 24758.824219], [412.283722, 1273713.125], [430.294617, 93850.03125], [521.341675, 8855.607422], [539.346558, 108847.171875], [557.357178, 1551680.0]], "ms2_explained_intensity": 0.9079}, {"metadata": {"COMPOUND_NAME": "Aminophenol_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.358000", "EXACTMASS": "556.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(Nc3ccc(O)cc3)[C@]12C", "INCHI": "InChI=1S/C32H48N2O6/c1-18(4-11-28(38)33-17-29(39)40)23-9-10-24-30-25(31(2)13-12-22(36)14-19(31)15-26(30)37)16-27(32(23,24)3)34-20-5-7-21(35)8-6-20/h5-8,18-19,22-27,30,34-37H,4,9-17H2,1-3H3,(H,33,38)(H,39,40)/t18-,19+,22-,23-,24+,25+,26-,27?,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357433", "EXTRACTSCAN": "345", "SCANS": "5", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "5", "FORMULA": "C32H48N2O6", "INCHIAUX": "ZSDHDMYUXCXVPW-PGXSZRNCSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0bti-2931130000-b5a1aeee9c409e3f222a"}, "peaks": [[53.911301, 2629.5979], [54.239498, 2245.800049], [54.505291, 2623.615723], [55.054909, 3535.116943], [57.395519, 2340.112305], [59.926949, 4465.736816], [61.554569, 2626.710938], [61.92815, 6480.407227], [64.189972, 2667.334229], [66.339241, 2855.445312], [67.05468, 6554.945312], [69.07029, 3552.071533], [73.158012, 3172.756836], [76.039909, 27220.068359], [79.054611, 3542.079102], [81.070168, 8115.754395], [85.064949, 5204.692871], [85.210373, 2720.316162], [91.054573, 6648.13916], [92.549889, 17819.03125], [93.069832, 10537.220703], [95.085403, 13481.448242], [100.330399, 3228.363281], [105.069946, 16309.750977], [107.085907, 17419.982422], [109.075996, 5317.698242], [109.101044, 8133.919434], [110.060303, 41409.296875], [112.075493, 3076.70459], [117.069733, 3933.096924], [119.085716, 16042.185547], [121.100929, 11347.712891], [122.059998, 29086.414062], [123.07991, 3653.950684], [126.10244, 8176.098145], [131.085281, 14085.133789], [133.100601, 13327.095703], [135.11615, 13730.536133], [135.630219, 3370.033203], [136.075241, 22321.177734], [137.096634, 3376.921143], [138.090698, 4555.427734], [141.070679, 3081.177002], [143.085114, 12427.027344], [145.1008, 23920.011719], [147.116776, 19408.277344], [148.075317, 20343.855469], [149.095764, 4821.652832], [149.132202, 5500.06543], [152.107101, 3862.389893], [155.084915, 3894.448975], [157.100983, 25543.421875], [158.080811, 28262.326172], [159.116608, 21604.902344], [161.131744, 13860.074219], [162.090958, 3754.227783], [162.185837, 2812.544678], [163.110352, 9153.147461], [167.084808, 3488.168213], [169.10025, 7900.594238], [171.11528, 20176.582031], [173.131668, 13230.811523], [175.110657, 7468.768555], [175.14682, 7043.570312], [177.126572, 10398.291016], [179.40918, 3474.789062], [181.100418, 4110.589355], [183.116608, 14441.316406], [185.13208, 17655.939453], [187.110458, 3905.474365], [187.147751, 15203.40332], [189.126389, 7505.661133], [195.116165, 4288.177734], [197.131302, 10857.112305], [199.147629, 29152.947266], [201.162613, 8487.431641], [208.122635, 3602.72876], [209.131973, 30986.712891], [211.146957, 13059.008789], [213.163147, 24458.324219], [215.141434, 4215.918945], [215.178131, 5860.822266], [223.146927, 8944.457031], [225.162354, 10641.713867], [227.143127, 21078.306641], [227.178345, 12080.695312], [229.157227, 7913.0], [237.162384, 5645.722168], [239.179276, 8447.303711], [241.15744, 5690.529297], [241.193771, 7110.558594], [243.172836, 5550.696289], [251.177277, 5655.842773], [253.194931, 5543.865723], [264.15744, 3501.523193], [267.173431, 3586.207764], [281.188812, 3238.661621], [286.544861, 3168.738037], [293.22464, 6199.408203], [294.051239, 3410.541992], [295.240814, 5702.251465], [309.256531, 3510.388916], [319.24173, 34423.328125], [337.214661, 4156.337891], [337.251923, 61732.265625], [389.246033, 3461.865234], [412.2836, 66291.085938], [430.291168, 4729.17627], [433.904053, 3543.058105], [453.453308, 3384.716553], [521.336853, 36990.9375], [539.346436, 68571.929688], [557.354187, 153197.84375]], "ms2_explained_intensity": 0.8322}, {"metadata": {"COMPOUND_NAME": "Aminophenol_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.357000", "EXACTMASS": "556.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(Nc3ccc(O)cc3)[C@]12C", "INCHI": "InChI=1S/C32H48N2O6/c1-18(4-11-28(38)33-17-29(39)40)23-9-10-24-30-25(31(2)13-12-22(36)14-19(31)15-26(30)37)16-27(32(23,24)3)34-20-5-7-21(35)8-6-20/h5-8,18-19,22-27,30,34-37H,4,9-17H2,1-3H3,(H,33,38)(H,39,40)/t18-,19+,22-,23-,24+,25+,26-,27?,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357434", "EXTRACTSCAN": "346", "SCANS": "6", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "6", "FORMULA": "C32H48N2O6", "INCHIAUX": "ZSDHDMYUXCXVPW-PGXSZRNCSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03g0-2943310000-0ef224c36ef07e696d76"}, "peaks": [[53.554329, 2445.901611], [63.316269, 2498.133057], [67.055061, 3172.0979], [76.03978, 12793.916016], [78.595871, 2444.343994], [79.054733, 3365.140625], [81.070107, 6635.561523], [83.08606, 2763.659668], [85.065147, 6023.764648], [85.63118, 2636.552979], [90.055481, 30586.972656], [91.054718, 5216.909668], [92.553322, 16402.097656], [93.069946, 10419.850586], [95.085876, 14063.723633], [98.060181, 12543.151367], [105.070396, 15527.391602], [107.085793, 19631.425781], [109.101044, 8638.504883], [110.060242, 28066.384766], [113.484154, 2846.932861], [117.070023, 3798.946289], [119.085403, 13365.249023], [121.10112, 12172.738281], [122.059967, 4909.411133], [123.080566, 3608.312744], [124.07579, 5833.547852], [125.095757, 3654.80957], [129.06955, 3146.370117], [131.085159, 11815.722656], [133.100983, 16164.598633], [135.116196, 7047.074219], [136.075302, 11798.048828], [143.085251, 13500.494141], [145.100967, 17784.660156], [147.116714, 15255.231445], [149.132111, 4802.493652], [150.090424, 4945.304199], [155.085007, 4118.176758], [157.100632, 22228.830078], [158.080963, 16842.345703], [159.116486, 24080.5], [160.11972, 3016.519531], [161.131943, 11051.155273], [163.112122, 4215.412598], [163.147781, 3324.626709], [169.100693, 10840.234375], [170.043274, 3247.694336], [171.116302, 17695.658203], [172.096359, 13904.669922], [173.132431, 9803.769531], [175.147705, 5305.946777], [177.128082, 4750.963379], [183.116501, 9142.244141], [185.132309, 15624.012695], [187.111435, 9572.099609], [187.147766, 4478.032715], [190.540909, 2932.095459], [197.13237, 10535.949219], [199.148407, 27569.554688], [201.163193, 10838.682617], [204.100632, 4526.08252], [209.131607, 8196.896484], [211.148315, 15067.960938], [213.163177, 30083.597656], [215.178757, 7453.980957], [223.147995, 8552.993164], [225.162109, 16520.880859], [227.142929, 6508.817383], [227.178818, 13747.256836], [229.157883, 7691.080078], [237.162537, 5325.34375], [239.178406, 9709.056641], [241.157867, 4414.527832], [241.194046, 10909.123047], [243.174164, 10175.024414], [249.163849, 4600.754395], [251.179764, 4465.116211], [253.193649, 7289.650879], [263.17923, 5343.991699], [266.133087, 3459.617676], [275.308533, 3209.956299], [293.226074, 6688.055176], [295.206909, 3110.664062], [295.240997, 4890.018066], [309.255737, 5092.180664], [319.240845, 28686.226562], [321.25473, 5130.237793], [337.252136, 64679.679688], [339.267517, 11153.167969], [340.270264, 3880.237793], [370.236847, 3923.289795], [380.294861, 22336.578125], [398.305573, 14758.867188], [412.283722, 43327.074219], [416.313782, 12023.574219], [426.299957, 82708.46875], [428.313232, 10273.722656], [430.292114, 4763.958496], [444.308472, 10353.902344], [453.415741, 3322.420898], [455.326782, 4090.918457], [456.32785, 6325.491699], [467.796356, 3177.623047], [479.344757, 4461.783691], [503.365021, 4515.79248], [504.343231, 3463.970459], [521.375488, 5741.880371], [522.358154, 4678.520508], [525.332886, 3822.681885], [539.376221, 11485.716797], [557.358887, 22595.121094]], "ms2_explained_intensity": 0.9231}, {"metadata": {"COMPOUND_NAME": "anisidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "571.372000", "EXACTMASS": "570.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2C[C@H]3[C@@H]([C@H](O)C[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]23C)cc1", "INCHI": "InChI=1S/C33H50N2O6/c1-19(5-12-29(38)34-18-30(39)40)24-10-11-25-31-26(32(2)14-13-22(36)15-20(32)16-27(31)37)17-28(33(24,25)3)35-21-6-8-23(41-4)9-7-21/h6-9,19-20,22,24-28,31,35-37H,5,10-18H2,1-4H3,(H,34,38)(H,39,40)/t19-,20+,22-,24-,25+,26+,27-,28?,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357435", "EXTRACTSCAN": "347", "SCANS": "7", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "7", "FORMULA": "C33H50N2O6", "INCHIAUX": "CDOFGHKTGSKJLZ-PRHHQJRZSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C][C][=C][Ring2][Ring2][#Branch1]", "SPLASH": "splash10-01vx-1956100000-a47d3e74e5aec129a894"}, "peaks": [[57.327579, 2287.098633], [59.630741, 2661.819092], [60.862782, 2535.423096], [63.891281, 2628.159912], [65.386749, 2703.615967], [66.513428, 2460.016357], [75.075447, 2536.20874], [75.968117, 2400.512451], [80.267807, 3171.770508], [81.070587, 3391.406982], [83.975906, 3000.834229], [85.224457, 2524.36792], [92.547691, 6942.322266], [92.554047, 14701.245117], [95.085907, 6138.391602], [105.069923, 8931.830078], [106.065208, 13980.692383], [107.08564, 4824.9375], [112.039833, 3342.997314], [112.07534, 6216.398438], [114.055038, 23329.404297], [119.085487, 5245.522461], [121.100967, 4120.094238], [124.067329, 3846.429199], [124.075653, 53401.742188], [131.085434, 5736.552734], [133.101059, 6467.986816], [135.116455, 5023.323242], [143.08522, 5191.068848], [145.101089, 6116.3125], [147.116119, 5797.913574], [155.085663, 4402.98291], [157.100723, 10632.263672], [157.304077, 3112.17627], [158.081909, 2894.886719], [159.116501, 12268.795898], [161.131729, 4272.921875], [169.101196, 8560.378906], [171.116302, 9741.881836], [181.09726, 18552.023438], [183.116531, 8240.291992], [185.131714, 7336.718262], [195.115326, 3762.746094], [197.132172, 7307.586914], [199.147156, 10460.602539], [201.163498, 5499.008789], [209.132294, 18102.742188], [211.147919, 12838.225586], [212.336441, 2975.570801], [213.163513, 7719.080566], [215.143646, 3252.605957], [223.147552, 5697.295898], [225.163071, 8569.760742], [227.141968, 9191.889648], [227.178864, 4252.562988], [229.159256, 4031.071045], [237.162308, 6319.869629], [239.177933, 2948.151855], [251.177048, 4675.634766], [255.173813, 4754.306152], [277.195038, 3839.976807], [281.225159, 3977.437012], [293.225952, 26267.300781], [295.206696, 6574.830566], [295.241547, 16180.003906], [306.419312, 2983.226074], [311.235962, 13244.133789], [319.241577, 37263.511719], [337.251831, 55634.070312], [350.283295, 3040.136719], [355.261322, 3695.912842], [366.27713, 15903.1875], [370.674774, 3675.008789], [394.226074, 4549.859863], [394.273499, 54047.582031], [412.283203, 42053.152344], [440.320526, 3825.893555]], "ms2_explained_intensity": 0.9081}, {"metadata": {"COMPOUND_NAME": "anisidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "571.374000", "EXACTMASS": "570.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2C[C@H]3[C@@H]([C@H](O)C[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]23C)cc1", "INCHI": "InChI=1S/C33H50N2O6/c1-19(5-12-29(38)34-18-30(39)40)24-10-11-25-31-26(32(2)14-13-22(36)15-20(32)16-27(31)37)17-28(33(24,25)3)35-21-6-8-23(41-4)9-7-21/h6-9,19-20,22,24-28,31,35-37H,5,10-18H2,1-4H3,(H,34,38)(H,39,40)/t19-,20+,22-,24-,25+,26+,27-,28?,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357436", "EXTRACTSCAN": "348", "SCANS": "8", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "8", "FORMULA": "C33H50N2O6", "INCHIAUX": "CDOFGHKTGSKJLZ-PRHHQJRZSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C][C][=C][Ring2][Ring2][#Branch1]", "SPLASH": "splash10-03k9-1911210000-f32c6b733db6cf77f524"}, "peaks": [[58.84951, 2230.691895], [74.338257, 2552.001709], [76.039948, 5684.216309], [91.054459, 3555.18042], [92.550522, 13367.308594], [105.069923, 5540.501465], [107.0858, 3978.017822], [109.10112, 3446.82373], [119.085007, 4995.026367], [121.871323, 2775.895996], [122.303284, 3322.944824], [124.075768, 24407.230469], [125.890091, 2753.716553], [129.199188, 3244.229492], [130.412003, 2848.530029], [131.085464, 4835.206543], [133.101334, 3171.515137], [136.074997, 4393.432617], [144.830292, 3109.980957], [145.101212, 4717.04541], [147.116684, 7109.918945], [158.081055, 10659.435547], [159.11615, 9000.62207], [161.132736, 6297.296387], [163.110916, 3406.750244], [173.131668, 3662.567871], [183.115723, 3397.65918], [197.132996, 3047.538818], [199.148209, 11992.541992], [209.13208, 3764.62793], [213.163635, 7671.973145], [225.162216, 4357.935547], [227.141647, 4184.820801], [227.17865, 4836.966797], [319.239258, 4707.345703], [337.251434, 22874.474609], [412.283661, 39214.171875], [535.354797, 7226.850586], [553.363342, 7290.387695], [571.367432, 10363.146484]], "ms2_explained_intensity": 0.8337}, {"metadata": {"COMPOUND_NAME": "anisidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "571.373000", "EXACTMASS": "570.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2C[C@H]3[C@@H]([C@H](O)C[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]23C)cc1", "INCHI": "InChI=1S/C33H50N2O6/c1-19(5-12-29(38)34-18-30(39)40)24-10-11-25-31-26(32(2)14-13-22(36)15-20(32)16-27(31)37)17-28(33(24,25)3)35-21-6-8-23(41-4)9-7-21/h6-9,19-20,22,24-28,31,35-37H,5,10-18H2,1-4H3,(H,34,38)(H,39,40)/t19-,20+,22-,24-,25+,26+,27-,28?,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357437", "EXTRACTSCAN": "349", "SCANS": "9", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "9", "FORMULA": "C33H50N2O6", "INCHIAUX": "CDOFGHKTGSKJLZ-PRHHQJRZSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C][C][=C][Ring2][Ring2][#Branch1]", "SPLASH": "splash10-03ki-1942110000-6c9c0cb9c569fe6dc5cb"}, "peaks": [[55.054901, 4084.229004], [57.693539, 2476.147705], [67.054863, 4415.270508], [69.310738, 3403.666992], [69.605309, 2831.214355], [74.020027, 2603.633057], [76.039879, 27336.474609], [78.725548, 2668.775391], [79.054916, 4691.666504], [81.070198, 12221.921875], [83.086082, 3449.02002], [84.252998, 3351.779297], [85.065178, 7738.301758], [86.91095, 3064.699219], [91.054367, 9195.075195], [92.049858, 4632.663086], [92.546837, 3261.876709], [92.55204, 14832.941406], [93.057541, 4513.455566], [93.070213, 15982.452148], [95.086037, 18128.986328], [97.180428, 2960.830078], [99.439484, 3534.882568], [105.069939, 19633.039062], [107.085678, 20041.158203], [109.052116, 4570.160645], [109.101532, 17736.207031], [111.080208, 3539.380127], [112.075706, 4213.113281], [117.069923, 6169.662109], [119.085854, 25902.304688], [121.101173, 15401.811523], [122.060051, 3874.103027], [123.067528, 3629.569824], [123.080391, 8825.963867], [124.075668, 137225.609375], [124.085037, 5776.474609], [129.069687, 6420.652832], [131.085419, 21229.355469], [133.101059, 19543.849609], [135.079727, 3025.124023], [135.116287, 8959.651367], [136.075333, 10402.661133], [137.096451, 3359.690186], [142.076797, 3572.593994], [143.085495, 29579.039062], [145.100952, 32707.130859], [146.954987, 3568.726562], [147.116638, 25232.640625], [147.903214, 3211.572998], [149.095596, 4652.316406], [149.132095, 4214.282715], [155.084961, 11129.319336], [156.065308, 3467.31665], [157.100998, 37783.078125], [158.080902, 40440.699219], [159.116486, 41329.046875], [161.132233, 19057.810547], [162.091385, 6963.865723], [163.111511, 5329.859375], [167.086136, 3121.501709], [168.093674, 3477.859863], [169.101013, 16928.492188], [171.116364, 28531.400391], [173.132126, 17874.523438], [175.111526, 6065.23291], [175.147491, 9018.787109], [177.126907, 5782.486816], [181.101074, 7167.677734], [183.116226, 31198.546875], [184.095581, 4580.326172], [185.095764, 6982.476074], [185.132233, 30118.439453], [186.112839, 3844.416016], [187.111176, 12965.600586], [187.146881, 15512.805664], [189.127716, 6893.063965], [191.142868, 5890.926758], [194.109192, 5597.772949], [195.116547, 9989.431641], [197.131546, 16940.550781], [198.112427, 3857.478027], [199.14798, 56473.066406], [201.163589, 11811.075195], [203.142395, 5799.028809], [209.132065, 100311.539062], [210.137924, 4102.5], [211.147476, 23903.09375], [212.126511, 4450.555664], [213.163452, 42560.085938], [215.1427, 3926.584961], [215.179153, 7157.63623], [223.147812, 14110.352539], [225.163742, 19078.791016], [227.142807, 62360.613281], [227.178238, 23099.191406], [229.158035, 13418.436523], [237.162872, 12267.171875], [239.179352, 16278.980469], [241.157837, 17745.583984], [241.194595, 14437.113281], [243.173904, 9450.588867], [251.180115, 4091.983643], [253.196075, 5246.385254], [255.173386, 7845.979004], [263.179474, 8793.776367], [277.194458, 8611.487305], [281.188019, 4128.958984], [293.225037, 11229.994141], [295.205231, 6953.675781], [295.241852, 12314.725586], [309.256348, 7545.949219], [318.203979, 5474.756348], [319.205109, 6329.621582], [319.241333, 93645.304688], [337.25174, 150244.8125], [355.261597, 4058.99585], [406.654724, 3494.422363], [412.283813, 186888.53125], [412.327606, 3157.598389], [430.293396, 4755.131836], [535.352661, 24006.390625], [553.364258, 44421.609375], [571.376099, 42388.484375]], "ms2_explained_intensity": 0.9498}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.352000", "EXACTMASS": "584.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O7/c1-18(7-10-27(38)34-17-28(39)40)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-20(15-19(32)16-26(29)37)35-30-21(31(41)42)5-4-6-25(30)36/h4-6,18-20,22-24,26,29,35-37H,7-17H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,26-,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357438", "EXTRACTSCAN": "350", "SCANS": "10", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "10", "FORMULA": "C33H48N2O7", "INCHIAUX": "FFDWNSDUOAVSNI-CJSVHDEOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0f79-1910000000-b1f6920505e1f962458f"}, "peaks": [[52.995289, 16921.837891], [55.05497, 71267.765625], [56.064411, 18700.28125], [57.202309, 16559.3125], [64.97776, 17106.082031], [65.039299, 26332.65625], [65.042969, 28905.726562], [67.054871, 82409.148438], [69.070503, 38719.863281], [70.008949, 16250.373047], [74.728661, 20029.033203], [76.036034, 33105.753906], [76.039963, 407510.8125], [79.054947, 104907.539062], [80.050133, 32211.333984], [81.070442, 257934.8125], [83.085953, 60317.039062], [85.065193, 61746.6875], [85.692596, 20320.542969], [91.054573, 109726.710938], [92.553497, 111884.203125], [93.070351, 251840.609375], [95.08596, 411474.21875], [105.070236, 312946.78125], [107.085747, 424276.90625], [108.044701, 101691.796875], [109.065117, 33111.972656], [109.101517, 219396.109375], [110.060013, 29166.683594], [111.080276, 27439.445312], [112.075729, 24146.599609], [117.069893, 45022.765625], [119.085587, 369683.75], [121.101257, 390027.28125], [123.068176, 30620.089844], [123.080879, 40964.1875], [123.116928, 67982.203125], [124.075653, 47481.964844], [125.095886, 65893.25], [129.069641, 54301.75], [130.065903, 25841.121094], [131.08548, 178324.890625], [133.101151, 460539.625], [134.115952, 23088.640625], [135.116638, 433728.1875], [136.039154, 4032176.0], [136.075424, 840882.125], [136.085983, 37194.878906], [137.059433, 76468.765625], [137.095428, 27146.441406], [138.091141, 62545.121094], [143.085388, 96987.96875], [145.101013, 328421.5], [147.116623, 529208.375], [149.0961, 64194.429688], [149.132339, 413257.90625], [151.111465, 76605.5], [154.049652, 2659600.25], [155.084732, 52094.457031], [156.065262, 82444.023438], [157.101028, 141699.5], [158.080902, 548870.625], [159.116425, 408100.28125], [161.095398, 33838.265625], [161.132278, 555704.0625], [163.111481, 306286.65625], [163.147705, 228361.515625], [165.128891, 25259.927734], [169.100708, 102349.460938], [171.116669, 104527.632812], [172.096146, 42352.636719], [173.132355, 211710.78125], [175.111603, 171508.28125], [175.147964, 556627.875], [177.127167, 330780.03125], [177.162827, 31901.794922], [183.116409, 83282.21875], [185.131638, 168774.859375], [186.112015, 24752.128906], [187.147751, 242674.859375], [189.127106, 183968.953125], [189.163376, 248130.6875], [191.1427, 116456.484375], [197.132614, 86570.71875], [198.112122, 32861.148438], [199.147614, 155680.5625], [201.126709, 25094.763672], [201.163361, 559648.5625], [203.143387, 84192.515625], [203.179245, 97332.515625], [211.147934, 206759.21875], [212.127701, 53456.730469], [213.163437, 167436.578125], [215.178833, 370038.71875], [217.158737, 68380.015625], [217.194122, 28948.363281], [224.12883, 47448.796875], [225.163925, 99731.21875], [226.143677, 67372.84375], [227.179153, 106016.5], [229.158524, 175292.671875], [229.194489, 113522.054688], [231.173279, 44860.871094], [236.128571, 23035.794922], [238.142822, 183024.015625], [239.179123, 156691.453125], [240.159332, 46761.078125], [241.194794, 47658.445312], [243.174713, 65568.992188], [243.209015, 110951.773438], [250.143158, 66441.242188], [252.159317, 173173.0], [253.195251, 46072.410156], [255.210114, 25515.869141], [257.189697, 120541.640625], [264.159851, 91613.46875], [265.195435, 42331.226562], [266.174713, 76930.835938], [271.206909, 32022.341797], [278.175537, 65921.726562], [279.211517, 37187.632812], [280.190674, 39620.363281], [292.191559, 63307.171875], [295.24231, 27825.591797], [297.257141, 50485.957031], [304.189758, 63238.609375], [306.206696, 32877.207031], [311.23645, 27145.814453], [311.271332, 36721.292969], [318.207428, 37255.832031], [320.463593, 20625.210938], [321.257141, 496392.4375], [332.222198, 120850.148438], [339.267609, 895769.0], [342.351227, 21735.703125], [346.171692, 24496.130859], [414.299744, 1828524.875], [417.547363, 23355.066406], [432.311188, 38126.753906], [437.933868, 23516.289062], [458.325287, 25207.730469], [549.371399, 50463.144531], [567.381226, 123340.507812], [585.37677, 531551.0625]], "ms2_explained_intensity": 0.9568}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.352000", "EXACTMASS": "584.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O7/c1-18(7-10-27(38)34-17-28(39)40)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-20(15-19(32)16-26(29)37)35-30-21(31(41)42)5-4-6-25(30)36/h4-6,18-20,22-24,26,29,35-37H,7-17H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,26-,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357439", "EXTRACTSCAN": "351", "SCANS": "11", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "11", "FORMULA": "C33H48N2O7", "INCHIAUX": "FFDWNSDUOAVSNI-CJSVHDEOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-0910020000-fa017148b83b24d93a4d"}, "peaks": [[55.05497, 121935.773438], [59.59655, 86170.539062], [61.159439, 103656.46875], [62.186329, 86357.234375], [63.04163, 183558.203125], [65.043022, 663700.5625], [67.054649, 212020.0625], [70.902344, 94201.90625], [72.009087, 89954.492188], [76.039917, 1065758.0], [79.054588, 316349.625], [81.070503, 737150.875], [83.085983, 117899.953125], [90.394463, 111263.898438], [91.054581, 462058.125], [92.547722, 221800.34375], [92.553978, 511599.5625], [93.070473, 713233.75], [95.049026, 125183.898438], [95.085861, 1066026.25], [105.070183, 865792.375], [107.085678, 1253339.75], [108.044601, 129647.742188], [108.05703, 517172.875], [109.065033, 238348.484375], [109.101227, 579174.1875], [117.070068, 217205.3125], [119.08577, 1031531.5625], [121.052177, 346578.21875], [121.101196, 1028071.0], [123.079407, 109880.9375], [123.116768, 112642.734375], [124.075562, 386749.25], [129.070145, 147872.328125], [131.085602, 525633.0], [133.101044, 1255960.375], [135.11673, 1321005.5], [136.039185, 7887565.0], [136.049744, 236989.265625], [136.075485, 22753502.0], [137.095734, 140070.65625], [143.085388, 298984.78125], [145.10112, 913252.1875], [147.116577, 1591026.75], [149.095627, 136115.171875], [149.132385, 1193785.75], [152.105942, 138182.15625], [154.049622, 5844708.0], [155.084747, 164562.3125], [156.064865, 198409.640625], [157.10083, 460980.53125], [158.081131, 1227687.875], [159.11647, 1154447.375], [161.132248, 1260914.875], [162.091812, 126540.078125], [163.111633, 768323.4375], [163.147812, 438334.46875], [169.100937, 239523.46875], [171.116943, 487494.21875], [173.132111, 965037.4375], [175.11145, 426041.875], [175.147919, 1619772.375], [177.127121, 1231592.25], [183.117279, 251357.40625], [185.132217, 425806.25], [187.147781, 571686.9375], [189.127472, 389564.8125], [189.164093, 428816.4375], [191.142929, 200343.59375], [197.132156, 207694.90625], [199.148285, 424202.78125], [201.163544, 1481032.25], [203.142365, 144997.90625], [203.179459, 244290.203125], [209.132401, 147371.6875], [211.1474, 525571.875], [212.12764, 183093.484375], [213.163452, 440877.34375], [215.178894, 571432.1875], [217.158691, 220257.0], [225.164062, 329886.84375], [226.143372, 143346.890625], [227.179047, 329735.5], [229.158859, 326577.78125], [229.194092, 167534.890625], [231.174088, 226681.390625], [237.163406, 101790.515625], [238.143906, 432806.4375], [239.179245, 382307.125], [240.159302, 105415.109375], [241.194931, 150867.09375], [243.211014, 125718.890625], [245.186554, 105843.773438], [252.159775, 355069.96875], [253.19574, 124136.984375], [255.210999, 127544.882812], [257.190521, 297566.46875], [259.092804, 105367.59375], [264.159027, 349993.75], [265.195709, 130430.109375], [266.17514, 266405.21875], [278.173004, 149686.71875], [292.189026, 116932.25], [297.257172, 150013.375], [304.191437, 167231.765625], [318.202148, 125105.992188], [321.257416, 894977.75], [332.221405, 183114.796875], [333.254761, 245781.703125], [339.2677, 1887694.5], [351.268066, 387929.25], [407.624207, 125386.726562], [414.299469, 4202044.0], [426.299377, 195399.671875], [474.335754, 492139.5], [549.36731, 1684637.875], [567.380859, 3564085.0], [585.389709, 11527049.0], [603.000122, 105381.835938]], "ms2_explained_intensity": 0.8173}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.352000", "EXACTMASS": "584.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O7/c1-18(7-10-27(38)34-17-28(39)40)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-20(15-19(32)16-26(29)37)35-30-21(31(41)42)5-4-6-25(30)36/h4-6,18-20,22-24,26,29,35-37H,7-17H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,26-,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357440", "EXTRACTSCAN": "352", "SCANS": "12", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "12", "FORMULA": "C33H48N2O7", "INCHIAUX": "FFDWNSDUOAVSNI-CJSVHDEOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-014i-1920440000-6cbb3f7543a683440dd2"}, "peaks": [[51.590439, 9629.97168], [54.308868, 2724.903076], [54.700951, 12560.432617], [55.054878, 6386.854492], [55.692501, 2783.262695], [57.925999, 6101.106445], [63.037861, 23105.728516], [65.038933, 5554.162598], [67.054779, 9825.826172], [68.776009, 3455.570801], [69.07045, 4273.597656], [76.040001, 33234.484375], [77.039642, 3326.550049], [79.054611, 9897.334961], [81.070351, 19254.644531], [85.065147, 10498.549805], [91.054482, 13274.861328], [92.553047, 17360.986328], [93.070374, 27580.765625], [94.065582, 4717.49707], [95.085922, 22569.669922], [102.05497, 13137.428711], [105.070061, 46380.234375], [107.085716, 44690.316406], [109.064949, 4110.286621], [109.101463, 16979.041016], [110.060379, 18129.357422], [111.080521, 7913.54248], [112.075592, 7571.467285], [117.069946, 16104.888672], [119.08567, 53551.257812], [121.064407, 5188.181641], [121.100983, 31694.333984], [122.05999, 10141.598633], [123.080399, 10269.103516], [123.11676, 5202.985352], [124.076218, 4312.489258], [125.095947, 6992.830078], [128.062225, 4831.808105], [129.069626, 10164.126953], [130.064667, 6660.80957], [131.07843, 2745.86792], [131.085678, 29515.220703], [133.064331, 5490.836914], [133.101181, 53183.421875], [134.095871, 6603.074219], [135.08046, 9092.191406], [135.116653, 32051.085938], [136.039139, 50432.394531], [136.061569, 12465.402344], [136.075455, 58443.140625], [137.095306, 7367.168457], [138.091187, 5238.923828], [142.077637, 6492.483887], [143.085144, 32110.189453], [144.094666, 3229.312256], [145.064896, 4195.320801], [145.100952, 47728.78125], [147.080078, 10066.451172], [147.11673, 40189.898438], [148.075623, 5879.256348], [149.095779, 5512.692383], [149.132034, 16702.189453], [150.091095, 10802.886719], [152.10701, 3998.638184], [154.040298, 3243.478516], [154.049774, 33556.398438], [155.085556, 20302.449219], [156.06514, 12700.93457], [157.100952, 50126.417969], [158.081223, 28659.726562], [159.080109, 3461.393311], [159.116684, 63504.683594], [160.998016, 3574.686768], [161.095779, 30089.158203], [161.13237, 26763.253906], [162.091095, 13313.206055], [163.111267, 12264.957031], [164.106949, 6995.80127], [167.085022, 4122.920898], [168.065582, 4450.098633], [169.101517, 19377.476562], [171.079865, 7079.493164], [171.116806, 37017.625], [173.095657, 17427.800781], [173.132523, 20642.849609], [174.090942, 3585.03125], [175.111832, 16394.775391], [175.147827, 9607.017578], [177.127136, 46750.738281], [181.100388, 10612.863281], [183.116211, 21946.583984], [185.096283, 17372.183594], [185.131653, 26387.294922], [187.110733, 10962.490234], [187.148346, 10019.802734], [188.106415, 4978.069824], [189.126984, 11401.789062], [189.163406, 3890.943848], [190.120819, 7352.968262], [191.143372, 4115.965332], [195.116653, 11327.787109], [197.132324, 16918.691406], [199.110916, 6537.961426], [199.147491, 20083.681641], [200.106216, 9511.772461], [201.126755, 6278.821777], [201.163422, 13906.738281], [202.123154, 16832.335938], [203.969055, 3909.810059], [204.137146, 3875.395508], [207.116043, 5498.497559], [208.097198, 7781.491211], [209.131714, 17472.689453], [211.14769, 29577.738281], [213.128311, 3647.318359], [213.163422, 22102.556641], [214.122665, 7812.192871], [215.143311, 3424.821289], [215.180359, 4453.38623], [216.137512, 13583.228516], [220.096298, 6651.304199], [221.132126, 5187.15332], [223.147598, 13039.862305], [225.127487, 8021.97168], [225.163361, 12584.248047], [227.142197, 9002.225586], [227.179123, 10016.399414], [228.13855, 4479.901855], [229.157745, 10010.393555], [234.112549, 9199.912109], [237.163757, 8880.598633], [238.141876, 5551.08252], [239.143051, 5773.116211], [239.179001, 7369.439453], [241.157898, 5970.821289], [242.153961, 5384.67627], [243.173401, 8416.498047], [244.639297, 3909.770508], [245.190353, 4241.180176], [246.111771, 12190.959961], [247.289322, 3520.709229], [248.128098, 6280.335938], [249.163177, 4318.908691], [251.178787, 7931.667969], [252.158371, 5702.163086], [253.192474, 8953.620117], [256.167908, 5800.132324], [257.190918, 4119.802734], [260.127228, 14448.488281], [262.14386, 5042.443359], [263.178467, 5773.606934], [264.15509, 3967.756592], [267.175079, 6214.504395], [267.209595, 8123.361328], [270.184601, 13630.977539], [274.145874, 4655.726562], [275.17804, 4768.376465], [277.194214, 5497.387207], [279.172791, 3778.38208], [279.208893, 4383.175781], [283.20578, 6948.781738], [285.220367, 7813.149902], [293.190338, 4266.427734], [300.161682, 4621.595703], [308.200806, 4681.478516], [314.1745, 5379.818359], [319.243073, 9941.017578], [321.256775, 7900.640137], [324.23291, 3829.125732], [337.25119, 5711.260254], [339.267731, 9563.061523], [353.24469, 3730.320312], [354.206573, 5256.551758], [362.24649, 7092.171387], [368.221802, 5888.060059], [399.266846, 6559.632324], [408.251923, 8319.263672], [412.283966, 7766.690918], [414.298492, 21758.0], [416.28717, 3717.079346], [417.276489, 10876.381836], [418.307648, 7871.783691], [428.292297, 23077.382812], [434.304016, 14704.381836], [446.30484, 99327.859375], [448.323669, 4598.941895], [453.525665, 3659.421631], [464.248352, 7599.393066], [464.315552, 201879.703125], [464.377625, 3407.147217], [474.298706, 33027.625], [482.327393, 22852.681641], [492.309723, 225489.171875], [492.362579, 3134.375977], [492.384521, 8003.648926], [493.342682, 5576.372559], [503.328583, 6010.621094], [510.320465, 29054.533203], [521.337036, 108394.226562], [539.346924, 59978.816406], [549.329102, 42575.765625], [567.341797, 444814.6875], [567.412354, 2902.089111], [568.280273, 6518.430664], [585.34668, 91659.640625]], "ms2_explained_intensity": 0.9442}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.352000", "EXACTMASS": "584.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O7/c1-18(7-10-27(38)34-17-28(39)40)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-20(15-19(32)16-26(29)37)35-30-21(31(41)42)5-4-6-25(30)36/h4-6,18-20,22-24,26,29,35-37H,7-17H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,26-,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357441", "EXTRACTSCAN": "353", "SCANS": "13", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "13", "FORMULA": "C33H48N2O7", "INCHIAUX": "FFDWNSDUOAVSNI-CJSVHDEOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-0910000000-414c55db7cd0deca9fb5"}, "peaks": [[55.055092, 76393.765625], [65.039253, 41402.671875], [67.054932, 114717.609375], [69.07061, 78484.671875], [76.039909, 521222.4375], [79.054787, 100813.890625], [80.049942, 38757.003906], [81.070412, 326358.84375], [83.049408, 21023.591797], [83.086121, 77398.71875], [85.065376, 50522.355469], [91.054283, 102891.359375], [92.549789, 100258.320312], [93.070297, 351214.53125], [95.049202, 24179.714844], [95.085892, 447142.5625], [97.064903, 33204.695312], [97.101578, 33677.59375], [105.070084, 362779.34375], [107.085747, 459572.0625], [108.044594, 162710.109375], [109.065147, 30287.222656], [109.101379, 357983.625], [110.059647, 35519.515625], [111.080544, 53816.792969], [112.07579, 49473.488281], [114.055527, 24747.375], [117.070053, 59423.042969], [119.077606, 13237.323242], [119.085548, 482823.3125], [121.064568, 22198.972656], [121.101151, 511841.0], [122.059578, 27242.664062], [123.080849, 43646.886719], [123.11628, 100881.476562], [124.075699, 169010.453125], [125.095917, 66138.242188], [126.055489, 36587.191406], [129.06958, 39627.410156], [130.049133, 25739.099609], [131.085236, 233133.5], [133.06459, 21972.832031], [133.101074, 589336.875], [135.080292, 39867.242188], [135.116699, 505788.15625], [136.039108, 6404871.5], [136.060501, 61726.695312], [136.075104, 304992.40625], [137.059525, 23499.185547], [137.095581, 49592.058594], [138.091141, 103591.164062], [140.069565, 28568.537109], [141.070023, 28726.083984], [143.085281, 157091.8125], [145.100967, 446236.0625], [147.080429, 39484.113281], [147.116547, 805884.9375], [149.095627, 87997.8125], [149.132202, 526079.1875], [151.111343, 80873.171875], [154.049576, 3370194.0], [155.085327, 83950.96875], [156.065338, 131289.875], [157.100845, 170120.234375], [158.080872, 667242.75], [159.116592, 524155.21875], [161.095978, 49498.320312], [161.132126, 782945.125], [163.111511, 349821.1875], [163.147751, 274913.96875], [165.127548, 38280.601562], [166.122452, 24710.847656], [169.100937, 128902.882812], [171.116272, 182448.703125], [172.09639, 58071.332031], [173.095779, 39779.554688], [173.131958, 251309.453125], [175.111633, 286625.53125], [175.147781, 514014.375], [176.106094, 29317.304688], [177.127045, 436754.125], [177.163055, 56621.710938], [183.11647, 137703.328125], [184.097366, 40997.28125], [185.132141, 269372.5], [185.14859, 33351.128906], [186.111328, 32296.617188], [187.111786, 26571.417969], [187.14772, 240592.1875], [189.127258, 273968.96875], [189.163574, 248437.234375], [191.143051, 148047.46875], [195.116272, 58957.847656], [196.124603, 26252.476562], [197.132004, 135026.8125], [198.112411, 56278.996094], [199.148178, 187632.625], [201.126572, 37521.425781], [201.163391, 632979.0625], [203.142883, 128537.914062], [203.178925, 100194.578125], [205.158325, 34560.003906], [209.131882, 52522.738281], [211.147827, 364709.53125], [212.127243, 80995.898438], [213.163483, 179760.40625], [215.143936, 41265.945312], [215.179016, 465925.84375], [217.159424, 109906.109375], [217.193741, 40965.484375], [219.173859, 21738.470703], [223.147537, 32648.310547], [224.127686, 73284.203125], [225.163437, 148054.328125], [226.14328, 55562.445312], [227.14183, 32198.832031], [227.179077, 128602.789062], [229.158157, 237656.6875], [229.19339, 110182.132812], [231.174103, 74798.226562], [238.143387, 234219.109375], [239.178558, 184076.296875], [241.193207, 73377.484375], [243.174393, 122046.867188], [243.210632, 129616.109375], [250.144104, 102089.234375], [251.179092, 33214.363281], [252.158539, 199328.234375], [253.193298, 29413.773438], [257.189301, 228335.96875], [264.158813, 142704.03125], [265.194275, 50323.113281], [266.173798, 61784.398438], [269.188629, 30324.822266], [278.174194, 59739.816406], [279.209961, 25422.248047], [292.192444, 42880.367188], [293.22525, 23578.982422], [295.240753, 37679.253906], [297.220703, 20163.703125], [297.256317, 79846.90625], [304.189758, 121964.03125], [306.204651, 37407.042969], [311.237305, 46631.046875], [311.272278, 47176.65625], [318.205444, 75022.109375], [321.256622, 654243.5625], [321.294891, 29037.169922], [332.223083, 115481.226562], [333.218079, 41151.386719], [339.225769, 39816.464844], [339.267426, 1085442.625], [351.229614, 43982.511719], [357.276978, 41970.664062], [382.237, 34067.304688], [396.287872, 35454.914062], [414.299713, 1472346.875], [419.083496, 26413.398438], [426.260193, 30440.232422], [458.761871, 24941.259766], [549.331543, 39275.617188], [567.342468, 207941.53125], [585.351929, 554237.125]], "ms2_explained_intensity": 0.9708}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.358000", "EXACTMASS": "505.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C28H47N3O5/c1-16(5-8-24(34)29-15-25(35)36)20-6-7-21-26-22(10-12-28(20,21)4)27(3)11-9-19(31-30-17(2)32)13-18(27)14-23(26)33/h16,18-23,26,31,33H,5-15H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t16-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357442", "EXTRACTSCAN": "354", "SCANS": "14", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "14", "FORMULA": "C28H47N3O5", "INCHIAUX": "HQZCSCKVULIPEO-HAIKVCPPSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-000i-3931500000-a87c32f85fd05669281a"}, "peaks": [[54.260658, 2199274.75], [55.055099, 486640.0625], [55.749901, 185578.90625], [57.044788, 205631.890625], [57.601501, 171629.515625], [67.054787, 933129.75], [69.070389, 642764.5625], [70.113518, 200764.078125], [75.05175, 412577.59375], [75.055946, 9490543.0], [75.059967, 207286.421875], [76.039917, 4526908.0], [79.054657, 924381.0], [81.07045, 3248859.25], [83.049553, 287595.75], [83.086052, 541315.3125], [85.065231, 600027.6875], [85.951347, 196469.265625], [91.054558, 1358974.5], [91.585373, 236527.03125], [92.548782, 667642.9375], [92.555122, 521563.96875], [93.070183, 3494333.5], [95.049042, 257475.515625], [95.085876, 3282556.25], [97.101418, 347805.78125], [103.132668, 204753.46875], [105.070053, 3211706.25], [107.085732, 5127619.5], [109.064781, 234401.3125], [109.101303, 2475141.5], [112.07579, 285581.6875], [114.804893, 230395.28125], [117.069908, 630003.375], [119.085564, 4166592.25], [121.101212, 4232074.5], [123.080177, 507478.75], [123.116737, 846119.25], [125.096298, 463136.4375], [129.069061, 233544.46875], [131.085495, 1921400.5], [133.101013, 4978217.5], [135.080078, 304536.21875], [135.116577, 4243422.5], [137.095627, 693300.75], [143.085266, 735583.375], [145.100876, 3894530.25], [147.116562, 5417864.5], [148.29863, 235699.90625], [149.095581, 721426.75], [149.132248, 4448862.5], [151.111221, 533005.5], [155.084961, 358618.21875], [156.065292, 866411.375], [157.101074, 1697265.875], [158.068771, 401945.8125], [158.080978, 5569506.5], [159.116531, 4634262.5], [161.095581, 271193.625], [161.132095, 5511770.0], [163.111374, 2341966.5], [163.14798, 1978142.375], [166.121429, 290015.84375], [169.100601, 708043.9375], [171.11673, 1244895.875], [172.096252, 355372.75], [173.132156, 2139930.25], [175.111984, 1620141.5], [175.14772, 5688939.5], [177.127167, 4881983.5], [183.116501, 849124.75], [184.09639, 522134.8125], [185.132263, 2327710.5], [186.112839, 227886.609375], [187.147797, 1919211.25], [189.126587, 1126719.5], [189.1633, 2485501.75], [191.142731, 1110073.625], [197.132492, 875620.25], [198.11142, 287744.46875], [199.147903, 1814460.25], [201.144577, 442628.71875], [201.163361, 9374954.0], [203.143433, 728511.3125], [203.179306, 617960.875], [205.158127, 470076.96875], [209.133331, 232674.171875], [211.147614, 2266518.0], [212.126862, 1066855.125], [213.163727, 2006646.125], [215.142975, 352384.8125], [215.179077, 4836097.0], [217.158508, 1171083.75], [217.19426, 387893.1875], [224.128159, 318786.3125], [225.164047, 1293082.5], [226.143692, 571193.625], [227.178802, 1480958.875], [229.158478, 1225458.5], [229.193832, 1142135.5], [231.174332, 876611.875], [237.162033, 248915.390625], [238.142868, 1479771.25], [239.178574, 1273093.625], [240.159027, 290180.03125], [241.194778, 754724.9375], [243.174362, 785589.375], [243.210434, 873792.75], [245.188766, 369238.9375], [250.142517, 563652.5], [252.158447, 1472318.625], [254.202789, 257722.09375], [257.189758, 1235307.375], [264.158966, 911240.625], [265.194061, 634541.0], [266.174805, 664844.5], [278.173737, 546428.8125], [279.209473, 478385.78125], [280.189941, 382934.5625], [292.189514, 875016.75], [295.242554, 276992.34375], [297.256683, 832862.125], [304.190338, 667748.9375], [306.205658, 689940.4375], [311.271667, 384048.71875], [318.204712, 392976.875], [321.218933, 164320.125], [321.256683, 6386774.0], [332.220642, 659972.4375], [334.231964, 284783.90625], [339.267395, 9449808.0], [361.032227, 228209.4375], [395.306122, 565187.9375], [396.290771, 530026.375], [413.314636, 4446187.5], [414.299469, 13258888.0], [445.399597, 269505.625], [470.339478, 775711.75], [488.347198, 41376520.0], [506.356598, 483769.375]], "ms2_explained_intensity": 0.9717}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.359000", "EXACTMASS": "505.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C28H47N3O5/c1-16(5-8-24(34)29-15-25(35)36)20-6-7-21-26-22(10-12-28(20,21)4)27(3)11-9-19(31-30-17(2)32)13-18(27)14-23(26)33/h16,18-23,26,31,33H,5-15H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t16-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357443", "EXTRACTSCAN": "355", "SCANS": "15", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "15", "FORMULA": "C28H47N3O5", "INCHIAUX": "HQZCSCKVULIPEO-HAIKVCPPSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-000i-3931300000-a51153cf2e8f70a97a39"}, "peaks": [[53.039421, 37967.148438], [54.2607, 465843.78125], [55.018501, 46424.796875], [55.05497, 184196.6875], [56.261681, 46434.363281], [57.045429, 63280.652344], [57.751808, 36399.914062], [58.02935, 36674.265625], [67.054993, 257742.640625], [68.012383, 33038.652344], [69.070351, 135546.78125], [72.652206, 34528.828125], [75.055946, 2853383.75], [75.059998, 53150.4375], [75.903023, 36946.6875], [76.039932, 1423631.875], [77.213867, 34934.550781], [79.054909, 281041.34375], [81.070427, 1016801.8125], [83.08609, 236520.8125], [85.065208, 165998.765625], [85.627289, 33090.207031], [91.054733, 496977.125], [92.551514, 228188.40625], [93.070297, 1053394.0], [95.04937, 43407.3125], [95.085953, 1142425.125], [95.092072, 59861.382812], [97.065208, 46007.519531], [97.101646, 66239.21875], [105.063011, 56788.585938], [105.070099, 1068513.25], [106.028481, 32012.943359], [107.085739, 1533233.75], [109.065117, 87825.625], [109.101303, 795709.6875], [111.080658, 80343.84375], [112.075607, 125184.484375], [117.069878, 154052.640625], [118.931152, 36406.613281], [119.085564, 1287916.75], [121.101212, 1356941.125], [121.110123, 42288.679688], [123.080383, 112197.257812], [123.116524, 288687.65625], [125.095787, 166110.09375], [129.069763, 72665.640625], [130.049103, 62753.457031], [131.08548, 617859.8125], [132.96312, 39230.480469], [133.101074, 1423695.25], [135.080292, 55301.199219], [135.116608, 1262710.375], [137.095932, 198923.234375], [137.131973, 82547.953125], [138.092453, 38838.390625], [141.069, 56183.394531], [143.085251, 326519.5], [144.093231, 44729.160156], [145.100952, 1119458.0], [147.079178, 39371.199219], [147.106659, 29619.052734], [147.116516, 1745668.5], [149.095886, 171899.71875], [149.132294, 1283498.625], [151.111664, 176249.421875], [155.085266, 190274.953125], [156.065308, 193870.421875], [157.101181, 467315.90625], [158.080887, 1241251.375], [159.116562, 1398536.625], [161.095596, 120029.148438], [161.1185, 58657.957031], [161.132172, 1805710.5], [163.11145, 701645.0625], [163.147812, 574281.0], [165.127304, 85416.320312], [169.101151, 297987.34375], [171.116394, 421736.4375], [172.096207, 60068.167969], [173.13237, 722358.125], [175.111923, 452538.75], [175.147919, 1337636.0], [177.115509, 27894.726562], [177.127075, 1416420.0], [177.142685, 60083.328125], [183.116516, 287894.375], [184.096344, 70035.164062], [185.132263, 673076.8125], [187.147919, 692011.5], [189.126968, 436342.59375], [189.163498, 521019.5], [191.14267, 382989.6875], [195.116409, 49464.875], [197.132278, 320056.09375], [198.112595, 81742.109375], [199.147949, 559590.75], [201.163406, 1956227.875], [203.143188, 245021.375], [203.178986, 211057.40625], [205.158676, 121288.578125], [209.131927, 132908.171875], [211.14772, 569241.875], [212.127625, 176588.03125], [213.163361, 596330.3125], [215.143616, 119503.054688], [215.179153, 1078914.375], [217.158783, 241964.734375], [217.194, 85757.359375], [223.147217, 41346.398438], [224.128784, 115895.976562], [225.163101, 366675.375], [226.144043, 137364.578125], [227.179047, 355560.28125], [229.158539, 337063.09375], [229.194321, 313746.53125], [230.548843, 46624.894531], [231.173889, 186832.65625], [237.163483, 109568.546875], [238.143723, 371741.15625], [239.179062, 458012.875], [240.158722, 135061.84375], [241.19516, 253050.609375], [243.173889, 239048.78125], [243.209671, 252549.640625], [245.189529, 107198.039062], [250.143173, 113530.820312], [251.178741, 145932.6875], [252.159622, 409929.34375], [253.195206, 110302.695312], [254.175827, 44066.246094], [254.202698, 83679.789062], [255.210526, 68720.882812], [257.189941, 319380.625], [264.158813, 245763.171875], [265.194946, 218586.984375], [266.174957, 151650.328125], [274.18042, 44319.457031], [278.174438, 113604.929688], [279.21051, 144868.609375], [280.190643, 48028.371094], [283.205536, 83427.359375], [292.190338, 132092.078125], [293.228149, 50176.871094], [295.24176, 65246.632812], [297.223938, 91651.367188], [297.257019, 210818.09375], [304.190765, 116076.757812], [306.206085, 131409.78125], [311.272675, 110371.117188], [318.205109, 70421.34375], [321.22818, 33414.613281], [321.257019, 1691243.625], [321.295135, 61898.722656], [332.22113, 123153.023438], [334.237274, 80041.421875], [339.231934, 46641.472656], [339.267517, 2266886.25], [368.296509, 53569.304688], [371.304779, 54394.164062], [395.304718, 221878.40625], [396.289459, 145843.015625], [413.315247, 1191938.25], [414.29953, 2901546.5], [429.310089, 47741.019531], [431.32666, 104946.929688], [470.337769, 268525.625], [488.347412, 8720842.0], [506.357208, 922752.1875], [530.275452, 44385.71875]], "ms2_explained_intensity": 0.9591}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "528.339000", "EXACTMASS": "505.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C28H47N3O5/c1-16(5-8-24(34)29-15-25(35)36)20-6-7-21-26-22(10-12-28(20,21)4)27(3)11-9-19(31-30-17(2)32)13-18(27)14-23(26)33/h16,18-23,26,31,33H,5-15H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t16-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357444", "EXTRACTSCAN": "356", "SCANS": "16", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "16", "FORMULA": "C28H47N3O5", "INCHIAUX": "HQZCSCKVULIPEO-HAIKVCPPSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-004i-1300290000-2134c1f5e70c39583879"}, "peaks": [[50.167931, 3917.341309], [50.367401, 17651.519531], [52.30455, 5085.021973], [56.702919, 8676.544922], [58.701111, 12510.201172], [58.7043, 128983.265625], [68.948883, 4734.760742], [79.054703, 7917.317871], [81.070221, 18850.703125], [91.054787, 7443.610352], [92.547867, 15428.211914], [92.55426, 30979.361328], [93.070343, 24644.910156], [94.305847, 5256.758301], [95.085823, 25954.470703], [100.075279, 7861.811035], [100.740334, 6131.850586], [105.07016, 23068.427734], [107.085861, 31742.882812], [108.044518, 7600.898926], [109.064339, 6570.776367], [109.101303, 14113.141602], [110.060333, 10393.865234], [119.085533, 20154.914062], [121.101158, 17632.376953], [123.067619, 9523.602539], [123.116653, 7016.905273], [124.075813, 27180.416016], [131.086395, 6285.196289], [132.081589, 9867.503906], [133.101196, 21613.8125], [135.116684, 22173.091797], [136.039139, 238456.015625], [136.049637, 8438.888672], [136.075424, 239851.28125], [136.085983, 12229.232422], [138.091156, 10114.96875], [143.083847, 6979.340332], [145.100525, 13345.250977], [147.117111, 31909.179688], [149.132431, 13267.105469], [154.049591, 128833.710938], [159.116547, 19805.447266], [161.119843, 5173.218262], [161.132736, 20645.070312], [161.824249, 5406.41748], [163.14679, 5896.70459], [173.131653, 13081.313477], [175.147842, 22681.400391], [187.14856, 9940.804688], [189.1642, 8840.913086], [197.131546, 6784.238281], [201.164307, 12598.130859], [215.179474, 10771.083008], [247.16893, 9466.62793], [266.538727, 5367.294434], [275.200745, 7211.274902], [328.772461, 6435.589844], [357.278625, 41559.808594], [435.297974, 33784.121094], [452.32431, 68016.828125], [453.308136, 384032.09375], [466.340576, 64928.335938], [471.321228, 12108.443359], [492.352325, 10749.746094], [510.328217, 125593.421875], [528.340271, 2379551.75], [529.343628, 9196.210938]], "ms2_explained_intensity": 0.4188}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "528.340000", "EXACTMASS": "505.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C28H47N3O5/c1-16(5-8-24(34)29-15-25(35)36)20-6-7-21-26-22(10-12-28(20,21)4)27(3)11-9-19(31-30-17(2)32)13-18(27)14-23(26)33/h16,18-23,26,31,33H,5-15H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t16-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357445", "EXTRACTSCAN": "357", "SCANS": "17", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "17", "FORMULA": "C28H47N3O5", "INCHIAUX": "HQZCSCKVULIPEO-HAIKVCPPSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-004i-0100190000-a001ecb904796c9cc345"}, "peaks": [[50.127941, 3353.084473], [50.25798, 4646.45752], [50.367409, 13389.77832], [50.3857, 3062.838135], [58.701092, 14881.953125], [58.704319, 134720.4375], [62.779129, 4204.42041], [66.153664, 3941.738037], [72.766991, 3886.183105], [72.90239, 3796.982178], [76.039864, 9056.0625], [79.876892, 4106.287109], [81.070099, 4131.44043], [91.054703, 3963.302734], [92.551353, 20972.001953], [93.057457, 4612.944824], [93.070236, 8965.314453], [93.46022, 3845.545898], [95.08606, 6850.394043], [98.021507, 9923.436523], [105.070137, 8409.492188], [107.085823, 9135.076172], [109.101196, 5697.248047], [110.060364, 12489.884766], [119.085419, 10722.373047], [121.101067, 12735.675781], [122.059776, 6631.845215], [124.075813, 36053.675781], [130.065018, 10599.469727], [130.444016, 4104.271973], [131.085358, 5447.657715], [133.101242, 6624.257812], [133.349487, 4351.269043], [135.11647, 6088.019531], [136.03894, 23578.611328], [136.075394, 27729.931641], [137.078766, 5834.97998], [138.09169, 9343.027344], [143.085251, 7801.62207], [145.101303, 10255.996094], [146.104736, 4358.573242], [147.11673, 13358.235352], [154.049576, 12490.189453], [157.101105, 9356.5625], [159.11644, 8012.285645], [161.132645, 5645.015137], [168.89473, 4723.058594], [171.116409, 7264.197266], [173.133545, 5316.761719], [175.111496, 5727.979004], [175.148331, 4305.492188], [177.126175, 6292.710449], [189.128159, 5865.909668], [201.163971, 7779.447266], [209.133148, 4563.945801], [223.147141, 4653.948242], [227.142868, 4766.19043], [253.194717, 5514.230469], [265.29187, 4276.65918], [351.231415, 5396.336426], [369.24057, 8481.677734], [397.281891, 8370.640625], [435.298035, 5702.223145], [447.154602, 4402.839844], [447.255676, 6313.381348], [452.323944, 78412.625], [453.308014, 297617.78125], [466.340698, 24211.0], [468.641113, 4761.100098], [469.563721, 4926.805176], [471.319855, 7414.90918], [472.855133, 4613.692383], [484.352325, 6575.21875], [493.262268, 9194.308594], [510.333435, 41451.007812], [528.07843, 6259.236328], [528.172668, 15649.492188], [528.340149, 2455819.5]], "ms2_explained_intensity": 0.2416}, {"metadata": {"COMPOUND_NAME": "Aminophenol_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.363000", "EXACTMASS": "540.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H48N2O5/c1-19(4-11-28(37)33-18-29(38)39)24-9-10-25-30-26(13-15-32(24,25)3)31(2)14-12-22(16-20(31)17-27(30)36)34-21-5-7-23(35)8-6-21/h5-8,19-20,22,24-27,30,34-36H,4,9-18H2,1-3H3,(H,33,37)(H,38,39)/t19-,20+,22?,24-,25+,26+,27-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357446", "EXTRACTSCAN": "358", "SCANS": "18", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "18", "FORMULA": "C32H48N2O5", "INCHIAUX": "ACSJFTCVFMONSZ-ANEAYGNMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-03di-1921110000-914c1ffa5787be93bd7a"}, "peaks": [[52.107929, 554407.75], [55.054901, 1742073.25], [58.149971, 1716232.125], [59.896389, 567790.25], [60.15131, 3019191.5], [67.055023, 4057958.0], [69.070412, 2020089.625], [72.503853, 783092.5625], [76.03614, 1273457.5], [76.039963, 15920333.0], [79.054817, 4800764.5], [81.06601, 1024943.6875], [81.07045, 13783571.0], [83.049591, 774088.8125], [83.08593, 3425970.25], [85.065132, 1030449.0], [91.054527, 5475857.5], [92.049988, 3812592.25], [92.553574, 5120326.0], [93.070297, 12560535.0], [95.080238, 1238965.0], [95.085907, 15947993.0], [97.101646, 907154.3125], [105.044487, 734853.875], [105.070091, 13017220.0], [107.078957, 1462606.875], [107.085777, 18862882.0], [109.065483, 941596.4375], [109.101486, 6416333.5], [110.06028, 93422800.0], [110.066299, 1185017.5], [110.068237, 1218596.25], [111.04422, 1080564.375], [111.116524, 671101.6875], [112.075859, 1873407.875], [117.070084, 1487416.375], [119.077629, 1183411.5], [119.085587, 15369401.0], [121.093086, 1308768.125], [121.101257, 17953586.0], [122.059853, 1041210.8125], [123.080429, 1324153.5], [123.116669, 2215057.25], [125.096046, 1308388.125], [129.069412, 1059535.875], [131.085464, 6104425.5], [133.101044, 21410534.0], [135.080048, 1383750.5], [135.116669, 19282348.0], [137.095978, 904679.75], [138.091324, 985989.25], [143.0858, 3839594.25], [145.100952, 11457220.0], [147.116577, 24128640.0], [149.095779, 2561444.0], [149.132248, 19597420.0], [151.111313, 2856870.75], [155.084778, 1754546.625], [156.064926, 3266117.75], [157.100983, 4134003.0], [158.080994, 21835088.0], [159.116638, 15564679.0], [161.09584, 2024964.875], [161.118607, 1108428.0], [161.132233, 22567148.0], [163.111572, 11008854.0], [163.147797, 9776660.0], [165.127228, 1657324.625], [169.10083, 2787248.25], [171.116531, 5128694.0], [172.096848, 2415733.75], [173.096268, 1124918.25], [173.132462, 8554063.0], [175.111954, 4754090.5], [175.147827, 25902920.0], [177.126999, 19488214.0], [177.164093, 1429141.125], [183.116852, 2424502.25], [185.132462, 7241204.5], [187.111847, 1002849.75], [187.147827, 7174653.0], [189.127304, 6517717.0], [189.140823, 669010.75], [189.146286, 913820.5625], [189.163055, 7313535.5], [191.142838, 4794672.5], [197.132462, 3223614.5], [198.111816, 1097026.0], [199.147736, 5273741.0], [201.163513, 23975230.0], [203.143036, 4078135.75], [203.179504, 3455672.0], [205.157959, 1265829.875], [210.111786, 1282902.875], [211.148026, 5896219.5], [212.127808, 1568567.125], [213.163727, 5088352.5], [215.144424, 1076822.0], [215.179123, 15138387.0], [217.158493, 2782856.75], [217.195465, 1155645.125], [224.12767, 1994376.75], [225.163254, 3292413.25], [226.143478, 2000462.625], [227.179077, 4621136.0], [229.159409, 3680942.75], [229.194656, 3992075.25], [231.174133, 2824530.75], [232.915405, 870941.0625], [238.142868, 6875330.5], [239.17804, 4553950.5], [240.159454, 1700009.125], [241.194443, 1878583.375], [243.173859, 3324745.75], [243.209961, 3830227.25], [245.189789, 929203.0625], [250.142288, 2108943.0], [252.159103, 8664219.0], [253.194504, 1458388.0], [257.188995, 4289149.0], [257.226685, 970920.75], [264.160004, 4006738.0], [265.194916, 2415746.75], [266.175018, 3076025.75], [278.173706, 3495888.75], [279.208282, 805298.75], [280.189148, 1055742.875], [292.189484, 1385031.125], [295.242218, 1363302.0], [297.257294, 2536112.0], [304.189453, 3019775.0], [306.205963, 2746937.5], [311.23761, 868321.4375], [318.206421, 1971822.875], [320.221161, 1605716.0], [321.257111, 17538060.0], [331.261078, 756055.75], [332.220917, 3576171.0], [339.226379, 1328809.5], [339.267639, 33724316.0], [396.289764, 1462842.125], [414.299622, 71036080.0], [523.352234, 32147928.0], [541.362549, 55543912.0]], "ms2_explained_intensity": 0.914}, {"metadata": {"COMPOUND_NAME": "Aminophenol_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.363000", "EXACTMASS": "540.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H48N2O5/c1-19(4-11-28(37)33-18-29(38)39)24-9-10-25-30-26(13-15-32(24,25)3)31(2)14-12-22(16-20(31)17-27(30)36)34-21-5-7-23(35)8-6-21/h5-8,19-20,22,24-27,30,34-36H,4,9-18H2,1-3H3,(H,33,37)(H,38,39)/t19-,20+,22?,24-,25+,26+,27-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357447", "EXTRACTSCAN": "359", "SCANS": "19", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "19", "FORMULA": "C32H48N2O5", "INCHIAUX": "ACSJFTCVFMONSZ-ANEAYGNMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-03di-1921110000-a26dbc6f5fd0117daca7"}, "peaks": [[55.018391, 285783.375], [55.055019, 1441649.875], [60.151321, 1491186.125], [65.039436, 486773.59375], [67.054863, 1998255.125], [69.070541, 692169.375], [69.762123, 282837.34375], [76.039917, 8765709.0], [77.038658, 292669.03125], [79.054787, 2108538.75], [81.070442, 5073941.0], [83.049637, 411005.09375], [83.086029, 2026802.75], [85.065376, 1181181.625], [91.054733, 2181183.25], [92.049858, 2102315.75], [92.549477, 1554747.75], [93.033493, 328973.25], [93.070297, 6016836.5], [93.075844, 477789.1875], [95.048973, 566333.9375], [95.08593, 7376049.0], [97.101761, 506517.15625], [99.080406, 443433.15625], [105.070084, 5958862.5], [107.085777, 8767267.0], [107.093224, 439004.5625], [109.064987, 430821.28125], [109.101357, 4674400.5], [110.060226, 50910744.0], [111.044289, 600920.125], [111.080467, 460270.40625], [112.076141, 663660.8125], [117.070152, 830399.0], [119.085533, 7961813.0], [121.06485, 430039.28125], [121.094543, 193497.484375], [121.101196, 8101838.0], [121.625542, 331246.15625], [122.060066, 1007405.875], [123.080383, 754195.4375], [123.117012, 1630059.375], [125.095871, 730983.9375], [129.070007, 375421.78125], [131.085449, 3750115.25], [133.101074, 10110171.0], [135.080215, 519474.21875], [135.116699, 9444198.0], [135.127182, 418159.03125], [137.095795, 957170.25], [138.091553, 470097.84375], [139.111526, 339282.8125], [142.077286, 378672.1875], [143.085175, 1900467.75], [145.100922, 6031431.5], [147.079803, 702703.75], [147.116547, 13817257.0], [147.128357, 627658.0], [149.096039, 888680.0625], [149.132278, 8519168.0], [149.14415, 480307.375], [151.111938, 903533.6875], [155.085281, 816592.1875], [156.065399, 1549621.0], [157.101074, 2916363.75], [158.080902, 11517243.0], [159.116425, 6963403.0], [159.128525, 387693.96875], [161.095825, 528867.625], [161.132187, 12030840.0], [163.111404, 6376542.0], [163.124359, 472223.59375], [163.147888, 4327169.0], [166.122482, 387704.59375], [169.101288, 2034072.75], [171.116211, 2764542.25], [171.126602, 267773.03125], [172.096695, 839820.75], [172.123978, 378959.71875], [173.095901, 443650.78125], [173.132141, 4274945.0], [175.111755, 4548447.0], [175.147751, 8273853.0], [177.127075, 6325661.5], [177.163666, 689419.0625], [183.116699, 1746358.375], [184.096542, 576124.8125], [185.13208, 3515296.25], [186.112213, 529515.3125], [187.110718, 486040.71875], [187.147888, 3929283.5], [189.12709, 4058295.0], [189.163513, 4191486.0], [191.142639, 2384753.75], [197.132217, 1679969.875], [198.112595, 1033952.75], [199.147552, 3107947.0], [200.127274, 381654.875], [201.127808, 336838.84375], [201.163513, 9590199.0], [203.142807, 2611674.0], [203.179626, 1298103.125], [205.15831, 840196.3125], [209.131592, 456058.46875], [210.112045, 523672.9375], [211.14769, 4541389.0], [212.127975, 1309936.875], [213.162872, 2457782.75], [215.14415, 862951.125], [215.178894, 6882304.5], [217.158386, 1522740.625], [217.195114, 972460.8125], [224.128479, 712568.3125], [225.162964, 2203510.0], [226.14357, 1033060.0], [227.178238, 1798164.25], [229.158249, 3185249.25], [229.194946, 2712470.5], [231.17421, 1000514.4375], [238.143356, 4513619.5], [239.17865, 2917020.25], [240.158905, 660291.875], [241.195816, 809021.0625], [243.174454, 1845982.5], [243.210312, 2235321.25], [245.189178, 380716.59375], [250.142517, 1628809.125], [251.179779, 665464.625], [252.158615, 3594535.5], [253.193878, 624743.0], [255.21019, 429682.40625], [257.18927, 3256317.5], [257.228333, 371479.40625], [264.158447, 2756026.0], [265.19519, 909279.6875], [266.175262, 1755080.25], [271.206757, 561919.5625], [278.17514, 1181225.875], [279.211304, 537037.6875], [280.191284, 727051.75], [292.190613, 1215943.0], [295.242584, 802614.5], [297.225189, 430915.59375], [297.256744, 1829181.125], [304.19104, 1724966.0], [306.206085, 1091158.0], [311.239044, 509807.75], [311.272614, 691897.3125], [318.206635, 784770.5], [318.597504, 362533.0625], [321.25708, 10668040.0], [332.220978, 1671314.25], [339.26767, 17801376.0], [357.277435, 380009.6875], [396.289429, 940593.625], [406.315643, 319812.65625], [414.299622, 27734124.0], [432.308044, 587935.5625], [448.322723, 595045.375], [523.352051, 3547122.25], [541.362549, 30954410.0]], "ms2_explained_intensity": 0.9183}, {"metadata": {"COMPOUND_NAME": "Ampicillin_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "781.420000", "EXACTMASS": "780.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C42H60N4O8S/c1-22(11-14-30(48)43-21-31(49)50)26-12-13-27-32-28(16-18-42(26,27)5)41(4)17-15-25(19-24(41)20-29(32)47)44-33(23-9-7-6-8-10-23)36(51)45-34-37(52)46-35(39(53)54)40(2,3)55-38(34)46/h6-10,22,24-29,32-35,38,44,47H,11-21H2,1-5H3,(H,43,48)(H,45,51)(H,49,50)(H,53,54)/t22-,24+,25?,26-,27+,28+,29-,32+,33-,34-,35+,38-,41+,42-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357448", "EXTRACTSCAN": "360", "SCANS": "20", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "20", "FORMULA": "C42H60N4O8S", "INCHIAUX": "RNGUGUXWLJFTBU-PERTWVOISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C][C][C@][Ring2][Ring2][O][Ring2][Ring2][Branch2][C]", "SPLASH": "splash10-0a59-1910100000-170ce55b93743cc0c1a7"}, "peaks": [[50.442131, 3872.218994], [51.337872, 3731.64917], [55.054939, 16253.995117], [59.707352, 5634.446289], [60.24255, 3329.66748], [67.054916, 18879.083984], [69.07048, 7699.01123], [70.065857, 10087.302734], [74.006279, 6412.445801], [76.040001, 62137.902344], [79.054863, 43566.054688], [81.070503, 62039.421875], [83.086113, 10795.950195], [84.822617, 6302.964844], [85.065269, 5519.100586], [86.006538, 6917.306152], [86.823982, 8750.702148], [87.027046, 4655.484863], [91.054787, 55694.421875], [92.553368, 21518.162109], [93.070312, 64051.085938], [94.065514, 6845.570312], [95.049667, 6984.708496], [95.085983, 80236.171875], [98.060966, 5560.790527], [105.070107, 69976.265625], [106.065407, 782950.4375], [107.068741, 6960.700684], [107.085739, 107456.179688], [109.064972, 6304.234375], [109.101471, 38439.761719], [111.0802, 5145.213379], [114.001099, 110912.5625], [114.037399, 53938.117188], [115.054352, 4614.736328], [115.063553, 4046.693359], [117.057022, 8778.078125], [117.070084, 10576.185547], [118.065231, 64120.191406], [119.048973, 7604.633301], [119.08567, 91727.5625], [121.01091, 16454.177734], [121.065292, 5472.569336], [121.101334, 83871.125], [121.446251, 4345.978516], [123.116814, 11541.270508], [129.070435, 7272.949707], [130.065353, 8820.803711], [131.085358, 42920.570312], [132.080475, 7339.101074], [133.10112, 102029.554688], [135.080872, 5894.703613], [135.116714, 81511.335938], [137.070862, 19652.958984], [137.096085, 10287.195312], [143.085632, 19791.109375], [145.101105, 58307.167969], [146.060364, 30085.65625], [147.026428, 23215.828125], [147.116684, 86198.445312], [149.096664, 11506.458008], [149.132339, 78456.125], [151.085815, 6114.560059], [155.085388, 10907.032227], [156.065369, 11883.330078], [157.101074, 21339.259766], [158.081161, 51056.164062], [159.116638, 93802.0], [159.128891, 8095.780273], [160.032104, 3169.290527], [160.04248, 255516.09375], [160.05603, 10076.482422], [161.095169, 5085.908691], [161.132233, 71922.882812], [162.037231, 10047.121094], [163.111359, 58227.734375], [163.147583, 29806.160156], [164.052521, 80703.078125], [165.066284, 31702.296875], [169.101334, 16244.208008], [171.117004, 19023.009766], [173.096039, 7506.132812], [173.132675, 34025.574219], [174.041107, 3390.002197], [174.054749, 245067.9375], [175.111389, 25651.035156], [175.147995, 81105.992188], [177.127167, 110726.25], [183.117249, 13219.890625], [185.132172, 23576.679688], [187.053864, 17418.738281], [187.148392, 27295.603516], [189.127518, 21866.978516], [189.1642, 15483.074219], [190.032654, 6857.763672], [191.081772, 16179.037109], [191.143433, 16246.680664], [192.029709, 10228.710938], [192.047501, 240494.046875], [193.061203, 14870.757812], [197.132721, 14199.923828], [199.148346, 20962.232422], [200.108459, 8370.347656], [201.163727, 69315.007812], [203.143982, 9894.868164], [211.070206, 27718.634766], [211.147919, 22848.359375], [212.092865, 5231.991699], [212.126938, 6012.487793], [213.163971, 22524.630859], [215.143738, 6716.48291], [215.178818, 26473.064453], [217.159378, 9065.240234], [218.027466, 13504.412109], [225.164185, 15643.81543], [227.179291, 18577.599609], [229.159058, 17107.070312], [229.195969, 11449.397461], [231.076294, 5125.612305], [231.096359, 5190.158691], [231.175186, 9365.618164], [238.14418, 14019.366211], [239.179214, 12961.170898], [241.194962, 11443.148438], [243.174942, 5786.368164], [243.211014, 5070.413574], [251.178711, 5195.401367], [252.159271, 18731.539062], [257.189514, 14494.866211], [259.089874, 17552.585938], [261.105591, 6725.572754], [264.159912, 7493.691406], [265.194702, 6576.486816], [269.192291, 6579.021484], [289.102722, 7778.314941], [292.192017, 5152.312988], [295.241669, 6205.853516], [297.258514, 9786.251953], [304.190491, 9839.402344], [305.094635, 35984.179688], [308.662109, 4636.912109], [321.25769, 32400.419922], [332.221771, 6169.920898], [333.089417, 21175.017578], [339.267426, 63248.828125], [350.116333, 230952.078125], [414.300323, 79085.367188], [431.278259, 4953.389648], [431.326233, 354711.0625], [432.32901, 8455.216797], [449.336609, 185436.578125], [479.11554, 5238.642578], [519.358398, 89932.609375], [537.367615, 92930.46875], [569.455994, 5105.449219], [596.678589, 4721.657715], [716.869568, 4799.277832], [735.412048, 16461.431641], [753.43335, 9104.639648], [763.408447, 82038.195312], [764.404846, 7254.222656], [781.418335, 140232.734375], [782.421814, 5371.616211]], "ms2_explained_intensity": 0.9548}, {"metadata": {"COMPOUND_NAME": "Ampicillin_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "781.419000", "EXACTMASS": "780.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C42H60N4O8S/c1-22(11-14-30(48)43-21-31(49)50)26-12-13-27-32-28(16-18-42(26,27)5)41(4)17-15-25(19-24(41)20-29(32)47)44-33(23-9-7-6-8-10-23)36(51)45-34-37(52)46-35(39(53)54)40(2,3)55-38(34)46/h6-10,22,24-29,32-35,38,44,47H,11-21H2,1-5H3,(H,43,48)(H,45,51)(H,49,50)(H,53,54)/t22-,24+,25?,26-,27+,28+,29-,32+,33-,34-,35+,38-,41+,42-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357449", "EXTRACTSCAN": "361", "SCANS": "21", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "21", "FORMULA": "C42H60N4O8S", "INCHIAUX": "RNGUGUXWLJFTBU-PERTWVOISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C][C][C@][Ring2][Ring2][O][Ring2][Ring2][Branch2][C]", "SPLASH": "splash10-0bt9-1910100000-d6d908314eded6fc817f"}, "peaks": [[52.061489, 3848.805176], [54.61692, 2966.05127], [55.054901, 4045.201416], [59.707191, 5796.978516], [62.43927, 3675.798584], [67.054832, 6929.226562], [70.065811, 4687.408203], [76.039833, 40503.257812], [79.054703, 33330.066406], [81.070427, 26293.689453], [83.08606, 8617.441406], [85.065063, 4574.019043], [86.006264, 5771.739746], [91.054626, 31462.410156], [92.551537, 19782.03125], [93.070297, 31444.941406], [95.086014, 32965.882812], [96.044617, 4462.912598], [105.070137, 36880.074219], [106.065353, 525729.375], [106.071533, 9779.828125], [107.085716, 52522.121094], [109.065033, 7067.262695], [109.101379, 24889.308594], [110.060501, 22663.660156], [114.000931, 65669.25], [114.037231, 40430.394531], [117.070137, 6470.199707], [118.065132, 35886.914062], [119.049217, 5661.141113], [119.085426, 43499.773438], [120.080406, 4393.850098], [121.010246, 9334.938477], [121.101128, 49959.488281], [123.116707, 5098.334473], [123.86158, 4244.017578], [124.075478, 18028.722656], [129.069672, 4402.60791], [130.064651, 8481.220703], [131.085373, 16182.711914], [133.100967, 53630.644531], [135.116455, 40414.730469], [137.041275, 7680.564453], [137.070816, 5844.517578], [143.085022, 13542.942383], [145.100922, 42030.488281], [146.059784, 19692.990234], [147.025864, 10909.115234], [147.116501, 48951.289062], [149.096329, 6321.725586], [149.132339, 28756.710938], [155.085434, 7662.336914], [156.065781, 5004.19043], [157.100845, 16894.964844], [158.080933, 34174.359375], [159.116531, 41161.722656], [160.042297, 148461.734375], [161.132126, 45559.890625], [162.036057, 6139.981445], [163.111282, 31374.238281], [163.147705, 18491.066406], [164.052429, 47445.808594], [165.065613, 17352.701172], [169.101013, 13124.68457], [171.116287, 12655.526367], [173.13179, 22794.996094], [174.039764, 5425.419434], [174.054565, 152687.578125], [175.111267, 21146.263672], [175.14772, 31444.808594], [176.323395, 4070.426758], [177.127121, 37173.914062], [183.116318, 10342.332031], [185.131958, 17444.384766], [187.053497, 11055.746094], [187.148331, 20700.640625], [189.126968, 24121.019531], [189.163147, 17240.759766], [191.080612, 4686.262695], [191.141891, 7410.092285], [192.047485, 138233.96875], [193.060486, 8099.671875], [197.131531, 8084.302246], [199.147675, 13182.495117], [201.163208, 39680.90625], [203.142105, 7383.375488], [203.179108, 6255.580566], [209.13208, 5548.266602], [211.071014, 22430.771484], [211.147629, 15815.740234], [213.163422, 9788.322266], [215.178772, 28074.861328], [217.158371, 8329.380859], [225.163742, 10479.180664], [227.178177, 5349.260742], [229.157776, 13089.634766], [229.194702, 7986.753418], [238.143036, 15370.648438], [239.179459, 12886.391602], [241.194565, 6555.472168], [250.143265, 5480.269043], [252.157944, 12172.266602], [257.189545, 12397.193359], [259.089172, 13672.542969], [264.158966, 5966.639648], [281.896179, 4289.893066], [289.099182, 7719.326172], [297.218323, 5158.610352], [298.2164, 4880.193848], [305.09436, 34301.65625], [311.273315, 4610.04834], [316.052612, 4628.972168], [321.257446, 31289.324219], [333.088959, 14729.609375], [339.267639, 50556.511719], [350.116089, 105083.859375], [383.157104, 4397.827148], [414.299774, 90436.320312], [415.306183, 7707.565918], [431.326233, 84017.601562], [449.336243, 136941.9375], [450.337616, 4295.419922], [519.354736, 11141.017578], [537.367493, 107397.054688], [541.364746, 12245.959961], [555.380798, 10234.527344], [556.386536, 9561.922852], [624.841248, 4810.021973], [753.422791, 11678.250977], [763.401367, 12311.583984], [781.418579, 62272.777344]], "ms2_explained_intensity": 0.9611}, {"metadata": {"COMPOUND_NAME": "anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.378000", "EXACTMASS": "554.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:2334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357450", "EXTRACTSCAN": "362", "SCANS": "22", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "22", "FORMULA": "C33H50N2O5", "INCHIAUX": "RQPAADIPOCXXSA-KNAIXADHSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=C][Ring2][Ring2][=Branch1]", "SPLASH": "splash10-0kcr-2941200000-50d2dc6d9b77a91200e5"}, "peaks": [[53.03907, 3009.059326], [54.21701, 3178.499756], [55.05489, 12056.444336], [56.175751, 2790.907471], [61.708382, 5422.491211], [67.055, 20562.996094], [68.215317, 3001.595947], [69.070412, 9238.598633], [75.883308, 3149.510986], [76.039963, 88689.09375], [79.054817, 31523.287109], [80.82756, 2922.63501], [81.065964, 5646.92627], [81.070419, 63814.039062], [83.085861, 5053.128418], [85.065147, 10749.185547], [90.05542, 36065.382812], [91.054626, 32233.886719], [92.548721, 10829.506836], [92.554779, 5682.975586], [93.070282, 104521.3125], [95.049263, 11074.901367], [95.080276, 5397.720703], [95.085869, 78759.039062], [97.06514, 47059.347656], [97.101379, 4268.243652], [99.872688, 3711.00415], [105.045158, 3947.252197], [105.070122, 60552.867188], [107.079048, 6120.675781], [107.085739, 102136.304688], [109.064697, 6831.82373], [109.101334, 73368.703125], [111.073418, 5813.45166], [111.080688, 80718.039062], [112.076027, 9059.308594], [117.069939, 9975.967773], [119.085648, 64083.59375], [119.954597, 3822.931396], [121.064873, 8351.981445], [121.101128, 76658.671875], [122.060547, 4197.711914], [123.080238, 14750.895508], [123.116837, 24257.072266], [124.075317, 14581.652344], [125.096039, 269452.8125], [125.103333, 3966.359619], [129.069931, 4334.546875], [130.06485, 5329.744629], [131.085388, 42999.320312], [133.101044, 76919.8125], [134.060318, 4397.332031], [135.080185, 8386.605469], [135.116623, 72083.640625], [136.064209, 3726.182129], [136.075424, 214975.796875], [137.078979, 36428.011719], [137.095886, 12500.302734], [137.132889, 3889.150391], [138.091431, 5676.244629], [139.111465, 26632.261719], [143.085327, 30017.144531], [144.065323, 8437.833008], [145.100983, 85183.757812], [147.068192, 3807.606201], [147.079773, 4413.63623], [147.116531, 86499.710938], [149.096115, 12797.400391], [149.132355, 54665.53125], [149.143845, 4358.907715], [151.111618, 8777.177734], [155.085327, 12495.268555], [156.065308, 14777.560547], [157.10083, 30061.351562], [158.080795, 95766.78125], [159.116547, 82134.375], [161.08255, 9338.396484], [161.095383, 4886.6875], [161.132172, 62112.789062], [162.090546, 16776.220703], [163.111282, 54542.945312], [163.147522, 20823.195312], [165.127426, 4361.721191], [169.100845, 14470.588867], [171.116013, 23743.728516], [172.096451, 7406.763672], [173.132141, 52381.550781], [174.090912, 5116.687988], [175.111374, 28086.382812], [175.14769, 39070.054688], [176.106857, 8243.9375], [177.126877, 42705.917969], [177.163406, 4346.137695], [181.100571, 4631.938477], [183.116669, 13992.106445], [184.096222, 7485.436523], [185.132004, 29207.794922], [186.091751, 5254.014648], [186.112122, 6878.40625], [187.112473, 6677.930176], [187.147842, 47894.582031], [188.107101, 9136.450195], [189.078079, 37775.648438], [189.127518, 25453.421875], [189.163651, 19588.873047], [190.081955, 18115.007812], [191.141907, 8017.384277], [197.132736, 30718.710938], [198.111755, 7300.783691], [199.147858, 57795.148438], [201.128204, 5223.655273], [201.163437, 94765.882812], [202.122482, 4928.731934], [203.14299, 13766.951172], [203.17952, 10865.194336], [204.101532, 245738.421875], [205.10495, 134811.15625], [209.13147, 8206.380859], [210.112778, 5246.404297], [211.147247, 26573.119141], [212.127319, 7559.84375], [213.163177, 44472.976562], [215.1436, 26214.125], [215.178848, 44922.523438], [217.158279, 63763.851562], [219.174286, 5147.464355], [223.147263, 4771.312012], [224.127869, 10530.273438], [225.163788, 29707.287109], [226.143295, 5876.915039], [227.142746, 6688.436523], [227.178986, 28616.021484], [229.159683, 19244.097656], [229.19455, 44633.445312], [230.15387, 9806.246094], [231.174576, 13523.395508], [233.191055, 5955.290527], [237.163727, 10656.136719], [238.142517, 21743.416016], [241.194839, 10247.855469], [243.17395, 9364.185547], [243.210648, 4656.06543], [245.19046, 9599.479492], [247.206787, 4685.475586], [250.143265, 12606.530273], [251.178726, 10130.427734], [252.159729, 19319.09375], [255.17424, 4236.5625], [255.211288, 5690.520508], [259.205048, 5047.44043], [264.158569, 10968.883789], [265.195923, 8387.661133], [266.175537, 5845.726562], [267.210205, 4901.98584], [269.189545, 7694.737793], [278.174805, 4612.875977], [281.22583, 10690.84375], [283.207916, 7002.005859], [283.241821, 17499.767578], [290.173615, 11425.682617], [292.18927, 34004.855469], [297.223053, 4941.461426], [297.257599, 7724.799316], [304.190674, 6361.514648], [306.205353, 9382.557617], [307.241272, 97497.539062], [318.20459, 6380.289551], [320.219116, 4259.180176], [324.215607, 9609.896484], [325.212341, 4739.713379], [325.25174, 167043.828125], [339.268646, 6473.234375], [343.262451, 20757.451172], [357.281738, 9196.959961], [372.288483, 18280.677734], [382.270447, 4092.866211], [400.283661, 188960.609375], [414.29834, 6882.880859], [419.297729, 7151.654297], [432.310059, 515786.90625], [523.350952, 50903.648438], [537.371338, 4740.625488], [555.378296, 112438.835938]], "ms2_explained_intensity": 0.9309}, {"metadata": {"COMPOUND_NAME": "anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.379000", "EXACTMASS": "554.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357451", "EXTRACTSCAN": "363", "SCANS": "23", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "23", "FORMULA": "C33H50N2O5", "INCHIAUX": "RQPAADIPOCXXSA-KNAIXADHSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=C][Ring2][Ring2][=Branch1]", "SPLASH": "splash10-074r-1921110000-60c49a8c500f4e0108a3"}, "peaks": [[55.054989, 1437534.75], [57.555168, 505281.34375], [59.707279, 729255.0], [61.708591, 3211752.75], [67.054787, 1818922.125], [68.161621, 598547.0], [69.070457, 1553629.0], [69.418983, 481430.75], [76.036118, 846623.75], [76.039963, 11476164.0], [76.582703, 516005.53125], [79.054893, 3042914.0], [81.070389, 8558603.0], [83.085854, 1811350.875], [85.065247, 1161742.875], [91.05452, 4031962.75], [92.049751, 1378001.75], [92.54895, 2386836.0], [92.555206, 1186818.0], [93.05761, 2603085.5], [93.070251, 8942407.0], [95.085876, 12714931.0], [97.101433, 538850.4375], [105.07, 8661564.0], [107.085709, 13695344.0], [109.052277, 1633648.0], [109.101517, 5356074.0], [111.080338, 793869.6875], [112.076012, 972417.5], [117.069939, 1244199.75], [119.085533, 10679017.0], [121.101051, 11554008.0], [123.116676, 1265056.25], [124.066383, 1532628.125], [124.075661, 76374456.0], [131.085327, 4826944.5], [133.100967, 13768302.0], [135.080017, 610762.125], [135.116638, 13891743.0], [136.075531, 724680.6875], [137.095993, 1805647.125], [143.08548, 3009658.0], [144.093155, 572682.8125], [145.100937, 8443693.0], [147.116638, 16603628.0], [149.095856, 1799422.625], [149.132324, 14878894.0], [151.11171, 2000855.875], [155.085388, 1608349.25], [156.065353, 1994504.125], [157.100769, 3334118.0], [158.080841, 16322466.0], [159.103882, 445465.78125], [159.116547, 10767581.0], [161.096039, 1215746.25], [161.132095, 14390191.0], [163.11142, 8603445.0], [163.147873, 6135107.0], [165.127274, 1119631.5], [169.100815, 1564760.625], [171.116364, 3715597.25], [172.096649, 804198.5], [173.132401, 5636603.0], [175.111649, 3979519.5], [175.147873, 18887136.0], [175.162979, 989313.3125], [177.115524, 352008.15625], [177.127029, 16158305.0], [177.162369, 876507.4375], [183.117203, 1743203.25], [185.132416, 4773435.5], [187.147949, 4115348.75], [189.126648, 4510565.0], [189.163239, 5349979.5], [191.142761, 4008844.25], [197.132294, 1761859.125], [199.14801, 3279325.5], [201.163544, 14380164.0], [203.143127, 3163885.0], [203.179596, 2313205.5], [205.158142, 1095404.75], [211.147766, 4298795.5], [212.127579, 1379834.75], [213.163483, 3552107.25], [215.142822, 776864.0625], [215.179077, 7744037.5], [217.158371, 1859297.375], [217.19516, 949322.5], [224.127975, 1852483.125], [225.163559, 1983455.875], [226.143723, 1467212.375], [227.177765, 2811623.25], [229.158432, 3133075.5], [229.194199, 2647716.75], [231.173965, 2076173.5], [238.143097, 4835328.0], [239.178604, 4062428.75], [241.194794, 1909112.25], [243.173904, 2037359.25], [243.210495, 2165316.25], [250.142929, 1374981.125], [251.178726, 1016034.0], [252.158752, 4955856.0], [257.190186, 3274210.25], [264.158234, 2820971.25], [265.19455, 748601.125], [266.174561, 2473350.0], [278.173981, 1743179.375], [292.191162, 1591587.125], [295.241943, 912139.8125], [297.257324, 1962409.75], [304.190033, 1580817.125], [306.205902, 1249691.0], [311.237457, 626910.5], [318.206909, 832539.1875], [320.223206, 646222.1875], [321.256805, 11621193.0], [332.22049, 2467242.25], [339.267548, 20668884.0], [396.289978, 1055665.75], [414.21579, 882818.3125], [414.299377, 41441688.0], [537.367737, 17595910.0], [555.378235, 59294080.0]], "ms2_explained_intensity": 0.8935}, {"metadata": {"COMPOUND_NAME": "anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.379000", "EXACTMASS": "554.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357452", "EXTRACTSCAN": "364", "SCANS": "24", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "24", "FORMULA": "C33H50N2O5", "INCHIAUX": "RQPAADIPOCXXSA-KNAIXADHSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=C][Ring2][Ring2][=Branch1]", "SPLASH": "splash10-0229-1931100000-aaafa8849f014ede21b1"}, "peaks": [[53.14669, 681112.9375], [55.055031, 2912331.5], [55.208599, 705958.6875], [56.914841, 773196.125], [59.241089, 757933.6875], [61.708118, 1019728.25], [67.054817, 3765181.75], [76.039932, 19005976.0], [79.054626, 5209758.5], [81.070412, 14538544.0], [83.049309, 974921.375], [83.085922, 4307904.0], [83.86129, 968447.6875], [85.065231, 1787611.125], [91.054604, 5478118.0], [92.049843, 2392162.75], [92.550194, 5853134.0], [93.0578, 4537731.0], [93.070267, 11357871.0], [95.049744, 1376654.25], [95.085876, 18652478.0], [95.091423, 1534284.625], [105.070137, 12358356.0], [107.085732, 19485516.0], [107.093018, 971374.8125], [109.052269, 4083400.0], [109.06443, 1248522.875], [109.101334, 9131878.0], [110.060333, 991803.0], [112.075546, 1142040.875], [117.069778, 1920438.75], [119.085587, 18598318.0], [121.064857, 1202761.75], [121.101181, 18804544.0], [123.080116, 1836104.125], [123.116592, 3147484.25], [124.075684, 124749192.0], [125.096313, 1839430.125], [129.469345, 1018055.5], [131.085495, 7424358.5], [133.101105, 20669490.0], [135.080414, 1184534.375], [135.116669, 19911250.0], [137.09581, 1998403.625], [138.09082, 1172790.875], [139.111206, 1139486.0], [143.085251, 4175119.0], [145.100922, 14739780.0], [147.079941, 983838.25], [147.11647, 26385072.0], [149.09697, 1520808.0], [149.132324, 22809086.0], [151.11171, 3085786.75], [155.085327, 1851594.125], [156.065613, 3639115.5], [157.100906, 5437413.0], [158.080917, 29625844.0], [158.094284, 1438553.625], [159.116547, 15806697.0], [161.096085, 2090092.875], [161.132126, 25017824.0], [161.144943, 1851235.125], [163.111313, 13154106.0], [163.147919, 10298496.0], [163.178406, 991646.75], [165.12706, 1326953.75], [166.533005, 1020657.9375], [169.100662, 2398808.75], [171.116562, 5216636.5], [172.096771, 3258727.0], [173.13266, 7881397.0], [175.111374, 6625877.5], [175.147751, 28106974.0], [175.162766, 1864851.25], [177.12709, 17206460.0], [177.162933, 1761336.25], [183.116257, 3302220.75], [185.131851, 8108533.5], [186.112091, 1368431.125], [187.147522, 7078360.0], [189.127258, 8118558.0], [189.143463, 966657.0], [189.146347, 1222029.875], [189.163025, 10727668.0], [191.142654, 5568566.0], [197.132736, 4030981.75], [198.112167, 1959619.875], [199.14772, 6105955.0], [201.163361, 31838722.0], [201.181595, 1871034.25], [203.14328, 4658485.5], [203.178879, 5151869.5], [205.158554, 1525043.375], [205.664276, 1081350.25], [210.112396, 1278383.875], [211.148056, 9135519.0], [212.128052, 2058455.125], [213.163422, 5596710.5], [214.144012, 997231.5], [215.144745, 1780854.625], [215.178711, 19245490.0], [217.15863, 3495543.5], [217.195602, 1567412.75], [223.149216, 1396291.875], [224.088791, 1018185.3125], [224.127853, 1633833.875], [225.162689, 5103074.5], [226.142563, 2287944.0], [227.17926, 4177974.0], [229.158936, 7009947.0], [229.194443, 5954771.0], [231.17392, 3050007.75], [236.128189, 1110920.375], [238.143311, 9279133.0], [239.178802, 6539662.0], [240.15889, 1890797.875], [241.194687, 3350199.25], [243.17392, 3967362.0], [243.210083, 5179103.5], [245.189194, 1819296.125], [250.1427, 4409759.5], [252.158783, 9744741.0], [257.188477, 7616811.5], [264.159607, 7937325.0], [265.194183, 1568140.625], [266.175842, 3495232.5], [272.403656, 1088101.625], [278.175476, 2765426.25], [279.20993, 1558972.875], [280.190674, 1478397.5], [292.190186, 3521659.25], [295.242615, 2085465.0], [297.258636, 2837796.25], [304.191895, 3105539.75], [306.206329, 2457714.0], [311.27179, 1905092.25], [318.205231, 3058752.5], [320.221893, 1796271.5], [321.256927, 28477404.0], [321.295166, 1457599.875], [332.221802, 5596069.5], [339.267548, 43782336.0], [414.299469, 90251528.0], [494.664307, 974782.625], [537.368713, 4357606.0], [555.378845, 26639916.0]], "ms2_explained_intensity": 0.9473}, {"metadata": {"COMPOUND_NAME": "anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.379000", "EXACTMASS": "554.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357453", "EXTRACTSCAN": "365", "SCANS": "25", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "25", "FORMULA": "C33H50N2O5", "INCHIAUX": "RQPAADIPOCXXSA-KNAIXADHSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=C][Ring2][Ring2][=Branch1]", "SPLASH": "splash10-0c00-3911230000-1581406418c39884a995"}, "peaks": [[56.176411, 2534.746094], [71.201637, 2564.356689], [76.039726, 9166.630859], [81.070267, 5498.463867], [91.054321, 3002.591553], [92.546738, 5662.291504], [92.55291, 18935.462891], [95.085732, 4241.167969], [98.914047, 2872.44873], [105.069946, 4552.53125], [107.085564, 10487.328125], [109.065453, 3427.082764], [109.101143, 3895.987061], [119.08519, 4988.740723], [121.101219, 9155.514648], [124.075729, 26741.566406], [133.100845, 6547.791016], [135.116486, 3425.669189], [145.101242, 6501.494141], [147.116623, 3596.963867], [149.131943, 4948.164551], [158.080902, 5364.316895], [159.116501, 5235.857422], [161.117752, 2780.420654], [161.132126, 5999.580566], [163.111313, 3150.13501], [175.147186, 6358.243652], [177.126724, 6434.095703], [201.164047, 5504.405762], [215.178635, 3468.730713], [238.142014, 3676.370117], [252.15741, 3688.978027], [292.189758, 3245.715088], [305.297424, 3652.34082], [321.256836, 4971.273438], [339.266327, 10398.803711], [341.27298, 3634.229736], [414.29892, 26155.074219], [416.305847, 9351.507812], [423.3797, 3177.979248], [521.375427, 3741.494385], [537.366455, 8769.876953], [555.378418, 37579.351562]], "ms2_explained_intensity": 0.773}, {"metadata": {"COMPOUND_NAME": "anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.380000", "EXACTMASS": "554.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:4432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357454", "EXTRACTSCAN": "366", "SCANS": "26", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "26", "FORMULA": "C33H50N2O5", "INCHIAUX": "RQPAADIPOCXXSA-KNAIXADHSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=C][Ring2][Ring2][=Branch1]", "SPLASH": "splash10-05fr-2900010000-d4187df07a77c4cdf4c1"}, "peaks": [[55.05497, 2855.273682], [61.791988, 2293.278564], [65.689201, 2661.250244], [71.54258, 2313.534912], [72.434608, 2593.923584], [76.039833, 6041.883301], [81.070282, 7992.222656], [83.939201, 2701.357178], [91.054771, 3056.08374], [92.553123, 14170.631836], [93.057449, 3057.718506], [93.070168, 6200.949219], [95.085793, 7201.711914], [105.070007, 11487.963867], [106.085419, 3212.206299], [106.482292, 2674.841309], [107.085419, 8430.541992], [109.101212, 8022.14502], [119.085297, 11674.967773], [121.10096, 8493.573242], [122.153847, 2772.403809], [124.075607, 51678.128906], [128.766602, 2655.307373], [133.100693, 10513.500977], [135.116379, 9011.645508], [145.100861, 6856.317383], [147.116211, 11597.352539], [149.132309, 9107.521484], [150.185104, 2979.64502], [155.084503, 3804.536621], [157.099915, 2845.848877], [158.080978, 5146.935547], [159.116196, 9878.577148], [161.131744, 9709.124023], [163.111176, 4572.32666], [173.131546, 4473.942871], [175.111389, 3356.887451], [175.148026, 9372.633789], [177.127365, 4207.041992], [187.148087, 5104.76123], [201.162857, 4927.274902], [215.180191, 4211.991699], [252.158325, 3361.89917], [268.914673, 2944.208984], [276.909576, 2873.836182], [321.256927, 3864.723633], [339.266968, 10646.966797], [414.299469, 18399.019531], [537.368042, 6063.802734], [555.377197, 20742.814453], [560.945984, 3352.309326]], "ms2_explained_intensity": 0.7996}, {"metadata": {"COMPOUND_NAME": "anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "577.362000", "EXACTMASS": "554.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1", "INCHI": "InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357455", "EXTRACTSCAN": "367", "SCANS": "27", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "27", "FORMULA": "C33H50N2O5", "INCHIAUX": "RQPAADIPOCXXSA-KNAIXADHSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=C][Ring2][Ring2][=Branch1]", "SPLASH": "splash10-004i-0400090000-090f52a1fdb6c0198282"}, "peaks": [[51.811951, 4416.471191], [53.813122, 4315.508789], [55.054901, 4047.882812], [55.621181, 3235.720215], [55.814388, 5423.242676], [57.03434, 3277.012207], [58.404091, 3748.092529], [60.14883, 4898.356445], [62.147339, 3843.723633], [62.15007, 14931.646484], [63.237041, 3493.545654], [64.14753, 18009.236328], [64.151253, 145545.375], [67.054779, 4382.358398], [76.039703, 14284.128906], [79.054817, 6831.147949], [81.070168, 11652.452148], [85.065338, 8531.295898], [89.071373, 10795.705078], [91.05452, 9888.711914], [92.549469, 18680.605469], [93.070168, 26337.861328], [95.08593, 23243.605469], [105.070229, 25195.699219], [107.085701, 31388.529297], [109.10128, 11201.242188], [112.050797, 9408.945312], [112.075699, 6095.253906], [114.091393, 5082.996582], [117.069733, 9266.983398], [119.085854, 21661.46875], [121.100998, 23647.335938], [123.080078, 4716.853516], [128.107422, 6348.079102], [130.064957, 148158.515625], [131.08548, 11347.035156], [132.080719, 24446.884766], [133.100632, 31097.232422], [135.116974, 20710.601562], [142.06456, 7125.861816], [143.072739, 51342.1875], [143.084335, 8930.763672], [144.080521, 88873.507812], [144.337799, 10679.166016], [145.10112, 25495.439453], [145.133041, 12007.683594], [146.059799, 16262.004883], [146.136459, 4192.994629], [147.116882, 21482.0], [149.095993, 5753.802734], [149.132217, 8989.066406], [154.064484, 5950.612793], [155.072937, 6620.297363], [155.084702, 5265.147949], [156.080505, 366902.0625], [157.101059, 14635.736328], [157.953186, 4283.810059], [158.081894, 8341.118164], [158.096146, 11615.80957], [159.116348, 26478.185547], [161.131699, 8434.417969], [163.11145, 8151.443848], [167.072342, 11827.902344], [168.080276, 41861.234375], [169.088272, 6959.297852], [169.101074, 7951.324219], [170.095993, 56763.734375], [171.116501, 16261.023438], [172.075394, 13189.487305], [173.132034, 13330.224609], [174.093475, 4477.145508], [175.111313, 6869.253418], [177.127167, 19382.130859], [180.080505, 21817.871094], [182.096191, 53551.863281], [183.117218, 6144.565918], [184.111786, 13336.986328], [185.132339, 8178.829102], [186.090546, 9603.44043], [187.148087, 4788.296387], [189.127884, 6262.320312], [194.095932, 14085.199219], [196.111404, 19849.261719], [197.131241, 4702.089355], [199.147263, 6204.490723], [201.163864, 10792.597656], [206.096329, 10306.951172], [208.111572, 18188.785156], [210.127411, 6124.658691], [213.16275, 10721.878906], [215.143387, 3898.805176], [215.17865, 4257.675293], [220.111938, 26453.183594], [222.127579, 23103.605469], [223.13501, 7167.15625], [225.1633, 4985.651367], [229.159866, 5188.121094], [234.126617, 16154.96582], [236.142822, 5823.185059], [240.137711, 5103.75], [252.137024, 9197.077148], [267.544495, 4539.1875], [290.191589, 4968.414551], [308.199677, 7855.696777], [321.257507, 7986.559082], [339.267426, 6114.438477], [360.230408, 8241.801758], [382.250397, 5092.708008], [396.287262, 4809.058105], [400.260468, 9889.261719], [448.30011, 5914.303223], [466.309326, 54185.664062], [484.319031, 67116.875], [502.329742, 90745.039062], [515.362427, 37909.457031], [520.338806, 20062.326172], [533.371765, 52398.207031], [541.341553, 88444.085938], [545.332336, 6376.149414], [559.351807, 296301.625], [577.362183, 2629133.0], [578.365601, 16379.636719]], "ms2_explained_intensity": 0.4639}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.376000", "EXACTMASS": "592.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357456", "EXTRACTSCAN": "368", "SCANS": "28", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "28", "FORMULA": "C32H52N2O8", "INCHIAUX": "VZTDCIMXBBPYFQ-KHQOOGCVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0006-1910050000-2a7c43712950335e4e95"}, "peaks": [[55.018639, 8617.644531], [55.054901, 12665.208984], [56.050388, 11353.432617], [56.611839, 8114.183594], [57.59137, 16717.894531], [65.928413, 77450.085938], [65.931129, 29308.394531], [67.054787, 26785.859375], [70.065536, 12517.342773], [76.039864, 78279.679688], [79.054611, 28289.634766], [81.070358, 75224.875], [81.978058, 8151.165527], [83.085922, 22499.5625], [84.261971, 7668.479492], [85.065239, 19205.017578], [86.096878, 12615.724609], [89.732391, 8521.81543], [91.054581, 51190.832031], [92.54834, 20814.976562], [92.554413, 26928.84375], [93.070381, 102906.382812], [95.049217, 8818.255859], [95.085876, 96620.46875], [97.457314, 9902.298828], [98.054268, 19049.572266], [98.060371, 243703.375], [105.07019, 90980.609375], [106.065033, 9241.964844], [107.085663, 136224.890625], [109.10157, 46487.796875], [111.080711, 12522.038086], [112.075951, 12247.913086], [116.070831, 163610.75], [117.069923, 16900.376953], [119.085678, 108929.695312], [121.101196, 138833.078125], [121.114357, 10274.396484], [123.116814, 14755.523438], [125.096298, 11903.753906], [128.106445, 15301.442383], [130.064941, 87549.90625], [131.08548, 57038.40625], [132.080185, 14407.030273], [133.100983, 128135.710938], [135.116913, 114776.273438], [137.095947, 11573.150391], [142.064743, 14877.571289], [142.853928, 9659.170898], [143.072632, 154149.171875], [143.085083, 45107.835938], [144.065186, 276590.9375], [144.080368, 133065.8125], [145.10112, 96735.921875], [145.132965, 28505.251953], [147.116653, 151401.890625], [149.095978, 17580.990234], [149.132202, 114322.984375], [151.075134, 11524.641602], [155.085037, 12150.286133], [156.06723, 11502.988281], [156.080597, 438617.65625], [156.091156, 8472.385742], [157.101044, 61827.835938], [158.080963, 114499.460938], [159.116608, 110101.164062], [161.095078, 12176.81543], [161.132126, 100009.210938], [162.061584, 10604.046875], [162.07579, 896326.25], [163.11145, 82453.195312], [163.147736, 46458.589844], [167.073425, 9364.06543], [168.080002, 21450.386719], [169.100998, 27065.714844], [170.095871, 12727.469727], [171.116409, 38086.082031], [171.205765, 10360.082031], [173.132629, 53378.25], [175.111267, 42395.636719], [175.147873, 115294.539062], [177.127304, 114156.820312], [183.11644, 29885.671875], [184.111633, 12119.587891], [185.132492, 51431.527344], [187.147888, 35403.0], [189.126831, 43864.035156], [189.163269, 38642.039062], [191.14238, 33221.578125], [197.131943, 18948.052734], [198.853638, 11262.443359], [199.147781, 46245.125], [201.163254, 110802.71875], [203.142563, 26133.269531], [203.179413, 15262.817383], [204.064346, 13186.459961], [211.147156, 47561.449219], [213.163574, 38940.925781], [215.178711, 57731.59375], [215.820206, 11708.273438], [217.158112, 13994.703125], [217.196411, 10282.748047], [225.163498, 21151.363281], [226.143097, 10983.733398], [227.178833, 26644.880859], [229.158264, 29905.613281], [229.194153, 25746.001953], [230.023941, 10110.102539], [231.17337, 11100.742188], [238.143051, 28807.470703], [239.179321, 32300.611328], [240.15715, 10360.037109], [241.193512, 16258.094727], [243.172745, 14403.964844], [243.210068, 11504.22168], [250.142975, 13280.181641], [252.158401, 26358.074219], [257.189606, 22693.296875], [264.157562, 19108.529297], [297.253693, 15609.830078], [321.257599, 74990.046875], [332.221527, 14068.932617], [339.26767, 112350.523438], [414.24704, 7527.901367], [414.299469, 162253.875], [434.268555, 16156.992188], [463.575897, 9712.5], [472.319305, 10811.069336], [482.302856, 30832.539062], [500.315002, 144894.3125], [518.326172, 294263.71875], [547.367493, 10964.038086], [549.364502, 19084.972656], [557.335999, 11968.916992], [557.414978, 22149.796875], [568.994019, 11369.53418], [575.347412, 147092.140625], [575.420044, 23741.373047], [593.359558, 2150686.75]], "ms2_explained_intensity": 0.7428}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.379000", "EXACTMASS": "592.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357457", "EXTRACTSCAN": "369", "SCANS": "29", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "29", "FORMULA": "C32H52N2O8", "INCHIAUX": "VZTDCIMXBBPYFQ-KHQOOGCVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-03di-1941200000-9116057f7fe8fb2dcda8"}, "peaks": [[55.055, 18658.419922], [58.028252, 4895.174805], [63.485981, 4006.572021], [67.055023, 31430.716797], [69.070442, 12797.796875], [74.023697, 6345.614258], [76.035599, 6984.050293], [76.039993, 195358.921875], [79.054871, 34873.167969], [81.066101, 6544.456055], [81.070457, 94278.953125], [83.085907, 20419.023438], [85.065353, 35773.863281], [91.054527, 42763.433594], [92.551811, 32007.826172], [93.070358, 93095.210938], [95.080276, 8984.4375], [95.085983, 129931.984375], [97.064934, 5614.016113], [97.101784, 7387.021484], [102.018631, 11702.321289], [102.055313, 56617.722656], [105.063202, 5256.606934], [105.070229, 120562.195312], [105.37384, 4625.722168], [107.085808, 142498.5625], [109.064728, 10773.061523], [109.101372, 99638.117188], [111.080673, 10862.527344], [112.076103, 13516.555664], [117.070023, 20574.03125], [119.08564, 145967.640625], [121.064079, 4979.740234], [121.101273, 141105.984375], [123.080513, 16692.548828], [123.117264, 23740.257812], [125.09594, 15094.166016], [126.091713, 4980.958496], [129.069763, 17382.042969], [130.05014, 27915.441406], [130.06517, 59770.480469], [131.08551, 70708.945312], [133.091019, 10816.314453], [133.10112, 163560.359375], [135.080811, 8742.729492], [135.108627, 4531.105469], [135.116669, 142126.453125], [137.095825, 26566.15625], [138.09137, 6996.103516], [139.111969, 6493.05957], [143.085526, 34173.863281], [144.080887, 7699.824219], [144.092697, 6356.105469], [145.10112, 126940.515625], [147.107422, 3289.874756], [147.116653, 192394.8125], [147.128357, 10346.270508], [148.060349, 49409.914062], [149.095871, 25398.412109], [149.132355, 145280.96875], [151.111252, 28240.761719], [152.107376, 4609.177734], [155.08551, 18530.013672], [156.065048, 21930.623047], [156.079147, 4905.053711], [157.100723, 47529.769531], [158.061096, 6999.041992], [158.081131, 215078.46875], [158.096024, 30785.609375], [159.116669, 156973.765625], [161.096161, 10772.068359], [161.132309, 199440.3125], [163.111511, 95690.359375], [163.147568, 60934.824219], [165.128067, 8830.586914], [166.122482, 7424.819824], [167.389984, 4731.197754], [169.100861, 27131.792969], [171.116653, 42987.707031], [172.096817, 21584.494141], [173.095947, 5806.977539], [173.132217, 81457.875], [175.111801, 45017.078125], [175.147888, 184673.734375], [177.12735, 104629.695312], [177.163177, 15281.925781], [181.101944, 5980.024414], [183.117279, 34487.4375], [184.095886, 10887.884766], [185.132294, 68500.734375], [186.11261, 12742.238281], [187.111511, 6768.456055], [187.148041, 78463.25], [189.12767, 43935.695312], [189.163452, 124535.632812], [191.142914, 31884.234375], [195.115936, 7569.393555], [197.132492, 35168.390625], [198.112183, 10772.3125], [199.147766, 69780.023438], [200.128311, 5822.446289], [201.126358, 7300.510742], [201.163559, 316593.875], [202.086273, 27648.318359], [203.143341, 33373.238281], [203.179413, 29222.654297], [205.158691, 9665.007812], [207.049698, 5127.17041], [209.132034, 15606.301758], [211.147873, 77932.3125], [212.127762, 42139.355469], [213.163528, 73847.984375], [215.145309, 9693.556641], [215.179123, 182367.34375], [217.15918, 27140.759766], [217.194733, 19159.695312], [223.148956, 7440.583984], [224.127686, 20730.880859], [225.164078, 46433.964844], [226.143631, 24402.585938], [227.179169, 45140.5625], [229.158539, 58272.710938], [229.194427, 51303.453125], [231.173798, 26434.507812], [238.143356, 79639.21875], [239.179367, 60621.199219], [240.15892, 13176.763672], [241.194351, 27763.433594], [243.173996, 25382.660156], [243.210831, 47103.21875], [245.189102, 8316.826172], [250.143295, 13202.375], [251.17865, 15209.166016], [252.159225, 51770.347656], [253.195786, 10590.547852], [254.201706, 27734.224609], [255.210129, 6618.670898], [257.188995, 42686.917969], [264.1586, 33803.320312], [265.196014, 15275.298828], [266.174133, 26873.783203], [267.212463, 6137.48584], [278.175018, 26199.021484], [279.210236, 11813.209961], [280.190521, 13600.641602], [292.190582, 21770.707031], [293.226746, 9549.708008], [295.241852, 17042.25], [297.257507, 22991.015625], [304.18985, 27999.033203], [306.205353, 15793.320312], [311.237244, 9213.324219], [311.272614, 8804.511719], [318.204529, 10811.618164], [320.221893, 7044.686523], [321.227356, 5549.283691], [321.25708, 279595.78125], [321.295654, 9637.50293], [332.220947, 33138.460938], [339.267822, 450027.78125], [339.310394, 5883.989258], [396.289703, 10450.865234], [414.299805, 1154299.125], [446.325684, 35627.554688], [503.362762, 35819.789062], [512.982849, 5467.600586], [531.395691, 21155.671875], [575.378113, 8298.508789], [593.375305, 11213.791016]], "ms2_explained_intensity": 0.9781}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.380000", "EXACTMASS": "592.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357458", "EXTRACTSCAN": "370", "SCANS": "30", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "30", "FORMULA": "C32H52N2O8", "INCHIAUX": "VZTDCIMXBBPYFQ-KHQOOGCVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01r6-2910030000-8a050303304675229252"}, "peaks": [[51.665359, 7979.603516], [55.018532, 12156.210938], [55.054901, 32210.046875], [56.050381, 12941.953125], [59.91407, 7289.116699], [63.929619, 73448.335938], [65.925247, 8736.943359], [65.93087, 115444.429688], [67.054832, 47268.886719], [69.070396, 24198.380859], [70.065552, 20613.005859], [75.120773, 8083.651855], [76.039932, 212759.171875], [79.054787, 58937.46875], [81.066101, 11545.49707], [81.070457, 173433.671875], [83.086281, 44239.234375], [85.065132, 20431.683594], [86.234901, 7866.26709], [91.054581, 78222.859375], [92.552437, 59339.574219], [93.070328, 208975.625], [95.049347, 10530.916992], [95.085907, 235567.953125], [97.101479, 13304.56543], [98.060402, 677088.0625], [98.06604, 9049.999023], [101.491943, 8679.787109], [105.070183, 166740.421875], [107.085747, 269569.875], [107.091423, 6855.618652], [109.064903, 19412.121094], [109.10141, 128939.078125], [111.08033, 17431.023438], [112.075706, 18597.283203], [113.335548, 8263.517578], [116.070686, 504865.71875], [116.077377, 5740.506836], [117.069733, 18659.152344], [119.085632, 239423.171875], [121.101143, 284263.15625], [123.080223, 20092.724609], [123.117073, 46073.027344], [125.096138, 20650.330078], [129.069656, 20440.042969], [130.049911, 11401.162109], [130.06488, 14502.859375], [131.085434, 111459.953125], [133.101074, 310302.5625], [135.080887, 17158.292969], [135.116623, 290049.21875], [137.095718, 25861.304688], [138.090729, 12260.442383], [143.073227, 24686.017578], [143.085403, 48132.136719], [144.065338, 780223.25], [144.07959, 33885.652344], [145.049026, 13632.730469], [145.100952, 182086.734375], [147.116577, 325616.5625], [149.09613, 39570.242188], [149.132339, 283406.15625], [151.111115, 26846.332031], [155.085068, 13636.324219], [156.065277, 38994.882812], [156.080444, 85802.070312], [157.100845, 66877.75], [158.080963, 217625.28125], [158.094315, 14719.621094], [159.116623, 253206.859375], [161.09549, 26078.953125], [161.132156, 270732.125], [162.075775, 1985233.125], [163.111374, 182528.6875], [163.14769, 133367.203125], [165.127213, 24892.679688], [169.101364, 50098.082031], [170.095917, 9663.134766], [171.116379, 74422.125], [172.096924, 20277.111328], [173.09581, 10034.010742], [173.131912, 130778.765625], [175.111481, 89754.117188], [175.147903, 321069.21875], [177.127029, 413827.0625], [177.16217, 18388.513672], [179.142822, 16215.189453], [181.102173, 9941.272461], [183.11644, 45495.285156], [184.098724, 19974.339844], [185.131897, 100764.796875], [187.112823, 10551.642578], [187.14772, 92729.9375], [189.127396, 103786.671875], [189.163544, 80596.1875], [191.142761, 74954.0625], [195.116653, 10771.34668], [197.132202, 49473.636719], [199.147873, 78155.40625], [201.126907, 10017.667969], [201.163422, 255935.3125], [203.142654, 37008.71875], [203.179214, 29158.71875], [205.15889, 22544.419922], [211.147995, 88876.78125], [212.128006, 24429.996094], [213.163361, 53192.050781], [215.144241, 17453.400391], [215.178955, 144967.5625], [217.158447, 44539.882812], [217.194153, 10849.963867], [224.127518, 17360.636719], [225.163834, 48168.375], [226.143402, 14871.601562], [227.178772, 38867.761719], [229.158432, 57629.1875], [229.193329, 43004.871094], [231.174286, 33045.734375], [238.143265, 70815.304688], [239.178741, 75282.882812], [241.194138, 17247.09375], [243.174194, 37725.402344], [243.210236, 35881.113281], [250.143616, 34200.769531], [252.158875, 77687.117188], [257.189697, 56922.945312], [264.158539, 28976.1875], [265.19519, 22043.162109], [266.174866, 32174.480469], [268.19046, 10929.931641], [278.17453, 15973.46582], [279.212341, 16238.135742], [283.20636, 10313.46582], [292.19104, 21097.542969], [297.256165, 22906.953125], [304.18924, 29329.884766], [306.206604, 12851.676758], [311.272919, 13709.761719], [321.257599, 120389.5], [332.222321, 28141.970703], [339.267853, 214545.9375], [414.299652, 196737.421875], [500.319946, 25313.09375], [510.671326, 9874.804688], [518.326477, 47864.496094], [529.363892, 31131.910156], [547.379333, 15549.505859], [561.043518, 11760.053711], [571.188782, 11132.56543], [575.367615, 1393301.375], [593.37677, 2353586.75]], "ms2_explained_intensity": 0.8436}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "615.361000", "EXACTMASS": "592.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357459", "EXTRACTSCAN": "371", "SCANS": "31", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "31", "FORMULA": "C32H52N2O8", "INCHIAUX": "VZTDCIMXBBPYFQ-KHQOOGCVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-014i-1300903000-6573575d0276b876dda0"}, "peaks": [[50.39468, 3052.859863], [52.031582, 5403.460449], [52.034031, 16150.15332], [68.372948, 4509.304199], [92.55265, 15974.932617], [98.021439, 5870.645996], [105.646446, 2807.664551], [115.527077, 3093.614502], [130.064987, 13394.375977], [132.080597, 3623.152832], [147.11702, 3115.032959], [158.09639, 4586.081055], [170.042068, 89328.484375], [170.055862, 7204.845703], [179.604111, 3141.575439], [202.086838, 5197.310547], [468.307861, 310424.4375], [468.359741, 5282.865723], [468.376831, 6072.190918], [615.364075, 121518.351562]], "ms2_explained_intensity": 0.7211}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "599.404000", "EXACTMASS": "598.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)ccc1O", "INCHI": "InChI=1S/C35H54N2O6/c1-21(5-10-31(40)37-20-32(41)42)25-7-8-26-33-27(12-15-35(25,26)3)34(2)14-11-24(18-23(34)19-29(33)39)36-16-13-22-6-9-28(38)30(17-22)43-4/h6,9,17,21,23-27,29,33,36,38-39H,5,7-8,10-16,18-20H2,1-4H3,(H,37,40)(H,41,42)/t21-,23+,24?,25-,26+,27+,29-,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357460", "EXTRACTSCAN": "372", "SCANS": "32", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "32", "FORMULA": "C35H54N2O6", "INCHIAUX": "CYQPJPUGLRNFMX-TYHXWUALSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][=N][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][=C][C][=C][Ring2][Ring2][Branch2][O]", "SPLASH": "splash10-0udj-1910020000-da55ccea6336ef08c14a"}, "peaks": [[54.18803, 34961.324219], [55.05497, 57139.191406], [55.216999, 41174.792969], [66.60041, 504235.1875], [67.054733, 122338.890625], [69.070587, 56552.972656], [76.036217, 40303.207031], [76.03997, 516623.9375], [79.05471, 165690.875], [81.070473, 420699.65625], [83.086067, 78079.648438], [85.065201, 54816.988281], [91.054688, 671584.75], [92.54789, 111141.390625], [92.554321, 204504.75], [93.070343, 461113.40625], [95.049263, 152675.3125], [95.085876, 595158.375], [97.101387, 40814.726562], [105.070129, 491483.9375], [107.085701, 831967.6875], [108.847816, 43608.386719], [109.064636, 62031.4375], [109.101471, 346596.25], [117.06958, 68665.296875], [119.049217, 746532.25], [119.085663, 644262.75], [120.080917, 87712.578125], [121.093239, 54580.761719], [121.101219, 763938.8125], [123.080276, 130341.21875], [123.116661, 106966.265625], [125.096382, 67237.132812], [131.085144, 271933.53125], [133.101059, 763952.4375], [135.116669, 819514.125], [136.051727, 111687.632812], [137.059845, 74773.796875], [137.095963, 59851.75], [143.085541, 123449.304688], [145.101181, 458156.8125], [145.99617, 45764.359375], [147.116562, 882337.375], [149.095871, 102261.882812], [149.132385, 686827.875], [150.091049, 73805.164062], [151.075165, 11069746.0], [151.110077, 56753.632812], [155.08519, 86924.414062], [156.065308, 161216.421875], [157.101013, 156279.796875], [158.080719, 583755.75], [159.116608, 590909.5625], [161.132324, 713062.625], [163.111267, 406464.0625], [163.147491, 297132.4375], [168.1017, 2837570.25], [168.116379, 107327.554688], [169.101135, 89678.304688], [171.116806, 163171.734375], [172.097076, 53979.691406], [173.132523, 228569.9375], [175.111649, 279569.65625], [175.147781, 628375.375], [177.127045, 960830.625], [183.116074, 139259.59375], [185.133072, 206101.34375], [187.147736, 239412.15625], [189.127228, 306285.15625], [189.16333, 180528.15625], [191.142471, 235690.765625], [197.132568, 128676.351562], [199.148209, 173192.65625], [201.127502, 45806.425781], [201.163498, 634058.375], [203.141983, 65839.953125], [203.180466, 53829.328125], [205.158295, 59463.464844], [211.148041, 230080.5625], [212.12738, 68507.84375], [213.163727, 151617.203125], [215.143127, 54350.417969], [215.179016, 373556.875], [217.156998, 94519.546875], [225.16391, 151018.234375], [226.143204, 51863.394531], [227.179367, 169250.453125], [229.157913, 160039.484375], [229.194382, 134605.25], [231.175491, 106814.414062], [238.142883, 126879.390625], [239.17865, 216741.46875], [241.195404, 109281.898438], [243.173508, 72033.375], [243.210602, 63990.460938], [244.163116, 44413.992188], [245.189163, 52093.902344], [250.143906, 50896.246094], [252.159241, 186959.953125], [257.189575, 167683.078125], [264.15744, 82372.578125], [265.194519, 63323.769531], [266.174561, 116117.039062], [292.189697, 48827.589844], [295.244232, 52478.566406], [297.256866, 78244.171875], [306.207825, 53067.828125], [321.256653, 489328.59375], [332.221558, 88376.265625], [339.26709, 576192.3125], [414.298584, 598163.5], [482.369141, 49433.703125], [581.391602, 214390.5], [599.404358, 9757654.0]], "ms2_explained_intensity": 0.779}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "599.404000", "EXACTMASS": "598.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)ccc1O", "INCHI": "InChI=1S/C35H54N2O6/c1-21(5-10-31(40)37-20-32(41)42)25-7-8-26-33-27(12-15-35(25,26)3)34(2)14-11-24(18-23(34)19-29(33)39)36-16-13-22-6-9-28(38)30(17-22)43-4/h6,9,17,21,23-27,29,33,36,38-39H,5,7-8,10-16,18-20H2,1-4H3,(H,37,40)(H,41,42)/t21-,23+,24?,25-,26+,27+,29-,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357461", "EXTRACTSCAN": "373", "SCANS": "33", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "33", "FORMULA": "C35H54N2O6", "INCHIAUX": "CYQPJPUGLRNFMX-TYHXWUALSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][=N][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][=C][C][=C][Ring2][Ring2][Branch2][O]", "SPLASH": "splash10-0f6t-1900040000-0eb87c4f5ae297f3c16d"}, "peaks": [[55.054779, 22407.707031], [56.088982, 24349.732422], [58.272701, 24048.875], [63.34972, 21832.556641], [64.598991, 28341.410156], [66.269409, 23029.9375], [66.594383, 24171.767578], [66.600433, 266534.15625], [67.054893, 54669.054688], [69.070557, 37050.425781], [76.040024, 147469.5], [79.054802, 52014.3125], [81.070557, 141280.0625], [83.085854, 24922.757812], [83.397987, 21458.365234], [91.05468, 227946.0625], [92.55014, 217519.515625], [93.070297, 163829.90625], [95.049507, 66685.601562], [95.085876, 173303.53125], [102.390533, 28694.097656], [105.069946, 209703.390625], [107.085693, 259817.484375], [109.064911, 27542.554688], [109.10125, 98804.390625], [119.049156, 245592.859375], [119.085732, 203182.984375], [121.101112, 236319.59375], [123.067589, 38016.523438], [123.080673, 51926.832031], [123.117233, 33258.285156], [131.085327, 70505.898438], [133.101013, 234940.765625], [135.067841, 66494.570312], [135.116623, 231081.453125], [136.051437, 37719.875], [136.076584, 30929.931641], [137.059692, 33169.46875], [138.091248, 92143.054688], [143.085434, 40721.125], [145.101151, 127925.210938], [147.116486, 247396.75], [149.095322, 43530.785156], [149.132095, 192199.421875], [150.078918, 64374.429688], [150.091141, 1420998.375], [151.075134, 3406420.75], [157.101334, 50721.460938], [158.080887, 134277.09375], [159.116547, 195885.28125], [161.095703, 35617.679688], [161.132309, 186583.671875], [163.111343, 117601.953125], [163.147751, 104508.679688], [166.08638, 36953.015625], [168.101471, 548219.1875], [169.101562, 35313.257812], [171.116974, 46890.335938], [173.132217, 84028.0], [175.111938, 51446.4375], [175.147705, 169332.484375], [177.127106, 346721.65625], [183.116913, 36710.644531], [185.132202, 54870.054688], [187.147659, 91751.96875], [189.127899, 55081.070312], [189.162796, 49173.324219], [191.143112, 62379.097656], [199.147766, 49585.441406], [201.162735, 164151.03125], [203.143234, 31031.464844], [205.44104, 26503.5625], [211.14772, 68150.125], [213.163406, 78068.890625], [215.178818, 31034.525391], [217.159683, 36549.773438], [227.178818, 33682.851562], [239.179016, 39747.15625], [241.192871, 29261.660156], [252.159698, 38177.230469], [254.199295, 32609.617188], [264.158936, 33076.90625], [321.257324, 73795.554688], [339.269348, 63022.441406], [414.298126, 30337.486328], [431.326263, 33818.273438], [563.382446, 51794.816406], [581.392822, 537133.9375], [599.404236, 5044200.5], [600.411682, 31805.189453]], "ms2_explained_intensity": 0.6877}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "626.380000", "EXACTMASS": "625.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O7/c1-20(4-11-29(40)36-18-30(41)42)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-24(16-22(34)17-28(32)39)38-23-7-5-21(6-8-23)33(45)37-19-31(43)44/h5-8,20,22,24-28,32,38-39H,4,9-19H2,1-3H3,(H,36,40)(H,37,45)(H,41,42)(H,43,44)/t20-,22+,24?,25-,26+,27+,28-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357462", "EXTRACTSCAN": "374", "SCANS": "34", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "34", "FORMULA": "C35H51N3O7", "INCHIAUX": "VBTSXCUUEXHIAA-DTMXTYJASA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-00e9-1911130000-5d50d09660ffedfa16df"}, "peaks": [[51.26104, 5443.979492], [52.923641, 9764.426758], [53.03944, 4026.597412], [54.925018, 16655.935547], [55.0187, 8482.864258], [55.054981, 14679.956055], [55.282841, 3717.374023], [57.82983, 4249.067383], [59.256302, 12038.398438], [59.25956, 59933.757812], [61.26075, 34461.46875], [61.636311, 4730.561035], [63.556351, 3967.254883], [65.039284, 20358.533203], [67.05497, 30481.251953], [67.458672, 3901.513672], [68.050003, 9159.722656], [69.070412, 12396.985352], [71.430397, 3863.332275], [72.721413, 4316.34082], [76.03997, 44053.285156], [79.054916, 31888.167969], [81.070427, 88700.6875], [83.08622, 37306.078125], [84.044792, 21080.505859], [84.080971, 5195.123535], [85.065323, 41535.324219], [91.054718, 32402.402344], [92.04995, 87828.007812], [92.550941, 25379.953125], [93.07032, 91725.234375], [94.065582, 25252.205078], [95.085869, 114584.25], [97.065063, 5329.286133], [97.101631, 7608.59375], [98.059998, 6087.53125], [105.070137, 88492.210938], [106.065529, 57676.527344], [107.085739, 126042.09375], [109.064293, 5499.979004], [109.101471, 87467.992188], [110.060204, 52306.621094], [111.08065, 9634.399414], [112.039589, 60972.601562], [112.075974, 97138.390625], [114.055168, 63818.136719], [114.091629, 17256.839844], [115.48954, 4616.726562], [117.070007, 17465.556641], [119.085693, 104767.164062], [120.044487, 1417624.75], [121.065567, 5723.221191], [121.101227, 123327.09375], [121.109947, 5237.181152], [123.08033, 12404.788086], [123.116753, 25709.644531], [125.096024, 18186.619141], [129.069977, 18024.482422], [130.065353, 4942.512695], [131.085419, 62229.328125], [132.044434, 5170.711426], [133.101089, 127936.476562], [135.080734, 9654.503906], [135.116623, 124554.851562], [135.126068, 9729.282227], [137.09613, 8503.958984], [138.038849, 5868.218262], [138.043854, 8158.635254], [138.054764, 340652.125], [138.090714, 9015.361328], [140.069885, 6658.632324], [142.086365, 5918.981445], [143.085007, 32962.855469], [144.102341, 5713.272461], [144.221741, 5890.616699], [145.100983, 110002.289062], [145.11174, 9871.138672], [147.081497, 6012.159668], [147.116577, 174921.0625], [147.128265, 8989.767578], [149.071121, 12415.210938], [149.09581, 11025.607422], [149.132339, 93082.0], [150.055115, 14294.199219], [151.111496, 16109.90332], [154.121063, 6109.172852], [155.085327, 16831.306641], [156.066132, 12469.75293], [157.101028, 49031.554688], [158.081238, 22193.404297], [159.103165, 6270.816406], [159.106323, 2987.930908], [159.116608, 164383.59375], [160.075394, 5590.605957], [161.096146, 8084.321289], [161.118881, 6890.508789], [161.121536, 3786.220703], [161.132263, 139362.34375], [162.055603, 6145.429688], [163.111511, 43442.371094], [163.147812, 74397.273438], [165.127319, 7807.845703], [168.101807, 14612.616211], [169.100952, 30338.064453], [171.116302, 51974.859375], [173.132202, 87129.546875], [175.11174, 40761.695312], [175.147766, 81687.523438], [176.070267, 18473.849609], [177.126953, 73715.414062], [177.163239, 7116.400391], [183.116516, 26819.548828], [185.132111, 62033.75], [187.147812, 67495.539062], [189.126724, 39027.824219], [189.163086, 33586.800781], [191.142792, 24179.472656], [192.138565, 6068.70752], [195.076324, 79140.742188], [196.12439, 6557.904297], [197.132263, 29720.546875], [199.147919, 62488.527344], [201.163483, 82253.984375], [203.142883, 11558.473633], [203.179276, 21109.224609], [204.138474, 8216.226562], [205.15802, 5415.23584], [206.15451, 5256.018066], [209.132187, 13790.100586], [211.147827, 77402.1875], [213.163269, 70930.664062], [215.144424, 8945.40332], [215.179657, 39489.195312], [217.158905, 11662.279297], [217.194061, 6047.827148], [218.15387, 7299.84668], [220.130859, 5424.955078], [223.149094, 7745.083008], [225.163269, 42779.464844], [227.144272, 7500.471191], [227.178925, 40697.488281], [229.158401, 30556.78125], [229.195648, 22042.220703], [231.173691, 6734.241699], [232.133057, 8207.427734], [234.148666, 19836.369141], [237.163895, 11578.363281], [239.179016, 64885.328125], [241.194763, 29152.693359], [243.173996, 12391.993164], [245.189392, 5879.290527], [246.14949, 15096.651367], [250.145416, 5276.365723], [251.179382, 16952.935547], [252.159866, 5812.21582], [253.195389, 18074.884766], [254.202713, 10499.706055], [255.210678, 21416.441406], [257.189453, 15882.277344], [257.226379, 5809.049316], [258.184875, 9492.816406], [260.201996, 6091.121582], [265.194885, 17971.123047], [279.210175, 8316.96875], [281.229645, 6974.69043], [283.240356, 7189.337402], [285.255066, 7810.484375], [286.181061, 8740.055664], [289.100006, 6432.160645], [295.241394, 67802.757812], [297.257141, 94306.617188], [311.273346, 19492.539062], [314.209167, 6827.750977], [319.240875, 9320.666992], [321.25708, 206981.03125], [332.221619, 7429.726562], [337.24942, 27973.947266], [339.225891, 8237.078125], [339.267792, 236549.4375], [350.285217, 10563.361328], [352.2995, 5806.525879], [357.278656, 34745.046875], [367.259033, 5899.251953], [368.294189, 125679.640625], [378.27713, 6121.617676], [392.258179, 6321.919434], [396.289093, 343592.8125], [414.243744, 8915.367188], [414.29953, 183200.265625], [458.305725, 23919.244141], [461.3526, 128757.148438], [475.330841, 54184.105469], [476.315002, 213952.09375], [476.370667, 3475.695557], [479.361603, 34325.667969], [489.347778, 20222.599609], [493.341858, 6717.177246], [494.251068, 7325.69873], [494.325439, 326160.8125], [494.399628, 8048.643066], [505.340332, 38351.886719], [507.358185, 11514.850586], [515.327209, 13807.791992], [523.35199, 7226.763184], [533.33667, 1146792.5], [551.346985, 613668.6875], [569.357788, 20267.171875], [626.416748, 10010.891602]], "ms2_explained_intensity": 0.9679}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "626.382000", "EXACTMASS": "625.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O7/c1-20(4-11-29(40)36-18-30(41)42)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-24(16-22(34)17-28(32)39)38-23-7-5-21(6-8-23)33(45)37-19-31(43)44/h5-8,20,22,24-28,32,38-39H,4,9-19H2,1-3H3,(H,36,40)(H,37,45)(H,41,42)(H,43,44)/t20-,22+,24?,25-,26+,27+,28-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357463", "EXTRACTSCAN": "375", "SCANS": "35", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "35", "FORMULA": "C35H51N3O7", "INCHIAUX": "VBTSXCUUEXHIAA-DTMXTYJASA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0229-1922210000-80bde3fbc3c591f877ab"}, "peaks": [[55.018688, 12989.03418], [55.055069, 29651.119141], [57.07058, 19256.464844], [59.259499, 61572.277344], [61.260391, 36457.769531], [65.039337, 26159.320312], [67.054787, 61184.636719], [69.070633, 37632.625], [69.60643, 17367.242188], [69.907547, 12577.103516], [70.026749, 12684.515625], [76.039909, 223339.328125], [79.054863, 82455.976562], [81.066017, 18999.332031], [81.070396, 217492.59375], [81.94944, 13958.957031], [83.049751, 16761.40625], [83.085968, 39598.425781], [84.044693, 23822.365234], [85.065437, 89404.21875], [88.742996, 14646.032227], [91.054626, 85758.367188], [92.049812, 84730.179688], [92.552193, 125802.28125], [92.755058, 15048.424805], [93.07029, 186013.390625], [94.065231, 31378.785156], [95.049538, 18330.056641], [95.085861, 261943.03125], [96.343674, 16263.055664], [97.064903, 18623.332031], [97.101288, 22066.939453], [98.060493, 19618.550781], [101.23912, 14406.458984], [103.054771, 29492.560547], [105.063904, 20794.6875], [105.070137, 186536.25], [106.065483, 55877.371094], [106.28756, 13780.095703], [107.085762, 322794.40625], [109.101433, 157388.640625], [110.060173, 37408.921875], [112.03933, 93641.164062], [112.075813, 159893.78125], [114.055367, 116217.578125], [114.091347, 91752.804688], [117.069939, 35684.382812], [119.085571, 263214.03125], [120.044418, 3185589.75], [120.072243, 21443.119141], [120.080818, 428900.28125], [120.088409, 11100.729492], [121.084213, 104753.929688], [121.101158, 317805.46875], [123.08007, 32908.378906], [123.116829, 42564.609375], [125.096138, 36906.617188], [129.069473, 22046.396484], [130.064896, 47996.394531], [131.085403, 164590.203125], [132.101624, 31244.898438], [133.100937, 311974.21875], [133.537628, 18818.5], [135.080353, 21006.925781], [135.116699, 283455.53125], [137.096237, 21545.421875], [138.054733, 322361.3125], [138.090973, 44007.0], [142.086487, 21110.654297], [143.085312, 60326.691406], [145.100906, 194024.578125], [147.116531, 394018.5], [149.095993, 42268.539062], [149.132278, 276954.5625], [150.05481, 24738.037109], [151.111938, 22794.830078], [155.084976, 30270.628906], [156.064713, 32898.515625], [157.100433, 96824.507812], [158.080719, 216188.9375], [159.116577, 293755.09375], [161.132034, 322696.875], [163.11142, 138885.15625], [163.147659, 187389.171875], [166.122025, 19529.046875], [169.10083, 54608.714844], [171.116623, 118184.046875], [172.097, 24119.914062], [173.13237, 151218.015625], [175.112213, 91120.851562], [175.147797, 319043.6875], [177.112137, 30309.332031], [177.126709, 252649.375], [183.116791, 63798.464844], [184.096436, 18345.294922], [185.13205, 145301.453125], [186.136246, 18619.136719], [187.147903, 146778.640625], [189.127518, 81320.023438], [189.163513, 123139.015625], [191.142761, 63677.953125], [195.076141, 174522.875], [197.131958, 83874.65625], [199.147385, 153099.859375], [201.163422, 356406.9375], [201.181503, 27236.707031], [202.085663, 33014.359375], [203.142853, 39725.429688], [203.179459, 52137.148438], [209.132629, 26204.921875], [210.112823, 19679.609375], [211.147293, 174518.25], [212.127228, 31768.371094], [213.162872, 164753.421875], [214.142395, 17151.931641], [215.178955, 241968.734375], [217.158356, 32516.757812], [223.146133, 19020.416016], [225.162735, 82404.132812], [226.143616, 22239.962891], [227.179169, 70069.140625], [229.158127, 62311.792969], [229.194748, 54321.582031], [231.173279, 48866.839844], [232.131836, 16881.720703], [234.148911, 34152.617188], [238.142715, 73820.820312], [239.179047, 144031.171875], [240.156143, 16310.513672], [241.19458, 63779.796875], [243.174423, 34260.71875], [243.20993, 44785.644531], [246.148315, 20758.859375], [251.178131, 20961.464844], [252.159286, 78193.476562], [253.195023, 45450.097656], [254.202194, 100135.984375], [255.2108, 56400.078125], [257.189941, 77462.195312], [264.158875, 24259.634766], [265.193756, 35560.722656], [269.225677, 15940.805664], [278.175842, 17388.578125], [279.211304, 30848.759766], [285.258118, 40722.910156], [288.192932, 18051.289062], [293.22525, 29367.568359], [295.241821, 136843.75], [297.224976, 26955.621094], [297.257172, 145276.484375], [304.191711, 23727.658203], [311.272644, 59304.207031], [314.208801, 19742.585938], [318.204712, 23794.767578], [321.256805, 547987.4375], [332.222473, 24099.193359], [337.250427, 78681.929688], [339.267517, 784542.25], [368.294067, 275031.59375], [396.288971, 814122.5], [414.299408, 2620019.0], [432.309998, 151736.21875], [443.341583, 21725.365234], [458.302582, 28918.755859], [461.352997, 110062.484375], [466.089447, 18089.474609], [475.330353, 46203.675781], [476.314789, 118949.382812], [494.326385, 221268.890625], [507.356842, 151480.953125], [515.325989, 262364.875], [533.336548, 1272428.625], [533.399719, 20771.0], [533.420898, 24761.044922], [551.346558, 686502.375], [590.440186, 55338.90625], [608.448242, 74871.78125], [626.459778, 385371.40625]], "ms2_explained_intensity": 0.9538}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "652.394000", "EXACTMASS": "651.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O7/c1-20(4-9-32(43)39-19-33(44)45)26-6-7-27-34-28(11-13-37(26,27)3)36(2)12-10-23(15-22(36)16-31(34)42)40-30(35(46)47)14-21-18-38-29-8-5-24(41)17-25(21)29/h5,8,17-18,20,22-23,26-28,30-31,34,38,40-42H,4,6-7,9-16,19H2,1-3H3,(H,39,43)(H,44,45)(H,46,47)/t20-,22+,23?,26-,27+,28+,30+,31-,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357464", "EXTRACTSCAN": "376", "SCANS": "36", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "36", "FORMULA": "C37H53N3O7", "INCHIAUX": "ABOXPKXXIREGIG-WCWAOOTESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0udi-1980001000-ecd6d420850514f2ce86"}, "peaks": [[54.254959, 21079.628906], [55.054939, 32492.294922], [55.823528, 22456.078125], [65.227814, 22329.246094], [67.054832, 70163.4375], [69.070419, 41327.144531], [72.488182, 101132.351562], [75.404984, 21752.392578], [76.039871, 287944.125], [79.054832, 104615.390625], [81.070412, 219088.03125], [82.40947, 23643.253906], [83.049591, 27087.644531], [83.085968, 62165.160156], [85.065063, 22877.960938], [90.132957, 23753.585938], [91.054413, 120318.445312], [92.547867, 58633.945312], [92.554138, 86977.703125], [93.070374, 236339.46875], [95.085953, 268585.0625], [97.779633, 27312.082031], [99.09304, 27433.085938], [105.070007, 235956.109375], [107.079079, 31880.367188], [107.085793, 401207.1875], [107.092491, 50084.457031], [109.10128, 180059.296875], [112.075249, 37192.207031], [117.069893, 46663.992188], [119.085571, 300284.28125], [120.080437, 32465.865234], [121.10125, 305911.9375], [123.080307, 41723.570312], [123.11689, 57298.355469], [125.095932, 29233.761719], [129.070053, 38113.464844], [131.085312, 144140.390625], [132.080612, 76187.476562], [133.091156, 39307.179688], [133.101059, 489544.6875], [134.059891, 500948.3125], [135.08017, 50600.703125], [135.116608, 350891.8125], [137.095947, 33722.378906], [143.085236, 80421.390625], [145.100998, 215580.9375], [146.059738, 93675.953125], [147.116592, 446409.125], [148.07547, 772804.4375], [149.132202, 320699.09375], [151.110519, 33408.164062], [154.388138, 28959.482422], [155.085205, 33848.789062], [156.065659, 48819.761719], [157.100739, 112962.9375], [158.060455, 165624.125], [158.080872, 286838.34375], [159.067703, 46348.144531], [159.116653, 330252.90625], [160.039368, 29524.755859], [160.075287, 498556.125], [160.088272, 30008.246094], [161.095444, 30642.765625], [161.132324, 408590.0], [162.054611, 2361141.5], [163.111282, 256675.296875], [163.147812, 92478.679688], [167.153366, 28188.351562], [169.10051, 45811.851562], [171.11676, 100535.359375], [173.132202, 164242.0], [175.086685, 150399.640625], [175.111511, 141239.890625], [175.147888, 378665.78125], [177.12706, 403595.0625], [183.116562, 40230.101562], [185.132385, 104121.554688], [186.054855, 246863.375], [187.147491, 105195.992188], [189.127228, 171527.90625], [189.163757, 94916.929688], [191.073563, 25593.646484], [191.142426, 106708.609375], [192.101776, 31638.039062], [197.131317, 62161.058594], [199.147278, 100724.75], [201.163071, 310987.125], [203.142288, 51013.03125], [203.179352, 52610.070312], [204.065201, 7054038.5], [211.147476, 101358.929688], [213.164474, 124599.460938], [215.178848, 162940.140625], [217.158157, 79985.945312], [221.091644, 2521772.75], [225.163055, 57397.386719], [226.143341, 33397.121094], [227.179703, 44693.207031], [229.158707, 93579.070312], [229.195358, 53898.539062], [231.173828, 46683.246094], [233.104858, 24694.810547], [238.143311, 79636.929688], [239.178833, 82887.40625], [243.173645, 31780.644531], [243.210648, 43431.378906], [245.18869, 28007.320312], [250.143448, 29831.767578], [252.159012, 95965.085938], [257.189606, 73720.179688], [280.091766, 27808.103516], [297.255768, 36787.15625], [321.256683, 205814.984375], [332.220734, 57735.863281], [339.267792, 338392.40625], [414.300018, 359911.5], [449.337372, 47123.992188], [487.314972, 172593.953125], [503.493408, 27569.650391], [505.324829, 69576.796875], [591.214661, 33982.597656], [634.390564, 127376.492188], [652.393494, 1617008.125], [653.403503, 30983.947266]], "ms2_explained_intensity": 0.921}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "652.394000", "EXACTMASS": "651.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O7/c1-20(4-9-32(43)39-19-33(44)45)26-6-7-27-34-28(11-13-37(26,27)3)36(2)12-10-23(15-22(36)16-31(34)42)40-30(35(46)47)14-21-18-38-29-8-5-24(41)17-25(21)29/h5,8,17-18,20,22-23,26-28,30-31,34,38,40-42H,4,6-7,9-16,19H2,1-3H3,(H,39,43)(H,44,45)(H,46,47)/t20-,22+,23?,26-,27+,28+,30+,31-,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357465", "EXTRACTSCAN": "377", "SCANS": "37", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "37", "FORMULA": "C37H53N3O7", "INCHIAUX": "ABOXPKXXIREGIG-WCWAOOTESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0udi-1970102000-c034babe8064fe08cf3e"}, "peaks": [[54.145771, 7248.544434], [54.453449, 3997.791992], [56.88768, 3529.099365], [59.938229, 3792.462158], [67.054817, 10898.418945], [69.070389, 5079.898926], [70.388321, 4012.522705], [70.486679, 4962.512695], [72.488228, 21882.478516], [76.039993, 44466.390625], [79.054626, 16819.757812], [81.070534, 41302.539062], [83.085823, 5200.576172], [84.493469, 4413.95166], [85.0653, 5051.415527], [90.628433, 4848.810059], [91.054443, 16633.373047], [92.550827, 48921.605469], [93.070419, 42929.816406], [95.085876, 44579.777344], [105.070152, 43518.742188], [106.065582, 5484.387207], [107.085777, 68389.828125], [109.101433, 25283.515625], [115.054314, 5223.79248], [117.069733, 7093.817871], [119.085648, 47594.515625], [121.101219, 49901.953125], [123.116508, 5382.428711], [129.069656, 5741.835938], [130.064957, 12484.28418], [131.049179, 6842.555664], [131.068817, 4942.134766], [131.085495, 24616.847656], [132.080429, 17707.259766], [133.052399, 5730.307129], [133.064453, 7838.00293], [133.100952, 68814.703125], [134.059875, 90949.375], [135.080017, 7090.893066], [135.11673, 52244.414062], [143.08519, 18099.835938], [144.093262, 6205.395996], [145.100906, 48061.234375], [146.059448, 23802.037109], [147.116684, 77607.710938], [148.0755, 170868.5625], [148.087311, 8637.566406], [149.095383, 8136.598145], [149.132538, 51430.175781], [151.110901, 8666.014648], [156.065109, 11215.509766], [157.100998, 24914.091797], [158.059921, 32700.900391], [158.080612, 53299.042969], [158.093582, 7212.739258], [159.067337, 11710.058594], [159.116714, 52887.066406], [160.07547, 96949.859375], [160.088608, 6780.58252], [161.094894, 7084.049316], [161.13205, 65462.648438], [162.054657, 413082.5625], [162.074814, 7060.047363], [163.111343, 37071.210938], [163.147858, 17280.835938], [169.100388, 6423.12793], [171.116348, 19103.855469], [173.096283, 5547.419434], [173.132385, 25812.962891], [175.087112, 29810.904297], [175.111145, 18306.3125], [175.147644, 57193.238281], [176.07045, 6402.275391], [177.12706, 78700.945312], [183.116486, 11795.543945], [185.131668, 26292.386719], [186.054382, 41185.554688], [187.147751, 30340.373047], [189.126938, 19685.716797], [189.163422, 15308.875977], [191.142792, 14264.476562], [192.101517, 10850.039062], [199.14769, 24182.958984], [201.162918, 47667.1875], [203.142761, 11494.55957], [204.065201, 1194701.5], [209.131958, 9181.837891], [211.14769, 21275.427734], [212.128128, 6729.578613], [213.163513, 19999.599609], [215.178574, 26989.072266], [217.15744, 6354.059082], [221.091568, 318719.28125], [223.146683, 7205.490723], [225.163116, 13792.307617], [227.143616, 7288.46582], [227.177597, 9252.847656], [229.158493, 14476.200195], [229.194412, 7941.71582], [231.173965, 6059.787598], [238.143539, 14212.879883], [239.179001, 12835.325195], [241.193817, 7377.900391], [243.174347, 10125.557617], [252.158127, 14915.52832], [257.188934, 7813.590332], [264.159576, 10501.744141], [272.002686, 5140.494141], [295.207092, 5106.686523], [295.241394, 7289.45166], [306.203979, 7398.030762], [321.256195, 23350.294922], [332.223389, 9310.888672], [337.253052, 10077.27832], [339.267487, 39815.648438], [412.28299, 14341.530273], [414.2995, 53335.101562], [431.328003, 32830.234375], [441.311981, 11022.270508], [449.337006, 34563.746094], [487.316132, 117184.046875], [505.324921, 7532.32373], [634.382385, 117098.429688], [652.393799, 418103.65625], [653.389526, 7373.33252], [665.849854, 5848.509766]], "ms2_explained_intensity": 0.8992}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "652.395000", "EXACTMASS": "651.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O7/c1-20(4-9-32(43)39-19-33(44)45)26-6-7-27-34-28(11-13-37(26,27)3)36(2)12-10-23(15-22(36)16-31(34)42)40-30(35(46)47)14-21-18-38-29-8-5-24(41)17-25(21)29/h5,8,17-18,20,22-23,26-28,30-31,34,38,40-42H,4,6-7,9-16,19H2,1-3H3,(H,39,43)(H,44,45)(H,46,47)/t20-,22+,23?,26-,27+,28+,30+,31-,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357466", "EXTRACTSCAN": "378", "SCANS": "38", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "38", "FORMULA": "C37H53N3O7", "INCHIAUX": "ABOXPKXXIREGIG-WCWAOOTESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0udi-0950001000-a765b0211b4df589452a"}, "peaks": [[55.054901, 21497.373047], [67.054939, 29783.294922], [72.488129, 71209.65625], [76.039917, 157081.890625], [79.054764, 28481.863281], [81.066483, 11422.97168], [81.070389, 105524.554688], [83.085777, 30284.486328], [91.054604, 49020.578125], [92.550842, 90854.945312], [93.070343, 124174.859375], [95.049469, 10865.271484], [95.085899, 138887.3125], [96.877853, 10447.445312], [103.054619, 15055.811523], [105.070099, 122658.859375], [107.085716, 172342.625], [109.064941, 12083.758789], [109.076408, 17888.517578], [109.101562, 93432.695312], [111.080727, 12622.970703], [112.076157, 16828.082031], [114.054779, 30042.048828], [115.054199, 32345.359375], [117.05764, 15118.728516], [117.069969, 27124.169922], [119.085579, 168475.140625], [120.080681, 44663.511719], [121.101196, 175038.796875], [123.080467, 13150.483398], [123.116722, 25541.669922], [128.106293, 11931.65332], [129.069916, 16425.380859], [129.606232, 10169.756836], [130.065216, 17096.986328], [131.049072, 15922.373047], [131.085236, 74586.359375], [132.080673, 53836.449219], [132.97435, 10848.567383], [133.052078, 18931.142578], [133.064178, 13728.044922], [133.100937, 207893.015625], [134.059875, 375068.53125], [135.116638, 154480.875], [137.095596, 14833.572266], [138.091125, 14697.897461], [143.085358, 38487.296875], [145.100952, 134500.21875], [145.133591, 32452.191406], [146.05986, 31774.867188], [147.116592, 237403.984375], [148.075424, 1344121.5], [149.095703, 27400.910156], [149.132248, 136112.09375], [150.132629, 10830.078125], [155.085007, 20685.685547], [156.06514, 39526.929688], [156.093048, 14329.553711], [157.100998, 69351.96875], [158.059891, 111982.515625], [158.080719, 132425.203125], [159.067871, 43197.4375], [159.116669, 166162.734375], [160.062653, 24531.626953], [160.075439, 317684.8125], [161.09494, 21253.589844], [161.132187, 189411.890625], [162.054626, 1443800.125], [163.111313, 108915.789062], [163.147491, 76757.96875], [165.126816, 19782.511719], [169.100815, 49301.5625], [171.116684, 56422.703125], [173.132385, 76675.976562], [175.086502, 104236.398438], [175.111389, 79024.03125], [175.147583, 114529.5625], [177.127075, 129992.773438], [183.116562, 49207.660156], [183.230621, 11655.449219], [185.132431, 68689.929688], [186.054657, 134775.09375], [187.111053, 16276.59375], [187.147614, 69777.03125], [189.126953, 75692.828125], [189.163315, 47395.664062], [191.142578, 45723.765625], [195.869659, 11744.597656], [197.132965, 39002.253906], [199.147781, 65731.914062], [201.163422, 132815.453125], [203.143555, 40193.089844], [204.065231, 3446715.25], [205.069122, 13950.577148], [209.132706, 14354.705078], [211.148392, 83222.265625], [212.102859, 11920.808594], [212.128601, 11091.960938], [213.163376, 44301.597656], [215.143784, 11559.032227], [215.179138, 86508.296875], [217.159103, 22461.335938], [217.195312, 18849.910156], [221.091675, 698064.3125], [225.163025, 44387.773438], [227.143539, 14404.717773], [227.178131, 31093.787109], [229.158234, 49788.257812], [229.193268, 19501.705078], [231.173965, 21750.738281], [238.143555, 37027.027344], [239.17897, 47973.453125], [241.130432, 17923.353516], [241.193604, 27576.90625], [243.173172, 26145.246094], [243.210144, 24052.783203], [250.142822, 25703.960938], [252.159653, 24928.298828], [257.18869, 25604.904297], [264.15918, 27684.275391], [295.241516, 18219.542969], [297.256897, 13959.869141], [304.188599, 16825.222656], [311.23645, 13868.198242], [311.272461, 13597.189453], [319.241119, 24976.357422], [321.256256, 106319.859375], [337.250275, 26048.246094], [339.268311, 122774.421875], [360.227936, 12005.084961], [412.282196, 53071.484375], [414.298767, 102899.148438], [431.322266, 14969.006836], [487.315857, 144560.5], [505.326111, 81741.445312], [533.356567, 22128.867188], [606.392273, 16385.712891], [634.380981, 62280.800781], [652.394165, 1301774.375], [672.4328, 17980.820312]], "ms2_explained_intensity": 0.9007}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.404000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O6/c1-20(8-11-27(36)34-19-29(39)40)23-9-10-24-30-25(13-15-32(23,24)3)31(2)14-12-22(17-21(31)18-26(30)35)33-16-6-4-5-7-28(37)38/h20-26,30,33,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22?,23-,24+,25+,26-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357467", "EXTRACTSCAN": "379", "SCANS": "39", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "39", "FORMULA": "C32H54N2O6", "INCHIAUX": "KCSVZLQSSVPZTA-AHQMVXLNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03di-2910040000-ec8b30430bd8b4833e6f"}, "peaks": [[55.055012, 30255.962891], [60.59882, 15946.494141], [62.596882, 35452.3125], [62.60038, 262625.8125], [67.054787, 66722.101562], [69.070648, 111718.476562], [73.355263, 15129.479492], [76.039871, 209276.03125], [76.46051, 13781.428711], [76.784286, 13601.318359], [79.054817, 153384.359375], [80.037979, 14779.819336], [80.810371, 13939.922852], [81.07045, 240244.46875], [82.818108, 12967.583984], [83.085991, 56498.765625], [84.081291, 241327.65625], [85.065063, 27472.591797], [89.102142, 15767.816406], [91.054489, 93088.367188], [92.550056, 125239.554688], [93.070297, 214506.875], [93.079163, 15219.942383], [95.08036, 19528.683594], [95.085907, 291964.25], [96.080917, 59567.570312], [97.065109, 69422.023438], [99.044594, 16992.84375], [101.10743, 18176.255859], [105.070068, 228926.703125], [107.078941, 29695.892578], [107.085663, 338691.75], [109.064507, 20844.896484], [109.101379, 153507.5], [112.075851, 20197.863281], [114.083252, 25902.607422], [114.091499, 770816.5625], [114.097519, 16678.222656], [115.075493, 73549.546875], [117.069878, 47164.097656], [119.085609, 271751.90625], [121.092903, 29882.353516], [121.101311, 332522.34375], [123.1166, 50714.097656], [125.096046, 29713.529297], [126.091362, 75903.703125], [129.102142, 396759.875], [130.086044, 88243.210938], [131.085327, 91389.132812], [132.065445, 43618.027344], [132.101791, 1621911.375], [133.101044, 336427.3125], [135.079651, 25812.804688], [135.116653, 380029.8125], [140.847885, 15419.485352], [143.085327, 46379.542969], [145.100922, 181732.640625], [147.116638, 367978.34375], [149.09639, 37867.097656], [149.132294, 339571.8125], [151.112122, 17932.828125], [153.101028, 18669.009766], [155.08551, 37175.089844], [156.065063, 20555.865234], [156.080933, 37856.402344], [157.100998, 74508.546875], [158.080948, 237912.53125], [159.078949, 18824.285156], [159.116516, 234247.390625], [161.095734, 24332.546875], [161.132141, 352526.875], [163.11145, 168920.890625], [163.147736, 162558.8125], [169.101181, 57573.429688], [171.115692, 117000.414062], [172.096649, 60251.644531], [173.132355, 149132.8125], [175.111816, 89549.804688], [175.147812, 269523.21875], [177.127121, 436860.875], [177.163483, 16524.046875], [181.122955, 18842.296875], [183.116882, 50427.945312], [184.09613, 18919.511719], [185.132339, 74143.726562], [187.14827, 83604.757812], [189.123383, 645070.125], [189.162704, 77811.742188], [191.142899, 106203.867188], [195.137589, 38100.050781], [197.131897, 39723.785156], [199.147415, 84271.382812], [201.16333, 264213.9375], [203.142685, 49201.761719], [203.179764, 21042.279297], [211.147797, 71677.125], [212.127884, 20665.054688], [213.163315, 74477.140625], [215.178665, 151990.640625], [217.194916, 25015.753906], [225.163513, 46308.308594], [227.178467, 41625.179688], [229.158951, 59786.574219], [229.195358, 46898.128906], [231.17453, 31082.255859], [238.143616, 58933.929688], [239.178833, 56047.667969], [241.194839, 30042.791016], [243.173676, 35705.910156], [243.210876, 53339.671875], [245.190506, 25032.728516], [252.159241, 36993.027344], [255.21315, 19352.441406], [257.189392, 56378.523438], [264.160095, 21447.9375], [265.195221, 24865.195312], [266.176056, 19035.208984], [295.24176, 19640.933594], [297.257446, 27994.181641], [306.209412, 27275.326172], [321.256744, 156759.265625], [339.267914, 149840.734375], [357.278046, 43234.402344], [401.095978, 18576.794922], [414.298706, 143879.921875], [545.399475, 396942.625], [563.405212, 5292422.5], [564.40448, 24442.009766]], "ms2_explained_intensity": 0.6992}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.405000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O6/c1-20(8-11-27(36)34-19-29(39)40)23-9-10-24-30-25(13-15-32(23,24)3)31(2)14-12-22(17-21(31)18-26(30)35)33-16-6-4-5-7-28(37)38/h20-26,30,33,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22?,23-,24+,25+,26-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357468", "EXTRACTSCAN": "380", "SCANS": "40", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "40", "FORMULA": "C32H54N2O6", "INCHIAUX": "KCSVZLQSSVPZTA-AHQMVXLNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03di-2900070000-13f499ec679267312b6d"}, "peaks": [[50.507641, 25761.222656], [57.5882, 37437.222656], [60.044899, 42154.320312], [60.599159, 98667.65625], [62.600399, 465088.03125], [67.054932, 91106.734375], [68.674622, 34474.09375], [69.070358, 107769.695312], [76.036522, 30192.1875], [76.039909, 310371.65625], [78.739388, 32267.914062], [79.054626, 167667.46875], [81.070511, 332367.90625], [83.085892, 79332.921875], [84.081329, 420526.21875], [84.947708, 30794.066406], [88.0401, 215174.265625], [91.054657, 128463.9375], [92.553123, 226321.65625], [93.070419, 330562.40625], [95.049438, 43632.519531], [95.085922, 463660.25], [96.080856, 72571.117188], [97.064957, 59042.625], [99.044327, 35731.96875], [105.070023, 298919.71875], [107.085823, 466995.125], [109.101402, 290845.34375], [114.09156, 788356.8125], [115.075409, 149610.546875], [119.08567, 348667.53125], [121.101181, 455885.84375], [123.11615, 48976.488281], [126.091393, 120139.773438], [129.102127, 610455.125], [130.086472, 190327.03125], [131.085312, 194951.625], [132.093948, 35108.578125], [132.101776, 1838691.875], [133.101135, 637785.625], [135.116638, 585237.875], [140.847839, 35647.058594], [143.085205, 87056.09375], [145.100723, 259012.546875], [147.116684, 489643.53125], [149.096008, 45011.535156], [149.132324, 361232.8125], [157.101105, 85525.382812], [158.080902, 230146.671875], [159.116562, 384027.28125], [161.096558, 59059.164062], [161.131989, 418306.71875], [163.111923, 201044.21875], [163.147873, 152388.0625], [171.115906, 127856.890625], [172.096069, 85777.015625], [173.132385, 207739.828125], [175.111267, 119945.078125], [175.147736, 340405.46875], [177.127106, 441638.53125], [185.132355, 74312.367188], [187.148148, 120945.15625], [189.123123, 885228.75], [189.163574, 118643.804688], [191.143173, 58780.246094], [195.137695, 85272.6875], [199.147629, 101644.578125], [201.163498, 254418.953125], [203.179153, 81265.023438], [211.147888, 60897.382812], [212.336166, 40362.742188], [213.163864, 104388.710938], [215.179886, 154367.46875], [225.163956, 59870.355469], [227.179459, 52197.480469], [229.159485, 72590.304688], [237.164261, 51106.144531], [238.142487, 54131.503906], [239.17804, 57675.398438], [241.194839, 72064.8125], [243.210663, 38743.441406], [252.159317, 53980.25], [321.25824, 86818.765625], [339.269012, 141388.625], [347.273346, 62462.140625], [357.275726, 72632.796875], [365.283447, 94460.945312], [377.281494, 52445.800781], [414.300476, 100410.78125], [415.990936, 45411.644531], [417.020538, 42692.511719], [440.314789, 290600.25], [537.798523, 38429.84375], [545.309204, 93249.570312], [545.393555, 2011921.0], [563.404541, 8471257.0], [564.410706, 59087.753906]], "ms2_explained_intensity": 0.6662}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "620.426000", "EXACTMASS": "619.42", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C34H57N3O7/c1-20(8-11-29(40)36-19-30(41)42)24-9-10-25-31-26(13-15-34(24,25)4)33(3)14-12-23(17-22(33)18-28(31)39)35-16-6-5-7-27(32(43)44)37-21(2)38/h20,22-28,31,35,39H,5-19H2,1-4H3,(H,36,40)(H,37,38)(H,41,42)(H,43,44)/t20-,22+,23?,24-,25+,26+,27+,28-,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357469", "EXTRACTSCAN": "381", "SCANS": "41", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "41", "FORMULA": "C34H57N3O7", "INCHIAUX": "UQKUSKUQHBBWST-FOBMYPKPSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][#C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00dr-2900004000-4e1a39627ee3f3445868"}, "peaks": [[53.039261, 14555.230469], [55.054901, 28627.488281], [63.377399, 16286.839844], [66.93161, 15293.224609], [66.934723, 54375.761719], [67.054657, 41570.304688], [68.936012, 219546.796875], [69.070374, 35305.410156], [70.786812, 18371.650391], [76.039917, 174452.5], [79.054527, 69692.578125], [81.070488, 178110.5], [83.085831, 44275.929688], [84.081284, 1068450.75], [85.065201, 35603.867188], [86.096748, 14962.270508], [91.054337, 62958.863281], [92.547684, 33897.148438], [92.55394, 87083.203125], [93.070343, 183916.0], [95.049507, 27818.244141], [95.085899, 224718.890625], [101.107292, 63023.988281], [105.070099, 162684.671875], [107.085602, 273085.1875], [109.101418, 87111.585938], [112.07563, 59052.042969], [117.069908, 42177.015625], [119.085701, 243372.875], [120.607918, 15142.723633], [121.101242, 274032.9375], [123.080467, 30841.705078], [123.116592, 22198.701172], [126.091301, 177351.4375], [128.070419, 23449.904297], [129.102158, 1387032.125], [129.110748, 22450.638672], [130.086243, 453379.46875], [131.085495, 104813.5], [133.100952, 323684.78125], [135.081039, 22119.761719], [135.116577, 253523.296875], [137.095444, 25185.681641], [143.085205, 56738.578125], [145.100739, 183249.484375], [145.133514, 40865.984375], [147.115921, 304850.375], [149.096512, 22168.251953], [149.132385, 209496.234375], [153.102005, 136579.15625], [154.085175, 26726.699219], [155.084732, 23869.025391], [156.06517, 23503.25], [157.10083, 55284.867188], [158.080887, 147343.765625], [159.116486, 227008.828125], [161.13208, 248519.03125], [163.111023, 165860.53125], [163.147842, 113721.960938], [169.100571, 41650.933594], [171.112915, 181396.78125], [172.096634, 188383.234375], [173.131821, 86965.367188], [175.111755, 93693.445312], [175.147888, 179476.34375], [177.112656, 28021.476562], [177.127136, 333502.25], [177.877121, 18315.960938], [183.116241, 37712.523438], [184.096848, 21795.611328], [185.13179, 64847.417969], [187.14711, 84315.359375], [189.123108, 2479362.25], [189.161057, 53442.628906], [191.143204, 51251.234375], [197.132477, 44267.578125], [199.147141, 65500.671875], [201.163605, 208200.59375], [203.143372, 38128.625], [211.148514, 52556.972656], [213.162949, 66953.3125], [215.178467, 138352.078125], [217.15892, 37761.902344], [225.163162, 41795.375], [227.139755, 25658.853516], [227.180191, 31851.982422], [229.158875, 42334.773438], [231.174667, 29853.759766], [231.236221, 19091.691406], [238.1427, 30685.230469], [239.17836, 75976.960938], [241.194702, 22696.427734], [243.173965, 24488.578125], [243.210648, 21292.857422], [252.158813, 37048.277344], [257.189545, 41461.351562], [278.176636, 19290.25], [281.673492, 20842.296875], [297.253967, 22119.517578], [321.257233, 92957.3125], [339.268768, 106099.46875], [397.615295, 18465.638672], [414.298309, 65979.882812], [584.975098, 21247.783203], [602.415588, 926334.8125], [620.425659, 4017768.25]], "ms2_explained_intensity": 0.7564}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "620.426000", "EXACTMASS": "619.42", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C34H57N3O7/c1-20(8-11-29(40)36-19-30(41)42)24-9-10-25-31-26(13-15-34(24,25)4)33(3)14-12-23(17-22(33)18-28(31)39)35-16-6-5-7-27(32(43)44)37-21(2)38/h20,22-28,31,35,39H,5-19H2,1-4H3,(H,36,40)(H,37,38)(H,41,42)(H,43,44)/t20-,22+,23?,24-,25+,26+,27+,28-,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357470", "EXTRACTSCAN": "382", "SCANS": "42", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "42", "FORMULA": "C34H57N3O7", "INCHIAUX": "UQKUSKUQHBBWST-FOBMYPKPSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][#C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-3900005000-9edae058ca2b3f6ea995"}, "peaks": [[51.408039, 11176.618164], [54.33897, 12656.560547], [60.41317, 13989.679688], [63.777969, 13004.650391], [66.934937, 64031.3125], [67.054817, 59566.308594], [68.932228, 19980.042969], [68.936127, 171590.3125], [69.070442, 29345.767578], [74.852592, 14886.195312], [76.03997, 124695.8125], [77.84375, 14975.989258], [79.054604, 36672.03125], [81.070473, 151094.34375], [83.085869, 25534.927734], [83.648521, 13113.160156], [84.076172, 28840.09375], [84.081337, 909379.5], [84.085808, 13034.322266], [84.086662, 20654.169922], [84.864418, 13562.268555], [85.065033, 31636.431641], [91.054573, 49293.925781], [92.548698, 56785.015625], [92.555061, 44066.945312], [93.070328, 143766.359375], [95.086037, 172774.578125], [101.107643, 41367.25], [102.091988, 17025.552734], [105.070221, 143277.5], [107.085693, 166605.515625], [109.101349, 90253.023438], [112.07576, 38191.625], [117.070198, 18003.279297], [119.085663, 174758.90625], [121.101433, 167834.109375], [123.105667, 15497.353516], [123.116951, 31191.855469], [126.091454, 142972.984375], [128.070755, 37688.835938], [129.102173, 1089705.375], [130.086182, 312546.5], [131.085373, 92903.179688], [133.101334, 169973.328125], [135.116669, 145424.90625], [137.0961, 20870.404297], [143.085342, 51820.65625], [145.100983, 143017.6875], [147.081238, 16430.751953], [147.116211, 216398.140625], [149.095673, 24749.169922], [149.132278, 141442.875], [153.101974, 69268.304688], [155.084625, 26864.066406], [157.101105, 57680.878906], [158.080566, 95140.929688], [159.116501, 159789.6875], [161.132126, 178058.921875], [163.098923, 20600.478516], [163.111282, 134212.859375], [163.148026, 79157.335938], [169.101425, 39444.714844], [171.113235, 126044.1875], [172.09671, 107552.867188], [173.132889, 74675.882812], [175.111603, 71197.296875], [175.148361, 109858.960938], [177.12709, 160998.453125], [183.117325, 28783.652344], [185.132065, 56462.734375], [187.147751, 61794.5], [189.123245, 1195302.375], [189.161942, 34616.992188], [191.142807, 33918.640625], [197.132385, 29306.289062], [199.148438, 61171.574219], [201.163773, 83581.695312], [203.1427, 27113.503906], [211.147873, 37428.652344], [213.16391, 27046.646484], [215.142288, 24346.992188], [215.178864, 76016.101562], [217.15863, 20460.791016], [227.138565, 65776.710938], [227.179565, 22304.683594], [229.158951, 49930.894531], [229.19577, 32271.402344], [231.173828, 24503.8125], [238.14296, 17646.396484], [239.179428, 34724.554688], [241.196014, 22840.121094], [243.175507, 24700.091797], [243.718155, 14948.321289], [255.210541, 28495.142578], [321.257416, 59810.082031], [339.268158, 60334.570312], [414.300293, 45471.914062], [497.374481, 18085.585938], [511.276337, 18329.402344], [578.416992, 16396.398438], [602.415466, 1121682.25], [620.426025, 3077767.75]], "ms2_explained_intensity": 0.7373}, {"metadata": {"COMPOUND_NAME": "Amphetamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "567.415000", "EXACTMASS": "566.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C35H54N2O4/c1-22(10-13-31(39)36-21-32(40)41)27-11-12-28-33-29(15-17-35(27,28)4)34(3)16-14-26(19-25(34)20-30(33)38)37-23(2)18-24-8-6-5-7-9-24/h5-9,22-23,25-30,33,37-38H,10-21H2,1-4H3,(H,36,39)(H,40,41)/t22-,23?,25+,26?,27-,28+,29+,30-,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357471", "EXTRACTSCAN": "383", "SCANS": "43", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "43", "FORMULA": "C35H54N2O4", "INCHIAUX": "JFTVKOQJKDZGPR-UQVGJUIOSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-014i-2910050000-533fa02d97b0d29525ef"}, "peaks": [[55.055119, 3776.940186], [63.042439, 7682.94043], [63.046009, 51656.824219], [67.054771, 10370.722656], [69.070427, 3493.351318], [69.53714, 3335.272217], [76.039963, 44110.367188], [79.054672, 11810.779297], [81.070442, 40916.234375], [83.08596, 9517.589844], [85.065224, 4105.854492], [87.044807, 3254.065674], [91.046303, 3912.905762], [91.054703, 252670.171875], [92.553596, 12785.337891], [93.070374, 44784.578125], [94.841957, 3641.555176], [95.085983, 54692.84375], [97.10202, 4639.510742], [100.076851, 3248.327148], [105.070183, 39398.453125], [107.085732, 58760.285156], [108.565407, 2825.898682], [109.065063, 3433.017578], [109.101357, 20950.371094], [112.075897, 3977.434326], [117.06987, 9842.680664], [118.086517, 26735.853516], [119.07653, 4842.386719], [119.085617, 355561.71875], [120.08065, 7353.359375], [121.101227, 53509.003906], [123.116791, 7517.701172], [124.075378, 4188.87793], [130.065186, 32996.667969], [131.068649, 7846.793945], [131.085342, 18628.976562], [133.101013, 53175.582031], [135.081177, 5363.310059], [135.116592, 61526.25], [135.126129, 5057.915527], [136.103424, 3047.043945], [136.111893, 251897.21875], [137.096298, 6021.694824], [138.091461, 6861.15332], [143.085632, 12404.451172], [145.101181, 36717.804688], [147.116608, 64406.414062], [149.095947, 8554.75293], [149.132263, 45845.410156], [151.11116, 5342.846191], [151.699219, 3210.162354], [155.08548, 5588.28125], [156.065933, 7431.500488], [157.101425, 15189.554688], [158.081177, 39178.351562], [158.096451, 10784.076172], [159.116669, 48526.347656], [161.096039, 6659.881348], [161.132355, 50911.503906], [163.111389, 33221.335938], [163.147781, 24388.449219], [169.101242, 9796.124023], [171.116425, 16714.109375], [172.07692, 3681.258545], [173.132019, 22422.507812], [175.110947, 18315.144531], [175.147598, 41413.019531], [177.127167, 75660.476562], [183.117722, 8781.197266], [185.132309, 17796.064453], [186.052811, 3836.820801], [187.148102, 14674.52832], [189.127762, 18306.537109], [189.163681, 10276.561523], [191.143417, 11784.180664], [197.132126, 6536.503906], [199.147919, 15478.391602], [201.163483, 28435.611328], [202.086044, 23701.347656], [203.089554, 6446.258301], [203.142715, 7162.053711], [211.1483, 14529.674805], [213.163467, 9664.65918], [215.17865, 16106.405273], [225.162781, 5470.126465], [226.142685, 4069.449951], [227.179321, 6569.175293], [229.159927, 5541.569824], [229.195984, 9464.553711], [231.172699, 4532.856934], [238.143784, 6924.498047], [239.179367, 13218.282227], [239.354355, 3678.543701], [243.173828, 7075.210938], [243.209534, 4615.923828], [250.142609, 4298.665039], [252.159271, 6659.039551], [257.188141, 7971.272949], [264.160156, 3794.163086], [265.193787, 4149.03125], [321.258209, 18903.908203], [339.267365, 20049.324219], [372.803467, 3680.162109], [372.855408, 4037.015137], [375.23584, 4359.515625], [414.302612, 10210.244141], [549.40979, 38360.335938], [567.415405, 951818.75]], "ms2_explained_intensity": 0.6955}, {"metadata": {"COMPOUND_NAME": "Amphetamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "567.415000", "EXACTMASS": "566.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C35H54N2O4/c1-22(10-13-31(39)36-21-32(40)41)27-11-12-28-33-29(15-17-35(27,28)4)34(3)16-14-26(19-25(34)20-30(33)38)37-23(2)18-24-8-6-5-7-9-24/h5-9,22-23,25-30,33,37-38H,10-21H2,1-4H3,(H,36,39)(H,40,41)/t22-,23?,25+,26?,27-,28+,29+,30-,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357472", "EXTRACTSCAN": "384", "SCANS": "44", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "44", "FORMULA": "C35H54N2O4", "INCHIAUX": "JFTVKOQJKDZGPR-UQVGJUIOSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-014i-3910050000-592ab922164b60b3f754"}, "peaks": [[51.107059, 2491.67627], [55.054989, 4735.381836], [63.042549, 9036.852539], [63.04615, 31381.255859], [66.552063, 2767.925293], [67.054817, 8465.571289], [69.070648, 3325.123535], [69.97242, 2982.060791], [76.039963, 28906.132812], [77.916267, 2717.885254], [78.629021, 2733.300537], [79.054848, 7848.735352], [81.070343, 16820.132812], [83.086304, 5295.276367], [89.455421, 3315.605957], [91.048943, 7692.435059], [91.054733, 171871.078125], [92.549057, 12712.974609], [92.555359, 7070.855957], [93.070457, 24004.734375], [95.085922, 27999.234375], [97.065033, 3733.667236], [103.054649, 5441.13623], [103.290848, 2914.241943], [104.071182, 8294.411133], [105.070236, 28589.371094], [107.0858, 31715.488281], [109.101486, 17614.003906], [110.071274, 3202.60083], [114.590622, 3014.61377], [117.070267, 4705.539551], [119.08567, 197366.921875], [120.080872, 54365.296875], [120.089233, 4629.827637], [120.485199, 3040.388916], [121.101357, 40160.152344], [123.068199, 4455.779785], [123.080727, 3857.852051], [123.11721, 5491.256348], [124.075996, 4150.07959], [127.288254, 2877.70166], [130.065048, 11652.194336], [131.085907, 14551.474609], [132.671036, 3145.056396], [133.101044, 40452.796875], [134.105713, 3946.122559], [135.116821, 29804.322266], [136.076096, 5282.350586], [136.111893, 96466.039062], [136.121887, 3754.56665], [138.091049, 17413.841797], [143.085785, 10682.458984], [145.100967, 25633.917969], [147.080643, 4106.34082], [147.116577, 44678.3125], [148.357925, 3133.068848], [149.09613, 5677.327637], [149.132324, 23397.921875], [150.091156, 3495.666992], [155.086472, 5067.228027], [156.065811, 8700.058594], [157.101578, 14092.758789], [158.08165, 34079.910156], [158.095581, 5807.131836], [159.11644, 38272.34375], [161.096359, 5251.579102], [161.132111, 30777.595703], [162.966263, 3041.902832], [163.111603, 19926.597656], [163.148483, 11640.142578], [165.126129, 3841.298828], [168.591202, 3127.521973], [169.101959, 9332.761719], [171.117218, 12265.93457], [173.133148, 14075.897461], [175.111145, 17246.029297], [175.148895, 13991.861328], [177.126938, 30493.935547], [183.117035, 9459.109375], [185.133041, 9104.799805], [187.148727, 12127.554688], [189.127197, 15329.692383], [189.163605, 5675.07666], [191.143829, 6299.291016], [197.133057, 6924.646484], [199.1483, 15511.27832], [201.163956, 23586.660156], [202.087143, 8635.652344], [203.143814, 5577.270508], [207.886383, 3272.049561], [209.13385, 7859.945801], [211.148499, 14055.082031], [213.164368, 10753.641602], [215.180069, 13462.566406], [217.158936, 6550.111816], [217.196548, 3573.233398], [223.149963, 5269.750488], [225.164612, 9343.722656], [229.159576, 11584.673828], [229.196732, 4163.474609], [238.144379, 8827.670898], [239.179932, 10633.530273], [243.173706, 3937.435059], [252.161163, 4606.333496], [255.209076, 3121.352783], [277.19693, 4270.982422], [321.258514, 12551.370117], [332.377319, 4007.828125], [335.237762, 4200.031738], [337.25589, 6844.383789], [339.269348, 14444.165039], [342.045258, 3580.387695], [414.299408, 7513.415039], [420.599823, 4471.400879], [439.895294, 4235.015625], [442.326508, 4007.175781], [531.357788, 7127.243652], [549.362061, 24648.826172], [567.241028, 3760.404785], [567.257202, 6777.460938], [567.417419, 610752.375]], "ms2_explained_intensity": 0.6731}, {"metadata": {"COMPOUND_NAME": "Anserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "672.432000", "EXACTMASS": "671.426", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57N5O7/c1-21(5-8-30(43)39-19-32(45)46)25-6-7-26-33-27(10-13-36(25,26)3)35(2)12-9-23(15-22(35)16-29(33)42)38-14-11-31(44)40-28(34(47)48)17-24-18-37-20-41(24)4/h18,20-23,25-29,33,38,42H,5-17,19H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t21-,22+,23?,25-,26+,27+,28+,29-,33+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357473", "EXTRACTSCAN": "385", "SCANS": "45", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "45", "FORMULA": "C36H57N5O7", "INCHIAUX": "KIWNPDBCMHLBSX-FCUILEGBSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][=N][C][C][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-00dl-1970003000-ce952cd651f89da4fe9c"}, "peaks": [[50.119091, 25418.527344], [53.76796, 26646.058594], [55.05505, 69089.609375], [57.42569, 26721.810547], [61.688419, 28785.667969], [67.054893, 103360.734375], [67.525909, 30093.714844], [68.050194, 82575.179688], [69.070419, 59651.382812], [72.045067, 36563.226562], [72.713463, 133910.5], [74.312103, 29124.939453], [74.71003, 80014.539062], [74.714691, 542782.125], [76.036697, 29305.779297], [76.039948, 315936.6875], [79.054642, 119118.421875], [81.070518, 351866.09375], [82.065491, 42403.988281], [83.060959, 60260.511719], [83.086243, 91430.34375], [85.065277, 53163.992188], [88.904037, 31963.335938], [89.071442, 36201.457031], [91.054497, 187646.125], [92.551193, 255260.625], [93.070343, 423138.28125], [95.060654, 272582.5], [95.085907, 439190.25], [96.068573, 790084.3125], [96.074303, 68386.664062], [97.076309, 239430.1875], [97.101952, 47463.144531], [98.323448, 34513.597656], [102.059731, 30563.927734], [105.070091, 378765.25], [106.065201, 52590.378906], [107.060753, 42792.921875], [107.085777, 591849.1875], [109.076271, 5749747.5], [109.101143, 244663.3125], [110.071602, 112596.3125], [111.081284, 42927.808594], [112.076347, 49845.28125], [117.069977, 36970.195312], [119.085663, 607702.1875], [121.101151, 519501.5], [123.116798, 63430.542969], [124.086937, 706700.375], [125.07074, 109732.351562], [125.096184, 41132.863281], [126.102623, 2121287.75], [126.109863, 33594.085938], [131.085464, 196954.859375], [131.136581, 38100.085938], [133.101105, 578653.875], [135.055099, 148297.890625], [135.116653, 521919.3125], [137.095413, 63498.859375], [138.101761, 34548.84375], [143.085434, 117087.914062], [144.092484, 35987.207031], [145.100998, 381112.03125], [147.080093, 42954.742188], [147.11647, 558174.6875], [148.085693, 41733.738281], [149.095856, 64955.53125], [149.132217, 396777.53125], [150.102417, 548782.1875], [150.537384, 38329.921875], [151.086166, 75881.0625], [151.111206, 65036.660156], [152.081314, 111428.945312], [153.055527, 24313.275391], [153.065598, 1795292.0], [157.100876, 139812.75], [158.080917, 281922.0], [159.116547, 486871.90625], [161.096359, 40654.769531], [161.132187, 425888.875], [163.111343, 296526.84375], [163.147842, 176540.859375], [165.127487, 43800.949219], [166.097458, 240397.03125], [168.098846, 64718.875], [168.113052, 1325759.0], [169.07254, 38676.105469], [169.100983, 101534.554688], [170.092148, 4689545.5], [171.116302, 168429.703125], [173.132309, 203581.71875], [175.111511, 201537.4375], [175.147705, 389346.625], [177.127167, 601980.75], [179.128723, 262443.84375], [180.112854, 716662.0625], [180.136688, 41889.042969], [183.116745, 85298.625], [185.132599, 123010.375], [187.111664, 53648.777344], [187.148087, 154077.546875], [187.872589, 37914.710938], [189.126694, 164168.4375], [189.163895, 108155.5], [191.143433, 117923.476562], [194.092209, 491793.6875], [196.07135, 43957.691406], [197.139557, 899971.125], [199.14827, 138222.5625], [201.162842, 371962.4375], [201.178833, 37767.121094], [203.142822, 55563.4375], [206.091248, 67145.359375], [209.132111, 37007.554688], [211.148285, 149737.953125], [212.085739, 100024.0625], [212.1026, 5159187.0], [213.163284, 105211.265625], [215.178772, 182167.71875], [223.118637, 72352.054688], [224.070435, 51014.1875], [224.102646, 2842933.75], [224.126144, 39445.996094], [225.163483, 93090.25], [227.179855, 71620.867188], [229.158676, 85775.484375], [229.194946, 40305.597656], [231.175598, 53587.238281], [238.142792, 51912.820312], [239.179214, 104543.8125], [241.109589, 239395.609375], [241.128998, 13941225.0], [241.194275, 72976.125], [243.174011, 64114.519531], [252.158051, 50297.15625], [257.190887, 93735.015625], [279.142609, 62992.050781], [321.257202, 102169.382812], [324.140778, 41460.117188], [339.267761, 150076.703125], [341.290955, 37925.796875], [414.299988, 61869.902344], [443.324646, 282559.71875], [457.098267, 47716.367188], [579.390137, 71079.5], [597.404907, 50720.519531], [654.421265, 2866743.5], [655.426514, 38645.90625], [672.431946, 10114206.0], [673.432068, 87690.953125]], "ms2_explained_intensity": 0.8385}, {"metadata": {"COMPOUND_NAME": "Anserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "672.432000", "EXACTMASS": "671.426", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57N5O7/c1-21(5-8-30(43)39-19-32(45)46)25-6-7-26-33-27(10-13-36(25,26)3)35(2)12-9-23(15-22(35)16-29(33)42)38-14-11-31(44)40-28(34(47)48)17-24-18-37-20-41(24)4/h18,20-23,25-29,33,38,42H,5-17,19H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t21-,22+,23?,25-,26+,27+,28+,29-,33+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357474", "EXTRACTSCAN": "386", "SCANS": "46", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "46", "FORMULA": "C36H57N5O7", "INCHIAUX": "KIWNPDBCMHLBSX-FCUILEGBSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][=N][C][C][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-00dl-1960005000-401ac828dc0db281093d"}, "peaks": [[58.742229, 41630.113281], [66.231773, 47927.847656], [67.05481, 98122.210938], [68.050179, 93929.335938], [72.71347, 198336.140625], [74.709969, 103967.046875], [74.714661, 394082.34375], [76.039772, 208940.875], [79.054657, 102398.484375], [79.355919, 44483.070312], [80.188278, 43120.964844], [81.070473, 248497.609375], [83.060638, 64579.796875], [89.071892, 58092.953125], [91.05455, 126937.328125], [92.54921, 246856.6875], [92.555443, 85217.414062], [93.070282, 205309.046875], [95.060852, 165492.140625], [95.085876, 286922.03125], [96.068466, 447365.09375], [97.076347, 195279.296875], [102.523819, 45843.167969], [105.070137, 213966.203125], [107.085663, 336502.59375], [109.076248, 3799087.75], [109.083946, 130436.242188], [109.101303, 141591.015625], [110.071289, 96160.890625], [110.684669, 50329.429688], [112.039963, 61124.945312], [119.085617, 281365.71875], [121.101288, 262801.125], [123.116493, 60398.324219], [124.086746, 500292.03125], [125.07048, 128062.6875], [126.1026, 1170337.75], [131.085464, 135960.09375], [133.101074, 369012.25], [135.055176, 63049.0], [135.116638, 320564.1875], [143.085358, 105549.210938], [145.101242, 258917.625], [147.116547, 282954.46875], [149.132355, 197426.640625], [150.102493, 246787.765625], [151.086151, 50937.636719], [153.065567, 1152491.75], [157.100861, 96708.273438], [158.081451, 194555.296875], [159.116791, 296238.21875], [161.132217, 277062.40625], [163.111191, 141990.796875], [163.14769, 115868.679688], [166.097473, 181119.171875], [168.112976, 877524.125], [170.092117, 3110672.0], [171.116425, 78774.414062], [173.132278, 173217.484375], [175.112823, 77956.523438], [175.148056, 154545.5], [177.126953, 457162.03125], [179.130127, 122873.210938], [180.112854, 439916.15625], [185.132523, 149259.671875], [187.149307, 103950.039062], [189.127213, 120208.5], [189.164291, 51923.089844], [191.141525, 52240.855469], [194.091949, 465396.5625], [196.071838, 76887.9375], [197.13974, 533980.3125], [199.147461, 127137.523438], [201.163284, 151847.046875], [206.09259, 58155.949219], [211.148834, 105205.546875], [212.072617, 77883.296875], [212.085876, 67463.164062], [212.102615, 4604173.5], [213.163589, 86506.554688], [215.179367, 121715.390625], [224.102524, 1953905.375], [225.164902, 61012.601562], [229.194916, 55071.550781], [231.175964, 58701.089844], [241.103241, 101700.351562], [241.109055, 90615.015625], [241.128998, 6360230.0], [243.173859, 69299.414062], [267.668121, 58972.742188], [285.275391, 51292.535156], [321.258881, 75242.570312], [339.268738, 81188.664062], [443.327576, 293003.9375], [579.393188, 61365.230469], [654.335938, 60634.660156], [654.420898, 3490545.5], [672.431885, 7654778.0], [673.435242, 84620.890625]], "ms2_explained_intensity": 0.8048}, {"metadata": {"COMPOUND_NAME": "Anserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "694.413000", "EXACTMASS": "671.426", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57N5O7/c1-21(5-8-30(43)39-19-32(45)46)25-6-7-26-33-27(10-13-36(25,26)3)35(2)12-9-23(15-22(35)16-29(33)42)38-14-11-31(44)40-28(34(47)48)17-24-18-37-20-41(24)4/h18,20-23,25-29,33,38,42H,5-17,19H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t21-,22+,23?,25-,26+,27+,28+,29-,33+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357475", "EXTRACTSCAN": "387", "SCANS": "47", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "47", "FORMULA": "C36H57N5O7", "INCHIAUX": "KIWNPDBCMHLBSX-FCUILEGBSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][=N][C][C][C@][Ring2][Ring2][Ring2][Ring2][Ring1][P][C]", "SPLASH": "splash10-0006-1270329000-f163c9e3de783454caa9"}, "peaks": [[50.507679, 3103.983398], [58.834518, 2703.811035], [62.54781, 3323.489502], [70.8908, 3020.923584], [77.157089, 18763.443359], [92.548103, 6663.261719], [92.55423, 11014.96582], [98.02121, 4683.414062], [105.042389, 6231.356445], [107.085213, 3364.337158], [114.371437, 3472.050537], [127.468178, 3457.408936], [131.057861, 4156.892578], [137.205643, 3195.557373], [145.101318, 4354.60791], [172.083725, 5960.783691], [175.047882, 12992.942383], [192.07399, 82170.773438], [197.068787, 6193.303223], [204.313751, 3579.306885], [216.074432, 4120.388672], [234.084244, 116686.75], [246.084213, 96499.71875], [263.110931, 45047.929688], [266.993347, 3453.898682], [268.141418, 84324.65625], [294.120789, 12619.744141], [328.108215, 4256.123047], [372.099274, 5844.450195], [423.181793, 19485.021484], [450.300415, 18793.416016], [454.291412, 7943.245117], [458.212402, 20639.900391], [465.311676, 7513.495605], [468.199799, 5099.992188], [471.320526, 28707.003906], [483.318787, 52338.601562], [525.328003, 58662.230469], [539.272034, 24146.964844], [573.259705, 14406.40625], [617.249268, 47400.066406], [672.428711, 5481.331055], [676.405823, 10067.043945], [694.413513, 354848.71875], [695.224792, 8791.030273], [715.687622, 6234.471191]], "ms2_explained_intensity": 0.6515}, {"metadata": {"COMPOUND_NAME": "aspartame_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "726.431000", "EXACTMASS": "725.425", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C40H59N3O9/c1-23(10-13-33(45)41-22-35(48)49)27-11-12-28-36-29(15-17-40(27,28)3)39(2)16-14-26(19-25(39)20-32(36)44)42-30(21-34(46)47)37(50)43-31(38(51)52-4)18-24-8-6-5-7-9-24/h5-9,23,25-32,36,42,44H,10-22H2,1-4H3,(H,41,45)(H,43,50)(H,46,47)(H,48,49)/t23-,25+,26?,27-,28+,29+,30?,31?,32-,36+,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357476", "EXTRACTSCAN": "388", "SCANS": "48", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "48", "FORMULA": "C40H59N3O9", "INCHIAUX": "HVVXLHFBJXDCPP-UBPYMJRPSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-00ca-1950000100-94682799e59fe47490d9"}, "peaks": [[55.05481, 23618.056641], [55.187901, 17756.201172], [57.20961, 18492.541016], [58.845661, 16321.833008], [67.055038, 44289.320312], [69.070633, 23947.6875], [70.029472, 53746.574219], [76.039917, 184277.171875], [79.054863, 61414.371094], [80.714729, 69743.46875], [81.070389, 155130.75], [83.76828, 21317.236328], [88.03978, 198079.015625], [91.054771, 324983.71875], [92.551773, 121508.734375], [93.070396, 168406.015625], [95.085983, 179072.890625], [103.054688, 82360.804688], [105.070107, 197853.109375], [107.08593, 208591.734375], [109.063843, 17575.058594], [109.101189, 123888.9375], [117.069839, 24506.115234], [119.085579, 255533.875], [120.080872, 2530696.5], [121.065041, 195110.390625], [121.101303, 235241.15625], [123.080399, 23764.353516], [123.116577, 33848.414062], [125.096123, 33215.398438], [129.069931, 53909.121094], [130.064804, 183746.5625], [131.049011, 113214.96875], [131.085693, 107824.765625], [133.101044, 315080.9375], [135.08078, 49339.964844], [135.116776, 204515.765625], [143.085266, 54600.964844], [144.080887, 55091.191406], [145.065109, 22417.859375], [145.101135, 203022.4375], [147.091827, 25344.408203], [147.116653, 317301.5], [149.095779, 31915.40625], [149.132584, 144341.75], [151.111465, 22654.466797], [153.065994, 21436.556641], [156.065262, 20460.552734], [157.064728, 54835.660156], [157.100906, 99419.398438], [158.080978, 135836.96875], [159.116531, 237131.125], [161.095978, 33663.796875], [161.132095, 262242.90625], [163.074875, 143477.96875], [163.111511, 143846.5], [163.148178, 87894.054688], [169.101227, 57381.140625], [171.116745, 73177.789062], [172.07515, 152641.109375], [173.132721, 78615.789062], [175.086349, 687820.0625], [175.111679, 91662.195312], [175.147812, 149992.53125], [177.127197, 177035.453125], [180.085129, 45490.667969], [180.088623, 35462.585938], [180.101608, 2429503.25], [182.060104, 90360.492188], [183.116867, 32322.816406], [185.132584, 94460.601562], [187.147812, 99305.5], [189.102692, 59451.390625], [189.127563, 88708.234375], [189.163818, 41320.644531], [190.086578, 102391.179688], [191.143661, 37107.160156], [197.132538, 35233.617188], [199.147751, 96078.179688], [200.070297, 657795.25], [201.163773, 139898.984375], [203.081284, 42454.070312], [203.142654, 30928.755859], [203.179169, 37834.976562], [211.148605, 103914.515625], [213.164017, 68677.710938], [215.17897, 116604.570312], [217.097, 171176.40625], [218.081589, 80379.335938], [225.163651, 49076.964844], [227.179398, 27920.189453], [228.065948, 40208.523438], [229.158569, 62539.542969], [229.194244, 38651.96875], [231.177185, 31739.373047], [235.08284, 38986.609375], [235.087631, 27373.859375], [235.107346, 1857044.5], [237.1241, 56320.867188], [238.142502, 33865.566406], [239.179657, 81511.875], [243.175049, 40999.902344], [245.091675, 268736.3125], [245.920013, 21570.189453], [250.14386, 31382.755859], [251.17746, 27941.308594], [252.160294, 33930.441406], [257.190674, 75090.84375], [260.091309, 578262.0625], [263.101929, 234073.421875], [277.118317, 515900.46875], [278.102325, 22036.669922], [295.099823, 27739.119141], [295.128326, 2061683.25], [295.176514, 30595.777344], [297.257111, 24114.791016], [304.190979, 27010.898438], [315.059784, 21892.615234], [321.256836, 101612.375], [322.860565, 20515.244141], [339.266479, 160477.890625], [412.287872, 26847.160156], [414.297882, 100705.953125], [457.34433, 46300.183594], [475.352722, 239846.359375], [483.320618, 76731.359375], [501.331726, 64018.945312], [519.3396, 121133.65625], [586.831421, 28507.837891], [648.406067, 29580.269531], [666.409851, 126807.03125], [708.42157, 176079.3125], [720.865601, 24859.007812], [726.238831, 26623.275391], [726.431396, 1387908.875], [726.566956, 25562.216797]], "ms2_explained_intensity": 0.9181}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "658.416000", "EXACTMASS": "657.41", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N5O7/c1-20(4-7-29(42)38-18-31(44)45)24-5-6-25-32-26(9-12-35(24,25)3)34(2)11-8-22(14-21(34)15-28(32)41)37-13-10-30(43)40-27(33(46)47)16-23-17-36-19-39-23/h17,19-22,24-28,32,37,41H,4-16,18H2,1-3H3,(H,36,39)(H,38,42)(H,40,43)(H,44,45)(H,46,47)/t20-,21+,22?,24-,25+,26+,27?,28-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357477", "EXTRACTSCAN": "389", "SCANS": "49", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "49", "FORMULA": "C35H55N5O7", "INCHIAUX": "WWHIDTUTYYHKMZ-IAJWGDBYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0bt9-0910002000-4139ddfff95b7ba2f5c2"}, "peaks": [[55.347752, 39266.910156], [57.928242, 62062.246094], [61.54084, 35817.6875], [65.852226, 36014.453125], [67.054802, 35964.773438], [70.06575, 78082.914062], [71.155899, 52989.410156], [73.157402, 354050.125], [76.040138, 200592.5625], [79.054878, 55364.972656], [81.070343, 182344.515625], [83.060913, 95408.390625], [83.871033, 39641.777344], [85.065269, 48887.597656], [90.055153, 112924.921875], [91.054688, 80393.757812], [92.548058, 121002.109375], [92.554741, 160451.453125], [93.045197, 97895.125], [93.070381, 190149.34375], [95.060516, 210124.984375], [95.085861, 243943.265625], [99.395103, 50204.5625], [105.070297, 164071.109375], [107.085823, 312912.1875], [109.101196, 115947.773438], [110.071503, 6605130.5], [119.085678, 242933.8125], [121.101067, 240296.984375], [122.071297, 400003.375], [123.116798, 63038.359375], [126.724037, 44109.75], [131.085587, 165948.515625], [133.101089, 289939.8125], [134.071655, 47968.199219], [135.116592, 262330.03125], [136.087387, 62217.191406], [136.690445, 47398.601562], [138.065994, 108838.875], [138.091293, 53929.285156], [143.085297, 96489.351562], [145.100616, 215427.421875], [146.071106, 91265.421875], [147.116699, 239765.65625], [149.097763, 46334.828125], [149.13208, 263891.53125], [152.08165, 1975846.0], [156.065872, 71205.4375], [156.076599, 3758156.25], [157.101974, 89295.859375], [158.081238, 181561.96875], [159.116806, 333351.625], [161.131958, 285563.5], [163.111603, 196860.078125], [163.148026, 127239.734375], [164.081848, 791043.5625], [165.127228, 49558.792969], [169.1017, 54679.417969], [171.116531, 156213.484375], [173.132385, 120672.132812], [175.11203, 57179.339844], [175.147919, 200602.390625], [177.127304, 319121.5], [180.076492, 962915.0625], [181.107819, 296925.1875], [185.132568, 122406.015625], [187.148438, 69480.039062], [189.126968, 63603.152344], [189.164124, 63351.769531], [191.142227, 57852.335938], [192.076782, 158492.078125], [197.13269, 48804.757812], [198.071899, 47601.71875], [198.087067, 4324425.0], [199.148178, 137154.015625], [201.163284, 129679.796875], [203.142303, 55685.714844], [209.103317, 164140.5], [209.133377, 64410.003906], [210.086975, 2029507.75], [211.148926, 115172.484375], [213.164383, 124608.65625], [215.179626, 76841.914062], [227.113419, 1266917.375], [227.135254, 73708.070312], [229.158081, 61321.390625], [239.180176, 80529.914062], [243.174866, 78727.929688], [304.19339, 62975.082031], [321.255859, 60568.09375], [337.251892, 84189.726562], [339.270142, 80252.414062], [412.284424, 53849.207031], [414.302673, 68160.851562], [436.135254, 45841.878906], [443.326477, 1355929.25], [461.335602, 109899.59375], [503.34729, 515864.15625], [521.357666, 1121149.75], [640.40509, 1126300.75], [658.416199, 6719919.5]], "ms2_explained_intensity": 0.8146}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "658.416000", "EXACTMASS": "657.41", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N5O7/c1-20(4-7-29(42)38-18-31(44)45)24-5-6-25-32-26(9-12-35(24,25)3)34(2)11-8-22(14-21(34)15-28(32)41)37-13-10-30(43)40-27(33(46)47)16-23-17-36-19-39-23/h17,19-22,24-28,32,37,41H,4-16,18H2,1-3H3,(H,36,39)(H,38,42)(H,40,43)(H,44,45)(H,46,47)/t20-,21+,22?,24-,25+,26+,27?,28-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357478", "EXTRACTSCAN": "390", "SCANS": "50", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "50", "FORMULA": "C35H55N5O7", "INCHIAUX": "WWHIDTUTYYHKMZ-IAJWGDBYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0bt9-0920002000-213c25e57dd62207e700"}, "peaks": [[55.055099, 20764.015625], [57.925549, 12763.134766], [57.92836, 32006.597656], [67.054863, 39751.054688], [70.065857, 22845.734375], [71.156174, 21416.191406], [73.157433, 206411.3125], [76.039871, 143681.921875], [76.873047, 15781.193359], [79.054802, 39018.605469], [81.070473, 105347.1875], [83.060913, 68260.140625], [83.086197, 21541.84375], [90.055603, 86161.53125], [91.054642, 54505.675781], [92.550507, 127995.03125], [93.045197, 47072.558594], [93.070183, 113011.75], [95.060921, 160949.578125], [95.085999, 148008.140625], [105.07, 134132.125], [107.08564, 178960.265625], [109.101219, 65152.8125], [110.071503, 4205994.5], [111.009903, 15779.150391], [111.761574, 17566.646484], [112.050957, 17876.693359], [112.075653, 17515.675781], [112.087013, 25136.822266], [117.069977, 27592.087891], [119.085587, 147664.515625], [121.101021, 142849.03125], [122.071274, 276113.53125], [123.116547, 23546.369141], [131.085754, 61497.941406], [133.101013, 182505.28125], [134.071014, 22420.832031], [135.116684, 153374.90625], [136.086533, 33257.484375], [138.06601, 101872.929688], [142.529678, 22549.529297], [143.085007, 34944.894531], [145.101257, 93651.421875], [146.071442, 63799.601562], [147.116486, 160928.046875], [149.132111, 138691.03125], [151.111908, 20687.595703], [152.068832, 27073.015625], [152.081619, 1118469.125], [152.094269, 31861.421875], [156.065857, 47720.773438], [156.076569, 2340073.0], [157.101257, 56828.144531], [158.08107, 129129.109375], [159.116486, 189722.046875], [161.132309, 164225.171875], [163.111969, 77225.351562], [163.148239, 55128.152344], [164.081558, 544732.0], [164.094772, 31681.195312], [169.10141, 34641.996094], [171.116638, 54501.695312], [173.132446, 82928.96875], [175.111633, 54451.644531], [175.147522, 137222.515625], [177.126938, 165154.125], [180.076294, 512693.15625], [181.108109, 276898.78125], [181.122543, 31534.802734], [183.116577, 31198.828125], [185.132553, 63850.839844], [187.148178, 62800.097656], [189.126892, 35225.003906], [189.164276, 33127.636719], [192.076263, 111867.617188], [197.131653, 32802.722656], [198.071671, 18452.0], [198.087021, 2041767.375], [199.148346, 61758.820312], [201.163422, 108684.976562], [209.102753, 103212.046875], [210.07019, 22240.289062], [210.087006, 1511568.375], [211.148193, 42223.359375], [213.163605, 32159.857422], [215.17981, 74390.6875], [217.157501, 22370.068359], [227.095139, 17549.962891], [227.11348, 1343044.125], [227.178894, 30389.345703], [229.157944, 24800.3125], [231.175323, 32230.472656], [239.180069, 37580.871094], [239.631775, 20011.695312], [257.190094, 31151.791016], [264.158844, 27369.044922], [311.273834, 19000.490234], [321.256653, 57545.21875], [339.268158, 63279.476562], [339.391724, 20227.712891], [414.300232, 90566.84375], [443.325195, 162310.84375], [461.336426, 110635.53125], [503.345825, 129072.585938], [521.3573, 642553.5625], [640.405029, 325867.5625], [658.41626, 3946171.0], [658.645264, 33446.089844], [659.414917, 28733.0625]], "ms2_explained_intensity": 0.8226}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "675.441000", "EXACTMASS": "657.41", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N5O7/c1-20(4-7-29(42)38-18-31(44)45)24-5-6-25-32-26(9-12-35(24,25)3)34(2)11-8-22(14-21(34)15-28(32)41)37-13-10-30(43)40-27(33(46)47)16-23-17-36-19-39-23/h17,19-22,24-28,32,37,41H,4-16,18H2,1-3H3,(H,36,39)(H,38,42)(H,40,43)(H,44,45)(H,46,47)/t20-,21+,22?,24-,25+,26+,27?,28-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357479", "EXTRACTSCAN": "391", "SCANS": "51", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "51", "FORMULA": "C35H55N5O7", "INCHIAUX": "WWHIDTUTYYHKMZ-IAJWGDBYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0a6r-0932001000-c39ca096973bca65273a"}, "peaks": [[50.658569, 2934.546387], [50.96106, 2607.918457], [52.410389, 3114.292725], [56.68388, 2878.768066], [70.065697, 4730.13916], [71.033592, 3307.259766], [75.026756, 3662.381104], [75.048721, 6135.910645], [76.039703, 7766.891602], [78.6437, 3361.399414], [79.054626, 9600.895508], [87.026718, 13256.654297], [88.930817, 3769.374023], [91.054581, 22573.457031], [92.552887, 19891.367188], [93.070267, 4964.203613], [96.068817, 5212.684082], [100.039574, 12970.87207], [105.070267, 4458.70459], [106.065331, 272684.03125], [107.068764, 34283.023438], [107.086342, 3447.234619], [108.072021, 4894.700684], [108.089157, 4669.263184], [109.076202, 48009.511719], [109.101112, 4875.540527], [110.071579, 18793.917969], [110.07959, 18073.408203], [110.236511, 4306.477051], [113.10759, 5880.771484], [114.037132, 13877.65918], [116.033592, 7580.276367], [116.070999, 4209.697266], [118.065224, 23419.095703], [119.085403, 4941.466797], [120.080978, 4692.793945], [121.01075, 3212.10498], [121.100449, 4775.69043], [122.104843, 5367.533203], [124.086739, 9010.039062], [126.102272, 17430.933594], [127.105988, 11640.956055], [128.052597, 42464.011719], [129.056534, 8513.100586], [130.048843, 13120.256836], [130.065445, 6144.875977], [132.080719, 12877.202148], [133.031372, 3834.766357], [133.100693, 4359.074707], [134.060181, 10136.813477], [135.117004, 4598.748047], [142.948517, 9981.770508], [145.075226, 20007.976562], [146.060028, 18299.830078], [147.09166, 28138.333984], [147.116623, 7554.314453], [147.559418, 3238.793945], [149.107391, 5205.460938], [150.102448, 5397.32373], [151.075668, 8128.183105], [151.087219, 12144.819336], [152.081177, 7375.000488], [153.065765, 15992.816406], [154.069077, 6786.768066], [154.296906, 4116.834473], [156.076691, 6278.289062], [157.076233, 10781.705078], [158.059891, 8350.53418], [158.081284, 6763.52002], [160.042267, 38722.964844], [160.075134, 5885.045898], [161.045395, 7318.183594], [161.131866, 4191.841797], [162.038528, 10056.839844], [162.135834, 6823.760742], [163.086624, 10188.291992], [168.11293, 8562.391602], [170.092178, 32637.078125], [171.095932, 21923.839844], [172.096375, 11930.572266], [173.070312, 25945.558594], [174.057892, 67525.898438], [174.073944, 7769.581055], [175.061142, 14537.141602], [175.086426, 29923.673828], [175.148132, 3636.620117], [176.053024, 30491.421875], [176.089172, 7726.375977], [176.117661, 8494.267578], [177.102386, 12341.713867], [185.070801, 8798.227539], [189.069214, 10627.245117], [190.097351, 4405.109863], [191.067352, 7706.08252], [191.083939, 34685.140625], [192.087097, 13870.587891], [193.08075, 15886.366211], [193.100662, 21872.394531], [194.095947, 7398.912109], [194.129318, 8912.014648], [197.139359, 6116.80127], [198.08696, 7988.036621], [198.14299, 5252.674805], [201.06543, 54657.792969], [202.069687, 10864.379883], [210.087631, 5265.577637], [212.102097, 27763.013672], [213.065857, 15357.194336], [213.10614, 14913.516602], [214.10788, 10604.801758], [219.075974, 23855.302734], [220.079376, 4791.030273], [221.566025, 3664.655029], [222.091217, 4227.358887], [224.102753, 16011.46875], [225.105927, 6335.513672], [226.108154, 5943.773926], [227.114014, 6150.942871], [241.128876, 76695.671875], [242.131866, 68160.820312], [243.133804, 38425.472656], [244.135925, 8843.010742], [244.821442, 4066.683105], [259.069794, 16784.197266], [260.075256, 4041.962646], [261.10437, 5477.187012], [278.131622, 8558.016602], [279.113861, 9959.664062], [280.119263, 4157.577637], [280.147583, 11042.899414], [287.085236, 4553.676758], [289.097565, 6238.182617], [292.100372, 9488.743164], [296.139771, 7054.601074], [306.122559, 28734.203125], [307.111084, 11478.868164], [308.116882, 9421.360352], [309.108459, 18826.001953], [323.149323, 5811.636719], [324.13623, 67606.53125], [325.139435, 34443.125], [326.137299, 41118.898438], [333.09024, 24320.117188], [334.121887, 23425.150391], [335.087128, 8128.630371], [336.122131, 4473.930176], [352.119263, 3744.926514], [367.17984, 4899.308105], [381.15741, 8948.363281], [383.1604, 12304.924805], [469.847931, 5422.200195], [470.220428, 4323.595703], [514.210876, 5254.94043], [516.218994, 14723.141602], [526.210815, 4046.767822], [533.332336, 4392.510254], [657.429749, 51421.121094], [675.439209, 177739.375]], "ms2_explained_intensity": 0.7941}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "607.405000", "EXACTMASS": "606.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N4O7/c1-18(6-9-26(38)35-17-27(39)40)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)37)36-24(29(41)42)5-4-14-34-30(33)43/h18-25,28,36-37H,4-17H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H3,33,34,43)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357480", "EXTRACTSCAN": "392", "SCANS": "52", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "52", "FORMULA": "C32H54N4O7", "INCHIAUX": "UNWYUSBMPPVFKR-MAADSKRCSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-1910021000-4be8de481f8cedd21fe6"}, "peaks": [[55.05497, 5337.217773], [56.101551, 3892.220459], [63.59642, 15933.400391], [65.487862, 6072.532715], [65.597427, 14337.649414], [67.054817, 9425.620117], [67.196281, 4504.304199], [67.485863, 9729.194336], [67.489304, 22914.746094], [67.704842, 4124.128906], [69.070473, 8023.527832], [70.061996, 7727.54248], [70.065811, 138445.0], [72.976097, 4444.845215], [76.039909, 51340.476562], [78.215843, 4225.396973], [79.054642, 18904.117188], [81.070534, 46624.363281], [83.085953, 8573.981445], [91.054497, 17931.042969], [92.553047, 33482.34375], [93.066017, 4236.48291], [93.070328, 45908.109375], [94.296227, 4980.432617], [95.086014, 59481.402344], [98.060303, 9594.25293], [98.096642, 14396.634766], [105.070061, 39911.714844], [107.080109, 4921.186523], [107.085899, 60472.84375], [107.787422, 5740.108398], [109.064697, 5790.075684], [109.101349, 38352.960938], [112.07605, 5971.36377], [113.071136, 207897.59375], [113.077438, 3367.07959], [113.079163, 6578.811035], [114.05529, 37895.910156], [115.086723, 68854.960938], [116.070671, 55900.59375], [119.085617, 65577.210938], [121.101189, 65491.066406], [123.117142, 13926.015625], [130.065277, 9402.681641], [130.097504, 8735.226562], [131.085251, 31953.380859], [133.101532, 74931.023438], [135.11673, 54978.984375], [137.095367, 9163.995117], [143.085464, 12497.060547], [145.100906, 54925.707031], [147.116714, 86085.039062], [149.132217, 60543.09375], [151.112289, 6914.666992], [155.084976, 6169.759766], [156.064926, 10394.085938], [156.0793, 6621.620605], [157.089203, 6986.194824], [157.101196, 23641.119141], [157.133377, 6184.95752], [158.080933, 56377.527344], [158.093277, 10542.211914], [159.076202, 603762.75], [159.0867, 8710.568359], [159.116592, 73399.921875], [160.075638, 6553.90918], [161.132172, 67968.65625], [163.111313, 42915.476562], [163.147888, 31960.699219], [169.100708, 9125.099609], [170.096497, 6119.026367], [171.116547, 20152.140625], [173.131317, 34951.039062], [175.111771, 26721.101562], [175.147644, 78989.328125], [176.102737, 176884.546875], [176.114212, 4017.34082], [177.127167, 81553.78125], [183.116852, 15679.944336], [185.132751, 28702.800781], [187.148193, 24377.742188], [189.127121, 29858.177734], [189.164154, 25301.535156], [191.142273, 10806.134766], [192.537125, 5335.716309], [197.131302, 9386.080078], [198.111923, 7448.328125], [199.147629, 21647.689453], [201.163513, 95535.03125], [203.143036, 9624.951172], [203.179062, 9680.8125], [210.110336, 5767.617188], [211.148438, 30485.488281], [212.128464, 12525.861328], [213.163574, 23816.853516], [215.178909, 52329.59375], [217.158676, 14158.5625], [224.126511, 5868.04834], [225.162857, 15149.978516], [226.143112, 6302.40918], [227.179016, 16140.46875], [229.158188, 14365.322266], [229.195114, 11147.854492], [230.643158, 5373.869141], [231.173645, 13906.364258], [238.143265, 17420.503906], [239.178528, 19517.546875], [241.193695, 5604.414551], [243.174957, 12015.138672], [243.210846, 12117.236328], [245.189133, 5504.593262], [250.142303, 10579.985352], [252.15889, 19080.623047], [257.188812, 12253.868164], [264.158966, 10511.333008], [321.257263, 50396.640625], [339.26767, 72946.804688], [414.299683, 75505.71875], [431.327057, 66759.414062], [449.33728, 66949.960938], [528.378113, 20645.173828], [529.362732, 11134.549805], [532.350708, 6393.733887], [546.389038, 22000.460938], [547.373718, 6434.464355], [564.396667, 18572.716797], [572.368408, 292719.34375], [589.394287, 165343.171875], [590.378845, 265510.875], [590.474304, 10988.334961], [607.402466, 380770.0625]], "ms2_explained_intensity": 0.8916}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "607.406000", "EXACTMASS": "606.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N4O7/c1-18(6-9-26(38)35-17-27(39)40)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)37)36-24(29(41)42)5-4-14-34-30(33)43/h18-25,28,36-37H,4-17H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H3,33,34,43)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357481", "EXTRACTSCAN": "393", "SCANS": "53", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "53", "FORMULA": "C32H54N4O7", "INCHIAUX": "UNWYUSBMPPVFKR-MAADSKRCSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-1900011000-67facc6e07bac29fd23b"}, "peaks": [[55.671509, 7778.824707], [60.887669, 6998.300781], [63.094311, 6025.934082], [65.487778, 8930.970703], [66.294922, 7109.333984], [67.054733, 14443.228516], [67.485527, 17074.373047], [67.489243, 39388.695312], [70.065811, 174216.015625], [72.455872, 7232.650879], [73.149628, 8031.293945], [76.039948, 57971.460938], [79.054588, 16049.150391], [81.07029, 46116.492188], [83.085419, 8892.713867], [85.06514, 9437.336914], [91.054611, 20498.283203], [92.549591, 48288.15625], [92.555931, 19216.205078], [93.070473, 44207.644531], [95.085854, 57910.332031], [105.070091, 57344.695312], [107.085701, 76511.46875], [109.101334, 38670.476562], [113.071136, 341156.78125], [114.055168, 63107.15625], [115.086746, 89237.273438], [116.07061, 48730.230469], [117.841209, 8610.064453], [119.085487, 60729.769531], [121.101021, 56907.417969], [130.097427, 18549.783203], [131.085541, 23699.679688], [133.101349, 80533.0625], [135.116638, 65226.707031], [141.065781, 10262.057617], [143.085587, 12676.630859], [145.100998, 36124.210938], [147.116684, 102891.195312], [149.096207, 12107.896484], [149.132324, 74198.960938], [157.089005, 19036.644531], [157.101212, 22679.966797], [158.080933, 63723.839844], [158.093414, 13450.439453], [159.076202, 1135017.375], [159.116135, 58125.421875], [159.301193, 9072.492188], [161.132309, 82870.515625], [163.111267, 35386.144531], [163.148102, 22455.367188], [169.100021, 12670.773438], [170.096207, 15083.896484], [171.117188, 22678.734375], [173.132065, 22638.535156], [175.111694, 23893.978516], [175.147888, 73270.023438], [176.087158, 20048.560547], [176.091095, 12017.827148], [176.102707, 522389.78125], [177.127197, 84336.101562], [183.116852, 10884.05957], [185.132553, 29691.384766], [187.148254, 24189.914062], [189.127365, 23232.246094], [189.163986, 24878.996094], [191.143158, 22191.089844], [199.148254, 23850.564453], [201.163788, 65545.382812], [203.142548, 11583.776367], [211.147934, 23691.476562], [213.163223, 30220.234375], [215.179581, 33386.527344], [223.147812, 8951.101562], [225.162659, 10848.637695], [227.178833, 15522.967773], [229.159302, 24234.771484], [229.194397, 13490.896484], [231.175842, 15162.624023], [238.143707, 10876.276367], [239.179764, 19911.990234], [241.193497, 9429.604492], [243.21077, 9106.160156], [250.144302, 11015.617188], [252.159103, 15521.893555], [257.189484, 15549.274414], [264.16095, 11954.746094], [294.211182, 9178.701172], [297.258698, 13809.53418], [304.191406, 15432.132812], [318.206604, 8984.161133], [321.259064, 34903.675781], [339.267395, 76653.273438], [352.659332, 10880.148438], [368.110382, 8391.186523], [414.299713, 100925.789062], [431.327179, 17023.949219], [449.338989, 35853.066406], [528.385498, 13722.594727], [529.365417, 18080.681641], [563.391296, 10535.506836], [564.403992, 17781.482422], [572.367065, 108920.757812], [589.396606, 159184.9375], [590.378479, 189859.375], [607.40564, 725853.25]], "ms2_explained_intensity": 0.8483}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "607.406000", "EXACTMASS": "606.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N4O7/c1-18(6-9-26(38)35-17-27(39)40)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)37)36-24(29(41)42)5-4-14-34-30(33)43/h18-25,28,36-37H,4-17H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H3,33,34,43)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357482", "EXTRACTSCAN": "394", "SCANS": "54", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "54", "FORMULA": "C32H54N4O7", "INCHIAUX": "UNWYUSBMPPVFKR-MAADSKRCSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-1910011000-2c95a3b4a1fa39d42596"}, "peaks": [[51.018318, 11876.833008], [53.03944, 12131.476562], [55.054878, 34366.746094], [58.973782, 10822.604492], [63.596119, 31758.757812], [65.485336, 11253.21875], [65.488213, 39624.929688], [65.597412, 32033.726562], [65.804802, 12500.103516], [67.054703, 51641.933594], [67.489418, 112211.828125], [69.070427, 32180.255859], [70.065842, 735712.375], [76.036087, 16304.649414], [76.040001, 200844.640625], [79.054916, 69508.0625], [81.070473, 207586.84375], [83.085838, 48963.230469], [85.065308, 26306.466797], [86.060608, 13294.897461], [91.054787, 75792.484375], [92.547546, 24584.376953], [92.55381, 83524.703125], [93.070236, 183974.8125], [95.085808, 214211.890625], [97.076576, 15276.620117], [97.101257, 18993.783203], [105.070213, 193588.4375], [107.085732, 288295.125], [109.06472, 19693.199219], [109.101463, 150963.375], [112.075798, 16620.908203], [113.071114, 1130351.25], [114.055077, 208421.9375], [115.086723, 265558.59375], [116.070709, 191616.0625], [117.069878, 22225.021484], [119.085533, 257388.171875], [121.10125, 268335.125], [121.110107, 16739.621094], [121.265099, 12444.711914], [123.080147, 36398.128906], [123.116631, 41500.804688], [125.095909, 24133.189453], [129.070724, 20425.304688], [130.097488, 44119.886719], [131.085648, 100322.625], [133.101135, 346374.875], [135.080414, 12439.108398], [135.116776, 253520.078125], [137.095978, 30805.666016], [141.065842, 38426.371094], [142.04982, 30738.103516], [143.085327, 62573.609375], [145.101013, 205803.65625], [147.080414, 16677.224609], [147.116608, 406821.15625], [149.096039, 47717.203125], [149.132309, 238029.03125], [151.111694, 48677.175781], [155.085648, 18930.730469], [156.065002, 61942.824219], [157.101364, 81950.3125], [158.081116, 244257.984375], [158.092133, 8153.466797], [159.076202, 2947023.5], [159.116318, 239841.921875], [159.128555, 17145.720703], [161.096191, 24096.425781], [161.132263, 330523.90625], [163.111359, 171354.359375], [163.147827, 131438.53125], [165.125992, 19024.355469], [169.101135, 42607.203125], [171.115829, 62239.777344], [172.095688, 19381.439453], [173.132324, 118841.890625], [175.111557, 118244.882812], [175.147827, 205968.390625], [176.086868, 28662.195312], [176.102707, 897179.75], [177.127136, 246238.640625], [177.163849, 29516.257812], [181.100449, 17872.578125], [183.116547, 37811.960938], [185.132217, 112783.789062], [187.11174, 20477.216797], [187.147324, 88212.515625], [189.12677, 122468.890625], [189.163925, 83629.507812], [191.142807, 64227.058594], [197.092209, 58990.039062], [197.108658, 11941.500977], [197.132812, 51236.003906], [199.147812, 86512.195312], [201.12793, 16321.322266], [201.163437, 255499.375], [203.143021, 41928.660156], [203.179398, 51900.976562], [205.158981, 17820.537109], [207.982971, 12555.011719], [209.133347, 23905.326172], [211.147339, 97120.4375], [212.128006, 29111.96875], [213.163803, 83430.421875], [214.118774, 18939.248047], [215.179062, 148764.796875], [217.158188, 69756.695312], [217.193542, 12766.862305], [222.479553, 15035.416992], [224.12851, 22494.689453], [225.163391, 47671.777344], [227.179184, 44544.574219], [229.158707, 80857.070312], [229.195038, 41429.980469], [231.173828, 47782.332031], [238.143753, 56467.003906], [239.178299, 74987.367188], [241.19426, 29025.166016], [243.173721, 38882.246094], [243.211075, 44083.765625], [250.143967, 29268.222656], [251.17865, 19349.730469], [252.158676, 69592.257812], [255.209686, 19573.890625], [257.18924, 45976.035156], [264.15979, 38204.882812], [265.19455, 21882.988281], [278.175476, 20092.511719], [279.209625, 20843.289062], [292.190613, 22669.722656], [295.243042, 15933.141602], [297.258209, 47235.917969], [304.190918, 28177.494141], [306.207153, 21263.453125], [321.257355, 180723.515625], [332.221924, 22532.396484], [339.267578, 299994.9375], [406.890381, 13396.044922], [414.299438, 349186.75], [431.328369, 30775.839844], [449.339386, 21740.613281], [528.379272, 57641.050781], [529.363525, 35328.011719], [546.390747, 101896.382812], [547.379272, 23512.867188], [564.39917, 83115.484375], [572.368286, 530547.0], [589.297607, 25458.695312], [589.394958, 839411.125], [590.378845, 574280.1875], [607.405457, 2099431.25]], "ms2_explained_intensity": 0.8401}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "594.411000", "EXACTMASS": "593.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O7/c1-18(4-9-27(38)34-17-28(39)40)22-6-7-23-29-24(11-13-32(22,23)3)31(2)12-10-20(14-19(31)15-26(29)37)35-25(30(41)42)8-5-21(36)16-33/h18-26,29,35-37H,4-17,33H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357483", "EXTRACTSCAN": "395", "SCANS": "55", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "55", "INCHIAUX": "QQKAUBXCIMMKCR-ZBMGKRMZSA-N", "FORMULA": "C32H55N3O7", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0006-2910050000-c70a2ad4f69c6f4ce034"}, "peaks": [[50.44854, 6411.386719], [54.718842, 7062.74707], [55.055069, 41048.917969], [56.050259, 21721.339844], [56.19978, 6877.706055], [63.468891, 7430.774902], [64.044167, 9035.37207], [66.041763, 14600.405273], [66.045517, 113307.710938], [67.054817, 18665.273438], [67.391533, 6367.18457], [69.070427, 13063.313477], [74.024132, 26531.457031], [76.039932, 70734.21875], [79.05468, 25212.013672], [81.070518, 47702.820312], [82.065666, 267471.34375], [83.085991, 18642.03125], [84.0812, 26462.794922], [91.054459, 27852.414062], [92.549927, 64928.121094], [92.556358, 12288.509766], [93.070213, 57803.539062], [93.590973, 7689.854492], [95.085899, 79231.898438], [96.829514, 9199.137695], [99.092033, 19949.402344], [100.075974, 221144.359375], [100.470863, 7952.19043], [101.060066, 8203.444336], [105.070107, 69799.3125], [107.085777, 95556.78125], [109.101761, 59575.605469], [112.076317, 13087.808594], [119.085716, 88066.226562], [121.101196, 101932.398438], [123.080948, 9775.34668], [123.676941, 10255.582031], [127.086617, 12952.695312], [128.070572, 815664.5], [131.085358, 37591.554688], [133.100983, 100512.164062], [135.116699, 89962.109375], [137.096252, 12696.462891], [143.085007, 26926.455078], [145.096848, 266927.15625], [146.081116, 112899.773438], [147.116516, 115457.484375], [149.09581, 13284.689453], [149.13237, 70081.882812], [151.111694, 15936.427734], [155.0849, 15758.818359], [156.065689, 19258.900391], [157.100769, 16806.798828], [158.080933, 60326.632812], [159.116608, 81760.929688], [161.095459, 12434.724609], [161.132324, 91343.648438], [163.107483, 322105.03125], [163.147614, 40820.160156], [166.798203, 10356.487305], [169.100571, 16060.704102], [171.116806, 25718.054688], [173.09642, 10128.723633], [173.132492, 47253.863281], [175.111618, 45401.964844], [175.147949, 30342.601562], [177.127502, 76311.882812], [183.116959, 24503.134766], [185.13237, 29510.482422], [185.547546, 8517.768555], [187.148239, 40366.089844], [189.127243, 48999.257812], [189.16362, 16441.289062], [191.142868, 11981.411133], [197.131531, 16003.705078], [199.148071, 25070.529297], [201.163361, 61472.515625], [203.179245, 12392.789062], [210.292099, 7792.875977], [211.147919, 28520.900391], [213.163696, 18927.939453], [215.142715, 9993.223633], [215.179565, 38957.710938], [217.160675, 11071.771484], [225.163635, 24045.712891], [227.179001, 9361.457031], [229.158493, 16575.177734], [229.194336, 14174.553711], [231.174423, 11742.806641], [238.144135, 11623.174805], [239.179779, 26025.697266], [241.195892, 11206.432617], [243.173599, 9802.863281], [243.210876, 13713.345703], [250.144119, 16109.647461], [252.158661, 13490.637695], [257.189972, 23847.365234], [264.157837, 17779.105469], [283.881714, 8360.563477], [295.242676, 10227.164062], [297.257996, 15275.390625], [321.258301, 37912.917969], [339.268311, 43954.65625], [414.299622, 20876.138672], [558.392334, 17111.21875], [576.39917, 168097.765625], [594.410339, 2069350.625]], "ms2_explained_intensity": 0.6665}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "594.411000", "EXACTMASS": "593.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O7/c1-18(4-9-27(38)34-17-28(39)40)22-6-7-23-29-24(11-13-32(22,23)3)31(2)12-10-20(14-19(31)15-26(29)37)35-25(30(41)42)8-5-21(36)16-33/h18-26,29,35-37H,4-17,33H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357484", "EXTRACTSCAN": "396", "SCANS": "56", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "56", "INCHIAUX": "QQKAUBXCIMMKCR-ZBMGKRMZSA-N", "FORMULA": "C32H55N3O7", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-002f-2900060000-068ea6d3d723bec00230"}, "peaks": [[55.054981, 173105.6875], [56.05014, 81081.96875], [64.044083, 119991.125], [65.362801, 45084.554688], [66.041801, 106834.539062], [66.045517, 710543.0625], [67.054657, 72158.273438], [74.024117, 90246.71875], [76.039948, 487997.0], [79.054863, 111781.359375], [81.070427, 407223.625], [82.065681, 1178648.125], [83.085907, 90335.695312], [84.081253, 160271.375], [85.12233, 43949.8125], [85.180092, 52811.628906], [91.054619, 155331.03125], [92.552567, 328084.25], [93.070137, 475730.34375], [95.049522, 45347.457031], [95.085953, 606826.9375], [98.059868, 49358.6875], [98.663528, 52351.183594], [99.091957, 138659.90625], [100.075974, 1150484.25], [105.070183, 451040.15625], [107.0858, 702182.0625], [109.101143, 238376.28125], [117.070419, 88029.398438], [119.085587, 495740.0], [121.101257, 646555.4375], [123.117378, 106436.992188], [127.086617, 83378.109375], [128.070541, 4756178.5], [129.070404, 51221.4375], [131.085434, 216166.109375], [133.101089, 777557.3125], [135.116592, 571778.375], [143.085648, 100569.929688], [144.065201, 96188.609375], [145.096802, 1850779.0], [146.080933, 694811.125], [147.116714, 648565.9375], [148.599808, 53268.855469], [149.095856, 84295.851562], [149.132416, 601527.3125], [151.111801, 63042.523438], [156.065247, 104924.5], [157.101074, 166943.40625], [158.080688, 435186.625], [159.116516, 502097.90625], [161.095779, 86514.148438], [161.132355, 579683.875], [162.076141, 84319.375], [163.107498, 2333024.0], [163.147446, 263098.21875], [169.100342, 94569.40625], [171.116394, 121914.46875], [173.13237, 208200.203125], [175.112091, 181210.765625], [175.14772, 613085.5], [177.127045, 947676.375], [183.117493, 74129.875], [184.09613, 52934.242188], [185.131927, 151675.703125], [187.148376, 173928.3125], [189.127365, 242579.0625], [189.163895, 133575.265625], [191.143402, 195347.5], [197.132828, 57461.980469], [199.14827, 189617.6875], [201.125534, 48363.644531], [201.163406, 476066.65625], [203.142365, 107944.226562], [211.147446, 218559.21875], [213.163284, 176858.640625], [215.179382, 269882.46875], [227.180405, 102908.773438], [229.158463, 143247.5625], [229.195557, 51260.785156], [231.173752, 72717.085938], [238.14389, 104196.375], [239.178497, 119864.953125], [241.195541, 100046.140625], [243.175537, 67648.78125], [252.159531, 135834.875], [257.190704, 116242.046875], [264.159149, 66443.414062], [295.700775, 48958.113281], [321.256958, 187841.625], [339.266937, 342725.28125], [375.339874, 53462.300781], [414.299438, 212866.875], [431.325653, 68702.09375], [488.99707, 54623.957031], [539.095703, 69308.164062], [558.390259, 287436.96875], [576.400024, 2677313.0], [594.4104, 13054038.0]], "ms2_explained_intensity": 0.6871}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "594.411000", "EXACTMASS": "593.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O7/c1-18(4-9-27(38)35-17-28(39)40)22-6-7-23-29-24(11-13-32(22,23)3)31(2)12-10-20(14-19(31)15-26(29)37)34-16-21(36)5-8-25(33)30(41)42/h18-26,29,34,36-37H,4-17,33H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)/t18-,19+,20?,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357485", "EXTRACTSCAN": "397", "SCANS": "57", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "57", "INCHIAUX": "UKJMYFKGSCPUJP-ZBMGKRMZSA-N", "FORMULA": "C32H55N3O7", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0006-2910050000-c70a2ad4f69c6f4ce034"}, "peaks": [[50.44854, 6411.386719], [54.718842, 7062.74707], [55.055069, 41048.917969], [56.050259, 21721.339844], [56.19978, 6877.706055], [63.468891, 7430.774902], [64.044167, 9035.37207], [66.041763, 14600.405273], [66.045517, 113307.710938], [67.054817, 18665.273438], [67.391533, 6367.18457], [69.070427, 13063.313477], [74.024132, 26531.457031], [76.039932, 70734.21875], [79.05468, 25212.013672], [81.070518, 47702.820312], [82.065666, 267471.34375], [83.085991, 18642.03125], [84.0812, 26462.794922], [91.054459, 27852.414062], [92.549927, 64928.121094], [92.556358, 12288.509766], [93.070213, 57803.539062], [93.590973, 7689.854492], [95.085899, 79231.898438], [96.829514, 9199.137695], [99.092033, 19949.402344], [100.075974, 221144.359375], [100.470863, 7952.19043], [101.060066, 8203.444336], [105.070107, 69799.3125], [107.085777, 95556.78125], [109.101761, 59575.605469], [112.076317, 13087.808594], [119.085716, 88066.226562], [121.101196, 101932.398438], [123.080948, 9775.34668], [123.676941, 10255.582031], [127.086617, 12952.695312], [128.070572, 815664.5], [131.085358, 37591.554688], [133.100983, 100512.164062], [135.116699, 89962.109375], [137.096252, 12696.462891], [143.085007, 26926.455078], [145.096848, 266927.15625], [146.081116, 112899.773438], [147.116516, 115457.484375], [149.09581, 13284.689453], [149.13237, 70081.882812], [151.111694, 15936.427734], [155.0849, 15758.818359], [156.065689, 19258.900391], [157.100769, 16806.798828], [158.080933, 60326.632812], [159.116608, 81760.929688], [161.095459, 12434.724609], [161.132324, 91343.648438], [163.107483, 322105.03125], [163.147614, 40820.160156], [166.798203, 10356.487305], [169.100571, 16060.704102], [171.116806, 25718.054688], [173.09642, 10128.723633], [173.132492, 47253.863281], [175.111618, 45401.964844], [175.147949, 30342.601562], [177.127502, 76311.882812], [183.116959, 24503.134766], [185.13237, 29510.482422], [185.547546, 8517.768555], [187.148239, 40366.089844], [189.127243, 48999.257812], [189.16362, 16441.289062], [191.142868, 11981.411133], [197.131531, 16003.705078], [199.148071, 25070.529297], [201.163361, 61472.515625], [203.179245, 12392.789062], [210.292099, 7792.875977], [211.147919, 28520.900391], [213.163696, 18927.939453], [215.142715, 9993.223633], [215.179565, 38957.710938], [217.160675, 11071.771484], [225.163635, 24045.712891], [227.179001, 9361.457031], [229.158493, 16575.177734], [229.194336, 14174.553711], [231.174423, 11742.806641], [238.144135, 11623.174805], [239.179779, 26025.697266], [241.195892, 11206.432617], [243.173599, 9802.863281], [243.210876, 13713.345703], [250.144119, 16109.647461], [252.158661, 13490.637695], [257.189972, 23847.365234], [264.157837, 17779.105469], [283.881714, 8360.563477], [295.242676, 10227.164062], [297.257996, 15275.390625], [321.258301, 37912.917969], [339.268311, 43954.65625], [414.299622, 20876.138672], [558.392334, 17111.21875], [576.39917, 168097.765625], [594.410339, 2069350.625]], "ms2_explained_intensity": 0.6665}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "594.411000", "EXACTMASS": "593.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O7/c1-18(4-9-27(38)35-17-28(39)40)22-6-7-23-29-24(11-13-32(22,23)3)31(2)12-10-20(14-19(31)15-26(29)37)34-16-21(36)5-8-25(33)30(41)42/h18-26,29,34,36-37H,4-17,33H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)/t18-,19+,20?,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357486", "EXTRACTSCAN": "398", "SCANS": "58", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "58", "INCHIAUX": "UKJMYFKGSCPUJP-ZBMGKRMZSA-N", "FORMULA": "C32H55N3O7", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-002f-2900060000-068ea6d3d723bec00230"}, "peaks": [[55.054981, 173105.6875], [56.05014, 81081.96875], [64.044083, 119991.125], [65.362801, 45084.554688], [66.041801, 106834.539062], [66.045517, 710543.0625], [67.054657, 72158.273438], [74.024117, 90246.71875], [76.039948, 487997.0], [79.054863, 111781.359375], [81.070427, 407223.625], [82.065681, 1178648.125], [83.085907, 90335.695312], [84.081253, 160271.375], [85.12233, 43949.8125], [85.180092, 52811.628906], [91.054619, 155331.03125], [92.552567, 328084.25], [93.070137, 475730.34375], [95.049522, 45347.457031], [95.085953, 606826.9375], [98.059868, 49358.6875], [98.663528, 52351.183594], [99.091957, 138659.90625], [100.075974, 1150484.25], [105.070183, 451040.15625], [107.0858, 702182.0625], [109.101143, 238376.28125], [117.070419, 88029.398438], [119.085587, 495740.0], [121.101257, 646555.4375], [123.117378, 106436.992188], [127.086617, 83378.109375], [128.070541, 4756178.5], [129.070404, 51221.4375], [131.085434, 216166.109375], [133.101089, 777557.3125], [135.116592, 571778.375], [143.085648, 100569.929688], [144.065201, 96188.609375], [145.096802, 1850779.0], [146.080933, 694811.125], [147.116714, 648565.9375], [148.599808, 53268.855469], [149.095856, 84295.851562], [149.132416, 601527.3125], [151.111801, 63042.523438], [156.065247, 104924.5], [157.101074, 166943.40625], [158.080688, 435186.625], [159.116516, 502097.90625], [161.095779, 86514.148438], [161.132355, 579683.875], [162.076141, 84319.375], [163.107498, 2333024.0], [163.147446, 263098.21875], [169.100342, 94569.40625], [171.116394, 121914.46875], [173.13237, 208200.203125], [175.112091, 181210.765625], [175.14772, 613085.5], [177.127045, 947676.375], [183.117493, 74129.875], [184.09613, 52934.242188], [185.131927, 151675.703125], [187.148376, 173928.3125], [189.127365, 242579.0625], [189.163895, 133575.265625], [191.143402, 195347.5], [197.132828, 57461.980469], [199.14827, 189617.6875], [201.125534, 48363.644531], [201.163406, 476066.65625], [203.142365, 107944.226562], [211.147446, 218559.21875], [213.163284, 176858.640625], [215.179382, 269882.46875], [227.180405, 102908.773438], [229.158463, 143247.5625], [229.195557, 51260.785156], [231.173752, 72717.085938], [238.14389, 104196.375], [239.178497, 119864.953125], [241.195541, 100046.140625], [243.175537, 67648.78125], [252.159531, 135834.875], [257.190704, 116242.046875], [264.159149, 66443.414062], [295.700775, 48958.113281], [321.256958, 187841.625], [339.266937, 342725.28125], [375.339874, 53462.300781], [414.299438, 212866.875], [431.325653, 68702.09375], [488.99707, 54623.957031], [539.095703, 69308.164062], [558.390259, 287436.96875], [576.400024, 2677313.0], [594.4104, 13054038.0]], "ms2_explained_intensity": 0.6871}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "576.436000", "EXACTMASS": "575.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C33H57N3O5/c1-21(8-11-29(39)36-20-30(40)41)25-9-10-26-31-27(13-15-33(25,26)4)32(3)14-12-24(18-23(32)19-28(31)38)35-17-7-5-6-16-34-22(2)37/h21,23-28,31,35,38H,5-20H2,1-4H3,(H,34,37)(H,36,39)(H,40,41)/t21-,23+,24?,25-,26+,27+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357487", "EXTRACTSCAN": "399", "SCANS": "59", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "59", "FORMULA": "C33H57N3O5", "INCHIAUX": "AQKHPUOCDBKELU-WRUQZIQESA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-004i-2900070000-118dd48515f40b8a8f1f"}, "peaks": [[55.055, 78486.117188], [62.04409, 74681.320312], [62.047241, 185811.125], [64.048347, 699938.25], [67.054779, 135479.234375], [69.070503, 123386.742188], [72.045067, 232742.453125], [76.03994, 369443.125], [79.054817, 138465.828125], [79.963432, 45052.082031], [79.982491, 40900.273438], [80.453873, 47342.566406], [81.070351, 403949.96875], [83.085861, 123959.523438], [84.081429, 68344.3125], [85.065231, 61313.835938], [86.091637, 75575.828125], [86.096947, 1803853.0], [91.054657, 159505.296875], [92.549553, 266779.9375], [93.070282, 399962.71875], [95.085899, 429673.28125], [105.070251, 339206.40625], [107.085693, 589385.25], [109.064697, 55197.675781], [109.101387, 281694.6875], [111.544502, 44467.890625], [115.865723, 46983.996094], [117.069603, 44514.921875], [119.085777, 499419.34375], [121.101318, 539715.25], [126.091476, 86158.921875], [128.106979, 2642722.5], [128.114456, 30228.988281], [131.085464, 285730.59375], [133.101013, 609523.875], [135.116837, 505533.46875], [136.175613, 53144.621094], [137.095749, 65639.382812], [143.085373, 118639.023438], [144.106735, 77505.828125], [145.102127, 326280.8125], [145.133392, 7041778.0], [147.116623, 606221.875], [149.095856, 59682.476562], [149.132217, 398854.53125], [157.101135, 114694.375], [158.080994, 294122.21875], [159.116501, 493822.0625], [161.131821, 371645.0], [163.111481, 282745.59375], [163.147995, 173112.84375], [169.100632, 104013.078125], [171.116943, 96694.3125], [173.132126, 189364.78125], [175.111893, 141091.578125], [175.148209, 377958.03125], [177.127213, 610865.875], [183.116959, 61255.8125], [183.149368, 69570.828125], [185.132339, 184294.15625], [187.148056, 144174.53125], [189.127701, 208632.296875], [189.163315, 133856.484375], [191.142319, 120390.132812], [199.147949, 180584.015625], [201.163223, 399238.125], [203.141754, 62410.210938], [211.148468, 86281.875], [212.128922, 59024.972656], [213.163193, 95067.9375], [215.179718, 154689.25], [225.163498, 69568.625], [227.178909, 85990.976562], [229.159256, 117010.632812], [231.173538, 56971.609375], [238.143951, 65059.445312], [239.179062, 84445.726562], [243.21254, 75090.179688], [264.158264, 73637.25], [292.193909, 51624.890625], [297.260559, 52233.347656], [321.258209, 208839.3125], [339.268372, 157142.625], [341.899048, 57963.234375], [414.297241, 62961.410156], [483.393707, 55489.421875], [552.553711, 54904.488281], [558.42627, 3337833.75], [558.494202, 65306.148438], [576.436401, 12995721.0]], "ms2_explained_intensity": 0.6666}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "576.436000", "EXACTMASS": "575.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C33H57N3O5/c1-21(8-11-29(39)36-20-30(40)41)25-9-10-26-31-27(13-15-33(25,26)4)32(3)14-12-24(18-23(32)19-28(31)38)35-17-7-5-6-16-34-22(2)37/h21,23-28,31,35,38H,5-20H2,1-4H3,(H,34,37)(H,36,39)(H,40,41)/t21-,23+,24?,25-,26+,27+,28-,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357488", "EXTRACTSCAN": "400", "SCANS": "60", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "60", "FORMULA": "C33H57N3O5", "INCHIAUX": "AQKHPUOCDBKELU-WRUQZIQESA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-004i-2800090000-306dafbe80698d6e43db"}, "peaks": [[51.53318, 33176.238281], [55.054878, 42158.300781], [55.852131, 36321.578125], [59.668041, 36558.867188], [60.045151, 52898.988281], [62.04718, 241371.421875], [64.038773, 68042.078125], [64.048363, 629105.25], [67.054977, 80376.945312], [69.070419, 129958.59375], [72.045227, 199507.1875], [72.0485, 41265.265625], [74.991081, 36585.0], [76.040031, 355119.78125], [79.054649, 111939.507812], [81.070511, 345043.625], [83.085701, 45905.703125], [86.091682, 59181.550781], [86.096962, 1457703.75], [91.054787, 101617.34375], [92.55307, 200065.109375], [92.712509, 37867.886719], [93.070297, 321782.96875], [94.69796, 36535.761719], [95.085907, 499153.71875], [105.070213, 292424.15625], [107.085869, 445281.1875], [109.101547, 210209.609375], [110.601784, 40366.421875], [117.069443, 46523.78125], [119.077606, 57061.523438], [119.085617, 457194.40625], [121.101387, 472650.1875], [123.079842, 39144.257812], [123.116814, 86033.53125], [126.091667, 62695.082031], [128.106949, 2321771.25], [131.085281, 159766.3125], [133.101242, 594231.8125], [135.116669, 390747.78125], [143.085052, 81511.429688], [144.106445, 55000.507812], [145.101593, 347102.125], [145.133362, 4941635.0], [147.116501, 511178.1875], [149.09552, 48330.410156], [149.132111, 309094.28125], [156.066864, 48715.253906], [156.080643, 183536.8125], [157.083771, 70053.210938], [157.101166, 116802.953125], [158.080673, 230921.4375], [159.116547, 368123.875], [161.132355, 470280.46875], [163.111145, 278920.53125], [163.14798, 187937.640625], [169.100876, 55073.253906], [171.117065, 82760.835938], [173.132263, 150098.625], [175.111649, 134962.5625], [175.147766, 309397.75], [177.12735, 608604.4375], [183.116821, 68385.492188], [183.149216, 52925.988281], [184.095871, 63471.621094], [185.132339, 93708.9375], [187.14769, 145057.265625], [189.127167, 143357.4375], [189.1633, 100003.820312], [191.142151, 89246.484375], [199.148193, 114646.609375], [201.163239, 404067.3125], [211.148697, 80758.632812], [212.12587, 42471.316406], [213.163055, 81621.734375], [215.179703, 154295.203125], [217.158722, 80647.445312], [219.426224, 52282.941406], [225.163788, 60734.265625], [227.179962, 68475.078125], [229.157425, 54814.449219], [231.173645, 83589.273438], [239.177979, 55265.339844], [243.7892, 46160.832031], [252.158661, 97625.726562], [257.190826, 52644.785156], [319.551605, 51680.617188], [321.257874, 130496.21875], [339.268036, 197858.78125], [346.09433, 44022.210938], [483.397705, 69733.320312], [501.318909, 99551.070312], [558.425598, 4608319.0], [576.35437, 817890.5625], [576.435852, 11898029.0], [577.358215, 76166.601562], [577.44165, 60358.035156], [587.024902, 47295.410156]], "ms2_explained_intensity": 0.6369}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.363000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H50N2O8/c1-17(5-8-26(36)32-15-27(37)38)21-6-7-22-28-23(10-12-31(21,22)4)30(3)11-9-20(13-19(30)14-25(28)35)33-24(29(39)40)16-41-18(2)34/h17,19-25,28,33,35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357489", "EXTRACTSCAN": "401", "SCANS": "61", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "61", "FORMULA": "C31H50N2O8", "INCHIAUX": "UBIZULBDLHDOQN-DCOIORGBSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01ta-2920020000-2bb27a68c5ecad3c61d2"}, "peaks": [[52.623211, 2581.023438], [55.05492, 5113.061523], [55.458351, 2671.416504], [60.044998, 7469.768555], [62.372139, 6674.694336], [64.37365, 9920.551758], [65.818947, 2456.688965], [67.054764, 8794.983398], [69.070396, 3759.308594], [73.339027, 3058.462891], [76.036163, 5053.32666], [76.039963, 48905.125], [79.054604, 8237.208008], [81.06691, 3070.005127], [81.07048, 35205.492188], [83.086014, 7630.212402], [85.06543, 4706.784668], [88.03981, 62153.507812], [91.054657, 12753.042969], [92.548553, 7040.677246], [92.55452, 8223.232422], [93.070297, 28929.294922], [95.04908, 3234.890137], [95.085869, 44066.589844], [97.065842, 3634.429688], [102.055031, 9780.329102], [104.070862, 7719.946777], [105.070107, 36245.902344], [106.050079, 44508.703125], [107.085739, 45710.03125], [109.064812, 4451.626953], [109.101379, 23481.5625], [112.075943, 3044.577881], [114.066177, 7947.340332], [117.069473, 3411.041992], [119.085587, 47985.425781], [121.101189, 50375.304688], [123.080276, 4064.102539], [123.116707, 6908.494629], [125.095398, 6103.457031], [128.107086, 3970.007812], [129.068893, 3361.296387], [130.049805, 22995.0625], [130.064804, 14054.371094], [130.086121, 18693.689453], [131.034027, 7700.40625], [131.085419, 21888.101562], [133.100967, 54877.0625], [135.079559, 3831.614746], [135.116608, 42761.554688], [136.119202, 3626.028564], [137.096207, 5181.73291], [142.077042, 3628.467529], [143.084808, 12989.93457], [145.100983, 36458.480469], [145.133377, 8242.027344], [147.116516, 53557.453125], [148.060196, 151177.46875], [149.096069, 5144.580566], [149.132401, 50662.222656], [151.11113, 5120.253906], [156.065033, 7644.893066], [156.080002, 7859.592773], [157.084259, 6693.414551], [157.100708, 15947.243164], [158.080826, 47667.25], [159.116699, 52888.511719], [161.095627, 9106.788086], [161.120117, 5064.211914], [161.132217, 53638.722656], [163.11142, 33758.058594], [163.147858, 22309.251953], [165.126694, 3740.491211], [169.100815, 14026.602539], [171.115997, 17309.699219], [172.095978, 5382.792969], [173.132339, 21909.605469], [175.111816, 23355.443359], [175.147766, 52878.410156], [177.127151, 58437.816406], [181.101395, 3617.289551], [183.115982, 12130.338867], [184.096451, 4240.312988], [185.117081, 4111.069336], [185.132156, 20334.654297], [187.147522, 22976.527344], [189.126892, 18418.998047], [189.163208, 20735.169922], [191.142365, 13011.114258], [195.11702, 4789.362305], [197.132431, 7370.022461], [199.147812, 20892.244141], [199.247391, 3294.749512], [201.16362, 40790.375], [203.142441, 6269.52832], [203.178864, 5961.330078], [205.158539, 3640.743164], [209.132553, 4243.365234], [210.113861, 3773.577148], [211.147202, 18251.457031], [212.127747, 5504.215332], [213.163147, 18387.449219], [215.142792, 4379.713867], [215.178955, 29733.621094], [224.127594, 3787.993652], [225.16246, 7565.933594], [226.141998, 3814.471191], [227.1427, 4367.148926], [227.178635, 13213.379883], [229.15773, 11212.988281], [229.194168, 5634.301758], [231.173065, 5981.670898], [238.144241, 15663.230469], [239.179016, 13964.554688], [241.193665, 4826.993164], [243.17305, 7137.778809], [243.209259, 5734.543945], [245.188782, 3882.539307], [249.161743, 3827.765625], [250.143372, 5599.064941], [252.159683, 17008.257812], [257.189636, 11048.191406], [264.159637, 8017.435547], [265.193512, 5893.421387], [266.174774, 5393.113281], [270.674866, 3719.592529], [278.17453, 5952.750977], [292.191223, 5268.719238], [295.23941, 3866.919922], [304.190887, 5311.03418], [306.206757, 4444.07666], [319.241455, 4244.603516], [321.257111, 36322.917969], [332.220642, 6651.780273], [337.251923, 7184.519531], [339.267487, 49223.351562], [366.932343, 3689.25293], [412.284149, 6437.379395], [414.299866, 73894.382812], [416.118744, 3727.429932], [440.276825, 7423.208496], [450.259827, 9823.887695], [452.328766, 4376.08252], [468.263733, 4281.598145], [501.33429, 15444.166992], [519.33783, 4631.987305], [523.022156, 4160.784668], [543.348572, 21721.335938], [561.352478, 139242.421875], [561.430725, 5710.793457], [564.976807, 4092.961914], [579.363708, 234856.921875], [579.430054, 15142.920898]], "ms2_explained_intensity": 0.8641}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.363000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H50N2O8/c1-17(5-8-26(36)32-15-27(37)38)21-6-7-22-28-23(10-12-31(21,22)4)30(3)11-9-20(13-19(30)14-25(28)35)33-24(29(39)40)16-41-18(2)34/h17,19-25,28,33,35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357490", "EXTRACTSCAN": "402", "SCANS": "62", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "62", "FORMULA": "C31H50N2O8", "INCHIAUX": "UBIZULBDLHDOQN-DCOIORGBSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03dr-1931200000-58d3df7d7671e21fdc2f"}, "peaks": [[52.137619, 6812.728516], [55.055031, 20186.880859], [67.05484, 27437.941406], [69.070442, 17642.988281], [74.023849, 7902.266602], [76.039993, 274343.0], [79.05481, 38807.234375], [81.066231, 7821.426758], [81.070534, 110973.109375], [83.085983, 21562.648438], [85.065376, 82820.03125], [91.054672, 34774.898438], [92.550034, 42592.128906], [93.070374, 114024.742188], [95.050041, 8781.172852], [95.085907, 111391.492188], [97.065269, 12537.535156], [102.018921, 17008.769531], [102.055321, 130848.046875], [105.070122, 114825.03125], [107.08577, 186767.265625], [109.065109, 10601.259766], [109.101433, 96198.820312], [111.080673, 11062.475586], [112.075737, 21024.361328], [113.086533, 9393.314453], [117.069977, 21540.685547], [119.085587, 169790.265625], [119.093918, 4384.123535], [121.10128, 185006.5], [123.080193, 23219.621094], [123.116577, 27983.525391], [125.096001, 21968.441406], [129.069611, 17954.669922], [129.814743, 7604.937012], [130.049957, 53542.144531], [130.06459, 13517.036133], [131.085449, 69215.34375], [132.080521, 14256.919922], [132.10228, 8830.427734], [133.101059, 208103.59375], [135.079971, 10121.213867], [135.116699, 184229.71875], [136.074814, 8117.774902], [136.120331, 9328.067383], [137.095917, 32697.433594], [138.091034, 10744.039062], [143.085587, 56367.492188], [144.092377, 9819.8125], [145.0905, 14064.194336], [145.101059, 163171.578125], [147.116592, 280533.5625], [148.060242, 114268.804688], [149.095718, 25871.34375], [149.132233, 186230.9375], [151.111221, 27021.636719], [155.085052, 21497.724609], [156.065369, 27592.951172], [157.100967, 89848.296875], [158.068787, 15420.051758], [158.081024, 222915.09375], [159.116577, 210235.90625], [160.119614, 8803.501953], [161.095322, 18543.681641], [161.118668, 10875.125977], [161.132248, 201464.765625], [163.111343, 84103.796875], [163.147812, 60968.882812], [165.126923, 11271.110352], [166.122131, 10113.548828], [169.100784, 52256.261719], [171.116898, 73059.28125], [172.096802, 30169.296875], [173.09642, 9241.49707], [173.132431, 97050.640625], [175.112, 40340.140625], [175.147797, 189259.9375], [177.127213, 128682.570312], [183.117188, 46728.574219], [184.321686, 7932.333496], [185.132523, 98711.070312], [186.112076, 14798.277344], [187.110977, 9293.936523], [187.147949, 89809.6875], [189.127701, 60351.296875], [189.146515, 12650.647461], [189.163391, 118420.507812], [191.14238, 35860.921875], [195.116302, 14090.729492], [196.123703, 8104.908203], [197.132462, 35992.324219], [198.113052, 17687.488281], [199.148254, 76095.804688], [200.127838, 13601.992188], [201.126617, 11597.353516], [201.163406, 236561.390625], [203.142654, 25227.4375], [203.178879, 35478.347656], [205.15831, 16560.708984], [209.131409, 19014.238281], [210.1129, 8258.375977], [210.137222, 10324.671875], [211.147812, 112603.367188], [212.12851, 37334.398438], [213.163544, 102354.5625], [215.144669, 17950.652344], [215.179123, 204050.203125], [217.158508, 44066.152344], [217.194473, 11352.65625], [223.147507, 9316.549805], [224.128036, 25757.359375], [225.163635, 48669.566406], [226.1436, 33374.921875], [227.143661, 11478.175781], [227.179245, 63241.871094], [229.158646, 84377.023438], [229.194351, 60117.136719], [231.173553, 41150.980469], [238.143311, 61943.585938], [239.178757, 49617.320312], [240.158386, 19412.646484], [241.19426, 35366.34375], [243.173843, 49735.253906], [243.210526, 63735.683594], [245.189484, 11350.592773], [250.143494, 22034.986328], [251.17746, 13771.025391], [252.159515, 61604.398438], [253.195053, 18504.53125], [254.202347, 9605.407227], [255.209778, 12240.142578], [257.189178, 27614.802734], [264.158936, 34170.882812], [265.193573, 31498.898438], [266.174561, 37767.878906], [267.210175, 10203.995117], [278.175995, 14549.087891], [279.209473, 14947.232422], [280.190063, 16586.033203], [283.205261, 12363.949219], [292.18985, 20919.509766], [295.243469, 10647.87793], [297.221069, 11092.629883], [297.256378, 20381.371094], [304.190063, 34863.347656], [306.20401, 18425.355469], [311.274506, 12250.898438], [318.206329, 23944.712891], [319.24173, 13154.102539], [321.256805, 345801.8125], [332.218109, 23176.746094], [337.253448, 15526.147461], [339.267609, 510826.5], [339.299225, 8736.970703], [357.277039, 20424.472656], [396.289062, 26349.363281], [404.771637, 8455.628906], [412.284515, 13363.299805], [414.299744, 927487.25], [414.344147, 11997.751953], [422.268951, 10917.037109], [432.306671, 28333.546875], [440.278961, 19298.378906], [469.239197, 67433.875], [487.249268, 41476.238281], [543.353882, 11541.546875], [544.27002, 12448.404297], [561.362183, 11671.09375], [562.282227, 57711.9375], [579.374878, 13007.217773]], "ms2_explained_intensity": 0.9748}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.363000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H50N2O8/c1-17(5-8-26(36)32-15-27(37)38)21-6-7-22-28-23(10-12-31(21,22)4)30(3)11-9-20(13-19(30)14-25(28)35)33-24(29(39)40)16-41-18(2)34/h17,19-25,28,33,35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357491", "EXTRACTSCAN": "403", "SCANS": "63", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "63", "FORMULA": "C31H50N2O8", "INCHIAUX": "UBIZULBDLHDOQN-DCOIORGBSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01rb-2920020000-da447e42e2dd4cbc5d4c"}, "peaks": [[55.054958, 25028.501953], [57.51252, 7252.512695], [60.044979, 40990.675781], [64.373589, 48218.914062], [64.382683, 11965.898438], [64.930573, 8853.225586], [67.054878, 33849.664062], [69.070473, 14838.787109], [71.268677, 7719.000488], [76.03997, 162882.828125], [79.054703, 39675.578125], [81.070457, 123769.945312], [83.085968, 31952.087891], [84.044968, 11418.220703], [84.081032, 23496.580078], [85.065277, 12045.898438], [86.096779, 15886.893555], [88.039833, 241712.15625], [91.054901, 43941.605469], [92.553253, 53025.230469], [92.967163, 8032.458008], [93.070396, 106118.273438], [95.086037, 149025.484375], [102.055122, 30381.123047], [105.070137, 121130.539062], [105.451263, 8627.853516], [106.050217, 200869.5625], [107.085793, 142456.90625], [109.065071, 17731.804688], [109.101387, 91201.679688], [109.815117, 7973.679199], [114.091667, 22547.271484], [117.06958, 14134.685547], [119.085548, 167246.359375], [121.093086, 13614.720703], [121.101257, 183055.3125], [123.080193, 17697.089844], [123.116432, 25737.472656], [125.095802, 25152.414062], [128.106537, 16382.80957], [130.049759, 102888.640625], [130.086044, 34713.386719], [131.033737, 27995.507812], [131.085373, 69196.632812], [132.101974, 10891.712891], [133.101074, 195400.703125], [135.11673, 167431.109375], [137.096481, 14891.389648], [143.085358, 44906.234375], [145.100906, 114588.0625], [145.133057, 45523.542969], [146.136414, 20906.621094], [147.116699, 234250.890625], [148.060181, 551637.6875], [149.095886, 15556.481445], [149.132446, 160333.625], [151.111343, 25287.433594], [152.107178, 11041.110352], [155.085541, 21184.669922], [156.065125, 45429.234375], [157.101456, 58481.257812], [158.081009, 168688.578125], [159.116623, 172726.765625], [161.095566, 23863.054688], [161.132172, 217903.046875], [163.111206, 113424.101562], [163.148148, 79408.179688], [165.126572, 10075.337891], [169.100677, 34535.1875], [171.116592, 59546.304688], [172.096359, 16506.015625], [173.132339, 74198.859375], [175.111923, 92120.96875], [175.147919, 135160.03125], [177.127213, 138423.953125], [181.100845, 12889.428711], [182.323074, 8885.544922], [183.116394, 36490.070312], [185.132446, 61346.609375], [187.111969, 18220.179688], [187.148209, 72872.84375], [189.12738, 81649.734375], [189.163223, 61317.175781], [191.143188, 42199.109375], [197.132767, 29343.283203], [198.112549, 13952.223633], [199.148361, 62675.726562], [201.163422, 159842.828125], [203.142426, 31401.494141], [203.17923, 23072.806641], [211.147705, 80029.6875], [212.127625, 22182.244141], [213.163361, 50896.308594], [215.143631, 16715.566406], [215.178894, 96321.578125], [217.157639, 40963.417969], [225.163696, 43292.234375], [226.142761, 13604.487305], [227.17926, 39663.558594], [229.158798, 59730.761719], [229.194977, 40526.917969], [231.172928, 26198.835938], [238.143387, 61764.105469], [239.17926, 63139.265625], [241.193863, 21344.130859], [243.173325, 25078.5], [243.210052, 41035.183594], [250.143051, 26983.765625], [252.159058, 55743.382812], [257.18985, 49612.410156], [264.159882, 43854.769531], [265.194092, 19582.148438], [266.17511, 27150.251953], [278.173248, 21721.785156], [281.226776, 11606.072266], [292.188446, 14589.064453], [295.241608, 18118.775391], [297.255768, 26645.796875], [304.189362, 18874.404297], [318.204926, 15683.761719], [321.256775, 141506.796875], [332.220001, 25312.732422], [339.267517, 223594.125], [363.381134, 10536.610352], [396.285706, 10877.19043], [414.29953, 225249.8125], [472.485809, 9011.765625], [519.33728, 15174.275391], [526.425659, 20820.125], [561.352844, 78864.328125], [561.433228, 80327.921875], [579.360901, 775586.8125], [579.440002, 174372.484375]], "ms2_explained_intensity": 0.8575}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.363000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H50N2O8/c1-17(5-8-26(36)32-15-27(37)38)21-6-7-22-28-23(10-12-31(21,22)4)30(3)11-9-20(13-19(30)14-25(28)35)33-24(29(39)40)16-41-18(2)34/h17,19-25,28,33,35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357492", "EXTRACTSCAN": "404", "SCANS": "64", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "64", "FORMULA": "C31H50N2O8", "INCHIAUX": "UBIZULBDLHDOQN-DCOIORGBSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-1942200000-16ec1eedbd92fd343f56"}, "peaks": [[50.68314, 18718.580078], [51.358021, 19836.775391], [55.055, 50592.640625], [62.042301, 21994.617188], [67.054848, 92855.882812], [69.070427, 68087.195312], [74.024277, 21191.914062], [76.03997, 806455.8125], [79.054787, 128958.9375], [81.070488, 330523.28125], [83.08596, 99132.0625], [85.065208, 255847.375], [91.054482, 183436.328125], [92.547722, 62322.835938], [92.553917, 152707.140625], [93.070312, 399486.21875], [94.314423, 23658.494141], [95.049171, 23341.109375], [95.085861, 431115.09375], [97.065163, 25229.119141], [97.101479, 31907.001953], [102.018768, 62516.667969], [102.055313, 464230.375], [105.070168, 464616.34375], [107.085762, 621536.375], [109.101357, 364728.15625], [111.080467, 41299.828125], [112.076111, 30215.271484], [117.069923, 76885.03125], [117.56485, 27349.478516], [119.077461, 45430.007812], [119.085587, 521679.96875], [121.101196, 552518.5], [123.080177, 49263.535156], [123.116631, 100684.625], [125.095787, 62219.96875], [129.069885, 64610.953125], [130.04985, 146939.5625], [131.085464, 288024.90625], [133.101181, 652980.9375], [135.080444, 45847.820312], [135.116669, 534940.9375], [135.125702, 14992.362305], [137.095886, 84610.445312], [137.69635, 23312.933594], [143.085632, 155544.921875], [145.100952, 544140.1875], [147.080322, 38841.332031], [147.105286, 44531.550781], [147.116592, 670891.875], [148.060043, 333004.75], [149.09584, 91022.976562], [149.132431, 551048.625], [151.111496, 101471.351562], [152.106781, 30330.873047], [155.084915, 47119.984375], [156.065369, 106596.757812], [157.100906, 238098.90625], [158.071198, 20472.3125], [158.080887, 923577.75], [159.116516, 634131.75], [159.12883, 53216.332031], [161.095169, 40659.136719], [161.132126, 781204.75], [161.144852, 51117.195312], [163.111374, 316615.125], [163.147766, 252055.3125], [165.126785, 55690.070312], [166.122391, 47632.84375], [169.101074, 83465.671875], [171.116516, 188570.40625], [172.096832, 128149.742188], [173.132156, 263260.96875], [175.111237, 171297.359375], [175.147812, 751535.0625], [175.162918, 38050.828125], [177.127167, 445381.9375], [177.163071, 65434.097656], [183.116638, 92329.671875], [184.097244, 29415.296875], [185.132523, 318533.5625], [186.112457, 33561.347656], [187.111588, 32480.820312], [187.148315, 306361.53125], [189.127289, 186062.296875], [189.163391, 415314.15625], [191.142517, 115219.351562], [197.132736, 138006.65625], [198.111893, 58344.574219], [199.148026, 310562.5], [200.127304, 46482.078125], [201.163467, 1183418.375], [203.142395, 151438.203125], [203.179138, 175162.0625], [205.159241, 46641.816406], [209.13298, 34227.601562], [210.11203, 59329.6875], [211.147675, 345323.09375], [212.127899, 141541.171875], [213.163757, 317273.0], [215.144257, 67564.304688], [215.179016, 872627.0], [217.158264, 123115.125], [217.19429, 46219.773438], [223.146942, 23675.929688], [224.127365, 64115.75], [225.163544, 212288.984375], [226.143936, 113277.6875], [227.178696, 206815.25], [229.158524, 280369.9375], [229.193787, 204793.3125], [231.173981, 97793.453125], [237.163956, 31885.863281], [238.143387, 260364.875], [239.178894, 291836.5625], [240.159012, 70881.242188], [241.194763, 144068.234375], [243.174072, 121317.359375], [243.209198, 185114.609375], [245.189453, 54629.851562], [250.143036, 83042.617188], [251.179153, 50410.03125], [252.159149, 225739.09375], [253.194397, 78299.703125], [254.202408, 139493.59375], [255.172623, 33648.628906], [255.210831, 73132.257812], [257.189819, 149700.5625], [264.159424, 139432.15625], [265.195679, 139069.484375], [266.174561, 77830.953125], [278.175232, 93992.898438], [279.209869, 50227.414062], [280.189728, 61030.179688], [283.206055, 49754.859375], [292.190308, 107035.171875], [295.24118, 69545.476562], [297.223541, 47510.261719], [297.257263, 92989.414062], [304.190186, 101874.320312], [306.204651, 60708.402344], [311.236755, 43588.269531], [311.271667, 41433.890625], [318.205322, 92719.40625], [320.219727, 37258.226562], [321.228485, 28463.333984], [321.257019, 1375003.875], [321.295807, 48018.527344], [332.221497, 84144.0625], [339.267609, 1984058.0], [358.236511, 34021.257812], [368.296783, 28567.902344], [396.288208, 82906.9375], [414.299561, 4376281.5], [432.308472, 39805.890625]], "ms2_explained_intensity": 0.9814}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.394000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-34(25,26)3)33(2)15-13-24(17-23(33)18-28(32)37)35-19-29(38)22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24?,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357493", "EXTRACTSCAN": "405", "SCANS": "65", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "65", "FORMULA": "C34H52N2O5", "INCHIAUX": "OJBIAFRNPSQKQK-WYYJZIAESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-01b9-1910040000-2f61e674d719c2d3c492"}, "peaks": [[53.910332, 12536.336914], [55.05492, 30943.25], [57.94286, 17551.841797], [59.01881, 15080.670898], [61.264568, 21506.324219], [63.262402, 25275.365234], [63.265919, 220575.515625], [63.280998, 12822.240234], [67.054993, 45158.121094], [73.575912, 15535.793945], [76.039917, 179216.375], [79.054787, 66698.351562], [81.070511, 185843.21875], [83.08606, 41113.566406], [87.273842, 17649.804688], [91.054657, 94819.679688], [92.547127, 37822.675781], [92.553589, 116985.820312], [93.070328, 229876.484375], [94.487679, 16401.6875], [95.085953, 286876.1875], [103.054489, 133294.453125], [104.070778, 49670.785156], [105.070107, 223908.484375], [107.0858, 280370.46875], [108.044632, 47718.285156], [109.101242, 86323.179688], [110.060204, 42525.582031], [112.075813, 32153.492188], [119.085442, 190522.796875], [120.080856, 3069746.75], [121.101128, 266716.3125], [121.109123, 24057.007812], [122.096764, 29915.214844], [123.067863, 379985.34375], [123.116791, 25192.576172], [125.096947, 19484.054688], [128.76828, 15758.669922], [130.065216, 33468.375], [131.085495, 93350.34375], [133.101074, 270574.46875], [135.079819, 27849.759766], [135.116455, 245031.765625], [138.091141, 1727166.125], [143.085876, 38872.578125], [145.100983, 210719.75], [147.081146, 22864.943359], [147.116638, 299869.65625], [147.128159, 23958.384766], [149.095505, 33181.542969], [149.13237, 217840.5625], [151.076035, 22525.890625], [151.111603, 35912.980469], [153.12709, 18049.800781], [155.085449, 27205.03125], [156.065842, 21138.794922], [157.100906, 71594.71875], [158.081009, 142825.546875], [158.093689, 21386.175781], [159.116653, 239423.609375], [159.35582, 16554.791016], [161.132126, 258103.171875], [163.111557, 141569.140625], [163.147797, 96273.289062], [169.100632, 29838.183594], [171.116577, 62622.980469], [172.097382, 18140.095703], [173.132065, 115706.46875], [175.112259, 62923.390625], [175.147659, 240357.59375], [177.127075, 354597.25], [183.116776, 51089.929688], [184.096649, 24775.666016], [185.132309, 76674.273438], [186.113541, 27255.605469], [187.147629, 96863.140625], [189.127411, 87608.164062], [189.164108, 67056.085938], [191.142639, 60859.78125], [197.132187, 24723.326172], [198.112991, 18647.582031], [199.148331, 76576.445312], [201.162842, 194195.28125], [203.144165, 51556.886719], [209.133331, 22297.707031], [211.148026, 58903.351562], [213.163376, 73051.734375], [215.179474, 97274.6875], [217.159729, 30608.222656], [223.1474, 18618.658203], [224.128891, 25252.923828], [225.164276, 51354.984375], [227.179611, 47743.105469], [229.158966, 70312.585938], [229.194916, 35277.917969], [231.173416, 34469.953125], [237.1642, 23475.605469], [238.143829, 53752.902344], [239.179108, 59151.808594], [241.193649, 21099.884766], [243.173691, 37248.992188], [243.210846, 23011.173828], [250.142792, 20062.550781], [252.159317, 56567.804688], [253.194214, 25382.652344], [257.190613, 49761.289062], [261.497772, 18042.730469], [264.158875, 26635.552734], [278.173248, 19824.382812], [297.257324, 20953.050781], [321.257874, 96256.898438], [332.21933, 17609.345703], [339.267975, 177356.234375], [414.297272, 87144.257812], [442.333191, 22505.494141], [533.372986, 337629.9375], [551.383606, 502755.25], [569.39386, 3979566.0], [570.396118, 21119.316406]], "ms2_explained_intensity": 0.752}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.394000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-34(25,26)3)33(2)15-13-24(17-23(33)18-28(32)37)35-19-29(38)22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24?,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357494", "EXTRACTSCAN": "406", "SCANS": "66", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "66", "FORMULA": "C34H52N2O5", "INCHIAUX": "OJBIAFRNPSQKQK-WYYJZIAESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00y0-1910020000-77047637fdb40f46d355"}, "peaks": [[55.055019, 94905.546875], [61.264629, 53516.617188], [63.265999, 329065.78125], [67.054947, 105471.59375], [69.070671, 54380.03125], [69.075287, 37599.328125], [75.921539, 46213.332031], [76.03997, 528015.375], [76.561974, 46761.167969], [79.05481, 146160.21875], [79.790283, 42353.003906], [81.070549, 451438.40625], [83.086014, 106368.28125], [85.065559, 53803.636719], [86.419022, 47183.316406], [90.664902, 60017.984375], [91.054878, 231449.578125], [92.552406, 367119.71875], [93.070312, 497776.125], [95.085983, 563035.8125], [99.886322, 45828.804688], [103.054588, 258338.671875], [105.07016, 448260.8125], [107.085777, 591805.875], [108.044952, 103371.226562], [109.101807, 258729.3125], [119.085587, 594095.625], [120.080917, 6609396.5], [121.064827, 48959.164062], [121.101257, 678241.875], [123.068001, 1397070.75], [123.0812, 60050.832031], [123.117477, 59136.617188], [129.188889, 44253.710938], [130.065659, 66078.234375], [131.085434, 204240.875], [133.101074, 738715.25], [135.116852, 647274.75], [137.096268, 81702.148438], [138.091202, 5598006.0], [143.085495, 113884.234375], [145.100922, 364610.09375], [147.116714, 787821.875], [149.096603, 66880.328125], [149.132355, 606740.5625], [151.111511, 60463.203125], [156.06572, 75038.664062], [157.101532, 130024.117188], [158.080963, 582476.0], [159.11673, 600996.9375], [161.132172, 644702.75], [163.111435, 418797.71875], [163.147949, 253960.078125], [169.10112, 127405.484375], [171.116837, 144929.4375], [173.132645, 231710.3125], [175.111954, 182220.90625], [175.148026, 668848.75], [177.127182, 734865.8125], [183.116867, 88178.507812], [185.13237, 180384.578125], [187.148178, 238172.78125], [189.127625, 220787.734375], [189.163757, 253215.90625], [191.143219, 154320.84375], [197.134735, 94003.570312], [199.148331, 110692.453125], [201.163376, 377960.03125], [203.143814, 81473.078125], [203.179764, 113357.421875], [211.148483, 189767.25], [213.16362, 203053.109375], [215.179825, 309465.125], [217.159058, 99499.742188], [225.163437, 128197.5625], [227.179047, 154880.84375], [228.332245, 51945.867188], [229.159409, 171206.484375], [229.195419, 93774.46875], [231.17485, 127282.40625], [238.143387, 120841.476562], [239.179382, 184929.359375], [240.159363, 61369.453125], [241.195328, 83743.507812], [242.330826, 49907.792969], [243.17305, 78871.914062], [243.211121, 103078.765625], [250.145554, 62389.640625], [252.158691, 161056.015625], [257.190521, 105456.226562], [321.256989, 474386.0625], [332.222687, 96567.875], [339.26828, 632437.9375], [414.299438, 701328.5625], [534.324951, 80344.328125], [551.383972, 845081.3125], [569.394165, 6167689.0]], "ms2_explained_intensity": 0.8185}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "591.378000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-34(25,26)3)33(2)15-13-24(17-23(33)18-28(32)37)35-19-29(38)22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24?,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357495", "EXTRACTSCAN": "407", "SCANS": "67", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "67", "FORMULA": "C34H52N2O5", "INCHIAUX": "OJBIAFRNPSQKQK-WYYJZIAESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0006-0300090000-1b450a55854119d4234a"}, "peaks": [[55.05513, 4993.0], [56.063419, 5079.49707], [60.820702, 11088.853516], [63.479259, 5980.847168], [65.70472, 25736.017578], [65.708618, 196885.140625], [76.040047, 8077.997559], [80.168808, 5494.470703], [91.055206, 7749.021973], [92.549156, 22051.330078], [93.070374, 14517.298828], [95.085762, 12677.021484], [105.070038, 24725.533203], [107.085793, 22233.984375], [107.453163, 6018.760254], [109.100853, 6729.878418], [114.091087, 10109.759766], [119.085701, 23918.863281], [120.080994, 14446.133789], [121.101257, 11417.302734], [130.06459, 14642.075195], [131.084976, 12673.527344], [132.101761, 15101.831055], [133.100922, 20269.074219], [135.116364, 18854.443359], [143.072571, 6568.212891], [144.070007, 11939.65625], [144.080582, 144441.046875], [145.101303, 15160.204102], [145.133591, 11608.788086], [146.09613, 30638.861328], [146.615204, 6438.444824], [147.116638, 12574.643555], [147.841187, 22633.470703], [149.131836, 7666.978027], [156.080872, 20622.505859], [157.088593, 139166.84375], [157.100311, 7199.047363], [158.096069, 60772.3125], [159.076645, 7217.47168], [159.116089, 15037.131836], [160.076004, 10403.012695], [163.111984, 7776.72998], [168.080856, 10064.566406], [169.088364, 7129.481445], [170.084442, 12303.537109], [170.096146, 725032.3125], [171.116974, 9682.671875], [172.111588, 10579.388672], [173.131866, 10223.94043], [175.112442, 8022.095703], [177.126862, 16890.695312], [181.088577, 12489.219727], [182.095657, 32273.375], [184.112091, 65937.757812], [186.091599, 12856.352539], [196.111923, 61978.359375], [197.119553, 8739.757812], [198.127502, 15335.885742], [200.107513, 7450.470215], [210.127914, 12475.791992], [220.111023, 7507.79541], [232.293549, 5967.847656], [234.128143, 19506.425781], [343.091919, 6665.058105], [392.259216, 20374.666016], [418.271851, 17143.984375], [498.337067, 18434.851562], [516.348328, 96697.445312], [529.378418, 65247.546875], [533.375427, 12825.066406], [534.357727, 57042.152344], [545.380798, 29513.076172], [547.38855, 190042.59375], [565.828796, 6504.604004], [573.366882, 77590.828125], [591.180481, 22513.785156], [591.378296, 3664851.25], [592.377991, 12267.466797]], "ms2_explained_intensity": 0.371}, {"metadata": {"COMPOUND_NAME": "Phosphoethanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "573.328000", "EXACTMASS": "572.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O8P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38-39(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357496", "EXTRACTSCAN": "408", "SCANS": "68", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "68", "FORMULA": "C28H49N2O8P", "INCHIAUX": "JPPHRTHQQJMCMM-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0adi-2910340000-dadcdf60afc7b7cb041d"}, "peaks": [[50.81538, 5633.483887], [52.81459, 2827.158691], [52.81683, 10512.504883], [55.7976, 2478.86499], [56.050098, 5076.087402], [60.261162, 2688.066406], [61.026058, 2525.016357], [61.701809, 7556.409668], [63.703072, 9015.135742], [67.054817, 4588.803711], [76.039917, 18209.332031], [79.054741, 6240.89502], [81.070503, 20852.384766], [81.694641, 2514.605957], [83.085999, 2690.832764], [85.065598, 4146.931641], [91.054764, 8835.165039], [92.549957, 22366.861328], [93.070129, 17472.585938], [95.085907, 18714.388672], [95.8517, 3078.026123], [102.055252, 39415.917969], [102.710838, 2771.244873], [105.070007, 17888.072266], [106.065369, 5057.672363], [107.085823, 24253.183594], [109.101501, 16903.818359], [119.085709, 23213.759766], [120.080917, 5290.080078], [121.101357, 25540.525391], [123.11702, 3263.321289], [124.076027, 4972.515137], [131.085754, 8415.875977], [133.101059, 33293.714844], [135.116638, 25034.021484], [137.025986, 3114.419434], [142.014618, 3897.274902], [142.016708, 1804.040161], [142.026169, 130277.671875], [143.085266, 7386.560059], [145.10083, 21219.4375], [147.116592, 27639.179688], [149.096725, 5484.777832], [149.13237, 24935.263672], [151.075333, 3196.560547], [156.065414, 4052.942383], [157.101089, 8015.598145], [158.080902, 16906.132812], [159.116699, 28747.117188], [161.095886, 4731.956055], [161.132263, 29925.955078], [163.112061, 18016.960938], [163.148193, 9605.09668], [169.10051, 6231.990723], [171.116943, 9016.100586], [173.13269, 11688.19043], [175.111847, 13226.373047], [175.147949, 21525.9375], [177.127075, 25377.525391], [179.693634, 3161.888672], [180.041611, 3738.667725], [183.116928, 3705.090332], [185.132202, 6564.502441], [187.148163, 10791.746094], [187.164078, 3320.643311], [189.127625, 13542.706055], [189.16333, 6945.358398], [191.142868, 6001.15625], [197.132812, 7650.067383], [199.148514, 12722.242188], [200.032135, 12481.719727], [201.163437, 24896.085938], [203.181076, 3761.462646], [205.156891, 3347.254639], [211.148224, 10340.631836], [212.161545, 3189.510254], [213.163773, 6464.82373], [215.179733, 13747.946289], [217.159119, 3533.811523], [217.195618, 3126.818115], [224.666672, 3773.827881], [225.163925, 6857.509766], [227.179947, 5345.22998], [229.159561, 9478.430664], [229.19516, 3325.607422], [239.179367, 9002.449219], [243.174179, 4994.327148], [243.210693, 3917.753418], [252.158234, 5528.774414], [266.174225, 4826.118164], [292.018768, 3480.312256], [321.257172, 20177.273438], [339.267914, 22153.107422], [356.29483, 8505.15332], [370.197174, 3924.237793], [414.299255, 18783.986328], [457.341614, 113871.992188], [475.352325, 181963.921875], [498.246887, 4233.928711], [503.740173, 3548.285889], [544.380188, 3632.638672], [555.318481, 129965.875], [555.404053, 5237.503906], [556.338379, 3715.930176], [573.333862, 213517.453125], [576.865662, 4183.194336]], "ms2_explained_intensity": 0.8197}, {"metadata": {"COMPOUND_NAME": "Phosphoethanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "573.329000", "EXACTMASS": "572.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O8P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38-39(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357497", "EXTRACTSCAN": "409", "SCANS": "69", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "69", "FORMULA": "C28H49N2O8P", "INCHIAUX": "JPPHRTHQQJMCMM-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0a4i-2920650000-4c6c00ce9088a2af3c31"}, "peaks": [[50.815392, 88109.140625], [50.99107, 3416.080566], [52.816551, 24035.847656], [53.828159, 2619.050293], [55.05471, 11939.536133], [60.182201, 3147.374023], [60.890301, 3878.328613], [61.701679, 52524.902344], [63.697201, 8076.07373], [63.70285, 55520.886719], [67.054962, 25271.625], [69.07032, 10239.568359], [71.629822, 3504.700195], [73.699753, 3399.099365], [76.03997, 93646.484375], [79.054749, 26335.404297], [80.562218, 3230.021484], [81.070427, 89345.46875], [81.809196, 3614.20874], [83.085617, 11513.844727], [85.06498, 15039.90625], [85.875954, 4747.937012], [87.045387, 3291.278076], [91.054688, 39023.6875], [92.552299, 31867.636719], [93.070374, 79358.03125], [95.04953, 5826.081055], [95.085953, 108858.429688], [97.101089, 5904.617188], [101.071342, 34950.464844], [102.054703, 7890.554199], [105.07016, 77925.359375], [107.08577, 120367.804688], [109.064423, 4216.930664], [109.101387, 55261.753906], [110.071098, 6080.131836], [111.08046, 5708.635254], [112.075363, 9162.583008], [114.333237, 4835.951172], [117.069733, 11295.125977], [119.077957, 5745.17334], [119.085709, 103891.867188], [120.080513, 11715.507812], [121.101257, 119036.671875], [123.080254, 7569.335938], [123.1166, 24182.896484], [124.074944, 9993.541992], [125.095581, 6814.202637], [128.062485, 5188.68457], [129.069138, 9336.930664], [130.049301, 4823.366699], [130.064514, 4784.219727], [131.085464, 42273.347656], [133.091492, 5628.630371], [133.101089, 136105.359375], [135.080246, 7806.925781], [135.116592, 111053.53125], [136.075317, 4742.981445], [137.095673, 15618.604492], [138.090546, 8343.862305], [142.02623, 386605.65625], [142.036346, 4826.785645], [142.049896, 5320.652344], [143.085526, 25581.472656], [144.092499, 5720.955078], [145.101028, 97204.054688], [147.078064, 3873.24707], [147.105621, 6429.112305], [147.116653, 130416.5625], [149.095383, 14395.129883], [149.132523, 89690.804688], [150.090881, 10412.036133], [151.074982, 18433.21875], [151.110901, 15649.760742], [152.106705, 5684.010742], [155.084534, 11883.680664], [156.06485, 16186.079102], [157.10083, 33410.589844], [158.068924, 5647.865234], [158.080933, 83059.703125], [159.103333, 4385.74707], [159.116592, 114239.390625], [161.094818, 8815.327148], [161.132309, 118092.757812], [163.11174, 60478.773438], [163.147888, 57289.648438], [165.126312, 5956.103516], [166.121201, 7109.021484], [166.246338, 4140.158203], [168.101242, 5036.795898], [169.1008, 15892.056641], [171.116501, 35374.539062], [172.096039, 5579.829102], [172.123398, 4031.340088], [173.132355, 52218.308594], [175.111877, 32061.115234], [175.133194, 7381.45166], [175.147797, 110444.609375], [177.127136, 150734.640625], [177.162643, 7241.152832], [180.041489, 5198.14209], [183.101212, 3765.430664], [183.116074, 19886.701172], [184.097656, 5350.849121], [185.132248, 38901.375], [187.110992, 5927.941895], [187.148499, 48348.136719], [189.127106, 34268.132812], [189.1633, 33001.613281], [191.142792, 24594.396484], [196.124069, 4409.98584], [197.13205, 18732.867188], [198.086761, 5778.725586], [198.112259, 5573.899902], [199.147339, 40761.871094], [201.126038, 6109.181641], [201.144501, 7747.521973], [201.163452, 170022.0], [202.085403, 5778.351562], [203.142319, 15798.21582], [203.178131, 14154.1875], [205.15773, 8021.01123], [209.131622, 5940.158203], [211.14827, 41603.46875], [212.127487, 14708.271484], [213.163727, 39171.023438], [215.144485, 9027.386719], [215.17897, 93857.851562], [217.158951, 22884.181641], [217.194611, 8026.805176], [224.128082, 4743.477539], [225.164246, 18880.082031], [226.143173, 6029.931641], [227.178436, 14393.948242], [229.15831, 25539.724609], [229.193741, 18375.298828], [231.174225, 25351.583984], [234.147125, 4840.759277], [238.143402, 16104.267578], [239.179016, 28714.384766], [240.159439, 5100.604492], [241.193604, 11398.797852], [243.17395, 13428.9375], [243.210281, 15685.615234], [245.189911, 5028.521484], [250.142685, 8704.523438], [251.179031, 6413.532715], [252.160034, 21938.046875], [253.194275, 6234.162109], [255.210281, 5341.625488], [257.190033, 23203.345703], [264.160095, 9266.604492], [265.193909, 9435.824219], [266.174347, 5588.739746], [279.209106, 9771.612305], [280.190826, 6464.302246], [292.190521, 8952.425781], [297.220306, 4784.088379], [297.257141, 15129.31543], [304.190186, 9196.579102], [306.205475, 5375.15625], [311.23587, 6637.507812], [318.203674, 6041.642578], [321.257721, 61804.492188], [332.220276, 6050.703125], [335.23587, 4113.234863], [339.267426, 77752.34375], [381.325439, 6961.481445], [382.308716, 42724.777344], [396.289307, 6911.105469], [404.922607, 4810.916504], [414.30069, 32472.263672], [439.331635, 95921.398438], [457.341675, 1585852.375], [458.353546, 6101.403809], [475.3526, 426747.4375], [480.287598, 34761.210938], [498.230743, 5824.806152], [498.292267, 17315.699219], [537.30542, 19355.824219], [555.318542, 924853.9375], [573.332092, 958323.6875]], "ms2_explained_intensity": 0.8518}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "617.319000", "EXACTMASS": "616.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H49N2O10P/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(27(36)37)15-41-42(38,39)40/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)(H2,38,39,40)/t16-,17+,18?,19-,20+,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357498", "EXTRACTSCAN": "410", "SCANS": "70", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "70", "FORMULA": "C29H49N2O10P", "INCHIAUX": "AFJOFPVFERIGRJ-ATWSSQPGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0udr-3920050000-6060fba247951c9adffa"}, "peaks": [[52.107288, 5521.540527], [55.054958, 12460.758789], [55.703381, 56434.03125], [56.373421, 5834.909668], [57.70438, 6924.091797], [61.2159, 6245.315918], [64.380836, 5811.834961], [66.589607, 19126.25], [67.054863, 23094.103516], [68.41169, 6256.259766], [68.590523, 7500.165527], [69.070457, 9668.19043], [69.685699, 6018.797852], [70.029243, 6458.766602], [76.036118, 7833.932129], [76.039963, 108709.765625], [79.054588, 23959.634766], [81.070457, 75341.867188], [83.085953, 9475.290039], [85.065178, 12611.59668], [88.039833, 531643.5], [88.044434, 5995.123047], [91.054626, 25566.724609], [92.551964, 35415.851562], [93.070343, 69359.359375], [95.049309, 6785.472656], [95.08596, 72414.242188], [105.07019, 82501.078125], [107.085777, 110434.015625], [109.075928, 10786.066406], [109.101387, 59896.097656], [110.687843, 6288.580566], [112.075699, 12378.051758], [117.070312, 12604.999023], [119.085571, 100045.65625], [120.08094, 12913.199219], [121.101242, 115442.328125], [123.080856, 13418.618164], [123.11673, 21468.257812], [125.096008, 9525.899414], [129.069717, 8424.982422], [131.085312, 48904.847656], [133.101028, 122618.484375], [135.080353, 9549.110352], [135.116669, 100297.210938], [137.095535, 14440.696289], [138.090836, 8046.726562], [143.085556, 26884.091797], [144.022095, 5913.899414], [145.061142, 10553.101562], [145.101044, 102606.140625], [147.116623, 109418.476562], [149.095779, 18861.009766], [149.132355, 100560.171875], [151.111557, 12328.545898], [155.085297, 11504.023438], [156.065536, 11633.493164], [157.100998, 29510.248047], [158.080887, 102047.6875], [159.116592, 77367.640625], [161.095352, 11800.533203], [161.132187, 95225.671875], [163.111374, 51351.058594], [163.148071, 44846.808594], [165.128143, 8464.296875], [166.085297, 11409.019531], [169.101151, 26529.130859], [170.092041, 8816.048828], [171.116699, 24220.367188], [172.096695, 8751.727539], [173.132172, 43445.984375], [175.111481, 33435.359375], [175.147781, 112786.304688], [177.127106, 125339.046875], [177.163422, 9073.762695], [180.102249, 7940.290527], [183.116699, 13629.013672], [185.132278, 45975.765625], [186.01593, 336020.53125], [186.032715, 13797.231445], [187.14801, 50793.273438], [189.127197, 39523.5], [189.163773, 42090.511719], [191.142563, 32286.732422], [197.131729, 13922.411133], [199.148285, 48111.296875], [201.163559, 191901.5625], [201.18158, 13571.186523], [203.143021, 12586.605469], [203.179474, 16538.832031], [211.148422, 46159.144531], [212.128082, 21406.515625], [213.1633, 38956.871094], [215.144257, 11024.785156], [215.179138, 121024.421875], [217.158554, 27908.15625], [217.194077, 8184.25], [224.129333, 9036.941406], [225.16423, 19507.021484], [226.143631, 12590.287109], [227.178909, 23415.808594], [229.158447, 30395.617188], [229.194382, 21844.773438], [231.174149, 17542.117188], [238.143234, 28365.501953], [239.178894, 37936.621094], [241.131058, 10601.602539], [241.195389, 11453.819336], [243.174484, 20700.091797], [243.210419, 20895.189453], [245.190323, 9177.152344], [252.159164, 25309.779297], [253.194168, 9583.717773], [257.189209, 20469.919922], [264.158905, 15242.551758], [265.194458, 10907.407227], [266.175232, 20944.740234], [292.190796, 11726.019531], [304.188141, 9309.044922], [306.205444, 12209.195312], [318.20575, 7530.089844], [321.25708, 85266.554688], [332.222626, 8915.936523], [339.267426, 140141.6875], [414.300018, 152453.9375], [426.300568, 27750.052734], [483.321442, 30579.212891], [501.331543, 1024054.875], [513.358154, 8343.337891], [519.342834, 135667.015625], [524.275146, 20578.517578], [558.063354, 8035.92334], [581.295288, 19150.041016], [599.308289, 383548.65625], [599.394592, 16672.597656], [617.317993, 149552.171875], [617.411133, 34378.289062], [620.037231, 6961.016602]], "ms2_explained_intensity": 0.9403}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "617.320000", "EXACTMASS": "616.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H49N2O10P/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(27(36)37)15-41-42(38,39)40/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)(H2,38,39,40)/t16-,17+,18?,19-,20+,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357499", "EXTRACTSCAN": "411", "SCANS": "71", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "71", "FORMULA": "C29H49N2O10P", "INCHIAUX": "AFJOFPVFERIGRJ-ATWSSQPGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-3920020000-2641f80257e3e5e09248"}, "peaks": [[50.792801, 2477.836426], [55.055012, 4087.474121], [55.703232, 7582.365234], [57.704281, 5418.819336], [66.5896, 4570.182129], [67.054817, 5779.866699], [67.142967, 2772.117676], [68.590523, 3027.833252], [69.070427, 7519.533203], [70.029404, 3612.88501], [73.549744, 3478.132568], [73.7118, 3593.289307], [76.039978, 51151.652344], [79.05471, 10674.898438], [81.070511, 33609.550781], [82.503548, 3363.366699], [83.085861, 8097.609375], [85.065002, 3863.885742], [88.031792, 5052.946289], [88.03981, 308098.625], [88.044609, 3678.592041], [88.047737, 5132.208496], [91.054497, 15908.764648], [92.553078, 19729.619141], [93.070442, 27114.158203], [95.080963, 4300.095703], [95.086052, 38847.261719], [97.10083, 3324.361816], [105.070107, 29794.302734], [107.08577, 53443.550781], [109.076103, 4731.942383], [109.101433, 23750.054688], [110.071358, 10719.112305], [113.895699, 3257.51709], [117.069702, 5858.297363], [119.085564, 49352.398438], [120.080856, 19652.208984], [121.101303, 47633.875], [123.080368, 7270.807617], [123.1166, 9660.533203], [129.06958, 4478.841797], [131.085709, 24330.978516], [133.100998, 55511.0], [135.116638, 54412.636719], [138.091263, 5369.003906], [142.025925, 7881.402832], [143.08519, 11147.360352], [145.100983, 38163.816406], [147.116531, 71468.429688], [149.095612, 4221.858398], [149.132248, 52350.992188], [151.07518, 25546.539062], [151.111511, 5008.724121], [152.080536, 4235.464355], [155.085434, 7159.088867], [156.064911, 7422.724609], [156.077148, 8744.425781], [157.1008, 18395.333984], [158.080948, 60531.21875], [159.116486, 46685.179688], [161.096008, 4396.114746], [161.132111, 51977.441406], [163.111389, 26982.958984], [163.14772, 27878.564453], [166.085068, 5091.133789], [168.062851, 3838.817871], [169.10054, 10643.943359], [170.092606, 5140.08252], [171.116302, 12622.695312], [172.095779, 4850.745117], [173.132172, 26409.056641], [175.111938, 17332.238281], [175.14769, 39854.941406], [177.126968, 45608.148438], [183.116074, 10116.457031], [185.069016, 4347.933594], [185.132141, 17993.484375], [186.015961, 237169.3125], [187.147781, 20757.123047], [189.127106, 19769.994141], [189.163315, 22383.248047], [191.143036, 10763.560547], [196.124359, 5606.611328], [197.131912, 5907.999512], [198.086777, 4769.697266], [198.111374, 3791.830078], [199.147644, 19795.169922], [201.163589, 53093.101562], [203.142563, 10375.575195], [203.179749, 5940.570312], [209.13237, 4594.424805], [210.112793, 3825.341309], [211.147766, 23378.337891], [212.127777, 6952.820801], [213.163528, 14634.880859], [215.178772, 39893.441406], [217.158249, 10941.503906], [217.193909, 5200.931152], [218.794113, 4547.961426], [225.163406, 11916.024414], [226.143188, 4062.808594], [227.179459, 9764.856445], [229.158783, 19981.638672], [229.194611, 9626.858398], [231.173752, 6373.201172], [238.143951, 17832.599609], [239.179001, 12670.514648], [241.195389, 4681.776855], [243.175232, 4601.044434], [243.209702, 11295.327148], [252.158905, 13858.178711], [253.195923, 4284.679199], [257.189575, 9393.570312], [264.158783, 12067.179688], [266.174164, 4731.62207], [292.18927, 5765.556152], [297.256073, 6538.073242], [304.191467, 4643.472656], [306.206177, 6197.023926], [321.256744, 45964.539062], [332.220764, 6125.033203], [339.267853, 69520.90625], [396.290771, 3991.153564], [414.299255, 102888.390625], [457.342041, 5818.864746], [476.355927, 21598.052734], [483.32077, 5159.38623], [501.331299, 151164.625], [519.343018, 100768.46875], [540.086975, 3596.588379], [574.331421, 10071.984375], [582.905701, 4159.483398], [599.306152, 70079.148438], [599.391052, 7712.20752], [617.302856, 47609.992188], [617.407715, 45259.59375]], "ms2_explained_intensity": 0.9319}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "631.335000", "EXACTMASS": "630.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N2O10P/c1-16(5-8-24(34)31-15-25(35)36)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)33)32-27(28(37)38)17(2)42-43(39,40)41/h16-23,26-27,32-33H,5-15H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)(H2,39,40,41)/t16-,17-,18+,19?,20-,21+,22+,23-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357500", "EXTRACTSCAN": "412", "SCANS": "72", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "72", "FORMULA": "C30H51N2O10P", "INCHIAUX": "XVFZDEUNUPHRNX-UFBMEXOJSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0ue9-1920030000-6d8e1526d3fec7565629"}, "peaks": [[51.728642, 2838.226074], [56.04792, 2973.116943], [56.050282, 33996.386719], [57.260521, 7393.488281], [59.261799, 19730.154297], [64.107117, 3250.453857], [67.054718, 7509.007812], [72.666603, 3325.387207], [76.0401, 27718.451172], [79.05471, 10229.823242], [81.070518, 19195.847656], [83.086052, 6135.672363], [84.044823, 10069.053711], [85.065292, 3879.183594], [91.054512, 14743.480469], [92.549889, 14713.835938], [93.070183, 27016.851562], [93.775589, 3972.265137], [95.049622, 3909.69873], [95.08596, 23944.9375], [102.048363, 7878.336914], [102.055237, 307520.625], [102.060829, 5317.451172], [102.062241, 8875.753906], [105.070007, 24215.382812], [106.064934, 4659.442871], [107.079689, 4012.322266], [107.085823, 34091.121094], [109.064743, 3621.45166], [109.101196, 14407.263672], [110.071693, 3878.425049], [119.049492, 4035.373535], [119.085678, 33279.207031], [120.080917, 32346.71875], [121.101242, 33160.582031], [123.116852, 5369.732422], [131.085739, 9433.71875], [133.100998, 40175.488281], [135.116776, 26768.255859], [138.090866, 5475.938965], [143.085587, 7183.052734], [145.101181, 25963.285156], [147.116653, 41089.253906], [149.096481, 4587.390625], [149.132507, 30179.923828], [151.063507, 5608.250488], [151.075211, 66684.226562], [151.087234, 5130.954102], [151.111343, 6860.348145], [156.640244, 3354.365234], [157.100693, 10488.077148], [158.081039, 30615.525391], [159.076569, 7518.291016], [159.116486, 32432.841797], [161.132416, 40034.824219], [163.111588, 26593.875], [163.147781, 17505.421875], [166.085739, 7224.762695], [168.101562, 10776.423828], [169.100769, 7766.480469], [173.132416, 14423.413086], [175.11174, 11465.647461], [175.147659, 35505.230469], [177.12738, 30206.171875], [177.163559, 4626.697754], [183.116577, 7107.128418], [185.132187, 14308.524414], [187.147812, 13618.408203], [189.126892, 14928.246094], [189.163406, 8022.474609], [191.14325, 7283.785156], [197.132324, 10302.573242], [199.147781, 12045.418945], [200.031433, 130306.3125], [201.1633, 38144.957031], [203.142593, 5802.467773], [203.179352, 5188.46582], [211.147629, 16575.462891], [213.163467, 10326.901367], [215.14212, 4305.946289], [215.178741, 22334.515625], [217.158279, 5577.068848], [225.162643, 11195.115234], [227.179153, 8625.572266], [229.158173, 10304.174805], [229.194382, 9369.30957], [231.174194, 8851.267578], [238.143906, 4057.580322], [239.178757, 9064.055664], [241.128387, 4744.082031], [243.173752, 4512.813477], [243.211578, 7723.019531], [250.142181, 4025.273926], [252.158859, 7324.654785], [257.188477, 10162.007812], [266.174988, 4985.457031], [304.192657, 4169.48584], [321.257263, 27035.667969], [332.221893, 7009.724609], [339.267395, 42309.570312], [388.23233, 4247.81543], [414.299805, 56904.101562], [458.324127, 9933.206055], [497.338226, 7819.064941], [515.347595, 131216.6875], [533.357788, 369090.34375], [540.515808, 4104.89502], [613.32428, 13212.449219], [631.307434, 57809.699219]], "ms2_explained_intensity": 0.9138}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "631.335000", "EXACTMASS": "630.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N2O10P/c1-16(5-8-24(34)31-15-25(35)36)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)33)32-27(28(37)38)17(2)42-43(39,40)41/h16-23,26-27,32-33H,5-15H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)(H2,39,40,41)/t16-,17-,18+,19?,20-,21+,22+,23-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357501", "EXTRACTSCAN": "413", "SCANS": "73", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "73", "FORMULA": "C30H51N2O10P", "INCHIAUX": "XVFZDEUNUPHRNX-UFBMEXOJSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0gc0-2920060000-60ffddcab2365934c10f"}, "peaks": [[51.376949, 2812.947021], [56.050301, 25242.365234], [57.257679, 7264.087891], [57.260681, 29622.798828], [57.33831, 2558.474854], [59.25906, 5972.673828], [59.261822, 14204.790039], [67.055023, 6029.6875], [69.315178, 3348.745361], [76.039871, 35386.996094], [76.058067, 2800.229248], [79.054672, 9870.575195], [81.070389, 24629.945312], [83.085907, 4924.880859], [84.044899, 6861.400391], [85.065117, 8218.045898], [90.517197, 3280.506348], [91.054642, 11442.205078], [92.548347, 13083.166992], [92.55497, 12677.577148], [93.070412, 25395.658203], [95.085854, 32768.082031], [99.557503, 3055.664307], [102.05529, 234156.515625], [102.062477, 6161.385254], [105.070107, 27643.476562], [107.085823, 45808.109375], [109.101501, 19135.611328], [117.069733, 5994.301758], [119.085487, 35476.378906], [120.08065, 5305.176758], [121.101227, 45197.886719], [123.116867, 10543.793945], [125.096718, 3905.142334], [127.032761, 3849.509521], [131.085617, 22278.642578], [133.101044, 47068.972656], [135.116821, 45836.523438], [137.095978, 6642.650391], [138.0914, 4105.663574], [143.084991, 9777.186523], [145.100845, 31259.195312], [147.116547, 45515.835938], [149.095993, 5490.463379], [149.132309, 33551.824219], [151.075073, 40657.003906], [151.110352, 4807.165527], [152.106949, 3928.765381], [155.084686, 4430.008301], [156.065048, 6976.193848], [157.101166, 10397.503906], [158.080872, 29591.980469], [159.076324, 10917.095703], [159.116501, 35774.851562], [161.132294, 51370.988281], [163.11174, 23458.164062], [163.14769, 16691.226562], [168.088211, 3446.465332], [168.101913, 10305.374023], [169.100601, 5065.25293], [171.116684, 13021.583984], [173.132065, 16918.296875], [175.11142, 18243.169922], [175.147858, 46432.222656], [177.127167, 60328.375], [183.115112, 5847.62207], [185.132568, 12051.564453], [187.148087, 12750.542969], [189.126633, 16314.147461], [189.163727, 13826.678711], [191.143173, 9974.125977], [197.131287, 7378.246582], [199.148087, 16630.341797], [200.031296, 47604.089844], [201.163376, 61642.832031], [203.143143, 8890.750977], [203.179016, 10537.834961], [209.132736, 5431.913574], [211.14769, 19347.234375], [212.127823, 6716.228516], [213.163086, 9631.59082], [215.179062, 34429.226562], [216.182739, 3545.995117], [217.158234, 10451.981445], [225.164215, 7652.947266], [227.178879, 7967.647461], [229.158417, 13547.650391], [229.19545, 9820.740234], [238.143387, 10212.522461], [239.179306, 7790.725586], [241.193008, 5564.244629], [243.174698, 6667.479492], [243.211136, 9391.423828], [252.15947, 10853.835938], [255.210022, 4898.783691], [257.189423, 7983.808594], [262.857666, 3961.387695], [264.159119, 7630.849609], [265.195251, 5954.828613], [267.264496, 4708.945801], [283.205658, 4199.157715], [297.25766, 5108.602539], [304.189362, 3860.123047], [321.258118, 34721.730469], [339.267365, 41872.371094], [414.299011, 39640.753906], [440.315765, 15182.370117], [446.288879, 5297.668457], [497.335449, 23638.179688], [515.347351, 566099.25], [533.357727, 286721.09375], [613.324707, 37509.234375], [631.331299, 41691.132812]], "ms2_explained_intensity": 0.9346}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "631.335000", "EXACTMASS": "630.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N2O10P/c1-16(5-8-24(34)31-15-25(35)36)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)33)32-27(28(37)38)17(2)42-43(39,40)41/h16-23,26-27,32-33H,5-15H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)(H2,39,40,41)/t16-,17-,18+,19?,20-,21+,22+,23-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357502", "EXTRACTSCAN": "414", "SCANS": "74", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "74", "FORMULA": "C30H51N2O10P", "INCHIAUX": "XVFZDEUNUPHRNX-UFBMEXOJSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0fsi-2920040000-736d80c70ec5ab6cd0d6"}, "peaks": [[52.334431, 10718.412109], [55.055092, 33759.78125], [56.050301, 235588.5], [57.25769, 25983.724609], [57.260738, 87366.601562], [59.258709, 17855.806641], [59.261929, 139777.59375], [60.46661, 12283.044922], [65.839073, 12828.454102], [67.054893, 44542.816406], [67.096031, 12521.706055], [68.146561, 14982.466797], [69.07045, 22054.013672], [76.03997, 252806.46875], [79.054703, 55021.832031], [81.070473, 207451.203125], [83.086151, 57304.992188], [84.044807, 66345.085938], [85.065277, 25259.601562], [91.054749, 86562.976562], [92.549606, 92695.820312], [93.070374, 202613.046875], [95.085953, 245239.140625], [97.101158, 19889.722656], [102.055267, 2118208.0], [105.070236, 178816.046875], [107.085701, 321748.4375], [109.064941, 15710.867188], [109.101303, 156066.15625], [111.080643, 30149.648438], [112.075783, 19836.677734], [117.070107, 27360.814453], [119.085693, 268389.84375], [120.081718, 13600.007812], [121.077873, 13851.243164], [121.10125, 287531.125], [123.080421, 29363.376953], [123.116913, 52347.613281], [125.09597, 24605.378906], [129.070099, 23824.107422], [131.085342, 116677.335938], [131.75238, 14164.123047], [133.101151, 296744.0625], [135.116623, 278350.90625], [137.095276, 27299.734375], [143.085587, 55422.90625], [145.101059, 200044.703125], [146.492737, 12935.162109], [147.116608, 381289.59375], [149.096191, 29559.449219], [149.132324, 244549.375], [151.111435, 35686.929688], [155.085892, 35670.992188], [156.065445, 49638.589844], [157.100952, 95005.6875], [158.081055, 275961.46875], [158.093994, 14591.120117], [159.116669, 269539.9375], [159.128723, 19367.263672], [161.095642, 25438.728516], [161.132278, 341908.5], [161.144684, 21994.458984], [162.309235, 16722.947266], [163.111572, 194861.9375], [163.148224, 120844.390625], [165.127884, 23528.835938], [166.123489, 19403.101562], [169.100983, 70872.0625], [171.116455, 105835.5625], [173.132385, 128496.15625], [175.111374, 142488.265625], [175.147751, 219662.6875], [175.234467, 17415.095703], [177.127029, 285009.09375], [177.162796, 27392.732422], [183.117126, 47819.375], [185.132233, 116117.898438], [186.113312, 19444.005859], [187.147812, 114366.039062], [189.127396, 126380.585938], [189.164261, 84180.625], [191.142929, 77711.75], [197.132492, 57115.242188], [198.113815, 18326.707031], [199.147766, 88156.046875], [200.03157, 712926.6875], [201.163422, 254779.375], [203.143097, 50655.585938], [203.17984, 48003.277344], [205.158875, 17199.691406], [209.133713, 18869.707031], [211.147675, 134257.921875], [212.128464, 27746.378906], [213.164169, 75473.578125], [215.14473, 24825.853516], [215.179062, 180397.125], [217.158615, 43877.144531], [225.163849, 104112.523438], [226.144363, 18660.806641], [227.179611, 58179.710938], [229.158646, 81411.710938], [229.195343, 57793.914062], [231.174286, 37466.890625], [238.144089, 68468.015625], [239.179138, 84806.257812], [241.194702, 33934.421875], [243.174118, 52156.703125], [243.210968, 64708.3125], [250.144196, 30438.503906], [252.158661, 79922.335938], [253.194244, 16713.683594], [253.370148, 14840.21875], [255.211945, 25699.134766], [257.18927, 68966.523438], [259.205872, 22547.636719], [264.159302, 50297.269531], [265.193268, 24074.673828], [266.174805, 20647.146484], [278.174927, 27946.234375], [295.243896, 17488.523438], [297.258484, 54809.894531], [299.29715, 17687.306641], [304.190186, 39456.441406], [321.256592, 286963.53125], [332.220337, 21882.927734], [339.267517, 334490.0], [414.299469, 385676.125], [440.312988, 23256.931641], [464.007751, 15847.681641], [471.357635, 19149.464844], [497.337158, 29732.609375], [515.347229, 1662950.25], [533.357849, 2758838.75], [613.323059, 275227.84375], [631.330078, 247928.75]], "ms2_explained_intensity": 0.9444}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "653.317000", "EXACTMASS": "630.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N2O10P/c1-16(5-8-24(34)31-15-25(35)36)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)33)32-27(28(37)38)17(2)42-43(39,40)41/h16-23,26-27,32-33H,5-15H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)(H2,39,40,41)/t16-,17-,18+,19?,20-,21+,22+,23-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357503", "EXTRACTSCAN": "415", "SCANS": "75", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "75", "FORMULA": "C30H51N2O10P", "INCHIAUX": "XVFZDEUNUPHRNX-UFBMEXOJSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0nmi-1000490000-3cac5cde9806f7b11ef2"}, "peaks": [[50.476662, 9383.0], [56.81649, 13150.111328], [61.701462, 3340.413818], [61.704189, 12458.125977], [92.551971, 18005.304688], [98.021591, 4436.493164], [102.055229, 5424.916504], [107.085648, 3518.018311], [109.07605, 6185.186035], [112.547546, 2933.247803], [120.966148, 6127.802734], [147.116898, 3594.199707], [170.092331, 4275.855957], [226.862366, 3920.82666], [241.128311, 9258.09375], [281.272797, 3828.792969], [376.0242, 3659.313477], [391.073456, 3518.091064], [454.227051, 7162.251465], [454.291718, 207123.3125], [454.357544, 6352.71875], [493.339294, 5276.131348], [511.349731, 254190.796875], [511.412964, 4192.882812], [527.34375, 4038.548096], [533.357056, 4262.135742], [544.594482, 3881.558105], [555.251709, 3251.154297], [555.339478, 213871.15625], [555.408081, 3716.783936], [555.427246, 6376.876953], [653.309448, 7329.369141], [653.422607, 8149.732422], [674.429443, 5164.342773]], "ms2_explained_intensity": 0.8745}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.358000", "EXACTMASS": "568.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O6/c1-19(7-12-28(37)34-18-29(38)39)24-10-11-25-22-9-8-20-17-21(35-30-23(31(40)41)5-4-6-27(30)36)13-15-32(20,2)26(22)14-16-33(24,25)3/h4-6,19-22,24-26,35-36H,7-18H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,24-,25+,26+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357504", "EXTRACTSCAN": "416", "SCANS": "76", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "76", "FORMULA": "C33H48N2O6", "INCHIAUX": "HFSCVFKUHJRNER-YYUZZGQTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-000i-1900030000-83472593d56f3ac1276a"}, "peaks": [[50.469521, 26647.607422], [52.927879, 143141.171875], [54.630402, 29108.271484], [55.05492, 95883.65625], [61.264778, 335364.21875], [63.262409, 80896.09375], [63.265919, 652400.0], [63.678181, 26841.824219], [64.686203, 28366.523438], [66.552147, 27342.498047], [67.054932, 215868.15625], [68.253273, 28013.990234], [69.070457, 97597.132812], [70.318443, 27323.019531], [71.752663, 33694.375], [76.036163, 59900.460938], [76.040024, 670145.5], [77.039284, 33891.394531], [79.055, 260476.75], [81.070457, 595426.625], [83.085854, 58719.40625], [85.065231, 108269.304688], [91.054733, 205112.46875], [92.549057, 149922.5625], [92.555397, 55552.015625], [93.057793, 92960.773438], [93.070412, 709935.9375], [94.041679, 102453.953125], [95.049553, 68970.5625], [95.085922, 965397.5], [95.09034, 20464.806641], [97.101677, 77162.726562], [104.049767, 40856.449219], [105.070122, 503112.78125], [106.065086, 49063.140625], [107.085762, 887694.1875], [108.045349, 168261.0], [108.057114, 626839.125], [109.052094, 33086.445312], [109.064949, 238763.875], [109.101471, 440469.40625], [111.080513, 92373.84375], [112.075897, 63687.605469], [117.069817, 47558.699219], [119.085716, 661807.25], [121.052238, 511035.59375], [121.065048, 31896.951172], [121.101357, 873317.6875], [121.110107, 53224.226562], [122.059639, 75957.570312], [123.06794, 612682.3125], [123.08017, 61514.925781], [123.116768, 206592.90625], [124.075737, 687141.8125], [125.096092, 59189.121094], [129.069901, 49285.421875], [131.085571, 286428.0], [133.101044, 761365.5625], [135.080307, 52391.917969], [135.116837, 636789.0625], [136.029297, 35875.179688], [136.039917, 733995.875], [136.0466, 41689.398438], [136.075577, 28264648.0], [136.097122, 203394.921875], [137.079041, 42899.375], [137.096344, 56332.011719], [138.091492, 38671.417969], [143.085922, 176851.359375], [145.100876, 454637.1875], [147.116776, 620430.75], [148.074615, 73752.445312], [149.096069, 83526.273438], [149.132462, 447580.03125], [150.091156, 404254.5625], [151.11145, 109069.398438], [154.049454, 383767.78125], [155.085236, 44394.730469], [157.100662, 182505.515625], [158.080978, 313265.40625], [159.11676, 600299.75], [160.075394, 179106.109375], [161.083801, 41095.289062], [161.095871, 53077.035156], [161.132217, 440112.6875], [162.091476, 112322.96875], [163.111389, 276828.0625], [163.147629, 233147.734375], [165.127502, 56944.566406], [169.100693, 71193.960938], [171.116791, 146208.609375], [172.096466, 46139.558594], [173.132202, 408654.65625], [174.091629, 251181.921875], [175.111755, 87884.75], [175.147903, 431458.75], [176.106781, 238416.59375], [177.127213, 594837.125], [177.163284, 74345.421875], [183.116486, 62540.140625], [185.132309, 175387.984375], [187.148117, 242935.3125], [188.107025, 85371.523438], [189.127365, 141320.515625], [189.163086, 250441.65625], [190.122864, 71907.125], [191.141693, 166252.234375], [195.347916, 36476.253906], [197.131866, 45325.8125], [199.14769, 190908.125], [200.107208, 35584.140625], [201.163315, 219571.546875], [203.143784, 85704.421875], [203.179947, 102571.625], [205.159012, 40170.996094], [211.147812, 96461.40625], [213.16333, 352596.0], [215.179153, 264778.46875], [217.158875, 107588.226562], [217.195114, 76338.890625], [221.690811, 35955.738281], [225.163696, 87506.789062], [226.144241, 52569.613281], [227.178665, 196373.96875], [228.136398, 36476.800781], [229.159073, 71134.265625], [229.194885, 173032.15625], [231.174316, 140836.171875], [239.180511, 96542.945312], [241.194839, 147666.984375], [242.154205, 67631.601562], [243.174622, 40355.378906], [243.210602, 78132.8125], [244.169739, 42448.753906], [247.462585, 35402.914062], [252.159134, 50924.046875], [255.210175, 97367.234375], [257.189728, 71846.9375], [294.20813, 35877.820312], [307.241058, 37165.09375], [309.255646, 59878.964844], [323.272308, 240190.921875], [335.272797, 235613.390625], [336.231293, 50240.871094], [341.283661, 196165.40625], [350.24707, 70793.53125], [353.282501, 266593.90625], [384.664581, 43236.339844], [392.295471, 145105.953125], [416.317139, 248819.484375], [428.315063, 93482.523438], [448.359192, 50447.429688], [458.344177, 122882.796875], [476.280212, 50859.101562], [476.351807, 2906194.25], [489.379852, 55836.375], [494.370911, 43172.550781], [533.375244, 56845.265625], [551.383789, 6129664.0], [569.394165, 12157112.0], [570.4021, 41385.121094]], "ms2_explained_intensity": 0.737}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.358000", "EXACTMASS": "568.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O6/c1-19(7-12-28(37)34-18-29(38)39)24-10-11-25-22-9-8-20-17-21(35-30-23(31(40)41)5-4-6-27(30)36)13-15-32(20,2)26(22)14-16-33(24,25)3/h4-6,19-22,24-26,35-36H,7-18H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,24-,25+,26+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:4505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357505", "EXTRACTSCAN": "417", "SCANS": "77", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "77", "FORMULA": "C33H48N2O6", "INCHIAUX": "HFSCVFKUHJRNER-YYUZZGQTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-000i-1900010000-450fe261d64bbaa45729"}, "peaks": [[55.22728, 2575.672363], [58.315208, 2504.17041], [60.652302, 2376.532959], [60.729, 2437.466309], [62.568539, 2265.295654], [63.265808, 3537.214355], [69.070457, 3132.858643], [76.040009, 16106.198242], [79.054466, 3950.44458], [81.070259, 12996.689453], [88.529541, 3396.583496], [91.054642, 2752.977051], [92.551918, 22728.0], [93.07029, 7477.315918], [95.08593, 16358.547852], [105.069977, 8248.511719], [107.085663, 14766.118164], [109.101517, 7002.665527], [119.085983, 6775.669434], [121.100967, 15754.817383], [124.298721, 3234.456055], [131.085281, 7308.709961], [131.599472, 2832.749268], [133.101288, 7951.664551], [135.116745, 16712.103516], [136.0392, 103906.6875], [136.075592, 137167.875], [143.085388, 3641.240479], [145.101242, 6928.114258], [147.116684, 15205.410156], [149.132553, 9381.895508], [151.11174, 6311.249512], [154.049713, 66686.945312], [157.101013, 4085.88916], [158.081314, 4596.135254], [159.116364, 11494.246094], [160.298813, 2740.326172], [161.132263, 10926.366211], [163.111923, 5932.645996], [163.147736, 8184.010742], [171.11528, 4910.324219], [173.132828, 4166.749023], [175.148026, 10462.359375], [177.12706, 8462.260742], [177.163406, 6158.290039], [185.132507, 3843.555176], [187.147568, 5346.89502], [189.164185, 3092.269775], [191.142929, 3903.66626], [196.423538, 3077.2771], [199.147018, 5075.366699], [201.163681, 4611.561035], [203.179626, 7167.568359], [213.163147, 10936.224609], [215.17984, 6748.527344], [227.179123, 8339.054688], [231.174988, 4486.600098], [323.272491, 31470.189453], [341.283051, 27939.789062], [416.315399, 52063.691406], [551.384033, 20646.123047], [569.385559, 50179.128906]], "ms2_explained_intensity": 0.8578}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.358000", "EXACTMASS": "568.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O6/c1-19(7-12-28(37)34-18-29(38)39)24-10-11-25-22-9-8-20-17-21(35-30-23(31(40)41)5-4-6-27(30)36)13-15-32(20,2)26(22)14-16-33(24,25)3/h4-6,19-22,24-26,35-36H,7-18H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,24-,25+,26+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357506", "EXTRACTSCAN": "418", "SCANS": "78", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "78", "FORMULA": "C33H48N2O6", "INCHIAUX": "HFSCVFKUHJRNER-YYUZZGQTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-000i-1911000000-41164c454868c001a878"}, "peaks": [[53.03957, 12419.676758], [55.018829, 14870.920898], [55.05505, 58316.675781], [57.0709, 7937.185059], [59.19957, 6584.68457], [63.023941, 8010.220703], [63.262138, 14075.585938], [63.266079, 10840.878906], [65.03936, 6904.47168], [66.725952, 7338.780273], [67.054977, 143297.3125], [67.058533, 11839.679688], [69.070587, 72219.65625], [71.295937, 6896.913086], [76.036331, 16534.439453], [76.039948, 839219.1875], [77.039177, 11065.50293], [79.054832, 131152.75], [80.049797, 62412.128906], [81.066559, 9509.606445], [81.070457, 532068.625], [81.075363, 18441.257812], [82.253441, 7190.177734], [83.049889, 13908.394531], [83.086082, 125183.890625], [83.090874, 8118.492188], [85.065331, 78677.296875], [88.283882, 7750.083008], [91.054581, 128831.882812], [92.548523, 19430.416016], [92.554543, 16765.390625], [93.064278, 11549.15332], [93.065941, 6341.145508], [93.070312, 415691.40625], [95.04966, 17023.386719], [95.079643, 13289.191406], [95.08075, 9879.544922], [95.085907, 630977.6875], [97.065338, 36639.898438], [97.101486, 43650.257812], [98.866623, 6677.868164], [99.080856, 11585.708984], [105.063072, 17608.365234], [105.070168, 317306.28125], [107.078148, 11072.87207], [107.079933, 9562.404297], [107.085777, 672331.25], [107.09655, 10536.759766], [108.044579, 183286.140625], [109.065247, 43079.160156], [109.101418, 506995.34375], [110.060349, 26643.933594], [111.080643, 90365.78125], [111.117439, 13658.292969], [112.076103, 51392.476562], [114.05558, 14493.019531], [114.09198, 8004.900391], [117.070221, 59097.296875], [119.078827, 6736.833984], [119.085663, 353000.21875], [119.09433, 12784.374023], [121.06517, 15124.795898], [121.094368, 10371.463867], [121.101227, 668731.25], [122.060341, 18240.724609], [123.031754, 19015.216797], [123.068176, 17932.882812], [123.080292, 70743.140625], [123.116882, 171307.390625], [124.075783, 56804.808594], [125.096184, 54424.472656], [126.055107, 29100.021484], [126.09166, 16817.621094], [127.075287, 10504.875], [128.062271, 8654.712891], [129.070236, 23912.1875], [130.065109, 38006.394531], [131.069473, 11357.082031], [131.085495, 204101.765625], [133.092697, 7512.92041], [133.101074, 471566.84375], [135.080841, 38500.25], [135.108795, 13420.679688], [135.116684, 807434.1875], [136.017685, 51834.71875], [136.022583, 47888.933594], [136.031006, 124525.90625], [136.039154, 6869031.0], [136.060944, 36862.316406], [136.075363, 63754.171875], [137.042725, 16855.242188], [137.059601, 76055.007812], [137.095932, 75615.445312], [137.132141, 49574.921875], [138.091003, 81014.578125], [139.111771, 21062.277344], [141.069885, 8208.274414], [142.077591, 15783.344727], [143.085281, 91158.898438], [144.092621, 17873.474609], [145.089081, 12459.625], [145.100998, 383092.375], [145.112946, 11722.798828], [147.08168, 7731.444336], [147.107254, 8517.384766], [147.116623, 542350.8125], [149.095779, 76422.070312], [149.122711, 8912.626953], [149.132278, 676854.125], [151.11145, 163062.375], [151.147736, 24104.501953], [152.106812, 18053.931641], [153.127289, 10549.993164], [154.024033, 24334.535156], [154.049622, 3269277.25], [154.08403, 14911.518555], [155.085846, 11657.338867], [156.064667, 17510.474609], [157.101089, 152509.015625], [158.070786, 6035.397461], [158.080994, 310423.5625], [158.094498, 13536.179688], [158.108627, 13230.615234], [159.116577, 589501.9375], [159.130371, 13354.378906], [161.096039, 20653.761719], [161.118622, 18198.548828], [161.132233, 452921.78125], [161.146301, 9359.890625], [162.09079, 10648.873047], [163.111481, 188800.0625], [163.137299, 6061.044434], [163.147812, 394865.5], [165.127319, 111134.679688], [166.122681, 11415.907227], [169.100983, 18106.621094], [171.116516, 133729.234375], [172.096329, 112829.984375], [173.132248, 273275.4375], [175.111893, 33077.273438], [175.147781, 291245.3125], [177.11528, 9867.617188], [177.127121, 492988.84375], [177.163101, 189023.046875], [179.142883, 67234.117188], [180.137955, 9538.8125], [183.116959, 16208.390625], [184.096527, 29805.121094], [185.132156, 162949.125], [186.112152, 47631.410156], [187.131027, 15172.307617], [187.147873, 356455.5], [189.128204, 37091.527344], [189.163483, 285323.875], [191.142715, 245089.921875], [191.160629, 8136.783691], [191.178452, 35802.238281], [193.158554, 24206.070312], [197.132355, 29909.736328], [198.112549, 33704.472656], [199.147751, 176005.703125], [200.127792, 21680.779297], [201.163406, 217676.125], [202.086029, 35088.320312], [203.089813, 7641.833496], [203.143433, 33216.0625], [203.179123, 217313.734375], [205.158508, 116616.914062], [205.194672, 7915.412598], [206.152756, 12105.84375], [207.173767, 15825.878906], [209.128998, 7845.654297], [210.112274, 21468.345703], [211.147659, 23403.441406], [212.127792, 50918.867188], [213.163361, 378745.9375], [214.143585, 20092.027344], [215.179214, 200645.3125], [217.159546, 64830.054688], [217.194656, 156586.578125], [219.174347, 70956.53125], [224.127289, 25569.449219], [225.163254, 23815.064453], [226.143478, 93927.921875], [227.179108, 273405.5], [229.194382, 110863.328125], [231.173981, 127671.429688], [231.209549, 61206.773438], [233.190338, 40360.34375], [238.143326, 59826.875], [239.179001, 30705.277344], [240.159012, 103503.882812], [241.194473, 205368.421875], [243.210251, 93227.914062], [245.189438, 101642.71875], [245.225952, 33027.386719], [247.205704, 9944.709961], [250.143372, 13945.663086], [252.15889, 174497.21875], [253.195007, 50653.324219], [254.175217, 73589.523438], [255.210037, 28660.007812], [257.226105, 18572.369141], [259.204865, 64585.378906], [266.174408, 96723.921875], [267.209961, 64247.410156], [268.190887, 48411.484375], [280.189758, 69903.367188], [281.225128, 38276.515625], [282.205231, 18065.09375], [283.240845, 19287.298828], [285.221008, 12654.498047], [292.18924, 24773.425781], [294.205688, 63949.59375], [295.242004, 14009.21582], [297.2565, 14362.467773], [299.271454, 36856.410156], [306.205872, 75516.9375], [308.220154, 32202.773438], [313.252258, 8157.451172], [313.288208, 17884.607422], [320.221222, 58464.019531], [323.272736, 1214455.375], [323.303741, 12300.618164], [334.238159, 37247.046875], [335.236267, 17605.529297], [341.283173, 1099298.75], [341.316986, 16326.671875], [342.283936, 11185.087891], [360.251587, 12745.708984], [370.3078, 17520.058594], [398.304016, 33288.398438], [410.265961, 8112.47998], [416.315277, 1450064.375], [416.362915, 15631.607422], [435.335297, 13923.095703], [533.329956, 14729.697266], [551.342407, 38952.558594], [569.353699, 291154.75]], "ms2_explained_intensity": 0.9677}, {"metadata": {"COMPOUND_NAME": "5-aminoorotic _3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "587.345000", "EXACTMASS": "586.337", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(C(=O)O)[nH]c(=O)[nH]c5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H46N4O7/c1-16(4-9-23(36)32-15-24(37)38)20-7-8-21-19-6-5-17-14-18(10-12-30(17,2)22(19)11-13-31(20,21)3)33-25-26(28(40)41)34-29(42)35-27(25)39/h16-22,33H,4-15H2,1-3H3,(H,32,36)(H,37,38)(H,40,41)(H2,34,35,39,42)/t16-,17-,18?,19+,20-,21+,22+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357507", "EXTRACTSCAN": "419", "SCANS": "79", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "79", "FORMULA": "C31H46N4O7", "INCHIAUX": "FZFCQQHMDCOLMZ-UWOLAJIQSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch1][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch2][=O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00ri-2922230000-a54de075e8eb9259503f"}, "peaks": [[51.353779, 3523.925537], [55.055061, 7051.566406], [65.260933, 7570.693359], [67.054787, 13546.068359], [69.070427, 4992.497559], [76.035629, 4210.034668], [76.039978, 101774.828125], [78.613136, 3093.416748], [79.054573, 10443.157227], [81.070473, 38139.355469], [83.085854, 11155.59082], [85.065239, 11585.824219], [91.054848, 8414.963867], [92.549339, 16231.418945], [93.07032, 39650.855469], [95.085938, 41650.535156], [97.101418, 4256.831055], [105.07016, 27943.90625], [107.085838, 55770.746094], [109.101334, 35284.957031], [111.080521, 7691.88623], [112.076057, 5105.398438], [114.740967, 3609.948486], [117.070091, 6996.905762], [119.085457, 35109.992188], [121.101143, 56861.273438], [123.080788, 3870.369873], [123.117104, 11033.317383], [124.075729, 4201.001465], [125.096252, 4498.72168], [126.030083, 6827.931152], [128.045135, 7465.995605], [129.536392, 3518.415527], [130.065033, 19814.169922], [131.085754, 18901.613281], [133.101227, 37269.082031], [135.080444, 3950.549072], [135.116745, 68631.773438], [136.075577, 13018.299805], [137.096024, 7247.3125], [143.085571, 8949.946289], [145.101257, 33212.390625], [147.116592, 42204.285156], [149.02092, 3751.466064], [149.09613, 7678.194336], [149.106918, 5176.273438], [149.132401, 51037.699219], [150.09108, 5083.617676], [151.094284, 3762.184082], [151.111542, 14184.026367], [152.09581, 4225.185059], [157.100906, 15101.624023], [158.081039, 25993.087891], [158.094818, 6419.783203], [159.116684, 50951.066406], [160.073776, 4026.661865], [161.131866, 41875.933594], [163.111267, 11405.412109], [163.14827, 25844.126953], [165.126724, 4600.716797], [171.116287, 12058.504883], [172.03508, 64388.609375], [172.096359, 7665.245117], [173.13269, 26982.082031], [175.148102, 20694.279297], [177.127258, 31000.666016], [177.1633, 13107.456055], [185.132065, 11889.488281], [187.14743, 28112.898438], [189.163544, 22277.554688], [191.142426, 19152.601562], [198.112259, 5899.539062], [199.147812, 18372.310547], [201.163422, 22036.638672], [202.08519, 11608.566406], [203.179306, 16706.304688], [205.158737, 11770.388672], [212.127335, 6361.398438], [213.163559, 38176.289062], [215.179657, 16596.232422], [217.194839, 19145.269531], [226.1436, 10023.066406], [227.179169, 26586.175781], [229.195129, 8954.525391], [231.173752, 11306.874023], [240.159119, 10323.957031], [241.194397, 17496.40625], [243.211472, 4976.020508], [245.189972, 11825.958008], [251.635498, 3993.716064], [252.159271, 14898.425781], [254.17366, 10860.464844], [259.204529, 4303.960938], [266.174927, 5941.366211], [267.210236, 9384.800781], [280.19165, 4841.143555], [306.205963, 5663.101562], [320.221619, 6636.942871], [323.241089, 3843.925781], [323.272552, 166529.046875], [334.237122, 6900.604492], [341.283081, 140631.296875], [398.305511, 5650.893555], [408.269531, 4869.333496], [416.315277, 223361.140625], [440.299866, 7208.703613], [453.331665, 13834.275391], [465.271881, 7007.913574], [466.27713, 31390.138672], [469.324432, 6755.287598], [483.036865, 4891.48291], [491.364563, 4106.731445], [512.314697, 8831.208008], [515.330139, 18869.878906], [541.304504, 10199.119141], [543.37384, 12561.867188], [559.314697, 7100.0625], [587.353882, 353671.75]], "ms2_explained_intensity": 0.8403}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.364000", "EXACTMASS": "489.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C28H47N3O4/c1-17(5-10-25(33)29-16-26(34)35)22-8-9-23-21-7-6-19-15-20(31-30-18(2)32)11-13-27(19,3)24(21)12-14-28(22,23)4/h17,19-24,31H,5-16H2,1-4H3,(H,29,33)(H,30,32)(H,34,35)/t17-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357508", "EXTRACTSCAN": "420", "SCANS": "80", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "80", "FORMULA": "C28H47N3O4", "INCHIAUX": "VADDIJZQFRUONZ-HARMXXEOSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-00mo-4922500000-40789b8096d3de95e43f"}, "peaks": [[54.48468, 2705818.5], [55.05497, 1104155.875], [57.045551, 718781.375], [65.395058, 432741.15625], [67.054878, 2584785.25], [69.070412, 754879.5625], [75.055977, 29524724.0], [76.03553, 653397.4375], [76.039978, 17904632.0], [77.674896, 334236.34375], [79.054817, 2633982.5], [81.066093, 630997.4375], [81.070442, 8205064.5], [83.086243, 2793415.0], [85.065331, 2241155.5], [91.054832, 1464293.875], [92.551033, 1981717.375], [93.070343, 6721401.0], [95.080437, 658200.875], [95.086021, 8541626.0], [97.101486, 547880.625], [105.070168, 5097488.0], [107.085831, 11154092.0], [109.065239, 650173.5], [109.101402, 7723290.0], [111.080597, 1570117.875], [112.076057, 652753.5], [114.055237, 502192.59375], [117.070007, 1376771.625], [119.085617, 6429193.5], [121.101227, 9119667.0], [123.080177, 1189057.25], [123.116852, 2483596.5], [125.096313, 713374.375], [129.826355, 353444.96875], [131.085434, 3240341.0], [133.101059, 7899392.5], [135.11676, 12464927.0], [137.09581, 1338054.25], [137.13176, 444324.28125], [143.085068, 1536049.125], [145.101013, 6481756.5], [147.116592, 8229505.5], [149.095932, 1315278.875], [149.132385, 10479965.0], [151.11145, 2081914.5], [157.101181, 2466782.0], [158.080887, 4055054.25], [159.116699, 8923798.0], [161.132217, 7289565.5], [163.112061, 2199005.5], [163.147842, 5722231.0], [165.126999, 989042.5], [171.116409, 2514129.25], [172.095917, 941110.875], [173.132492, 4644315.5], [175.148132, 4309476.0], [177.127121, 8089877.0], [177.163239, 3303234.75], [179.142929, 923931.4375], [184.096893, 521483.375], [185.132599, 2303665.75], [186.112045, 524476.5625], [187.148193, 5198080.5], [189.163666, 4327355.0], [191.143143, 3067716.25], [199.14743, 2322251.75], [201.163452, 3285348.0], [203.179459, 2848549.0], [205.157883, 2171743.0], [208.939209, 404750.03125], [212.128403, 721022.375], [213.163269, 6561422.0], [213.181702, 679560.4375], [215.179092, 3183489.25], [217.158676, 938910.75], [217.19455, 2114208.75], [219.174469, 1149197.5], [226.143204, 1476761.125], [227.179352, 4576619.5], [229.195801, 2602702.75], [231.173843, 1491031.0], [231.210098, 965196.4375], [233.190948, 721486.25], [238.14241, 684364.0625], [240.158844, 1755184.375], [241.194458, 3775226.0], [243.210846, 958446.875], [245.189896, 1282430.875], [245.227676, 533352.125], [252.159409, 2447216.25], [253.195297, 749800.5625], [254.174728, 1447408.0], [255.209564, 566852.3125], [259.205536, 1425882.375], [266.175385, 1747645.0], [267.210266, 1389115.625], [268.192383, 547840.375], [280.190002, 834728.5], [281.226807, 619414.4375], [294.206573, 877928.625], [297.25824, 626423.0625], [306.204498, 709781.5], [313.299561, 477960.03125], [320.220978, 584297.5], [323.272827, 21975568.0], [334.236969, 1108244.0], [341.283295, 22565426.0], [387.353973, 429544.0625], [397.320984, 886724.4375], [398.304169, 1227234.625], [415.331451, 9605435.0], [416.315308, 35854160.0], [472.352783, 2635400.25], [490.36322, 52025396.0]], "ms2_explained_intensity": 0.8701}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "512.345000", "EXACTMASS": "489.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C28H47N3O4/c1-17(5-10-25(33)29-16-26(34)35)22-8-9-23-21-7-6-19-15-20(31-30-18(2)32)11-13-27(19,3)24(21)12-14-28(22,23)4/h17,19-24,31H,5-16H2,1-4H3,(H,29,33)(H,30,32)(H,34,35)/t17-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357509", "EXTRACTSCAN": "421", "SCANS": "81", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "81", "FORMULA": "C28H47N3O4", "INCHIAUX": "VADDIJZQFRUONZ-HARMXXEOSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-03di-0000190000-736c47f05bad8cb66f74"}, "peaks": [[54.713871, 2673.165039], [56.92403, 11824.571289], [56.927101, 118278.5625], [60.304211, 2599.299316], [67.161713, 2387.593994], [68.203163, 2433.163574], [74.699379, 2732.001465], [76.040031, 2922.39502], [77.280212, 2995.360107], [80.310463, 2692.578857], [87.115822, 3263.184082], [92.549187, 14771.578125], [92.55545, 5012.573242], [95.085587, 3843.283203], [98.021637, 5054.921387], [105.070137, 3153.167725], [111.446564, 3010.87207], [119.085907, 3023.400391], [121.101051, 5623.300781], [122.059776, 13754.589844], [123.063049, 4243.356934], [124.075798, 6713.854492], [128.08374, 9365.889648], [131.031662, 2981.186035], [136.075638, 33360.316406], [145.102036, 2904.234131], [159.116592, 3419.736816], [161.131516, 4396.840332], [373.328217, 3782.502686], [381.286163, 5660.288574], [395.439789, 4113.563477], [436.32962, 67504.5], [437.225037, 4069.856201], [437.313263, 293061.4375], [438.297638, 7534.805664], [450.344971, 31463.8125], [455.325195, 5444.560547], [468.357758, 4291.379395], [478.492584, 3764.298096], [494.323547, 16380.833984], [512.187256, 14530.016602], [512.218018, 8817.25293], [512.344971, 2188999.75], [512.471924, 8586.797852], [512.503235, 15121.532227], [513.348999, 4817.600098]], "ms2_explained_intensity": 0.1778}, {"metadata": {"COMPOUND_NAME": "Adenine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.369000", "EXACTMASS": "550.363", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ncnc6nc[nH]c56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H46N6O3/c1-18(4-9-25(38)32-15-26(39)40)22-7-8-23-21-6-5-19-14-20(37-29-27-28(34-16-33-27)35-17-36-29)10-12-30(19,2)24(21)11-13-31(22,23)3/h16-24H,4-15H2,1-3H3,(H,32,38)(H,39,40)(H2,33,34,35,36,37)/t18-,19-,20?,21+,22-,23+,24+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357510", "EXTRACTSCAN": "422", "SCANS": "82", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "82", "FORMULA": "C31H46N6O3", "INCHIAUX": "PNRSYIFGXGVVTM-AWJOWNNLSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0f89-2930030000-24da58251853341fa4de"}, "peaks": [[50.62505, 2384.042725], [59.26194, 16684.013672], [61.268639, 3486.456787], [72.045219, 7941.885742], [74.09301, 5506.252441], [74.097168, 126566.101562], [76.040009, 3885.704346], [79.054688, 3922.55542], [81.070343, 10148.012695], [89.162354, 3224.312256], [91.054832, 6621.865234], [92.049629, 3974.231201], [92.549591, 21239.117188], [92.555923, 7611.579102], [93.070091, 10758.124023], [95.085777, 14185.4375], [100.071327, 2826.651123], [100.076111, 32924.578125], [105.070396, 15700.411133], [107.085854, 21823.121094], [109.052368, 5662.53125], [109.101402, 11295.633789], [119.085587, 19461.230469], [121.064919, 3094.395752], [121.101173, 16093.498047], [123.080467, 3801.56958], [123.116524, 4287.110352], [124.075684, 75079.007812], [125.095818, 5635.634766], [125.203712, 3314.420654], [128.106964, 4051.184082], [130.065094, 287770.9375], [131.068527, 81176.328125], [131.085373, 12452.431641], [133.10144, 15668.433594], [135.080292, 5912.408203], [135.116867, 10898.341797], [136.075287, 10026.314453], [137.096115, 3188.450195], [143.073166, 6319.171875], [143.084732, 5839.556641], [145.100861, 27182.896484], [147.116455, 20236.259766], [149.096451, 3913.861572], [149.132553, 11723.235352], [156.138138, 48518.273438], [157.101105, 15665.683594], [158.086151, 3201.723633], [158.096268, 118401.257812], [159.099945, 40187.328125], [159.115845, 24091.435547], [161.132416, 18640.478516], [162.091385, 6388.70752], [163.111435, 3694.159424], [163.14711, 7512.664062], [171.116623, 11939.501953], [173.132935, 9411.15625], [174.054626, 12124.37793], [175.147583, 8575.395508], [177.127884, 4018.828125], [183.116394, 5460.480469], [185.132156, 8797.798828], [187.147552, 6352.162598], [189.16333, 4174.491211], [196.168533, 4668.213379], [197.131683, 3961.243164], [199.147461, 18982.345703], [201.163239, 13751.398438], [202.085983, 194816.421875], [203.089249, 96347.632812], [209.131454, 7812.85498], [210.184158, 3030.16626], [211.148071, 4471.182617], [213.163742, 10952.509766], [215.143417, 3167.59668], [215.179474, 8617.135742], [223.148224, 4459.36377], [225.162964, 3155.984131], [227.142487, 8607.341797], [227.17923, 8406.393555], [243.209213, 3642.407959], [245.153595, 3860.842041], [267.208923, 4535.073242], [299.608063, 3273.453613], [309.257782, 20095.173828], [311.233978, 3563.726318], [319.242981, 6115.788086], [323.272125, 5615.467773], [337.251434, 11144.388672], [355.26236, 13135.728516], [358.308563, 12199.827148], [384.323761, 5208.866699], [398.340576, 5239.385742], [402.334625, 9462.899414], [410.341187, 12011.28418], [428.353516, 41215.722656], [476.348358, 4416.001953], [478.332336, 23604.732422], [505.305481, 16687.048828], [533.357544, 304793.25], [551.425659, 78424.046875]], "ms2_explained_intensity": 0.8767}, {"metadata": {"COMPOUND_NAME": "Aminophenol_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.368000", "EXACTMASS": "524.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H48N2O4/c1-20(4-13-29(36)33-19-30(37)38)26-11-12-27-25-10-5-21-18-23(34-22-6-8-24(35)9-7-22)14-16-31(21,2)28(25)15-17-32(26,27)3/h6-9,20-21,23,25-28,34-35H,4-5,10-19H2,1-3H3,(H,33,36)(H,37,38)/t20-,21-,23?,25+,26-,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357511", "EXTRACTSCAN": "423", "SCANS": "83", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "83", "FORMULA": "C32H48N2O4", "INCHIAUX": "MSYSWQWADFTBQN-XLWBGSFNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-02k9-2922120000-5ff25ad641a852fc31bb"}, "peaks": [[55.05508, 432651.0], [55.42522, 154536.046875], [58.374111, 1269478.25], [64.724701, 130760.25], [67.05481, 631934.5], [69.070602, 199059.65625], [76.035522, 340998.46875], [76.039963, 6539656.5], [79.054863, 845530.75], [81.066101, 287747.15625], [81.070488, 3175350.25], [83.086037, 823061.3125], [85.065193, 603548.1875], [91.054649, 544440.0], [92.049812, 667873.4375], [92.549652, 798402.5], [92.556023, 387364.96875], [93.070328, 2355623.75], [95.08593, 4162931.0], [97.065033, 240896.578125], [97.101646, 261468.6875], [105.070236, 1756840.25], [107.085747, 4392235.0], [109.064819, 211985.625], [109.101471, 3288012.5], [110.060287, 20452564.0], [110.06617, 285400.375], [110.068237, 191668.5], [111.080643, 458454.6875], [112.076271, 164728.296875], [117.070122, 347361.5625], [118.532303, 147489.140625], [119.085678, 1954787.125], [121.10125, 4336890.5], [123.080467, 520228.46875], [123.116966, 1248369.625], [125.096291, 224311.375], [129.069153, 229707.96875], [131.085419, 1389148.5], [131.33905, 163043.046875], [133.101181, 3351348.25], [135.080627, 195441.53125], [135.106201, 267264.90625], [135.116669, 6009727.0], [136.075729, 194421.671875], [137.095825, 533971.5], [137.132339, 468429.46875], [142.337738, 162726.515625], [143.085373, 500935.0625], [145.101013, 2127066.5], [147.116608, 3169959.75], [149.096176, 573610.0625], [149.13237, 4853796.0], [151.111557, 1335577.625], [157.101074, 826878.5], [158.080948, 2304060.25], [159.116562, 3981408.0], [159.129013, 288573.9375], [161.132278, 3090734.5], [163.111679, 1325184.0], [163.147873, 3040242.75], [165.126801, 446259.8125], [171.116348, 669302.375], [172.096405, 830635.0], [173.132446, 1850460.875], [175.11116, 187058.171875], [175.147995, 1950188.5], [177.127167, 3803477.25], [177.163513, 1600301.75], [179.142883, 527491.125], [184.096222, 346133.65625], [185.132324, 898604.25], [186.112488, 314874.3125], [187.14801, 2464810.0], [189.16362, 2145946.5], [191.142715, 1796628.875], [191.180054, 231168.109375], [198.112808, 313830.875], [199.148041, 1263897.625], [200.127975, 242971.6875], [201.163467, 1774694.875], [203.143265, 323103.125], [203.179092, 1854631.125], [205.15831, 599655.3125], [210.112717, 244105.046875], [212.128418, 495755.0625], [213.163345, 2680871.75], [215.178864, 1269992.75], [217.157837, 376932.59375], [217.194626, 1207546.625], [219.174057, 631344.8125], [226.143921, 586519.9375], [227.178711, 2399003.0], [229.194214, 843281.3125], [231.174347, 880295.75], [231.209442, 393728.40625], [233.190491, 294983.75], [238.144302, 651873.125], [239.17894, 196100.5625], [240.158981, 786574.875], [241.194687, 1755532.125], [243.210907, 645023.0625], [245.18924, 733390.625], [252.158981, 1282686.625], [253.195465, 409644.875], [254.174881, 701413.8125], [259.205414, 478037.4375], [266.175385, 914213.0], [267.210815, 624396.9375], [268.189941, 296812.84375], [280.191284, 514230.875], [281.226257, 415148.65625], [292.191711, 201344.96875], [294.205719, 395178.625], [297.258026, 312632.03125], [299.273102, 253189.078125], [306.205902, 678043.625], [306.361908, 189541.8125], [308.220947, 311886.40625], [320.224182, 556475.625], [323.217712, 252368.515625], [323.272736, 11436953.0], [334.237213, 446400.9375], [341.250305, 151588.03125], [341.283295, 9961869.0], [370.307983, 213981.3125], [398.301422, 263608.6875], [416.315277, 16153140.0], [450.335297, 383715.46875], [525.368042, 22974176.0]], "ms2_explained_intensity": 0.8682}, {"metadata": {"COMPOUND_NAME": "Aminophenol_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.368000", "EXACTMASS": "524.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H48N2O4/c1-20(4-13-29(36)33-19-30(37)38)26-11-12-27-25-10-5-21-18-23(34-22-6-8-24(35)9-7-22)14-16-31(21,2)28(25)15-17-32(26,27)3/h6-9,20-21,23,25-28,34-35H,4-5,10-19H2,1-3H3,(H,33,36)(H,37,38)/t20-,21-,23?,25+,26-,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357512", "EXTRACTSCAN": "424", "SCANS": "84", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "84", "FORMULA": "C32H48N2O4", "INCHIAUX": "MSYSWQWADFTBQN-XLWBGSFNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03k9-1921100000-9bdc4b6b17f414cde010"}, "peaks": [[55.055031, 587317.9375], [58.371471, 202954.5], [58.374199, 447608.46875], [65.039261, 235975.65625], [67.054977, 1334704.375], [69.070557, 661149.9375], [76.035507, 256227.8125], [76.039963, 7020822.5], [79.054787, 1019271.0], [81.070457, 3958588.25], [83.086067, 1069983.0], [85.065201, 774348.0625], [91.049927, 149989.640625], [91.054604, 868108.0625], [92.049973, 1545783.375], [92.54998, 748610.375], [93.070312, 3425513.75], [95.049294, 133190.265625], [95.08593, 5619860.5], [95.092072, 153428.609375], [97.064903, 295329.0625], [97.101509, 354396.0], [105.070198, 2153582.25], [107.085777, 5347611.5], [109.052498, 169505.75], [109.064957, 376390.6875], [109.101463, 4115430.75], [110.060257, 33824376.0], [111.04425, 498130.46875], [111.080704, 687194.4375], [112.076019, 511145.125], [114.055023, 156350.1875], [117.070282, 385969.5], [119.085602, 2856156.75], [121.065102, 122974.523438], [121.101196, 6169923.0], [123.080597, 632911.25], [123.116989, 1372944.375], [125.096046, 674610.75], [129.069595, 267464.9375], [131.085373, 1966838.875], [132.489761, 131871.296875], [133.101013, 4307186.0], [135.080063, 344413.84375], [135.10585, 220343.921875], [135.116638, 7670261.5], [135.127274, 149507.6875], [136.038681, 169629.96875], [137.095627, 646277.875], [137.132492, 464383.25], [138.090958, 195426.46875], [143.085419, 581701.3125], [144.092972, 142059.359375], [145.100906, 3054746.25], [145.111786, 232641.265625], [147.116623, 4679557.5], [149.095795, 729154.375], [149.132278, 5842044.0], [149.144394, 241569.59375], [151.111237, 1414922.5], [151.147812, 212970.0], [157.089188, 177001.59375], [157.101166, 1211395.125], [158.080948, 2849171.5], [159.116669, 4296915.5], [161.132156, 3835781.5], [161.144852, 257660.15625], [163.111359, 1723313.0], [163.147919, 3593791.5], [165.12738, 756209.6875], [171.116379, 1055045.75], [172.095886, 885449.3125], [173.132141, 2343808.75], [175.112122, 214439.171875], [175.147736, 2283852.75], [177.127167, 4792694.5], [177.142822, 219431.5625], [177.163147, 1671277.75], [179.143173, 686969.5], [183.117294, 162747.53125], [184.097198, 377818.65625], [185.13205, 1355806.625], [186.112793, 352698.53125], [187.147797, 2776268.5], [187.164001, 180003.796875], [189.126892, 327630.875], [189.163574, 2587451.25], [191.142578, 1985827.625], [191.17894, 288498.5], [193.158646, 286480.65625], [198.11232, 447919.78125], [198.138992, 159556.28125], [199.148331, 1644951.5], [200.127411, 204644.140625], [201.163727, 1907797.5], [203.143814, 209101.796875], [203.179306, 2004882.625], [205.1586, 1050664.625], [210.112549, 246749.125], [211.148987, 165982.9375], [212.127686, 433778.5625], [213.163452, 2967634.5], [215.179092, 1690643.125], [217.159195, 443009.84375], [217.19455, 1558990.125], [219.173859, 780125.3125], [224.128281, 192067.21875], [226.143204, 781737.5], [227.178757, 2515697.25], [229.194199, 967084.25], [231.173981, 1139538.125], [231.211014, 585951.0], [233.189743, 347952.5625], [238.143799, 679504.6875], [239.180252, 188140.796875], [240.15834, 613727.9375], [241.194611, 1843760.5], [243.21077, 655422.875], [245.189728, 926904.5], [245.227203, 235407.53125], [247.204605, 223695.125], [252.158691, 1550313.875], [253.194611, 294333.15625], [254.17511, 586020.3125], [255.210922, 300612.59375], [259.205933, 677395.875], [266.173706, 885225.75], [267.210205, 805789.375], [268.190674, 300174.6875], [280.189362, 829779.25], [281.226593, 381605.65625], [292.191833, 217956.984375], [294.206055, 674531.4375], [295.242554, 196747.734375], [296.219849, 157534.96875], [297.258148, 284417.96875], [299.271851, 390603.78125], [306.205994, 561171.3125], [308.222504, 317490.34375], [320.222107, 731980.25], [323.241638, 157998.65625], [323.272705, 11650852.0], [334.235718, 580732.4375], [341.245972, 186045.59375], [341.28299, 10785742.0], [370.310181, 222477.546875], [398.301849, 308519.125], [416.315277, 15569464.0], [450.334015, 224357.234375], [525.287781, 289772.375], [525.368164, 8424935.0]], "ms2_explained_intensity": 0.9431}, {"metadata": {"COMPOUND_NAME": "amoxicillin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "781.420000", "EXACTMASS": "780.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C42H60N4O8S/c1-22(6-15-31(48)43-21-32(49)50)28-13-14-29-27-12-9-24-20-25(16-18-41(24,4)30(27)17-19-42(28,29)5)44-33(23-7-10-26(47)11-8-23)36(51)45-34-37(52)46-35(39(53)54)40(2,3)55-38(34)46/h7-8,10-11,22,24-25,27-30,33-35,38,44,47H,6,9,12-21H2,1-5H3,(H,43,48)(H,45,51)(H,49,50)(H,53,54)/t22-,24-,25?,27+,28-,29+,30+,33?,34-,35+,38-,41+,42-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357513", "EXTRACTSCAN": "425", "SCANS": "85", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "85", "FORMULA": "C42H60N4O8S", "INCHIAUX": "YAYQGNFODQKJMM-UMJFOPLZSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][#C][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring2][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C][C][C@][Ring2][Ring2][O][Ring2][Ring2][Branch2][C]", "SPLASH": "splash10-001i-1921600000-1fa0ccf9ad996881f0a5"}, "peaks": [[58.10981, 5679.878906], [67.05468, 19810.318359], [70.06575, 18975.601562], [71.663116, 5809.621094], [75.699997, 5830.83252], [76.039948, 114417.023438], [79.054817, 15023.381836], [81.070503, 42038.375], [83.08593, 13232.614258], [85.065376, 12572.579102], [86.006287, 27321.070312], [87.895721, 6771.36084], [91.054497, 13726.231445], [92.549271, 18823.464844], [92.555397, 11751.045898], [93.070297, 44782.296875], [95.085991, 58746.675781], [102.918259, 6731.115234], [105.070122, 32277.740234], [106.065163, 16534.966797], [107.0858, 66496.851562], [108.147911, 6362.747559], [109.101311, 48410.28125], [110.060753, 6206.099609], [114.001007, 482596.5], [114.037239, 23674.966797], [119.08551, 42923.160156], [121.101196, 62915.789062], [122.060112, 29860.349609], [123.116997, 18976.666016], [131.085312, 26781.748047], [133.100998, 45962.203125], [134.035568, 9600.275391], [134.059723, 33984.71875], [135.116577, 104031.570312], [137.005173, 28389.189453], [137.070663, 15671.068359], [139.020889, 7360.433105], [143.085373, 10944.797852], [145.10112, 40697.832031], [147.116638, 65024.613281], [149.09549, 8910.495117], [149.132217, 74651.359375], [151.111725, 15023.041992], [157.100967, 13221.160156], [158.081161, 32347.533203], [159.117004, 53042.691406], [160.042542, 54573.960938], [161.132599, 51320.617188], [162.054764, 16086.15918], [163.021194, 14688.505859], [163.111206, 26270.693359], [163.148315, 37968.042969], [165.065567, 46277.484375], [165.127502, 13593.852539], [171.116516, 18807.603516], [173.132248, 23857.361328], [174.05574, 9104.185547], [175.148285, 30310.021484], [177.127213, 63496.375], [177.16362, 22591.464844], [178.03215, 18815.792969], [179.142288, 6393.962402], [179.252457, 6266.714355], [180.047577, 38520.230469], [185.132355, 17020.810547], [186.112595, 7848.494141], [187.147827, 35097.144531], [189.128021, 7019.311523], [189.163605, 29348.849609], [190.050201, 10016.631836], [191.142258, 30727.636719], [193.060623, 16127.132812], [199.148331, 17702.318359], [201.163574, 12964.689453], [203.179291, 20766.324219], [205.158768, 11373.732422], [206.02681, 9880.798828], [208.042389, 54037.242188], [211.070068, 38990.0625], [212.128128, 7443.709473], [213.163254, 38197.050781], [213.604599, 6002.349121], [215.178818, 22623.394531], [216.102371, 8371.183594], [217.110016, 7676.944336], [217.195023, 12722.28125], [226.143845, 12810.330078], [227.178925, 30761.365234], [229.195358, 14801.365234], [231.173477, 13845.255859], [231.210663, 11800.147461], [234.021118, 18368.458984], [240.15831, 10537.477539], [241.195114, 31777.822266], [243.210968, 9735.21582], [245.190521, 14122.37793], [252.158859, 27434.904297], [259.205872, 11764.145508], [266.174408, 8201.182617], [275.083405, 15435.328125], [280.190247, 11047.402344], [306.204773, 10271.665039], [308.221283, 7491.694824], [321.091248, 18662.339844], [323.272919, 177326.859375], [334.237274, 10298.519531], [341.28363, 175087.375], [349.085632, 25526.953125], [362.881104, 7234.322266], [403.873016, 7521.865234], [416.315094, 258761.625], [431.326935, 20637.019531], [433.341797, 1139199.125], [434.345642, 8816.074219], [462.33197, 9170.764648], [537.364136, 21538.318359], [781.420898, 14274.931641]], "ms2_explained_intensity": 0.9779}, {"metadata": {"COMPOUND_NAME": "amoxicillin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "781.421000", "EXACTMASS": "780.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C42H60N4O8S/c1-22(6-15-31(48)43-21-32(49)50)28-13-14-29-27-12-9-24-20-25(16-18-41(24,4)30(27)17-19-42(28,29)5)44-33(23-7-10-26(47)11-8-23)36(51)45-34-37(52)46-35(39(53)54)40(2,3)55-38(34)46/h7-8,10-11,22,24-25,27-30,33-35,38,44,47H,6,9,12-21H2,1-5H3,(H,43,48)(H,45,51)(H,49,50)(H,53,54)/t22-,24-,25?,27+,28-,29+,30+,33?,34-,35+,38-,41+,42-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357514", "EXTRACTSCAN": "426", "SCANS": "86", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "86", "FORMULA": "C42H60N4O8S", "INCHIAUX": "YAYQGNFODQKJMM-UMJFOPLZSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][#C][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring2][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C][C][C@][Ring2][Ring2][O][Ring2][Ring2][Branch2][C]", "SPLASH": "splash10-03di-1922200000-33f030ecc410d2a8cdf7"}, "peaks": [[59.840752, 3410.030029], [59.944752, 2971.672119], [61.597691, 2779.05542], [62.49419, 3618.650146], [67.054817, 5589.651367], [70.065651, 8227.183594], [76.039848, 26747.988281], [79.054626, 5059.058105], [81.070358, 15833.390625], [85.065193, 5990.649902], [86.006248, 12427.564453], [89.929604, 3625.647217], [91.055054, 4409.392578], [92.5504, 15904.547852], [93.070007, 11274.049805], [94.065437, 4444.31543], [95.085953, 25296.818359], [105.07019, 16219.905273], [106.065353, 7325.723633], [107.085876, 24294.279297], [109.101418, 15051.631836], [114.00106, 205554.375], [114.037422, 7725.962402], [114.242157, 3923.391602], [119.085411, 11734.5], [121.101791, 24634.560547], [122.060204, 22546.792969], [123.116798, 5688.875], [130.064987, 5821.489746], [130.503586, 3953.672607], [131.085266, 8037.086426], [133.101074, 12935.124023], [134.059998, 20489.146484], [135.116547, 26458.521484], [137.005127, 14024.671875], [137.070709, 9619.044922], [145.101135, 13658.907227], [146.060501, 4458.40625], [147.116684, 12519.228516], [149.132431, 22214.900391], [157.100693, 8124.672363], [158.081894, 6814.648926], [159.116333, 14866.726562], [159.90239, 4209.319824], [160.042633, 22511.970703], [161.132156, 16269.550781], [162.054489, 6979.095215], [163.147827, 13859.636719], [165.065521, 12425.793945], [171.116928, 8690.041992], [173.132263, 10607.079102], [175.148407, 8783.181641], [177.127335, 16373.765625], [177.163422, 5097.935059], [178.032333, 4986.933105], [180.047668, 19688.566406], [185.132797, 6312.447266], [187.147964, 6992.970215], [189.163773, 11625.460938], [190.050522, 7147.205078], [193.060547, 11187.723633], [199.147552, 7874.95166], [201.163422, 8628.363281], [202.086441, 3914.934082], [203.179871, 7654.89209], [205.156342, 3867.057861], [208.042267, 49309.992188], [211.072296, 19387.595703], [213.163864, 13724.957031], [215.178513, 6442.714355], [227.178818, 9412.832031], [229.194824, 7246.145996], [231.173904, 6981.585938], [234.021927, 9433.886719], [240.160492, 5971.810059], [240.770721, 5051.441895], [241.194702, 8366.106445], [251.147369, 3951.318604], [294.203583, 4528.044434], [305.095062, 6652.632324], [321.090698, 9949.493164], [323.273315, 46277.921875], [341.283447, 42109.671875], [349.085175, 38740.289062], [387.297668, 8474.449219], [390.300079, 10856.155273], [391.303101, 8836.767578], [416.315491, 95034.445312], [431.327087, 20376.318359], [433.342041, 51227.914062], [444.443207, 5005.966797], [462.332581, 33720.421875], [537.365723, 14747.916016], [712.108643, 5744.471191], [781.417419, 17433.013672]], "ms2_explained_intensity": 0.9547}, {"metadata": {"COMPOUND_NAME": "Ampicillin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "765.425000", "EXACTMASS": "764.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C42H60N4O7S/c1-23(11-16-31(47)43-22-32(48)49)28-14-15-29-27-13-12-25-21-26(17-19-41(25,4)30(27)18-20-42(28,29)5)44-33(24-9-7-6-8-10-24)36(50)45-34-37(51)46-35(39(52)53)40(2,3)54-38(34)46/h6-10,23,25-30,33-35,38,44H,11-22H2,1-5H3,(H,43,47)(H,45,50)(H,48,49)(H,52,53)/t23-,25-,26?,27+,28-,29+,30+,33-,34-,35+,38-,41+,42-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357515", "EXTRACTSCAN": "427", "SCANS": "87", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "87", "FORMULA": "C42H60N4O7S", "INCHIAUX": "CAONUPPAPLCOIB-WZSFRUAOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring1][C][C][C@][Ring2][Ring2][#Branch2][Ring2][Ring2][#Branch1][C]", "SPLASH": "splash10-0avi-1901100000-3c342f979fb69bcc26ed"}, "peaks": [[67.054733, 21903.613281], [70.065514, 11978.545898], [76.039978, 82153.484375], [79.05484, 48093.335938], [81.070396, 76622.90625], [83.085793, 13630.216797], [85.046829, 17986.785156], [91.054626, 37932.1875], [92.546829, 19249.474609], [92.553223, 62043.441406], [93.070351, 64323.914062], [95.086037, 81201.421875], [95.399963, 11209.927734], [98.918983, 8637.660156], [105.07, 38710.375], [106.065376, 992683.9375], [106.071083, 15836.374023], [107.085602, 83436.914062], [109.101387, 71719.539062], [114.000969, 121522.835938], [114.037613, 65080.824219], [118.065338, 69633.390625], [119.085587, 60926.753906], [121.01033, 12890.503906], [121.101303, 79587.507812], [131.08548, 35493.515625], [132.080597, 11224.194336], [133.101334, 69224.289062], [134.752274, 10335.830078], [135.116577, 101293.875], [137.070663, 19881.197266], [142.84079, 10185.250977], [143.085526, 20685.667969], [144.284348, 10474.950195], [145.101151, 60051.125], [146.059875, 28631.128906], [147.026154, 13548.013672], [147.116455, 80994.226562], [149.095993, 14027.480469], [149.132416, 82736.78125], [151.11142, 12564.368164], [157.100677, 18527.830078], [158.080627, 47146.929688], [159.116302, 78843.703125], [160.042465, 315877.625], [161.132614, 62941.789062], [163.111206, 36315.535156], [163.147751, 52530.261719], [164.052338, 78872.570312], [165.065262, 34896.304688], [171.117493, 14661.041992], [173.13269, 26550.271484], [174.039764, 8316.664062], [174.054749, 346248.03125], [175.148056, 23893.771484], [177.127182, 69658.78125], [177.163925, 25513.521484], [187.054688, 17256.980469], [187.147842, 26223.050781], [189.163391, 36763.394531], [191.08078, 28381.857422], [191.143356, 19287.404297], [192.047501, 314049.84375], [199.147324, 18035.158203], [201.163712, 30315.445312], [203.179367, 28990.029297], [211.070358, 33596.539062], [213.163177, 33854.28125], [215.179123, 28449.621094], [217.194641, 17433.859375], [218.027679, 16442.552734], [227.178574, 30583.285156], [229.194946, 11273.113281], [231.173813, 16490.53125], [241.194519, 19700.513672], [252.158951, 15758.34082], [259.089935, 17841.146484], [266.173004, 12524.088867], [305.093658, 44957.84375], [308.219543, 11636.676758], [322.119965, 14279.516602], [323.272888, 100282.210938], [333.089264, 40725.121094], [341.282898, 134962.84375], [350.116089, 392942.09375], [416.314941, 209612.90625], [433.342316, 213322.640625], [491.259796, 10829.28418], [521.374146, 175408.15625], [563.865723, 11807.922852], [737.425964, 34485.410156], [765.423157, 306535.375]], "ms2_explained_intensity": 0.9251}, {"metadata": {"COMPOUND_NAME": "Ampicillin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "765.425000", "EXACTMASS": "764.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C42H60N4O7S/c1-23(11-16-31(47)43-22-32(48)49)28-14-15-29-27-13-12-25-21-26(17-19-41(25,4)30(27)18-20-42(28,29)5)44-33(24-9-7-6-8-10-24)36(50)45-34-37(51)46-35(39(52)53)40(2,3)54-38(34)46/h6-10,23,25-30,33-35,38,44H,11-22H2,1-5H3,(H,43,47)(H,45,50)(H,48,49)(H,52,53)/t23-,25-,26?,27+,28-,29+,30+,33-,34-,35+,38-,41+,42-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357516", "EXTRACTSCAN": "428", "SCANS": "88", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "88", "FORMULA": "C42H60N4O7S", "INCHIAUX": "CAONUPPAPLCOIB-WZSFRUAOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring1][C][C][C@][Ring2][Ring2][#Branch2][Ring2][Ring2][#Branch1][C]", "SPLASH": "splash10-05ai-1911200000-8d1358027ac4d3f3d57f"}, "peaks": [[51.92004, 11311.561523], [55.01865, 18096.763672], [55.055019, 54714.882812], [57.930309, 56780.5], [61.938339, 11279.102539], [64.911522, 12626.78125], [67.055, 99974.835938], [69.070618, 31816.548828], [70.06588, 50216.96875], [74.006683, 27750.404297], [76.040009, 401531.90625], [79.054901, 209452.96875], [81.070511, 305816.9375], [83.085907, 88823.765625], [85.047028, 19215.080078], [85.065247, 39083.25], [89.619812, 11306.757812], [91.054626, 136956.03125], [92.551971, 88256.421875], [93.070259, 247516.171875], [94.789726, 12311.716797], [95.049583, 18799.191406], [95.085983, 380317.15625], [97.065857, 25053.943359], [97.101486, 22043.652344], [103.054367, 17393.880859], [105.070236, 208468.90625], [106.06543, 2976918.5], [106.080208, 16692.431641], [106.201424, 11917.546875], [107.085823, 463245.375], [108.333504, 15438.614258], [109.065163, 23733.105469], [109.101501, 280793.46875], [109.413429, 11677.06543], [110.060638, 14619.462891], [111.080627, 31657.369141], [112.07621, 27711.320312], [114.001038, 361130.9375], [114.037498, 230194.703125], [114.055222, 17283.417969], [117.057953, 13853.205078], [117.070007, 29884.796875], [118.065353, 190926.25], [119.049438, 38162.46875], [119.085587, 259722.84375], [121.010849, 60854.410156], [121.093079, 28613.804688], [121.101257, 398523.65625], [122.060127, 28467.798828], [123.080391, 37074.320312], [123.117264, 78424.078125], [125.09613, 20812.580078], [126.091461, 23719.121094], [128.052704, 25256.779297], [128.071228, 17914.068359], [129.070129, 19621.457031], [130.065399, 22801.894531], [130.076935, 16084.173828], [131.085358, 141261.28125], [133.101105, 288184.4375], [135.080276, 40507.964844], [135.11676, 485491.59375], [136.039444, 12604.749023], [137.041901, 16818.537109], [137.070923, 51110.835938], [137.096298, 42783.316406], [137.132538, 25953.720703], [141.047745, 16976.300781], [143.085632, 46328.921875], [145.100906, 240750.03125], [146.059982, 148297.125], [147.026459, 78282.835938], [147.116623, 298977.875], [149.095825, 43284.980469], [149.132416, 335183.25], [151.111877, 80695.445312], [157.100998, 82300.671875], [158.059677, 18444.548828], [158.081207, 132092.34375], [159.116653, 269887.84375], [160.03244, 17779.96875], [160.042511, 955533.25], [161.095963, 17532.144531], [161.13237, 261313.25], [162.037415, 41173.152344], [163.111328, 124230.125], [163.147919, 224425.953125], [164.052628, 314333.875], [165.06546, 140940.21875], [165.127472, 59576.210938], [171.116516, 93416.15625], [172.097, 46214.675781], [173.131927, 146896.734375], [174.054794, 911059.625], [175.147476, 134829.90625], [177.127213, 383919.9375], [177.162659, 79666.242188], [179.142914, 26685.363281], [184.096375, 20447.984375], [185.071167, 29043.349609], [185.132339, 91536.398438], [187.053329, 62415.601562], [187.147827, 153981.875], [188.062805, 23872.101562], [189.070312, 23012.869141], [189.127045, 17055.300781], [189.163544, 151895.078125], [190.031998, 31027.462891], [191.081757, 67359.9375], [191.142853, 133174.765625], [191.179779, 26172.701172], [192.047577, 834950.9375], [193.060425, 42609.882812], [193.15802, 16490.921875], [198.112213, 24129.632812], [199.148315, 67536.625], [200.106384, 23849.894531], [201.163483, 121465.820312], [203.143616, 18197.070312], [203.17955, 100562.359375], [205.158447, 45662.027344], [206.049149, 17342.25], [211.071228, 117448.640625], [211.14769, 16956.064453], [212.12764, 18355.978516], [213.163132, 167004.5], [215.179993, 87263.414062], [217.16037, 27406.898438], [217.195511, 55559.054688], [218.027573, 25140.179688], [219.174896, 23094.171875], [226.143753, 50982.183594], [227.17868, 105201.773438], [229.195068, 47523.039062], [231.076874, 19516.828125], [231.174179, 69674.078125], [231.209976, 24825.59375], [238.144226, 22806.919922], [240.159592, 47177.082031], [241.194656, 117149.554688], [242.062134, 18149.134766], [243.210678, 36590.234375], [245.190399, 32648.904297], [252.159012, 68803.46875], [254.175476, 22020.585938], [259.089417, 111762.890625], [259.205414, 37409.671875], [261.10556, 21623.373047], [266.174561, 40294.597656], [267.21051, 36880.035156], [268.192383, 16764.326172], [280.189362, 32645.185547], [281.224396, 22950.857422], [289.100494, 17019.939453], [294.204224, 22173.675781], [297.257294, 19972.085938], [299.273712, 21291.554688], [305.094879, 244471.625], [306.205536, 41121.5625], [320.223663, 33841.140625], [323.272614, 430060.3125], [333.090546, 74627.960938], [334.235474, 31715.117188], [341.283417, 438191.96875], [350.076996, 14780.65625], [350.116241, 549659.5], [358.307953, 22332.435547], [416.259003, 34712.039062], [416.315308, 712555.125], [433.34201, 3496183.0], [434.346039, 19799.720703], [521.37323, 1094278.125], [566.390686, 68789.414062], [737.427856, 164960.328125], [765.285339, 21748.095703], [765.423889, 420734.53125], [796.602661, 14972.331055]], "ms2_explained_intensity": 0.9596}, {"metadata": {"COMPOUND_NAME": "anisidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "539.384000", "EXACTMASS": "538.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]43)C2)cc1", "INCHI": "InChI=1S/C33H50N2O4/c1-21(5-14-30(36)34-20-31(37)38)27-12-13-28-26-11-6-22-19-24(35-23-7-9-25(39-4)10-8-23)15-17-32(22,2)29(26)16-18-33(27,28)3/h7-10,21-22,24,26-29,35H,5-6,11-20H2,1-4H3,(H,34,36)(H,37,38)/t21-,22-,24?,26+,27-,28+,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357517", "EXTRACTSCAN": "429", "SCANS": "89", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "89", "FORMULA": "C33H50N2O4", "INCHIAUX": "CGSSQDGOPAAHED-OTGFBSBOSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1]", "SPLASH": "splash10-00dr-2921020000-90bbe8046accc6a45354"}, "peaks": [[50.52161, 320367.59375], [50.722191, 358725.875], [55.05526, 826953.25], [59.928181, 860459.125], [59.931389, 3658676.5], [67.054893, 2204165.0], [67.143494, 407149.46875], [69.070534, 1020306.875], [71.375427, 343447.8125], [76.035568, 647142.75], [76.03997, 14485909.0], [76.856262, 372118.875], [79.054977, 2193252.5], [81.070419, 8118425.5], [81.181137, 456971.6875], [83.085991, 2592049.75], [85.06514, 778633.375], [91.054642, 1386364.25], [92.050034, 1213969.625], [92.548424, 1468178.5], [92.555008, 1382268.375], [93.0578, 1038523.125], [93.070343, 5699571.5], [95.080322, 736630.25], [95.085953, 10655233.0], [96.17807, 475091.96875], [96.571877, 407589.5625], [97.065033, 992526.125], [97.101517, 818752.6875], [105.070221, 4826919.0], [107.079048, 814379.0625], [107.085869, 9594337.0], [109.052513, 1919478.0], [109.101463, 7803703.5], [111.08065, 1208412.5], [112.075729, 799456.25], [117.07, 851570.0625], [117.660744, 397059.6875], [119.085541, 4686194.0], [121.101227, 11283891.0], [123.080597, 1050461.875], [123.116829, 2743888.0], [124.075737, 53805476.0], [125.096161, 881299.0625], [129.069641, 453432.0], [131.085464, 2784635.5], [133.101059, 7854483.5], [135.080475, 715260.0625], [135.116669, 14330190.0], [137.096207, 1372038.625], [137.131805, 555556.0], [138.091522, 751598.625], [143.08551, 1402284.125], [145.100983, 6753674.0], [147.116608, 8758132.0], [149.095963, 1834933.625], [149.132339, 10248340.0], [151.111374, 2821687.5], [151.149033, 532319.125], [157.100693, 1872856.625], [158.081009, 5096235.5], [159.116669, 8938412.0], [161.132233, 7415515.5], [163.111267, 3487363.5], [163.147751, 6904071.5], [165.127609, 1937459.0], [171.116486, 2246104.0], [172.09697, 1945238.25], [173.132233, 5247325.5], [175.147736, 4398495.5], [177.127304, 10572176.0], [177.163147, 4205690.5], [179.142715, 1128435.375], [184.098358, 526948.375], [185.132645, 2061104.875], [186.112427, 992536.25], [187.148224, 5370364.0], [189.12677, 695852.8125], [189.163528, 4976317.5], [191.143082, 4098196.25], [193.158218, 637527.6875], [198.112442, 651405.5], [199.147949, 3323371.25], [201.163956, 3231219.75], [203.143661, 545116.25], [203.179169, 3832433.0], [205.159058, 2090450.375], [207.172867, 522941.3125], [208.715271, 468348.59375], [211.147095, 591144.625], [212.128693, 1151352.5], [213.163345, 6617026.5], [215.178741, 3390532.0], [217.158585, 1876284.75], [217.194351, 3128341.25], [219.174438, 1207038.0], [224.131287, 453706.4375], [225.165024, 453327.4375], [226.143509, 1990361.5], [227.178726, 4870955.0], [229.195343, 1644492.0], [231.173416, 2757882.25], [231.210785, 986493.75], [233.190308, 1037516.4375], [238.144028, 1267737.125], [240.159531, 2155555.75], [241.193939, 3772971.25], [243.210724, 1522627.125], [245.189682, 1569844.875], [245.225922, 733715.75], [252.159073, 3283723.0], [254.175446, 1810776.875], [259.205322, 1661669.375], [266.174805, 1224550.625], [267.211914, 1159346.75], [268.189972, 686958.8125], [280.190918, 1019535.0625], [281.227325, 837170.0], [294.205017, 904106.8125], [299.271729, 1217830.5], [306.20578, 1230785.875], [320.221954, 1738310.625], [323.272736, 21938060.0], [334.238892, 942840.25], [341.283234, 20490336.0], [416.315063, 25601274.0], [464.348419, 540636.1875], [539.299072, 1214214.875], [539.383484, 68557224.0], [540.382996, 608812.875], [553.572266, 509182.5]], "ms2_explained_intensity": 0.8389}, {"metadata": {"COMPOUND_NAME": "anisidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "539.384000", "EXACTMASS": "538.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]43)C2)cc1", "INCHI": "InChI=1S/C33H50N2O4/c1-21(5-14-30(36)34-20-31(37)38)27-12-13-28-26-11-6-22-19-24(35-23-7-9-25(39-4)10-8-23)15-17-32(22,2)29(26)16-18-33(27,28)3/h7-10,21-22,24,26-29,35H,5-6,11-20H2,1-4H3,(H,34,36)(H,37,38)/t21-,22-,24?,26+,27-,28+,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357518", "EXTRACTSCAN": "430", "SCANS": "90", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "90", "FORMULA": "C33H50N2O4", "INCHIAUX": "CGSSQDGOPAAHED-OTGFBSBOSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1]", "SPLASH": "splash10-00di-2911000000-4f5a9be21471ae491119"}, "peaks": [[51.284279, 733675.6875], [55.055069, 2404844.25], [59.928619, 1027085.125], [59.931351, 2838029.0], [60.51358, 719153.5625], [67.05497, 5927154.5], [69.070396, 2267840.25], [76.035591, 1164220.625], [76.039963, 29989994.0], [79.054688, 5219768.5], [79.061142, 790302.25], [81.070427, 19495650.0], [83.086143, 5890430.0], [83.278099, 845545.625], [85.065323, 4168075.5], [87.430527, 870753.625], [91.054718, 3544481.0], [92.049881, 5358324.0], [92.552673, 7372329.5], [93.057808, 6658515.0], [93.070374, 13212403.0], [95.049873, 1501241.125], [95.08593, 21781474.0], [95.090599, 622971.75], [97.10157, 1477420.0], [105.070107, 12350555.0], [107.08577, 23765818.0], [109.052231, 5689735.0], [109.101486, 20264626.0], [111.08075, 2731557.25], [112.075813, 1560111.25], [117.069908, 1320423.125], [119.085487, 11667243.0], [121.10128, 24412834.0], [123.067886, 993147.25], [123.080521, 2004139.5], [123.116829, 6126363.5], [124.075729, 176195712.0], [125.096199, 1305601.0], [129.069763, 1031635.9375], [131.085281, 6214189.0], [133.101105, 13303690.0], [135.081055, 1736085.875], [135.116669, 30454768.0], [137.09584, 2619010.25], [137.132416, 1951071.875], [138.090851, 1592122.375], [143.085129, 2255409.5], [145.101059, 15536186.0], [147.116486, 16013249.0], [149.095932, 3779536.0], [149.132278, 25220292.0], [149.14418, 1167713.0], [151.111328, 6591188.5], [153.126678, 1014274.375], [157.100906, 5848597.5], [158.080978, 12318619.0], [159.116684, 21938192.0], [161.132202, 14395525.0], [163.111221, 7437790.5], [163.147751, 15600759.0], [165.127197, 2807030.75], [168.365051, 1134027.125], [171.116608, 5498044.5], [172.097076, 3496913.25], [173.132324, 9080394.0], [175.111435, 1486856.125], [175.148026, 10876650.0], [177.127029, 21107668.0], [177.141022, 1594935.5], [177.163406, 8568869.0], [179.142654, 1820063.0], [185.132416, 3107057.25], [186.111557, 1205288.0], [187.148117, 11604216.0], [189.163635, 12113629.0], [191.142487, 8547825.0], [198.112076, 1546389.125], [199.147614, 6592974.0], [200.127029, 1483754.75], [201.163727, 7270014.5], [203.142792, 1378432.375], [203.179199, 7198667.0], [205.159042, 4396377.0], [212.129288, 1798224.125], [213.163391, 16752803.0], [215.17894, 7198288.0], [217.159729, 2213564.0], [217.194458, 6415203.0], [219.174286, 2102292.5], [224.128052, 1176403.625], [226.143143, 3217469.75], [227.17897, 9705469.0], [229.195099, 4466148.0], [231.172348, 4670101.0], [231.211502, 2147410.0], [233.188538, 1778937.125], [238.144028, 3090149.25], [240.158981, 3615904.5], [241.193924, 8146780.0], [243.209549, 2047680.875], [245.190277, 4632480.0], [245.227585, 1171913.5], [252.159195, 5710145.0], [253.195282, 1083893.25], [254.175644, 2342079.0], [259.206329, 1975440.625], [266.174713, 3412039.75], [267.210876, 2741391.5], [268.190216, 1439588.0], [280.188904, 1588706.75], [294.207825, 1915696.125], [299.272736, 2205634.25], [306.125336, 971092.625], [306.205566, 2692180.75], [313.288269, 1174189.75], [320.222076, 2842334.0], [323.272522, 47820072.0], [334.235168, 1770373.5], [341.283112, 41645976.0], [347.332458, 1124418.125], [398.306458, 1635724.875], [416.315186, 48821476.0], [464.352386, 1386522.875], [539.383057, 41561868.0]], "ms2_explained_intensity": 0.9346}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.319000", "EXACTMASS": "483.311", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46NO5P/c1-17(4-9-24(28)29)21-7-8-22-20-6-5-18-16-19(27-14-15-33(30,31)32)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)(H2,30,31,32)/t17-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357519", "EXTRACTSCAN": "431", "SCANS": "91", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "91", "FORMULA": "C26H46NO5P", "INCHIAUX": "BUEHPQRSFMMHSE-ZUYASDFJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-001i-1400900000-6c9ea0e52f15aa94b9dd"}, "peaks": [[53.81303, 21881.832031], [53.818119, 3742.6521], [53.82093, 36254.8125], [56.689178, 2533.544678], [63.592091, 2535.111328], [67.45356, 2698.701904], [68.618988, 2783.791748], [71.255707, 2512.984863], [81.070442, 5255.432617], [83.060944, 9915.40918], [83.086098, 2862.520996], [84.153214, 2646.210938], [92.553177, 11810.326172], [95.060829, 31957.125], [95.085861, 13454.84668], [107.08535, 3466.620361], [109.005127, 23336.154297], [109.101273, 9603.28418], [112.079674, 5780.381348], [112.087196, 103951.054688], [121.101593, 7529.331055], [123.116943, 7015.913574], [126.031487, 305331.78125], [133.100861, 7414.687012], [135.11676, 17016.818359], [149.132324, 14500.942383], [155.941788, 2807.527588], [163.147629, 9941.000977], [175.148178, 3514.633057], [177.127686, 10443.759766], [177.163605, 4540.742188], [181.121994, 3283.090332], [189.164459, 4080.082031], [195.13826, 9377.169922], [203.179016, 3477.489746], [208.005661, 2941.516113], [209.153519, 4099.418457], [260.025879, 2986.523438], [359.292419, 7493.135742], [364.850891, 3363.789307], [402.005127, 3272.618408], [402.336456, 4004.064941], [424.544891, 3014.983887], [484.317017, 418552.84375], [484.388489, 705295.5625], [485.324646, 5845.908691], [485.389038, 5427.298828]], "ms2_explained_intensity": 0.3152}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.358000", "EXACTMASS": "509.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H47NO4/c1-20(9-14-28(34)35)25-12-13-26-24-11-10-22-19-23(33-29(30(36)37)21-7-5-4-6-8-21)15-17-31(22,2)27(24)16-18-32(25,26)3/h4-8,20,22-27,29,33H,9-19H2,1-3H3,(H,34,35)(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357520", "EXTRACTSCAN": "432", "SCANS": "92", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "92", "FORMULA": "C32H47NO4", "INCHIAUX": "KKYYAPSZCXJWRK-HIIIOOBTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1910050000-d31686daf6d1470d3b50"}, "peaks": [[56.70372, 2365.720215], [56.706188, 8590.692383], [58.882301, 2448.244141], [81.070343, 10831.880859], [83.085892, 4235.802246], [91.167717, 2800.80835], [92.551132, 13543.158203], [95.085968, 16054.927734], [100.678658, 2933.895996], [106.065453, 10709.393555], [107.085579, 7618.996582], [109.101418, 16709.771484], [121.101372, 15899.767578], [123.117149, 8804.604492], [133.100876, 5321.140625], [135.043976, 49443.886719], [135.116592, 23244.621094], [137.13208, 3707.015381], [147.117081, 4703.984863], [149.132355, 24421.986328], [152.070435, 75650.851562], [153.091049, 2679.865479], [159.117203, 3405.187744], [161.131973, 3265.898438], [163.111801, 4168.902832], [163.147766, 16998.130859], [167.106232, 3734.5625], [175.147614, 3219.17627], [177.127655, 9180.329102], [177.163559, 7393.996582], [181.122208, 5658.288086], [187.14859, 3647.811523], [188.093155, 2703.350342], [189.163712, 4876.175293], [191.142502, 3425.091797], [195.137421, 14242.584961], [196.429001, 3434.193359], [203.179413, 4370.854004], [209.153091, 7654.727051], [213.165176, 3001.9375], [217.194916, 6171.072754], [223.169434, 3171.098145], [230.545364, 3335.437988], [235.169128, 4163.485352], [249.185532, 8485.667969], [263.200378, 3560.040771], [277.217285, 4213.208496], [341.282318, 6057.061523], [359.293793, 26054.070312], [370.93811, 3259.494873], [431.35318, 3238.863525], [510.356995, 191611.953125]], "ms2_explained_intensity": 0.6556}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.357000", "EXACTMASS": "509.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H47NO4/c1-20(9-14-28(34)35)25-12-13-26-24-11-10-22-19-23(33-29(30(36)37)21-7-5-4-6-8-21)15-17-31(22,2)27(24)16-18-32(25,26)3/h4-8,20,22-27,29,33H,9-19H2,1-3H3,(H,34,35)(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357521", "EXTRACTSCAN": "433", "SCANS": "93", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "93", "FORMULA": "C32H47NO4", "INCHIAUX": "KKYYAPSZCXJWRK-HIIIOOBTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1820090000-4430fddde84eb87bdf7d"}, "peaks": [[54.814178, 4274.030762], [56.703209, 9121.072266], [56.70628, 77419.273438], [57.156731, 5058.15332], [58.488331, 3559.556152], [59.133141, 3973.014893], [63.318329, 3452.498291], [65.258408, 3454.599854], [67.054848, 5006.767578], [76.574661, 3994.47583], [77.739929, 4144.118164], [81.070557, 32906.382812], [85.755623, 3969.024414], [87.568153, 4274.80127], [92.550568, 19158.376953], [93.070374, 11781.699219], [95.08593, 30214.509766], [107.086014, 27940.224609], [109.101624, 22022.722656], [119.085289, 5236.814453], [120.080887, 4943.960449], [121.101143, 27109.349609], [123.044327, 24502.876953], [123.117081, 15014.578125], [127.075562, 5878.614258], [131.048782, 10874.619141], [132.571121, 4491.458008], [133.101364, 13031.170898], [135.11676, 53390.675781], [137.059525, 20903.746094], [137.132278, 5556.404297], [145.100525, 5011.394531], [147.116531, 17247.953125], [149.059677, 239577.734375], [149.071854, 8741.861328], [149.132156, 33138.417969], [151.075073, 10931.481445], [151.111389, 5352.021484], [152.070038, 6034.154297], [153.091797, 5716.307129], [159.116776, 12686.586914], [161.05957, 26879.095703], [161.132507, 20246.986328], [163.075241, 21076.681641], [163.148163, 16126.623047], [167.106491, 7082.234863], [168.880661, 4898.813477], [171.080383, 5181.599609], [173.059631, 69699.21875], [173.132446, 6945.856445], [175.05896, 6630.150879], [175.075211, 432561.09375], [175.147873, 24647.117188], [176.832764, 4458.137207], [177.090714, 8051.515137], [177.12706, 22948.388672], [177.163254, 10843.074219], [179.107773, 4443.871582], [181.122528, 15522.970703], [187.075424, 10632.706055], [187.148087, 5614.951172], [189.090973, 65508.015625], [189.163651, 16229.519531], [191.143326, 5732.901367], [193.122696, 10019.167969], [195.137817, 40931.578125], [199.111252, 5079.945801], [201.091034, 19894.105469], [201.164078, 8087.760742], [203.106949, 14094.072266], [203.142899, 4986.842285], [203.180328, 5903.949219], [207.137924, 13877.863281], [208.112961, 9096.888672], [209.15361, 14028.873047], [213.089615, 6946.175781], [215.107056, 17827.451172], [217.121994, 53754.988281], [221.153458, 13000.242188], [226.122375, 9228.419922], [227.106064, 10017.549805], [229.121964, 32550.082031], [229.195618, 5250.124023], [231.172394, 7504.263184], [235.169678, 12958.499023], [241.121857, 8293.709961], [241.194061, 5439.055176], [243.137283, 26771.798828], [247.168884, 7886.960449], [249.184952, 19792.673828], [257.153351, 12457.730469], [257.225464, 5109.396973], [261.18399, 7406.951172], [263.200928, 13751.735352], [269.154846, 7812.040527], [271.168579, 7803.624023], [275.201782, 4578.684082], [283.169647, 8707.770508], [285.15741, 5023.71582], [285.185638, 7331.328613], [289.214935, 4844.32373], [297.185425, 19085.144531], [303.231812, 6524.51709], [311.199982, 8345.55957], [317.247009, 36445.738281], [337.215851, 5783.242188], [357.279297, 22513.761719], [425.020142, 4603.577148], [457.310852, 15438.845703], [475.320831, 27898.222656], [493.330017, 102779.554688], [510.357544, 1492236.75], [511.360535, 29210.84375], [533.020935, 4696.596191]], "ms2_explained_intensity": 0.5587}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "532.339000", "EXACTMASS": "509.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H47NO4/c1-20(9-14-28(34)35)25-12-13-26-24-11-10-22-19-23(33-29(30(36)37)21-7-5-4-6-8-21)15-17-31(22,2)27(24)16-18-32(25,26)3/h4-8,20,22-27,29,33H,9-19H2,1-3H3,(H,34,35)(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357522", "EXTRACTSCAN": "434", "SCANS": "94", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "94", "FORMULA": "C32H47NO4", "INCHIAUX": "KKYYAPSZCXJWRK-HIIIOOBTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001i-0100090000-4210a3a26d93e1c4bd87"}, "peaks": [[59.145432, 6958.59668], [59.148701, 33272.949219], [60.574501, 2159.269287], [61.71244, 2435.62915], [87.339951, 2735.587891], [92.549248, 12874.238281], [92.555634, 4176.5625], [103.158073, 2522.710693], [121.711731, 2512.302002], [122.540451, 2691.563721], [124.062157, 2665.873291], [128.047379, 5413.723145], [129.031219, 27954.082031], [149.229065, 4202.459961], [157.025787, 42769.875], [174.052582, 13783.291016], [175.037064, 7590.416016], [184.289917, 2962.785156], [278.904572, 3199.880859], [288.792419, 3426.999756], [324.380127, 3428.25], [367.259521, 6688.431641], [398.301697, 42086.507812], [486.332489, 4801.978516], [488.348602, 10147.208008], [532.339111, 625336.6875], [533.339844, 6113.698242]], "ms2_explained_intensity": 0.1822}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.353000", "EXACTMASS": "584.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O7/c1-19(4-11-30(37)38)24-8-9-25-23-7-6-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)34-27(31(39)40)16-20-5-10-29(36)28(17-20)35(41)42/h5,10,17,19,21-27,34,36H,4,6-9,11-16,18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357523", "EXTRACTSCAN": "435", "SCANS": "95", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "95", "FORMULA": "C33H48N2O7", "INCHIAUX": "IMJIRKGYMWNDJN-LFAQPYNASA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-003j-1941020000-1c5be4f942de70f5e9c9"}, "peaks": [[51.035782, 2474.081299], [53.039509, 3688.029297], [55.055149, 5857.45459], [57.350849, 2855.872803], [59.253471, 2938.458496], [62.33102, 3092.749023], [65.021561, 2902.994385], [65.039001, 43932.648438], [67.054703, 15695.490234], [67.057922, 3743.121094], [69.070473, 7812.674316], [71.3396, 3200.83374], [78.366013, 3441.230713], [79.05455, 9018.06543], [81.070488, 112967.96875], [83.086037, 29755.080078], [91.054733, 6282.133301], [92.549316, 11282.091797], [92.55558, 7379.677246], [93.070503, 34450.445312], [93.224426, 3551.561279], [95.085983, 145460.421875], [97.065353, 7333.609863], [97.101387, 11499.504883], [101.060257, 4486.823242], [105.069893, 6685.342773], [107.085777, 83716.859375], [109.101471, 150762.40625], [111.080597, 4957.567383], [111.117058, 4733.010254], [115.075279, 8265.412109], [119.085693, 18358.898438], [121.10128, 144650.34375], [121.108757, 3023.960938], [123.080292, 6611.067383], [123.116913, 65844.75], [127.07505, 8856.003906], [131.085175, 11159.836914], [133.101288, 36478.0625], [135.080048, 13875.817383], [135.106094, 7202.477539], [135.11676, 261149.328125], [135.124878, 3809.199463], [137.095871, 9870.495117], [137.132248, 27008.091797], [139.075043, 6760.789551], [141.090714, 9185.011719], [145.100983, 16039.591797], [146.023071, 3420.924805], [147.116699, 49150.859375], [149.095779, 16679.671875], [149.13237, 265430.46875], [149.144882, 7740.453613], [151.111893, 21663.017578], [151.147949, 16972.148438], [153.090668, 22353.273438], [155.106369, 8710.666016], [157.203934, 3692.7854], [159.116913, 24496.839844], [161.13237, 40049.65625], [163.111588, 29167.923828], [163.147888, 199887.09375], [163.162003, 7588.241211], [164.033997, 13411.326172], [165.127274, 10728.476562], [165.163559, 5387.13623], [167.1064, 36768.300781], [168.02916, 22929.804688], [169.122177, 6107.697754], [171.115952, 5750.129395], [173.132492, 14337.386719], [175.112045, 4582.89209], [175.147903, 31059.873047], [175.536255, 3558.852295], [177.127274, 65167.898438], [177.163498, 78785.273438], [179.106949, 9194.790039], [179.143402, 5899.612793], [181.060532, 556773.1875], [181.12207, 82750.609375], [183.137589, 6590.067383], [185.132538, 6368.427246], [187.147751, 30834.316406], [189.127747, 7862.13623], [189.163666, 73028.617188], [191.142792, 29091.617188], [191.179413, 21837.050781], [191.194351, 3287.936523], [193.122467, 16720.605469], [195.123657, 2485.190186], [195.137726, 148336.75], [195.155762, 7511.575195], [199.147888, 7707.94873], [201.163803, 14238.736328], [203.143295, 6896.575195], [203.179291, 74513.414062], [205.158691, 36112.867188], [205.195114, 7715.060547], [205.694244, 4133.63916], [207.137802, 13742.630859], [209.153214, 58896.09375], [210.039368, 86183.765625], [213.163452, 15854.243164], [215.178162, 6440.393555], [217.159332, 7007.84375], [217.194855, 49506.808594], [219.174026, 15998.733398], [219.209686, 6521.771484], [221.153412, 17059.154297], [223.168808, 19807.787109], [227.065887, 548940.5625], [227.179031, 13232.054688], [230.156082, 4112.103027], [231.174103, 14590.941406], [231.210373, 15535.529297], [235.168915, 37700.207031], [237.184402, 16301.003906], [241.194336, 18074.6875], [245.189697, 15024.368164], [245.226334, 20375.167969], [249.184479, 93514.5], [251.199875, 4475.328125], [259.204681, 10654.12207], [263.199951, 61036.933594], [267.213379, 5020.883789], [277.214874, 28056.226562], [289.216278, 9050.880859], [299.271912, 8047.76123], [303.231171, 10656.323242], [317.248291, 5021.19043], [323.272308, 40101.71875], [341.282776, 33786.683594], [359.293854, 327748.125], [567.401855, 8641.126953], [569.388, 4814.95459], [585.352539, 758972.4375], [586.356079, 5657.996582]], "ms2_explained_intensity": 0.852}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.353000", "EXACTMASS": "584.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O7/c1-19(4-11-30(37)38)24-8-9-25-23-7-6-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)34-27(31(39)40)16-20-5-10-29(36)28(17-20)35(41)42/h5,10,17,19,21-27,34,36H,4,6-9,11-16,18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357524", "EXTRACTSCAN": "436", "SCANS": "96", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "96", "FORMULA": "C33H48N2O7", "INCHIAUX": "IMJIRKGYMWNDJN-LFAQPYNASA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-000i-2931030000-e28218bfa22bf4818204"}, "peaks": [[52.8032, 2618.928467], [53.534611, 2432.492432], [65.038902, 4979.333984], [78.668083, 2497.830566], [79.733513, 3018.994873], [81.070541, 11457.917969], [83.086014, 4112.994629], [92.551537, 15655.331055], [93.070648, 3644.834717], [95.085938, 13250.146484], [107.085663, 8793.303711], [109.101288, 15240.178711], [121.101448, 14580.59668], [123.116798, 7649.900879], [133.101379, 5256.803223], [135.116699, 22482.355469], [137.095917, 3137.617676], [149.132401, 31518.71875], [151.111862, 4394.28418], [161.131424, 4417.076172], [163.111755, 3401.307373], [163.147827, 18129.125], [167.105972, 5080.002441], [175.147659, 3945.629883], [177.127228, 7552.586426], [177.163254, 9379.771484], [181.060547, 24295.46875], [181.122223, 8880.741211], [184.212936, 2862.690674], [187.147919, 5183.072266], [189.162781, 6842.765137], [195.138077, 13361.356445], [203.179077, 7980.668457], [205.158066, 3118.949463], [209.15303, 7131.009766], [210.038788, 4542.052246], [217.194, 3250.199219], [227.065674, 31165.419922], [239.636826, 3479.228027], [249.184509, 8970.183594], [263.200653, 10744.958984], [277.215515, 3774.671143], [313.042572, 3183.361328], [323.27298, 3104.673828], [359.29364, 35681.609375], [375.281403, 3457.661377], [486.978424, 4429.142578], [585.3526, 89106.3125], [609.978333, 3941.786377]], "ms2_explained_intensity": 0.7571}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.405000", "EXACTMASS": "548.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]54)C3)c2c1", "INCHI": "InChI=1S/C35H52N2O3/c1-22(5-12-33(38)39)29-9-10-30-27-8-6-24-19-25(13-16-34(24,2)31(27)14-17-35(29,30)3)36-18-15-23-21-37-32-11-7-26(40-4)20-28(23)32/h7,11,20-22,24-25,27,29-31,36-37H,5-6,8-10,12-19H2,1-4H3,(H,38,39)/t22-,24-,25?,27+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357525", "EXTRACTSCAN": "437", "SCANS": "97", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "97", "FORMULA": "C35H52N2O3", "INCHIAUX": "OQSQRKVTOIGLCN-XIJHRZNVSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][Ring2][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1]", "SPLASH": "splash10-00di-0902020000-3afbdc5b6620b96483d1"}, "peaks": [[54.053741, 3174.161377], [56.589031, 3136.226807], [61.041359, 13693.637695], [61.044781, 113905.703125], [67.054878, 10500.341797], [69.200699, 3180.748779], [74.009789, 4084.427246], [78.613007, 3749.4729], [79.15065, 3277.89624], [81.070503, 59344.328125], [83.086121, 22724.380859], [86.762207, 3336.165283], [90.334732, 3547.389893], [91.054512, 3950.197998], [92.548317, 6432.884277], [92.554359, 12259.551758], [93.070259, 11046.102539], [95.086037, 63219.464844], [95.723396, 3953.956055], [97.101311, 6490.05127], [98.352547, 4077.882812], [99.044403, 5829.560547], [101.059807, 7885.439941], [105.07, 4559.007812], [107.085777, 33779.484375], [109.094398, 6628.624023], [109.101387, 77386.039062], [119.085663, 7157.393555], [121.101418, 72782.804688], [123.081444, 3959.635498], [123.117012, 34243.582031], [127.075653, 6505.984375], [131.0728, 6211.160645], [133.101028, 17747.751953], [135.116714, 135962.75], [135.124817, 2762.848145], [137.095795, 7605.32666], [137.132263, 20689.498047], [139.074966, 4959.787598], [141.090729, 4840.934082], [142.064911, 5223.548828], [143.072723, 17433.341797], [145.100235, 7309.34082], [147.079971, 5048.55957], [147.116714, 18178.763672], [148.064682, 5621.112305], [148.075439, 72258.40625], [149.096695, 5247.654785], [149.132462, 169352.015625], [151.111633, 20233.714844], [151.14859, 9594.255859], [153.091171, 17724.820312], [155.106461, 4274.683594], [159.067719, 72938.875], [159.115952, 9977.952148], [160.076126, 5541.212402], [161.132095, 25992.515625], [162.077438, 8622.672852], [162.091187, 241240.140625], [163.110916, 14196.169922], [163.147964, 127223.179688], [164.261063, 4143.838867], [165.12735, 4956.419434], [167.106369, 22851.726562], [173.13298, 4423.330566], [174.041626, 6616.093262], [174.059494, 31421.833984], [174.06691, 19776.849609], [174.091187, 4633294.0], [174.122589, 28729.691406], [174.149689, 6537.492188], [175.096146, 6829.675293], [175.147781, 21179.333984], [177.127426, 36306.292969], [177.163605, 50383.671875], [181.12178, 57862.609375], [187.148041, 15176.956055], [189.102417, 3819.422363], [189.163498, 34071.394531], [191.117477, 24679.552734], [191.143295, 14327.052734], [191.178726, 11023.394531], [193.122528, 8305.603516], [195.137894, 112107.328125], [199.147141, 5756.138184], [201.163406, 10433.480469], [203.179413, 51990.066406], [205.158249, 19431.537109], [207.137589, 8887.666016], [209.153214, 43030.097656], [213.16362, 9329.939453], [215.18045, 4707.449219], [217.194702, 38226.253906], [219.173431, 8879.866211], [219.210266, 8976.208984], [221.153015, 12113.300781], [223.16864, 14500.880859], [227.178879, 8402.65625], [231.173691, 10558.791992], [231.210846, 11376.931641], [235.169006, 28611.810547], [237.185074, 8482.317383], [241.195068, 11314.655273], [243.041107, 4680.18457], [245.188232, 6506.257324], [245.227829, 18241.189453], [249.184357, 80877.109375], [259.20575, 6274.416992], [263.200287, 53821.863281], [275.202454, 5599.685547], [277.216644, 32654.642578], [303.232117, 15975.915039], [323.272308, 24995.787109], [341.283722, 16651.007812], [357.277313, 9056.456055], [359.293884, 215123.09375], [359.339233, 7390.663086], [376.321808, 7095.236328], [388.320465, 1310309.625], [402.335724, 7870.536621], [435.206207, 4713.755371], [532.376465, 10731.950195], [549.229309, 14670.917969], [549.404541, 2067189.125], [549.546082, 8788.647461], [549.579773, 15850.212891], [550.406616, 11252.866211]], "ms2_explained_intensity": 0.7849}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.405000", "EXACTMASS": "548.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]54)C3)c2c1", "INCHI": "InChI=1S/C35H52N2O3/c1-22(5-12-33(38)39)29-9-10-30-27-8-6-24-19-25(13-16-34(24,2)31(27)14-17-35(29,30)3)36-18-15-23-21-37-32-11-7-26(40-4)20-28(23)32/h7,11,20-22,24-25,27,29-31,36-37H,5-6,8-10,12-19H2,1-4H3,(H,38,39)/t22-,24-,25?,27+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357526", "EXTRACTSCAN": "438", "SCANS": "98", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "98", "FORMULA": "C35H52N2O3", "INCHIAUX": "OQSQRKVTOIGLCN-XIJHRZNVSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][Ring2][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1]", "SPLASH": "splash10-00dj-0903050000-b3189a49d16bca25eed4"}, "peaks": [[61.044769, 1082339.625], [61.134441, 47817.996094], [70.06588, 512968.75], [81.070602, 334176.21875], [84.774307, 47521.953125], [92.551872, 399174.84375], [93.070122, 90423.0], [95.085983, 300643.8125], [99.044411, 47391.746094], [101.060112, 47008.894531], [105.070168, 57562.097656], [107.085876, 232175.078125], [109.101402, 351814.28125], [110.554588, 49295.519531], [119.085716, 97505.460938], [121.101181, 389551.84375], [123.11676, 145925.828125], [127.850616, 44935.765625], [130.065414, 49910.300781], [133.101379, 157062.375], [135.116806, 917283.0], [137.348358, 69054.101562], [143.072098, 62850.179688], [147.116135, 268173.09375], [148.075577, 519900.625], [149.132416, 608217.375], [154.188873, 50184.601562], [159.067398, 253746.0], [159.116577, 92623.8125], [161.132202, 772315.6875], [162.091034, 933608.9375], [163.147858, 469489.28125], [167.105453, 68666.789062], [173.132156, 62155.910156], [174.091156, 25647080.0], [174.122177, 160501.5], [175.147888, 297888.03125], [177.126801, 196999.4375], [177.163605, 135616.953125], [181.121887, 205626.65625], [187.148102, 117326.59375], [189.16452, 141237.546875], [191.117706, 325465.125], [191.143158, 77945.585938], [195.13765, 466766.96875], [200.350677, 54334.902344], [201.163498, 69048.9375], [203.179047, 218311.59375], [207.13681, 89194.179688], [209.153076, 109943.695312], [211.439667, 51063.703125], [215.178757, 104075.9375], [217.195251, 125455.960938], [221.153824, 78819.226562], [223.167175, 53031.242188], [235.1689, 112523.976562], [243.210403, 53056.339844], [245.190643, 57853.511719], [247.168198, 83902.007812], [249.185074, 201800.84375], [261.183624, 67318.210938], [263.200348, 110043.898438], [277.216888, 53069.246094], [301.215027, 70773.734375], [315.233734, 50470.304688], [357.278351, 969934.625], [359.294067, 391011.8125], [376.322601, 51808.644531], [383.070953, 54497.660156], [388.320374, 11374392.0], [532.374268, 79551.09375], [549.229431, 154055.125], [549.404419, 19500472.0], [550.407166, 68694.695312]], "ms2_explained_intensity": 0.6898}, {"metadata": {"COMPOUND_NAME": "Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.416000", "EXACTMASS": "488.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(32-16-4-5-17-33-27(30)31)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25,32H,4-18H2,1-3H3,(H,34,35)(H4,30,31,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357527", "EXTRACTSCAN": "439", "SCANS": "99", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "99", "INCHIAUX": "WZDMSWCXPRFGSZ-PQTIYLFISA-N", "FORMULA": "C29H52N4O2", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000i-1200900000-cf6149c6b92724d11698"}, "peaks": [[51.06118, 2363.874268], [54.379398, 14117.855469], [59.482349, 2269.362305], [65.717751, 2631.97583], [72.08136, 6779.556152], [79.618927, 2629.654297], [82.045517, 2577.466797], [89.212936, 2539.887207], [92.554382, 7320.571289], [97.076576, 3628.273193], [114.102783, 87215.304688], [125.810677, 2759.640137], [156.193146, 2576.411621], [157.091507, 2580.422607], [185.271378, 3128.039307], [237.396683, 3021.800537], [430.367188, 98807.8125], [468.659363, 3195.79248], [472.385223, 3356.499756], [489.415497, 288274.375], [490.419922, 6246.946777], [497.304321, 2736.546631]], "ms2_explained_intensity": 0.3627}, {"metadata": {"COMPOUND_NAME": "Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.416000", "EXACTMASS": "488.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(32-16-4-5-17-33-27(30)31)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25,32H,4-18H2,1-3H3,(H,34,35)(H4,30,31,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357528", "EXTRACTSCAN": "440", "SCANS": "100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "100", "INCHIAUX": "WZDMSWCXPRFGSZ-PQTIYLFISA-N", "FORMULA": "C29H52N4O2", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-01p9-1300900000-f52de7f8db5a2660e99f"}, "peaks": [[52.060341, 8135.312012], [54.376652, 18068.78125], [54.379459, 159854.234375], [59.672211, 8655.744141], [63.104061, 9469.705078], [72.081497, 213967.546875], [87.9953, 9383.192383], [89.721291, 9624.822266], [92.549629, 27683.861328], [95.086067, 14581.75], [97.076561, 60385.585938], [109.101212, 12465.510742], [114.102814, 1612650.625], [116.250298, 10094.196289], [121.101257, 27271.544922], [122.351822, 14109.490234], [135.117126, 26567.382812], [149.132477, 27728.488281], [163.148331, 23927.439453], [170.592621, 11902.37793], [195.137924, 29326.845703], [203.179382, 11721.488281], [242.999939, 12272.317383], [263.201782, 12951.699219], [359.295502, 22747.958984], [415.776093, 11306.50293], [430.367584, 1243855.875], [431.370483, 15210.5625], [472.389069, 18875.605469], [489.415558, 3060713.0], [490.415894, 53202.503906]], "ms2_explained_intensity": 0.4648}, {"metadata": {"COMPOUND_NAME": "Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.416000", "EXACTMASS": "488.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(CCCCN)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33(27(31)32)17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H3,31,32)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357529", "EXTRACTSCAN": "441", "SCANS": "101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "101", "INCHIAUX": "AQCFWKXDGAKERU-PQTIYLFISA-N", "FORMULA": "C29H52N4O2", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000i-1200900000-cf6149c6b92724d11698"}, "peaks": [[51.06118, 2363.874268], [54.379398, 14117.855469], [59.482349, 2269.362305], [65.717751, 2631.97583], [72.08136, 6779.556152], [79.618927, 2629.654297], [82.045517, 2577.466797], [89.212936, 2539.887207], [92.554382, 7320.571289], [97.076576, 3628.273193], [114.102783, 87215.304688], [125.810677, 2759.640137], [156.193146, 2576.411621], [157.091507, 2580.422607], [185.271378, 3128.039307], [237.396683, 3021.800537], [430.367188, 98807.8125], [468.659363, 3195.79248], [472.385223, 3356.499756], [489.415497, 288274.375], [490.419922, 6246.946777], [497.304321, 2736.546631]], "ms2_explained_intensity": 0.3627}, {"metadata": {"COMPOUND_NAME": "Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.416000", "EXACTMASS": "488.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(CCCCN)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33(27(31)32)17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H3,31,32)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357530", "EXTRACTSCAN": "442", "SCANS": "102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "102", "INCHIAUX": "AQCFWKXDGAKERU-PQTIYLFISA-N", "FORMULA": "C29H52N4O2", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-01p9-1300900000-f52de7f8db5a2660e99f"}, "peaks": [[52.060341, 8135.312012], [54.376652, 18068.78125], [54.379459, 159854.234375], [59.672211, 8655.744141], [63.104061, 9469.705078], [72.081497, 213967.546875], [87.9953, 9383.192383], [89.721291, 9624.822266], [92.549629, 27683.861328], [95.086067, 14581.75], [97.076561, 60385.585938], [109.101212, 12465.510742], [114.102814, 1612650.625], [116.250298, 10094.196289], [121.101257, 27271.544922], [122.351822, 14109.490234], [135.117126, 26567.382812], [149.132477, 27728.488281], [163.148331, 23927.439453], [170.592621, 11902.37793], [195.137924, 29326.845703], [203.179382, 11721.488281], [242.999939, 12272.317383], [263.201782, 12951.699219], [359.295502, 22747.958984], [415.776093, 11306.50293], [430.367584, 1243855.875], [431.370483, 15210.5625], [472.389069, 18875.605469], [489.415558, 3060713.0], [490.415894, 53202.503906]], "ms2_explained_intensity": 0.4648}, {"metadata": {"COMPOUND_NAME": "Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.416000", "EXACTMASS": "488.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33-27(31)32-17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H,34,35)(H3,31,32,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357531", "EXTRACTSCAN": "443", "SCANS": "103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "103", "INCHIAUX": "OQTDSOQDOIUFNP-PQTIYLFISA-N", "FORMULA": "C29H52N4O2", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000i-1200900000-cf6149c6b92724d11698"}, "peaks": [[51.06118, 2363.874268], [54.379398, 14117.855469], [59.482349, 2269.362305], [65.717751, 2631.97583], [72.08136, 6779.556152], [79.618927, 2629.654297], [82.045517, 2577.466797], [89.212936, 2539.887207], [92.554382, 7320.571289], [97.076576, 3628.273193], [114.102783, 87215.304688], [125.810677, 2759.640137], [156.193146, 2576.411621], [157.091507, 2580.422607], [185.271378, 3128.039307], [237.396683, 3021.800537], [430.367188, 98807.8125], [468.659363, 3195.79248], [472.385223, 3356.499756], [489.415497, 288274.375], [490.419922, 6246.946777], [497.304321, 2736.546631]], "ms2_explained_intensity": 0.3627}, {"metadata": {"COMPOUND_NAME": "Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.416000", "EXACTMASS": "488.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33-27(31)32-17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H,34,35)(H3,31,32,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357532", "EXTRACTSCAN": "444", "SCANS": "104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "104", "INCHIAUX": "OQTDSOQDOIUFNP-PQTIYLFISA-N", "FORMULA": "C29H52N4O2", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-01p9-1300900000-f52de7f8db5a2660e99f"}, "peaks": [[52.060341, 8135.312012], [54.376652, 18068.78125], [54.379459, 159854.234375], [59.672211, 8655.744141], [63.104061, 9469.705078], [72.081497, 213967.546875], [87.9953, 9383.192383], [89.721291, 9624.822266], [92.549629, 27683.861328], [95.086067, 14581.75], [97.076561, 60385.585938], [109.101212, 12465.510742], [114.102814, 1612650.625], [116.250298, 10094.196289], [121.101257, 27271.544922], [122.351822, 14109.490234], [135.117126, 26567.382812], [149.132477, 27728.488281], [163.148331, 23927.439453], [170.592621, 11902.37793], [195.137924, 29326.845703], [203.179382, 11721.488281], [242.999939, 12272.317383], [263.201782, 12951.699219], [359.295502, 22747.958984], [415.776093, 11306.50293], [430.367584, 1243855.875], [431.370483, 15210.5625], [472.389069, 18875.605469], [489.415558, 3060713.0], [490.415894, 53202.503906]], "ms2_explained_intensity": 0.4648}, {"metadata": {"COMPOUND_NAME": "Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.385000", "EXACTMASS": "534.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-24(26(36)37)12-15-38-33-27(30)31)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,34,35)(H,36,37)(H4,30,31,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357533", "EXTRACTSCAN": "445", "SCANS": "105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "105", "INCHIAUX": "QYQPXSFRNUKUGX-ZBLWHQDVSA-N", "FORMULA": "C29H50N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01p9-1900180000-d3a5f4a36b3745d4ca36"}, "peaks": [[50.922211, 8276.132812], [51.03093, 6736.450684], [51.033291, 6781.029297], [52.8456, 7916.709961], [53.78878, 8267.808594], [56.05006, 9867.484375], [59.483768, 10177.512695], [59.487, 138975.625], [60.056412, 7903.327637], [72.045143, 41681.828125], [76.051193, 94009.375], [76.968948, 7835.740723], [81.070198, 31680.355469], [83.086052, 11230.512695], [92.29863, 7255.755859], [92.551498, 43272.554688], [95.085823, 40446.292969], [102.055153, 15899.541992], [107.085518, 19596.449219], [108.739632, 8075.04834], [109.101196, 43301.84375], [116.082047, 9810.762695], [118.050011, 287266.21875], [118.058487, 11518.711914], [119.634132, 8076.350586], [120.065758, 11951.213867], [121.101387, 44794.203125], [123.079971, 8228.06543], [123.116623, 20980.443359], [125.87886, 9555.666992], [131.092819, 16197.216797], [135.116791, 82602.539062], [149.132324, 71116.0625], [159.087463, 35583.210938], [160.071487, 1334301.875], [161.131317, 15779.412109], [163.112076, 12927.99707], [163.148209, 42283.917969], [175.149185, 12561.103516], [177.082184, 23411.142578], [177.097961, 558297.1875], [177.123077, 11790.827148], [177.163635, 11026.276367], [181.122696, 17192.980469], [187.147888, 10012.829102], [191.143448, 13614.654297], [195.137802, 50234.496094], [198.545471, 9422.34668], [203.179611, 12170.533203], [217.194748, 17323.140625], [249.184875, 29431.681641], [263.200439, 19244.796875], [269.90506, 8717.094727], [359.29483, 44293.613281], [364.057343, 11111.001953], [384.242767, 9388.055664], [414.336029, 319111.90625], [460.342499, 39983.566406], [499.033783, 8806.358398], [505.428436, 8621.981445], [535.384888, 2541782.0], [536.38562, 59654.882812]], "ms2_explained_intensity": 0.5349}, {"metadata": {"COMPOUND_NAME": "Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.385000", "EXACTMASS": "534.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-24(26(36)37)12-15-38-33-27(30)31)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,34,35)(H,36,37)(H4,30,31,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357534", "EXTRACTSCAN": "446", "SCANS": "106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "106", "INCHIAUX": "QYQPXSFRNUKUGX-ZBLWHQDVSA-N", "FORMULA": "C29H50N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-2600190000-6972ac038086f2a5bd38"}, "peaks": [[56.847591, 2545.976074], [59.484409, 2689.901855], [59.486881, 5877.144531], [72.044746, 2697.60791], [80.356331, 2668.146484], [83.544647, 3144.921387], [92.549393, 9863.717773], [92.555656, 6477.08252], [118.050003, 11702.125977], [121.779388, 3116.834717], [133.101547, 15116.064453], [160.071472, 57494.621094], [177.097504, 15435.96875], [193.780792, 2945.890381], [299.593567, 3134.408936], [414.335388, 14961.125], [487.014282, 3427.52417], [535.25415, 3967.58252], [535.384216, 147318.171875]], "ms2_explained_intensity": 0.3841}, {"metadata": {"COMPOUND_NAME": "Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "557.367000", "EXACTMASS": "534.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-24(26(36)37)12-15-38-33-27(30)31)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,34,35)(H,36,37)(H4,30,31,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357535", "EXTRACTSCAN": "447", "SCANS": "107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "107", "INCHIAUX": "QYQPXSFRNUKUGX-ZBLWHQDVSA-N", "FORMULA": "C29H50N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0a4i-1200090000-cb88ba0c244209b2d9e2"}, "peaks": [[61.929482, 9630.697266], [72.502228, 2447.810303], [79.107208, 2738.489502], [92.548439, 5312.837402], [92.554604, 6898.505859], [92.789597, 2638.533203], [93.271683, 2505.549316], [140.031631, 11258.255859], [152.043503, 3049.438477], [182.053543, 48092.019531], [199.079681, 3410.589111], [211.359467, 3614.861572], [513.371399, 3808.602539], [557.366333, 186836.09375], [558.370056, 7838.894043]], "ms2_explained_intensity": 0.232}, {"metadata": {"COMPOUND_NAME": "Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.385000", "EXACTMASS": "534.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-27(31)33-38-15-12-24(30)26(36)37)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24H,4-16,30H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357536", "EXTRACTSCAN": "448", "SCANS": "108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "108", "INCHIAUX": "JTBSCKRTVIDQMW-ZBLWHQDVSA-N", "FORMULA": "C29H50N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01p9-1900180000-d3a5f4a36b3745d4ca36"}, "peaks": [[50.922211, 8276.132812], [51.03093, 6736.450684], [51.033291, 6781.029297], [52.8456, 7916.709961], [53.78878, 8267.808594], [56.05006, 9867.484375], [59.483768, 10177.512695], [59.487, 138975.625], [60.056412, 7903.327637], [72.045143, 41681.828125], [76.051193, 94009.375], [76.968948, 7835.740723], [81.070198, 31680.355469], [83.086052, 11230.512695], [92.29863, 7255.755859], [92.551498, 43272.554688], [95.085823, 40446.292969], [102.055153, 15899.541992], [107.085518, 19596.449219], [108.739632, 8075.04834], [109.101196, 43301.84375], [116.082047, 9810.762695], [118.050011, 287266.21875], [118.058487, 11518.711914], [119.634132, 8076.350586], [120.065758, 11951.213867], [121.101387, 44794.203125], [123.079971, 8228.06543], [123.116623, 20980.443359], [125.87886, 9555.666992], [131.092819, 16197.216797], [135.116791, 82602.539062], [149.132324, 71116.0625], [159.087463, 35583.210938], [160.071487, 1334301.875], [161.131317, 15779.412109], [163.112076, 12927.99707], [163.148209, 42283.917969], [175.149185, 12561.103516], [177.082184, 23411.142578], [177.097961, 558297.1875], [177.123077, 11790.827148], [177.163635, 11026.276367], [181.122696, 17192.980469], [187.147888, 10012.829102], [191.143448, 13614.654297], [195.137802, 50234.496094], [198.545471, 9422.34668], [203.179611, 12170.533203], [217.194748, 17323.140625], [249.184875, 29431.681641], [263.200439, 19244.796875], [269.90506, 8717.094727], [359.29483, 44293.613281], [364.057343, 11111.001953], [384.242767, 9388.055664], [414.336029, 319111.90625], [460.342499, 39983.566406], [499.033783, 8806.358398], [505.428436, 8621.981445], [535.384888, 2541782.0], [536.38562, 59654.882812]], "ms2_explained_intensity": 0.5349}, {"metadata": {"COMPOUND_NAME": "Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.385000", "EXACTMASS": "534.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-27(31)33-38-15-12-24(30)26(36)37)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24H,4-16,30H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357537", "EXTRACTSCAN": "449", "SCANS": "109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "109", "INCHIAUX": "JTBSCKRTVIDQMW-ZBLWHQDVSA-N", "FORMULA": "C29H50N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-2600190000-6972ac038086f2a5bd38"}, "peaks": [[56.847591, 2545.976074], [59.484409, 2689.901855], [59.486881, 5877.144531], [72.044746, 2697.60791], [80.356331, 2668.146484], [83.544647, 3144.921387], [92.549393, 9863.717773], [92.555656, 6477.08252], [118.050003, 11702.125977], [121.779388, 3116.834717], [133.101547, 15116.064453], [160.071472, 57494.621094], [177.097504, 15435.96875], [193.780792, 2945.890381], [299.593567, 3134.408936], [414.335388, 14961.125], [487.014282, 3427.52417], [535.25415, 3967.58252], [535.384216, 147318.171875]], "ms2_explained_intensity": 0.3841}, {"metadata": {"COMPOUND_NAME": "Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "557.367000", "EXACTMASS": "534.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-27(31)33-38-15-12-24(30)26(36)37)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24H,4-16,30H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357538", "EXTRACTSCAN": "450", "SCANS": "110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "110", "INCHIAUX": "JTBSCKRTVIDQMW-ZBLWHQDVSA-N", "FORMULA": "C29H50N4O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0a4i-1200090000-cb88ba0c244209b2d9e2"}, "peaks": [[61.929482, 9630.697266], [72.502228, 2447.810303], [79.107208, 2738.489502], [92.548439, 5312.837402], [92.554604, 6898.505859], [92.789597, 2638.533203], [93.271683, 2505.549316], [140.031631, 11258.255859], [152.043503, 3049.438477], [182.053543, 48092.019531], [199.079681, 3410.589111], [211.359467, 3614.861572], [513.371399, 3808.602539], [557.366333, 186836.09375], [558.370056, 7838.894043]], "ms2_explained_intensity": 0.232}, {"metadata": {"COMPOUND_NAME": "Dopamine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.373000", "EXACTMASS": "511.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO4/c1-20(4-11-30(36)37)25-8-9-26-24-7-6-22-19-23(33-17-14-21-5-10-28(34)29(35)18-21)12-15-31(22,2)27(24)13-16-32(25,26)3/h5,10,18,20,22-27,33-35H,4,6-9,11-17,19H2,1-3H3,(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357539", "EXTRACTSCAN": "451", "SCANS": "111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "111", "INCHIAUX": "FIQYVOAJLLTYKI-XNBPWYNVSA-N", "FORMULA": "C32H49NO4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1600090000-02c9753f3773114d92ce"}, "peaks": [[52.30912, 2231.62915], [56.92712, 10457.50293], [56.930222, 86038.671875], [57.11335, 2635.610596], [67.054993, 5513.972656], [70.70816, 2904.877686], [79.054749, 3159.448242], [81.070427, 33185.035156], [83.086052, 16677.253906], [83.519623, 3075.812256], [91.05455, 5098.553223], [92.553047, 21204.109375], [93.07029, 12429.0], [95.085999, 41099.554688], [97.101318, 3950.38623], [100.311157, 3340.14209], [101.059952, 3405.571045], [107.085732, 20660.691406], [109.101517, 49498.570312], [115.075783, 4433.695801], [119.049217, 6332.79541], [119.085892, 7135.163086], [121.101257, 47763.621094], [123.091438, 10645.013672], [123.11689, 14125.022461], [127.075729, 3855.061768], [128.091629, 6821.311523], [131.085312, 3333.331299], [133.101105, 9916.634766], [135.107407, 5923.616211], [135.116837, 64910.621094], [137.059631, 394130.03125], [137.13237, 7517.209961], [145.034592, 2844.250732], [147.116943, 10970.783203], [149.132339, 67733.921875], [152.071182, 4098.754883], [153.091354, 5266.143066], [154.086136, 158473.5625], [159.11647, 5826.849121], [161.132294, 13091.43457], [163.111359, 8645.898438], [163.147888, 61695.746094], [165.127472, 5643.942383], [167.106125, 10710.308594], [175.148163, 8419.046875], [177.12735, 28365.572266], [177.163116, 18398.681641], [181.121719, 20776.851562], [187.148315, 9537.956055], [189.163406, 19180.515625], [191.142517, 4597.128418], [191.179001, 3631.469482], [191.239944, 3356.286865], [193.122238, 3158.643311], [195.137741, 47949.710938], [201.16394, 4801.089355], [203.180023, 20190.808594], [205.160278, 6638.192383], [207.138519, 5856.427734], [209.153458, 12435.31543], [217.158661, 5686.493164], [217.195206, 10121.731445], [219.175018, 3794.545166], [219.209061, 3536.423828], [221.15274, 4508.132812], [223.168869, 3946.311523], [231.174072, 5928.314453], [231.210251, 5381.322266], [235.169312, 11493.841797], [241.195145, 3613.22876], [245.227966, 4747.672363], [249.183899, 20334.083984], [259.207581, 3177.043701], [263.200378, 16300.044922], [277.215668, 8417.366211], [303.231934, 4306.752441], [317.244873, 3619.713623], [323.274811, 4798.253418], [335.768097, 2977.961914], [359.294128, 53328.601562], [376.321777, 10041.701172], [397.685059, 3085.745361], [421.024261, 3289.05127], [421.697876, 3326.17334], [454.039856, 3626.062988], [512.03418, 3611.799072], [512.124451, 4791.72168], [512.213074, 12312.015625], [512.372986, 1612705.0], [512.528442, 8988.467773], [513.376282, 12771.947266], [518.913757, 3787.17627]], "ms2_explained_intensity": 0.4507}, {"metadata": {"COMPOUND_NAME": "Dopamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.373000", "EXACTMASS": "511.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO4/c1-20(4-11-30(36)37)25-8-9-26-24-7-6-22-19-23(33-17-14-21-5-10-28(34)29(35)18-21)12-15-31(22,2)27(24)13-16-32(25,26)3/h5,10,18,20,22-27,33-35H,4,6-9,11-17,19H2,1-3H3,(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357540", "EXTRACTSCAN": "452", "SCANS": "112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "112", "FORMULA": "C32H49NO4", "INCHIAUX": "FIQYVOAJLLTYKI-XNBPWYNVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1800090000-32360eced864205c57d9"}, "peaks": [[56.925529, 53448.105469], [56.927059, 125943.054688], [56.930168, 1235221.625], [58.529099, 29992.580078], [67.054916, 97978.90625], [69.070549, 33743.679688], [74.409592, 32634.146484], [78.334923, 41815.191406], [81.070518, 480045.21875], [83.085991, 169800.0], [88.77639, 50394.5625], [88.975769, 37703.558594], [91.05471, 103862.09375], [92.549713, 232354.796875], [93.070137, 139043.21875], [95.086021, 686994.9375], [97.101021, 72415.789062], [101.0597, 57791.625], [105.069817, 48673.46875], [107.085823, 322861.96875], [109.101486, 828730.4375], [119.049454, 92922.109375], [119.085541, 79584.929688], [121.10128, 621422.75], [123.116783, 284898.21875], [126.957047, 43729.988281], [127.075012, 99553.46875], [128.09082, 114817.484375], [133.101349, 154551.359375], [135.116745, 1022461.4375], [137.059586, 8143517.5], [137.095337, 48167.925781], [137.132034, 110545.640625], [145.101318, 58287.484375], [147.116699, 171641.921875], [149.0952, 61486.320312], [149.132431, 1113975.75], [151.111206, 104212.78125], [151.148071, 64510.925781], [152.070358, 46136.519531], [153.091125, 148460.9375], [154.086105, 2969001.0], [159.116791, 122739.734375], [161.132202, 161340.4375], [163.111328, 137619.6875], [163.147995, 800649.75], [163.16069, 38496.625], [167.10675, 168511.6875], [173.342682, 45387.6875], [175.147827, 171147.4375], [177.12735, 353897.75], [177.163177, 320552.5], [181.121811, 337339.15625], [187.147629, 113546.53125], [189.163544, 258696.140625], [191.142517, 116509.351562], [191.179993, 55807.675781], [193.121658, 48911.128906], [195.137741, 713889.4375], [201.164154, 51162.929688], [203.179214, 262427.28125], [204.208908, 43398.875], [205.158936, 57932.960938], [207.137283, 72293.25], [209.153641, 206588.921875], [213.163193, 101585.929688], [217.194519, 224993.109375], [219.173584, 55575.8125], [221.154617, 45465.550781], [223.16806, 84719.78125], [231.21022, 61002.6875], [235.168793, 162883.59375], [237.185638, 57113.421875], [245.22554, 84885.273438], [249.184708, 416467.40625], [263.199371, 309480.0], [277.216064, 121188.085938], [281.35434, 42826.027344], [302.093597, 40733.417969], [303.231293, 64632.988281], [323.274292, 47442.757812], [359.293884, 845846.1875], [388.323639, 63540.40625], [512.373291, 22298430.0], [513.376648, 110421.992188]], "ms2_explained_intensity": 0.5098}, {"metadata": {"COMPOUND_NAME": "GABA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.357000", "EXACTMASS": "461.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H47NO4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(29-16-4-5-25(30)31)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357541", "EXTRACTSCAN": "453", "SCANS": "113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "113", "FORMULA": "C28H47NO4", "INCHIAUX": "IFDWEHUJUZYOJB-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-03di-1300900000-3ba620e7b6bfc9a0f241"}, "peaks": [[51.37291, 56200.171875], [55.054932, 2245.583984], [67.054893, 4727.712402], [69.033913, 3713.869385], [70.148331, 2504.27124], [70.273354, 2774.733398], [78.760262, 2615.960205], [81.070374, 14637.749023], [83.085861, 8393.56543], [86.060593, 13010.317383], [87.04467, 20887.240234], [92.549461, 6761.03418], [92.555344, 6769.96875], [93.070282, 5322.735352], [95.080292, 3761.071045], [95.085983, 30901.0], [95.941742, 2236.638672], [100.226059, 2655.053467], [104.070908, 89432.476562], [107.085938, 13859.611328], [109.101448, 27600.144531], [121.101067, 20825.869141], [123.117027, 13234.001953], [127.075546, 3596.397461], [133.100983, 7687.274414], [135.116806, 39365.730469], [137.132553, 3645.947021], [147.116333, 6696.489746], [149.096298, 3586.960205], [149.132462, 42821.414062], [151.111694, 4461.626465], [153.090927, 6158.787598], [161.132919, 5820.821289], [163.147919, 35688.183594], [175.14772, 4573.368652], [177.127121, 13798.805664], [177.163574, 9501.116211], [181.121918, 11083.045898], [187.146988, 3880.217041], [189.163834, 9793.5625], [195.13797, 28127.367188], [203.179123, 11071.480469], [209.15329, 9880.375977], [217.19519, 6702.367676], [221.154602, 4449.712891], [231.056686, 2634.166748], [231.17392, 3320.813232], [235.168945, 7801.78125], [237.18457, 3633.773438], [249.184387, 15011.294922], [263.200531, 11060.130859], [277.215424, 4683.116211], [341.287506, 3744.757324], [359.294037, 29800.990234], [439.638275, 2887.208984], [444.344879, 3671.283691], [451.778442, 3275.465332], [462.357056, 1045475.8125], [475.056824, 2946.411621], [478.248474, 3273.793945]], "ms2_explained_intensity": 0.349}, {"metadata": {"COMPOUND_NAME": "GABA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.357000", "EXACTMASS": "461.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H47NO4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(29-16-4-5-25(30)31)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357542", "EXTRACTSCAN": "454", "SCANS": "114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "114", "FORMULA": "C28H47NO4", "INCHIAUX": "IFDWEHUJUZYOJB-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-03di-2510900000-dc9076f36facaca54d0d"}, "peaks": [[51.018242, 2253.524902], [51.372898, 67618.007812], [55.055061, 2907.004395], [64.544319, 2567.076904], [67.054764, 5547.606934], [69.033943, 3897.574951], [72.457848, 2560.779785], [81.070442, 38505.523438], [83.049263, 3250.716309], [83.085922, 10882.813477], [86.060638, 38383.628906], [87.044617, 59579.988281], [87.598907, 2778.022217], [89.277763, 3001.41748], [92.550323, 15159.073242], [93.07019, 10763.331055], [95.085922, 41647.445312], [97.101578, 4289.124512], [101.05986, 5044.279785], [104.0709, 182708.625], [104.078041, 5480.024902], [104.081337, 3159.67041], [107.085861, 26024.384766], [109.101303, 46156.152344], [110.176498, 2686.350342], [115.587288, 7941.669434], [119.085938, 3461.459961], [121.101227, 44344.4375], [123.116882, 25212.238281], [123.50782, 3255.962891], [127.074799, 4259.074707], [131.085312, 3021.939453], [133.101334, 11879.258789], [135.080444, 2894.963135], [135.116638, 75959.703125], [137.132507, 8838.571289], [142.532669, 2621.147461], [145.101395, 3356.117676], [147.116425, 13465.300781], [149.096451, 3232.295898], [149.132431, 79209.34375], [151.111633, 8777.414062], [151.148819, 3907.611572], [153.091125, 5783.063477], [159.116898, 10263.764648], [161.133057, 13984.108398], [163.111664, 11123.549805], [163.147751, 55476.167969], [167.107101, 11035.105469], [175.147583, 8711.799805], [177.127747, 28516.806641], [177.163391, 22924.554688], [181.121948, 23965.052734], [187.148422, 8654.386719], [189.164169, 15878.459961], [191.143112, 5482.359863], [191.418671, 3033.42627], [193.122192, 6552.527832], [195.137741, 48628.207031], [201.163757, 5977.058105], [203.180023, 14152.765625], [204.595078, 3119.597656], [205.157593, 6178.158691], [207.137634, 3454.253662], [209.153244, 12153.65625], [213.163727, 3096.629395], [217.158722, 5659.756836], [217.195984, 14382.09668], [219.174179, 5095.195801], [221.153076, 4156.968262], [223.169174, 6858.42334], [231.17543, 4655.303711], [231.209106, 3709.782715], [235.169495, 10894.311523], [237.184647, 4565.745605], [241.194977, 3580.461426], [243.211731, 3440.420898], [245.190521, 3860.902832], [245.225876, 4576.884277], [249.184372, 22582.494141], [263.200653, 21058.521484], [277.215851, 5840.962891], [293.378662, 3272.990967], [323.274078, 5934.998047], [341.283356, 5215.091309], [359.293793, 56333.308594], [459.83667, 3550.693848], [462.223328, 7461.538574], [462.357178, 1298653.0], [463.361389, 7610.265625], [469.99295, 3094.875977]], "ms2_explained_intensity": 0.4688}, {"metadata": {"COMPOUND_NAME": "GABA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "484.339000", "EXACTMASS": "461.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H47NO4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(29-16-4-5-25(30)31)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357543", "EXTRACTSCAN": "455", "SCANS": "115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "115", "FORMULA": "C28H47NO4", "INCHIAUX": "IFDWEHUJUZYOJB-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-001i-0100900000-4649a4c42af23b9ebe58"}, "peaks": [[53.678089, 2158.546631], [53.812611, 7404.772461], [53.815338, 63703.625], [75.226646, 2457.827148], [78.471512, 2671.284668], [92.553093, 15489.605469], [97.848511, 2539.297119], [102.476936, 2942.593018], [109.026268, 233447.90625], [121.082809, 5930.718262], [126.031387, 10074.582031], [211.421768, 2866.842773], [222.119614, 3574.017822], [398.302429, 42139.539062], [432.315247, 3442.544189], [466.327881, 19221.568359], [484.339081, 1201228.625], [484.483917, 8435.213867]], "ms2_explained_intensity": 0.1871}, {"metadata": {"COMPOUND_NAME": "Histamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "470.374000", "EXACTMASS": "469.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47N3O2/c1-19(4-9-27(33)34)24-7-8-25-23-6-5-20-16-21(31-15-12-22-17-30-18-32-22)10-13-28(20,2)26(23)11-14-29(24,25)3/h17-21,23-26,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t19-,20-,21?,23+,24-,25+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357544", "EXTRACTSCAN": "456", "SCANS": "116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "116", "FORMULA": "C29H47N3O2", "INCHIAUX": "GMBIPPMEFUHRDH-JLFSZYEKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00di-1100900000-97337a30b367e49312ff"}, "peaks": [[52.260872, 11887.051758], [52.263611, 99418.695312], [73.674141, 2622.668945], [80.687309, 2612.80249], [81.070534, 7440.284668], [83.060966, 21628.056641], [89.191032, 2755.986572], [92.551758, 14701.012695], [93.070549, 4393.691895], [95.060806, 72373.867188], [95.085854, 12863.072266], [109.101334, 7792.564941], [112.087151, 249151.0], [113.334351, 3272.652588], [117.070251, 4032.755859], [117.591118, 4307.45459], [121.101433, 5531.536621], [123.116661, 3513.494629], [135.116699, 12951.038086], [149.132553, 11293.708984], [155.082748, 2833.820801], [163.148087, 6432.080566], [177.127487, 6183.043945], [181.121399, 4371.114746], [195.138016, 10318.932617], [202.168777, 3531.253906], [223.169083, 3065.121582], [244.877197, 3221.182373], [249.184769, 5512.933594], [317.126953, 3097.070312], [359.293854, 4772.873535], [388.322662, 6556.568848], [441.598969, 3599.213135], [470.156769, 3836.814209], [470.234833, 14241.640625], [470.262146, 10272.244141], [470.373474, 1887929.5], [470.48526, 11497.391602], [470.511444, 13098.917969], [471.37735, 15105.685547]], "ms2_explained_intensity": 0.1825}, {"metadata": {"COMPOUND_NAME": "homoarginine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.421000", "EXACTMASS": "546.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H54N4O4/c1-19(7-12-27(36)37)23-10-11-24-22-9-8-20-18-21(13-15-30(20,2)25(22)14-16-31(23,24)3)35-26(28(38)39)6-4-5-17-34-29(32)33/h19-26,35H,4-18H2,1-3H3,(H,36,37)(H,38,39)(H4,32,33,34)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357545", "EXTRACTSCAN": "457", "SCANS": "117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "117", "INCHIAUX": "QKYMUZQWPICABG-HMXCLYQRSA-N", "FORMULA": "C31H54N4O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0002-1400090000-24d092b39020897af43d"}, "peaks": [[56.637218, 12946.386719], [59.699188, 13817.100586], [59.78899, 13885.336914], [60.05629, 19462.994141], [60.821129, 34572.691406], [60.82444, 353993.90625], [63.39978, 17256.240234], [64.475311, 15967.12207], [67.639977, 14653.952148], [70.155632, 16931.015625], [81.070297, 43388.582031], [84.081352, 286742.78125], [84.546097, 16249.981445], [86.097, 95741.304688], [92.547928, 32050.53125], [92.55407, 86847.09375], [95.085808, 51963.757812], [109.101486, 51614.164062], [110.89473, 17350.082031], [111.092171, 24768.587891], [112.07608, 42217.609375], [116.449944, 15810.94043], [121.101242, 38718.152344], [123.116859, 29226.345703], [126.102608, 248814.875], [127.086456, 42085.195312], [128.118286, 256598.90625], [129.102127, 67393.03125], [130.086273, 175855.0625], [135.116867, 71751.421875], [136.087021, 39694.207031], [136.852173, 31709.425781], [144.113037, 1306241.625], [145.144653, 53136.0625], [149.132523, 72629.507812], [154.097336, 57979.5625], [163.148209, 66316.539062], [172.107773, 348399.21875], [177.127167, 40118.683594], [177.164993, 19179.085938], [189.134415, 398041.09375], [193.175461, 17930.326172], [195.138138, 57200.917969], [203.179993, 21397.304688], [219.174454, 16928.751953], [223.170074, 20067.078125], [270.044312, 21671.525391], [282.364288, 21049.644531], [359.295471, 25814.773438], [444.324554, 20988.966797], [444.382507, 59062.683594], [481.666595, 18356.595703], [487.388153, 40612.980469], [488.378815, 27371.431641], [503.431152, 164962.640625], [530.389832, 35804.699219], [547.421021, 6447170.0], [547.595032, 55758.898438], [548.42627, 199961.625]], "ms2_explained_intensity": 0.3674}, {"metadata": {"COMPOUND_NAME": "homoarginine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.421000", "EXACTMASS": "546.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H54N4O4/c1-19(7-12-27(36)37)23-10-11-24-22-9-8-20-18-21(13-15-30(20,2)25(22)14-16-31(23,24)3)35-29(33)34-17-5-4-6-26(32)28(38)39/h19-26H,4-18,32H2,1-3H3,(H,36,37)(H,38,39)(H3,33,34,35)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357546", "EXTRACTSCAN": "458", "SCANS": "118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "118", "INCHIAUX": "PHZHMVIZFMBFEP-HMXCLYQRSA-N", "FORMULA": "C31H54N4O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0002-1400090000-24d092b39020897af43d"}, "peaks": [[56.637218, 12946.386719], [59.699188, 13817.100586], [59.78899, 13885.336914], [60.05629, 19462.994141], [60.821129, 34572.691406], [60.82444, 353993.90625], [63.39978, 17256.240234], [64.475311, 15967.12207], [67.639977, 14653.952148], [70.155632, 16931.015625], [81.070297, 43388.582031], [84.081352, 286742.78125], [84.546097, 16249.981445], [86.097, 95741.304688], [92.547928, 32050.53125], [92.55407, 86847.09375], [95.085808, 51963.757812], [109.101486, 51614.164062], [110.89473, 17350.082031], [111.092171, 24768.587891], [112.07608, 42217.609375], [116.449944, 15810.94043], [121.101242, 38718.152344], [123.116859, 29226.345703], [126.102608, 248814.875], [127.086456, 42085.195312], [128.118286, 256598.90625], [129.102127, 67393.03125], [130.086273, 175855.0625], [135.116867, 71751.421875], [136.087021, 39694.207031], [136.852173, 31709.425781], [144.113037, 1306241.625], [145.144653, 53136.0625], [149.132523, 72629.507812], [154.097336, 57979.5625], [163.148209, 66316.539062], [172.107773, 348399.21875], [177.127167, 40118.683594], [177.164993, 19179.085938], [189.134415, 398041.09375], [193.175461, 17930.326172], [195.138138, 57200.917969], [203.179993, 21397.304688], [219.174454, 16928.751953], [223.170074, 20067.078125], [270.044312, 21671.525391], [282.364288, 21049.644531], [359.295471, 25814.773438], [444.324554, 20988.966797], [444.382507, 59062.683594], [481.666595, 18356.595703], [487.388153, 40612.980469], [488.378815, 27371.431641], [503.431152, 164962.640625], [530.389832, 35804.699219], [547.421021, 6447170.0], [547.595032, 55758.898438], [548.42627, 199961.625]], "ms2_explained_intensity": 0.3674}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.353000", "EXACTMASS": "489.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO5/c1-17(4-9-26(32)33)22-7-8-23-21-6-5-18-14-19(30-16-20(31)15-25(30)27(34)35)10-12-28(18,2)24(21)11-13-29(22,23)3/h17-25,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18-,19?,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357547", "EXTRACTSCAN": "459", "SCANS": "119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "119", "FORMULA": "C29H47NO5", "INCHIAUX": "LGGJEYHHNQZXHB-GPPUACEMSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000x-1910700000-cde46253844f895d6b1d"}, "peaks": [[50.557468, 138649.984375], [54.48064, 427282.90625], [54.483452, 4321713.5], [57.75161, 125604.835938], [59.084141, 124625.40625], [60.83004, 140420.0625], [64.117027, 151414.34375], [67.054962, 245047.9375], [68.050163, 677750.5625], [79.638512, 138082.328125], [81.070518, 1796753.375], [82.12101, 145695.34375], [83.085938, 736865.375], [86.060623, 6672851.0], [91.054947, 178847.578125], [92.548264, 460672.0], [92.554863, 589785.375], [93.070389, 537751.125], [95.085991, 2878120.0], [107.085762, 1360834.75], [109.101463, 3072008.0], [112.243027, 181527.390625], [114.055206, 651000.125], [115.075523, 245180.109375], [119.085289, 243237.984375], [121.101219, 2728074.25], [122.586082, 343064.75], [123.116814, 1518083.25], [127.075668, 396676.9375], [132.065475, 45803368.0], [132.085999, 280444.84375], [133.101166, 678043.125], [135.080566, 182575.109375], [135.11676, 5306851.0], [137.132294, 773613.8125], [139.074799, 290257.84375], [141.091492, 193462.203125], [147.116379, 811633.25], [149.096161, 284504.71875], [149.132416, 4972336.0], [149.144531, 216681.296875], [150.468536, 161767.421875], [151.111786, 515741.25], [151.148209, 384420.84375], [153.09079, 594971.0], [159.116852, 362504.59375], [161.132202, 741314.375], [163.111359, 487714.78125], [163.147827, 4368999.0], [165.127655, 239798.625], [165.163116, 202695.640625], [167.10701, 920035.3125], [173.131546, 256635.40625], [175.147964, 543096.9375], [177.127487, 1475492.0], [177.163498, 1718785.125], [179.107697, 259117.578125], [181.122025, 1541830.5], [187.147964, 599909.125], [189.163712, 1166346.5], [191.142212, 381754.71875], [191.178864, 390581.0], [193.122406, 348901.65625], [195.137741, 3954073.75], [199.147446, 254394.640625], [201.163284, 278631.5625], [203.141769, 199829.765625], [203.17923, 1706853.5], [205.158737, 593722.125], [207.137634, 317145.28125], [209.152954, 1193041.625], [217.19519, 1003195.5], [219.174118, 394389.65625], [219.21106, 291598.9375], [221.153152, 285243.03125], [223.170044, 418733.625], [227.180466, 293224.625], [231.173843, 528888.6875], [231.210159, 463095.0], [235.169342, 929434.6875], [237.184418, 388445.09375], [241.195099, 227358.875], [245.190704, 266046.65625], [245.22551, 445742.5], [249.184555, 2439659.0], [259.206909, 258564.953125], [263.199646, 1738932.125], [277.216736, 705649.625], [303.233429, 320468.71875], [323.273804, 575319.75], [341.284149, 487415.46875], [359.293762, 6341523.0], [490.35202, 80008912.0], [490.498474, 437802.96875], [516.679749, 185067.25]], "ms2_explained_intensity": 0.5868}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.353000", "EXACTMASS": "489.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO5/c1-17(4-9-26(32)33)22-7-8-23-21-6-5-18-14-19(30-16-20(31)15-25(30)27(34)35)10-12-28(18,2)24(21)11-13-29(22,23)3/h17-25,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18-,19?,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357548", "EXTRACTSCAN": "460", "SCANS": "120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "120", "FORMULA": "C29H47NO5", "INCHIAUX": "LGGJEYHHNQZXHB-GPPUACEMSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-1500900000-112fa1e6b726f7368119"}, "peaks": [[54.480659, 5644.783691], [54.483471, 24584.146484], [61.805019, 2533.176514], [61.825779, 2352.822266], [74.581421, 2737.125977], [81.070503, 8300.69043], [83.085983, 6625.088379], [86.017517, 2676.132568], [86.060577, 17869.998047], [92.552834, 13545.443359], [93.57756, 2668.505371], [95.085983, 8204.014648], [95.690918, 2418.844238], [105.243584, 2860.782471], [107.085899, 8268.999023], [109.101433, 11430.107422], [114.397057, 2559.229004], [121.101334, 13944.916016], [123.116943, 5340.004395], [132.065491, 131361.234375], [132.07576, 3685.661865], [135.116791, 17798.505859], [149.132385, 21794.488281], [163.11113, 2887.110107], [163.148041, 16832.53125], [166.589722, 2482.431641], [170.520035, 3284.531982], [175.147247, 4800.527344], [177.127747, 6881.717773], [181.122269, 6423.904785], [189.163879, 3536.763428], [195.138046, 11567.585938], [203.179901, 5323.740723], [209.152481, 4032.967773], [217.19426, 4059.587891], [219.494293, 3105.614014], [223.168152, 3264.130615], [235.168854, 4695.149414], [249.184784, 10159.996094], [347.096283, 3584.941406], [359.294891, 21218.644531], [490.352051, 468086.9375]], "ms2_explained_intensity": 0.3978}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "512.334000", "EXACTMASS": "489.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO5/c1-17(4-9-26(32)33)22-7-8-23-21-6-5-18-14-19(30-16-20(31)15-25(30)27(34)35)10-12-28(18,2)24(21)11-13-29(22,23)3/h17-25,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18-,19?,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357549", "EXTRACTSCAN": "461", "SCANS": "121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "121", "FORMULA": "C29H47NO5", "INCHIAUX": "LGGJEYHHNQZXHB-GPPUACEMSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-03di-0100090000-a1868246fa930dddf207"}, "peaks": [[56.922691, 22632.708984], [56.925812, 249031.9375], [56.930031, 16970.318359], [60.524609, 4968.104492], [81.070602, 6629.439941], [83.424316, 5178.03125], [92.547401, 6942.489258], [92.552773, 25761.787109], [95.08596, 5869.032715], [107.085327, 8078.162598], [108.180382, 4877.475586], [109.101646, 10134.634766], [115.075813, 6048.338867], [121.101273, 11777.868164], [123.116249, 6420.160156], [128.081009, 15770.557617], [135.116455, 20971.023438], [137.049683, 8424.117188], [137.059616, 140634.09375], [149.132324, 19166.955078], [154.047333, 247983.234375], [154.085999, 54507.097656], [163.147186, 19730.515625], [167.045975, 5873.734863], [177.126923, 8812.935547], [177.163971, 5208.34082], [195.137054, 14720.933594], [231.985458, 6822.23291], [249.186157, 6407.136719], [252.483597, 7001.230957], [253.709213, 5772.516113], [332.782135, 5357.747559], [359.293793, 14415.65332], [444.344421, 21246.181641], [448.318176, 19929.833984], [512.332214, 4198664.0], [512.49231, 33322.679688], [513.337891, 15701.462891]], "ms2_explained_intensity": 0.1238}, {"metadata": {"COMPOUND_NAME": "L-DOPA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.363000", "EXACTMASS": "555.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO6/c1-19(4-11-30(37)38)24-8-9-25-23-7-6-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)34-27(31(39)40)16-20-5-10-28(35)29(36)17-20/h5,10,17,19,21-27,34-36H,4,6-9,11-16,18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21-,22?,23+,24-,25+,26+,27?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357550", "EXTRACTSCAN": "462", "SCANS": "122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "122", "FORMULA": "C33H49NO6", "INCHIAUX": "QXVSHNTUBNPXND-OZUBSRQJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0a4j-1910040000-21020d6af95709227d24"}, "peaks": [[53.25787, 14557.183594], [59.752892, 13182.698242], [61.818001, 231104.28125], [67.054916, 40626.179688], [67.588219, 15989.944336], [75.751358, 14898.161133], [79.054672, 17346.291016], [79.516129, 15026.553711], [81.070488, 214332.09375], [83.085991, 69747.648438], [91.194313, 15292.617188], [92.550201, 75932.679688], [93.070427, 65985.851562], [95.086014, 288627.375], [97.101181, 18840.333984], [106.829697, 18794.634766], [107.085922, 130382.71875], [109.10144, 273631.28125], [119.085571, 34199.035156], [121.101303, 323745.8125], [123.116676, 141896.828125], [133.100876, 85540.132812], [135.043762, 175204.765625], [135.080063, 21016.822266], [135.116806, 456768.53125], [135.125381, 10327.416992], [137.132553, 41090.175781], [139.038803, 235586.4375], [145.101364, 36097.878906], [147.116714, 80818.59375], [149.09613, 40710.519531], [149.132385, 494353.21875], [151.111908, 38928.871094], [152.06044, 11026.027344], [152.07048, 1084251.125], [153.091064, 63856.648438], [159.116714, 35792.273438], [161.13237, 53152.628906], [163.039062, 81334.710938], [163.111603, 66366.28125], [163.147949, 401652.8125], [167.106491, 63420.222656], [173.131866, 31936.363281], [175.148148, 54268.632812], [177.127014, 150050.15625], [177.163406, 146419.203125], [179.108185, 17868.183594], [181.035934, 19477.064453], [181.049301, 1209119.625], [181.122025, 154092.921875], [187.147919, 41780.664062], [189.163544, 112384.523438], [191.142975, 49475.332031], [191.178741, 25457.009766], [193.122833, 27363.90625], [195.137802, 285076.0], [198.061646, 36961.65625], [198.075943, 2001059.375], [199.079224, 21975.546875], [199.148697, 19313.335938], [201.162994, 23166.533203], [203.179398, 127634.390625], [205.158707, 46362.28125], [205.195282, 23671.421875], [209.153305, 93283.4375], [213.164932, 24483.023438], [217.194351, 117957.53125], [219.174896, 20503.658203], [221.153259, 29594.617188], [223.169052, 32789.484375], [227.179382, 23318.888672], [227.305008, 17548.029297], [231.174484, 43795.695312], [231.210419, 20011.603516], [235.169998, 69186.453125], [241.195465, 24245.732422], [249.184402, 179115.34375], [259.243622, 21157.697266], [263.199799, 112478.601562], [277.215881, 63806.820312], [299.275543, 22726.609375], [323.273987, 54834.878906], [341.284271, 49067.292969], [359.293915, 448598.5625], [446.66095, 20129.912109], [471.951019, 19648.382812], [556.362488, 4363349.0], [557.364868, 87053.070312]], "ms2_explained_intensity": 0.6886}, {"metadata": {"COMPOUND_NAME": "L-DOPA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.363000", "EXACTMASS": "555.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO6/c1-19(4-11-30(37)38)24-8-9-25-23-7-6-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)34-27(31(39)40)16-20-5-10-28(35)29(36)17-20/h5,10,17,19,21-27,34-36H,4,6-9,11-16,18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21-,22?,23+,24-,25+,26+,27?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357551", "EXTRACTSCAN": "463", "SCANS": "123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "123", "FORMULA": "C33H49NO6", "INCHIAUX": "QXVSHNTUBNPXND-OZUBSRQJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0a4i-1910050000-b012ae18caf8ba99036e"}, "peaks": [[53.61842, 2427.865723], [57.074989, 2392.1604], [61.81802, 16444.900391], [65.952461, 3273.475098], [67.054901, 4952.375977], [79.615448, 2769.434326], [81.070549, 15678.421875], [83.085838, 5698.686035], [92.551033, 15148.415039], [93.070396, 4323.569824], [95.086021, 23940.117188], [107.085854, 10123.449219], [109.101418, 21328.625], [112.517464, 2605.825684], [121.101334, 22876.980469], [123.079536, 3056.099609], [123.117081, 11489.164062], [133.101212, 6831.863281], [135.043976, 6660.71875], [135.11673, 28795.791016], [139.038651, 11351.21875], [145.102142, 3136.900635], [147.116394, 7193.820801], [149.132431, 42379.332031], [152.070587, 49992.480469], [153.091339, 4346.79541], [163.038803, 4083.383789], [163.111404, 4337.363281], [163.14769, 23726.027344], [165.126907, 3289.463623], [167.106003, 5121.73291], [171.936264, 2842.955566], [177.127258, 11192.921875], [177.163803, 12242.171875], [181.049133, 61318.609375], [181.064316, 3678.589844], [181.122101, 7720.938477], [184.447952, 2968.571533], [187.148254, 6890.48584], [188.829361, 3445.430176], [189.163757, 9431.530273], [191.143219, 3683.364502], [195.137543, 19090.078125], [198.056839, 3447.283203], [198.060638, 1978.009521], [198.075958, 127917.3125], [198.094574, 5229.931152], [200.182526, 2887.795654], [203.179581, 8394.261719], [205.158691, 4003.64502], [209.153625, 9285.255859], [211.043533, 2810.574707], [217.194534, 3779.416992], [227.908463, 3235.843994], [229.064606, 2881.780029], [237.185745, 3519.171143], [245.224396, 5410.898438], [249.185211, 10808.96875], [258.118011, 2947.408447], [263.200958, 7406.552734], [301.30188, 3140.008301], [303.232849, 3682.231934], [341.283569, 4694.196777], [359.293915, 36067.800781], [368.143768, 3168.667236], [556.36261, 319003.46875], [571.734253, 3877.431885]], "ms2_explained_intensity": 0.6329}, {"metadata": {"COMPOUND_NAME": "Leucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.388000", "EXACTMASS": "489.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H51NO4/c1-18(2)16-26(28(34)35)31-21-12-14-29(4)20(17-21)7-8-22-24-10-9-23(19(3)6-11-27(32)33)30(24,5)15-13-25(22)29/h18-26,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357552", "EXTRACTSCAN": "464", "SCANS": "124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "124", "FORMULA": "C30H51NO4", "INCHIAUX": "ADZIDOGZIZJSTJ-VGKSBABWSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-2921700000-1fcee445586eaf658778"}, "peaks": [[50.392262, 2888.04541], [50.502949, 2606.401611], [52.782879, 3122.189697], [54.4846, 8098.54834], [54.487499, 57970.332031], [54.634178, 2604.557129], [55.055031, 2787.840332], [61.125992, 2693.161377], [61.5354, 2286.281006], [64.397713, 2892.313232], [67.05484, 6728.210938], [69.070381, 3775.213135], [73.548439, 2599.139893], [79.054588, 3319.887207], [81.070503, 43411.226562], [83.085999, 21930.945312], [85.224716, 2745.27002], [86.09697, 130495.820312], [92.549332, 10632.294922], [92.555649, 7299.866699], [93.070213, 12297.573242], [95.079857, 3253.659912], [95.085938, 76211.351562], [97.101913, 5249.933594], [100.451927, 2938.272217], [101.060318, 6815.24707], [101.737907, 2813.190674], [105.070137, 4798.265137], [107.08593, 28842.548828], [109.094353, 5711.963379], [109.10144, 69506.273438], [111.080841, 3574.386719], [115.076317, 4156.781738], [115.435471, 2650.361572], [119.085823, 6079.604492], [121.092506, 2743.137695], [121.09494, 1655.987061], [121.101189, 65825.875], [121.109283, 4314.083984], [123.080582, 4218.128906], [123.116898, 28529.470703], [127.075203, 5380.708984], [132.066254, 3041.210205], [132.101837, 288230.25], [133.100967, 18399.126953], [135.080826, 4022.668701], [135.116699, 124752.6875], [137.09584, 7929.848633], [137.132812, 11125.556641], [139.075577, 3253.39917], [141.09082, 4535.921387], [145.101227, 6863.531738], [147.116776, 19623.613281], [149.095795, 4852.499512], [149.132385, 106359.523438], [150.605438, 3991.836182], [151.111588, 13826.667969], [151.14827, 4023.577881], [153.091034, 13429.849609], [159.11644, 10482.149414], [161.132523, 17978.230469], [163.111649, 10416.693359], [163.147827, 94684.59375], [165.126984, 6539.231934], [167.106796, 18136.996094], [173.132599, 7740.669434], [174.000046, 2983.327393], [175.147934, 16466.357422], [177.127258, 29686.841797], [177.163528, 34048.300781], [179.107132, 4406.211426], [181.121994, 38234.34375], [187.14917, 14300.079102], [189.163635, 31516.074219], [189.179474, 4394.671387], [191.143143, 9259.023438], [191.179871, 8865.920898], [193.122345, 5208.73877], [195.137772, 78822.460938], [201.163116, 5961.717773], [203.142532, 4159.194336], [203.179016, 31913.652344], [205.158447, 11303.142578], [207.138245, 5909.977539], [209.153183, 28516.921875], [213.163803, 8349.668945], [215.180023, 4086.246582], [217.194534, 20905.207031], [221.153351, 9333.310547], [223.169464, 8932.938477], [227.179382, 6110.342285], [229.196625, 3805.387451], [231.174576, 8305.166992], [231.210648, 7553.598145], [235.169083, 17140.779297], [237.183441, 5021.69043], [241.195312, 5223.953125], [245.188553, 6975.812012], [245.226761, 10286.28418], [249.184402, 44698.613281], [259.2052, 7339.892578], [263.200531, 34822.074219], [275.1987, 4073.346436], [277.216064, 13387.757812], [289.214478, 3126.336426], [293.206055, 3388.190918], [303.232666, 4516.604004], [323.272797, 12374.924805], [341.284424, 10534.174805], [341.328247, 3786.339111], [359.293762, 122642.359375], [403.443176, 3417.947021], [426.869812, 3077.208984], [444.381195, 9127.969727], [445.830597, 3339.633057], [452.967896, 3759.38916], [458.50061, 3927.908447], [490.388458, 1096317.0], [490.536285, 9257.219727], [491.390991, 4093.526367]], "ms2_explained_intensity": 0.6195}, {"metadata": {"COMPOUND_NAME": "Leucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.388000", "EXACTMASS": "489.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H51NO4/c1-18(2)16-26(28(34)35)31-21-12-14-29(4)20(17-21)7-8-22-24-10-9-23(19(3)6-11-27(32)33)30(24,5)15-13-25(22)29/h18-26,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357553", "EXTRACTSCAN": "465", "SCANS": "125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "125", "FORMULA": "C30H51NO4", "INCHIAUX": "ADZIDOGZIZJSTJ-VGKSBABWSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-3911600000-6170c3a78faa5d2ed406"}, "peaks": [[54.377708, 2297.482422], [54.487492, 25697.744141], [57.83543, 2361.289062], [63.172951, 2435.581787], [67.054893, 4806.441406], [80.931023, 2685.685547], [81.070572, 19608.876953], [83.086082, 8327.192383], [86.097023, 95288.078125], [92.547577, 4341.333008], [92.55365, 15454.478516], [93.070427, 9907.606445], [95.08606, 29230.996094], [97.996033, 2815.433594], [101.060204, 3816.010986], [107.086182, 15873.28418], [109.101463, 32521.060547], [119.085762, 4161.341797], [121.101196, 32160.289062], [123.1166, 14535.560547], [127.075333, 4261.751465], [132.101868, 183771.828125], [132.116638, 3465.126709], [133.101303, 8995.424805], [135.116745, 58865.542969], [137.096603, 3096.610352], [137.132645, 4757.786133], [141.091034, 3571.427002], [145.101181, 4467.240723], [147.116928, 8751.272461], [149.096359, 3815.084229], [149.132263, 48151.246094], [149.143127, 4783.708496], [151.11171, 6172.143066], [153.091187, 4350.105957], [159.116745, 3252.673584], [161.132629, 6670.776367], [163.11174, 6799.184082], [163.147888, 45253.429688], [167.106796, 7509.264648], [173.131912, 3402.544189], [175.148102, 5882.95459], [177.127975, 14390.873047], [177.163513, 17714.527344], [181.122879, 13401.142578], [187.147873, 6048.453125], [189.163879, 12712.125977], [191.143143, 7088.263672], [193.122406, 4964.083008], [195.137985, 36025.449219], [201.163788, 3792.429688], [203.179825, 12507.729492], [205.158478, 5413.001465], [209.153412, 11263.209961], [217.195862, 8464.226562], [219.173599, 5296.496582], [219.210693, 4475.779785], [221.153381, 4282.15918], [223.168289, 4860.558105], [235.169678, 10389.105469], [235.706314, 3026.175537], [237.184753, 2987.206299], [238.123886, 3773.977539], [245.227554, 3789.794922], [248.671021, 2954.645752], [249.184464, 23378.085938], [263.200836, 18540.697266], [277.215881, 5941.798828], [303.232086, 5421.67627], [323.274048, 5325.40625], [341.285767, 5140.952637], [359.293579, 59904.785156], [490.389038, 472307.59375]], "ms2_explained_intensity": 0.6495}, {"metadata": {"COMPOUND_NAME": "Leucine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "512.373000", "EXACTMASS": "489.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H51NO4/c1-18(2)16-26(28(34)35)31-21-12-14-29(4)20(17-21)7-8-22-24-10-9-23(19(3)6-11-27(32)33)30(24,5)15-13-25(22)29/h18-26,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357554", "EXTRACTSCAN": "466", "SCANS": "126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "126", "INCHIAUX": "ADZIDOGZIZJSTJ-VGKSBABWSA-N", "FORMULA": "C30H51NO4", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-1600090000-02c9753f3773114d92ce"}, "peaks": [[52.30912, 2231.62915], [56.92712, 10457.50293], [56.930222, 86038.671875], [57.11335, 2635.610596], [67.054993, 5513.972656], [70.70816, 2904.877686], [79.054749, 3159.448242], [81.070427, 33185.035156], [83.086052, 16677.253906], [83.519623, 3075.812256], [91.05455, 5098.553223], [92.553047, 21204.109375], [93.07029, 12429.0], [95.085999, 41099.554688], [97.101318, 3950.38623], [100.311157, 3340.14209], [101.059952, 3405.571045], [107.085732, 20660.691406], [109.101517, 49498.570312], [115.075783, 4433.695801], [119.049217, 6332.79541], [119.085892, 7135.163086], [121.101257, 47763.621094], [123.091438, 10645.013672], [123.11689, 14125.022461], [127.075729, 3855.061768], [128.091629, 6821.311523], [131.085312, 3333.331299], [133.101105, 9916.634766], [135.107407, 5923.616211], [135.116837, 64910.621094], [137.059631, 394130.03125], [137.13237, 7517.209961], [145.034592, 2844.250732], [147.116943, 10970.783203], [149.132339, 67733.921875], [152.071182, 4098.754883], [153.091354, 5266.143066], [154.086136, 158473.5625], [159.11647, 5826.849121], [161.132294, 13091.43457], [163.111359, 8645.898438], [163.147888, 61695.746094], [165.127472, 5643.942383], [167.106125, 10710.308594], [175.148163, 8419.046875], [177.12735, 28365.572266], [177.163116, 18398.681641], [181.121719, 20776.851562], [187.148315, 9537.956055], [189.163406, 19180.515625], [191.142517, 4597.128418], [191.179001, 3631.469482], [191.239944, 3356.286865], [193.122238, 3158.643311], [195.137741, 47949.710938], [201.16394, 4801.089355], [203.180023, 20190.808594], [205.160278, 6638.192383], [207.138519, 5856.427734], [209.153458, 12435.31543], [217.158661, 5686.493164], [217.195206, 10121.731445], [219.175018, 3794.545166], [219.209061, 3536.423828], [221.15274, 4508.132812], [223.168869, 3946.311523], [231.174072, 5928.314453], [231.210251, 5381.322266], [235.169312, 11493.841797], [241.195145, 3613.22876], [245.227966, 4747.672363], [249.183899, 20334.083984], [259.207581, 3177.043701], [263.200378, 16300.044922], [277.215668, 8417.366211], [303.231934, 4306.752441], [317.244873, 3619.713623], [323.274811, 4798.253418], [335.768097, 2977.961914], [359.294128, 53328.601562], [376.321777, 10041.701172], [397.685059, 3085.745361], [421.024261, 3289.05127], [421.697876, 3326.17334], [454.039856, 3626.062988], [512.03418, 3611.799072], [512.124451, 4791.72168], [512.213074, 12312.015625], [512.372986, 1612705.0], [512.528442, 8988.467773], [513.376282, 12771.947266], [518.913757, 3787.17627]], "ms2_explained_intensity": 0.4516}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.324000", "EXACTMASS": "497.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO5S/c1-18(5-10-25(29)30)22-8-9-23-21-7-6-19-17-20(28(4)15-16-34(31,32)33)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,29,30)(H,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357555", "EXTRACTSCAN": "467", "SCANS": "127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "127", "FORMULA": "C27H47NO5S", "INCHIAUX": "QSCXBGPCXXQTLP-QSHXWOMUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-01qd-1500900000-f453e58a53695ee76c74"}, "peaks": [[51.364601, 2540.821533], [51.366791, 8556.561523], [53.368092, 11736.383789], [55.36911, 5648.06543], [62.324001, 2447.160889], [65.624107, 2780.295166], [72.652687, 2511.408691], [79.920067, 2556.65918], [81.07029, 7137.94043], [83.086037, 4926.650879], [84.294434, 2464.336426], [92.547836, 4329.428223], [92.554123, 12677.352539], [95.085907, 6772.858887], [101.458191, 2488.979736], [107.085602, 3279.967285], [109.101479, 7761.327637], [121.101028, 8685.554688], [123.11689, 3190.522949], [135.116745, 14677.577148], [137.131882, 4027.005371], [138.037964, 9077.166992], [140.026443, 6403.02832], [140.037476, 178678.421875], [144.274948, 3143.524414], [149.132523, 13425.922852], [161.132416, 6102.94873], [163.148285, 11780.1875], [175.148239, 3358.402832], [177.126968, 4215.848145], [177.161331, 3463.733887], [180.924194, 3082.274902], [187.148331, 5391.067871], [189.164017, 3303.849854], [195.137833, 6352.044922], [203.180069, 5467.211426], [213.163162, 5328.010254], [215.179352, 4575.031738], [219.183701, 2733.277588], [227.179138, 3243.746582], [249.18663, 2984.665283], [261.602936, 2800.979492], [314.070435, 2633.677734], [323.272675, 20237.962891], [359.294189, 7087.943848], [394.240723, 11529.415039], [396.259155, 6456.85498], [406.697418, 3141.542969], [462.235962, 6195.999023], [462.302917, 150513.296875], [480.312897, 215421.46875], [490.01535, 3230.954102], [498.325195, 157990.734375], [498.397125, 6827.441895]], "ms2_explained_intensity": 0.5696}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.324000", "EXACTMASS": "497.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO5S/c1-18(5-10-25(29)30)22-8-9-23-21-7-6-19-17-20(28(4)15-16-34(31,32)33)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,29,30)(H,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357556", "EXTRACTSCAN": "468", "SCANS": "128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "128", "FORMULA": "C27H47NO5S", "INCHIAUX": "QSCXBGPCXXQTLP-QSHXWOMUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000y-1900700000-ed9f67b49e801c9584cd"}, "peaks": [[51.45509, 2167.871582], [53.368092, 22144.632812], [54.360001, 2126.509521], [55.369221, 26327.119141], [58.065861, 2655.603516], [64.362892, 2650.951904], [65.354469, 2663.914307], [81.07058, 16203.164062], [83.086143, 6422.876953], [92.203583, 2642.339355], [92.547958, 5913.270996], [92.554314, 12188.119141], [93.07061, 4916.821777], [95.086121, 32486.363281], [107.085876, 15088.306641], [109.101509, 27232.625], [117.056953, 2780.88501], [119.085548, 3384.006104], [121.101196, 30944.404297], [123.116852, 14559.837891], [133.100937, 7334.606934], [135.116837, 43878.046875], [137.132477, 3704.831055], [140.015121, 4413.287598], [140.037476, 830393.6875], [147.116821, 7863.789062], [149.132294, 49729.128906], [151.111984, 4885.640137], [161.131912, 4081.78418], [163.148026, 40047.523438], [165.126617, 3013.163086], [167.106552, 6637.413574], [171.576477, 3078.564209], [175.147415, 5779.78125], [177.127258, 12096.174805], [177.163498, 12293.34082], [181.122635, 9435.763672], [187.147568, 6937.04541], [189.163666, 12541.302734], [191.143265, 3945.979004], [195.138031, 22495.332031], [201.164124, 3599.95166], [203.179398, 9298.717773], [205.159012, 3834.76416], [209.153427, 9483.424805], [217.195297, 8881.681641], [219.174286, 6387.927734], [231.210709, 3628.410645], [235.169983, 4940.77832], [249.184509, 16971.689453], [263.201721, 10217.586914], [277.215393, 4350.375488], [323.272583, 6978.187988], [341.283356, 4716.858887], [359.293488, 36823.96875], [462.302765, 8135.52832], [480.313721, 425549.5625], [481.31604, 3909.537842], [498.324188, 507129.5625], [499.328461, 4195.301758]], "ms2_explained_intensity": 0.4063}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "520.306000", "EXACTMASS": "497.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO5S/c1-18(5-10-25(29)30)22-8-9-23-21-7-6-19-17-20(28(4)15-16-34(31,32)33)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,29,30)(H,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357557", "EXTRACTSCAN": "469", "SCANS": "129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "129", "FORMULA": "C27H47NO5S", "INCHIAUX": "QSCXBGPCXXQTLP-QSHXWOMUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0229-2900080000-33b4f55fc6729b5729d2"}, "peaks": [[54.066109, 2878.908203], [54.87038, 3119.621094], [57.81155, 5862.07373], [59.872822, 2434.091309], [83.189636, 2731.396729], [92.550667, 12979.056641], [93.209084, 3026.976074], [115.86467, 2728.236816], [119.991081, 2353.032715], [125.389877, 2571.435791], [135.28772, 2494.442627], [162.008881, 2235.095459], [162.019302, 119471.109375], [162.033051, 5406.645996], [167.141022, 2991.978271], [332.892273, 3252.02002], [520.306152, 137670.5]], "ms2_explained_intensity": 0.412}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "515.351000", "EXACTMASS": "497.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO5S/c1-18(5-10-25(29)30)22-8-9-23-21-7-6-19-17-20(28(4)15-16-34(31,32)33)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,29,30)(H,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357558", "EXTRACTSCAN": "470", "SCANS": "130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "130", "FORMULA": "C27H47NO5S", "INCHIAUX": "QSCXBGPCXXQTLP-QSHXWOMUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-01qd-1200900000-8e860db86354e75caec3"}, "peaks": [[51.366741, 5733.127441], [53.365742, 2354.298584], [53.36808, 8184.99707], [55.295879, 2240.690674], [55.369141, 5896.507812], [63.77713, 2573.114014], [72.723373, 2286.44458], [87.756363, 2384.966797], [92.552711, 13819.554688], [94.982498, 2637.556396], [109.101624, 2920.937012], [128.345673, 3420.796875], [135.116608, 4311.033203], [140.037445, 84745.265625], [144.081177, 3278.483398], [149.132187, 6613.693359], [213.165054, 2747.148682], [268.796875, 3435.337891], [323.272766, 8078.32959], [396.25647, 6462.620117], [462.30307, 94653.640625], [480.31369, 150123.9375], [498.323822, 134167.46875], [498.39859, 5475.20166]], "ms2_explained_intensity": 0.8965}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.363000", "EXACTMASS": "519.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H49NO6/c1-17(6-11-26(33)34)23-9-10-24-22-8-7-20-16-21(31-27(28(35)36)18(2)37-19(3)32)12-14-29(20,4)25(22)13-15-30(23,24)5/h17-18,20-25,27,31H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18-,20-,21?,22+,23-,24+,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357559", "EXTRACTSCAN": "471", "SCANS": "131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "131", "FORMULA": "C30H49NO6", "INCHIAUX": "DQZNDNIXLDKQPK-QVNKSRNFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-1911050000-5d6b61649cb4390b4214"}, "peaks": [[56.050159, 8398.155273], [57.814831, 5121.880859], [57.817959, 46210.164062], [67.055, 7745.593262], [69.070618, 3802.641113], [81.070488, 51531.84375], [81.126953, 2928.706787], [83.086014, 17437.169922], [92.55368, 13591.826172], [92.805931, 2736.961426], [93.070412, 15762.584961], [95.085968, 68599.265625], [97.101273, 4107.397949], [97.92086, 3556.292236], [99.04438, 3245.859375], [101.059914, 5671.029785], [102.048424, 6436.355957], [102.05529, 150191.796875], [102.060432, 1823.626343], [105.070442, 5476.70459], [105.107018, 2824.958496], [105.170532, 3066.355225], [107.085922, 31046.197266], [109.094414, 5598.443359], [109.101433, 74023.273438], [116.070847, 5133.804199], [119.085258, 5176.456543], [120.065666, 24858.847656], [121.10128, 61538.613281], [123.080254, 3462.854736], [123.11705, 31219.335938], [127.075256, 4832.113281], [131.085602, 3820.140625], [133.100998, 20868.111328], [135.080841, 3970.814453], [135.116714, 117136.929688], [137.095688, 5934.611816], [137.132172, 8079.570801], [141.091141, 3712.575439], [144.065414, 61014.113281], [145.101242, 7763.77002], [147.116638, 19755.371094], [149.096451, 5159.749023], [149.132385, 136397.859375], [151.111603, 14362.658203], [151.148193, 10764.78418], [153.090576, 12193.657227], [159.116974, 10050.884766], [161.132095, 16516.90625], [162.062057, 6792.947754], [162.075836, 190516.46875], [162.090225, 4662.156738], [163.111786, 11842.717773], [163.147842, 90490.015625], [165.127213, 4231.956543], [167.106064, 16714.228516], [169.120941, 3849.682129], [173.132782, 9311.088867], [175.111862, 4029.163818], [175.147873, 18723.068359], [177.127289, 33981.957031], [177.16362, 37764.464844], [179.106674, 4013.11377], [181.122055, 37652.929688], [185.133011, 5256.229492], [187.148148, 12851.413086], [189.126465, 4677.195801], [189.163467, 29717.59375], [191.1427, 12749.047852], [191.179474, 6526.506348], [193.122528, 5834.108398], [195.137848, 60464.777344], [201.163528, 7226.068359], [203.179077, 35840.167969], [205.157852, 11433.791016], [207.138306, 5399.155762], [209.153137, 20889.423828], [213.163956, 6636.132812], [217.159195, 6986.754395], [217.194519, 23804.066406], [219.174286, 7136.528809], [219.210434, 5899.719238], [221.154449, 4797.599609], [223.169434, 11992.370117], [227.178772, 4480.432617], [231.173889, 8622.737305], [231.211426, 8254.40918], [235.168549, 22697.025391], [237.184128, 4561.191895], [241.194717, 8721.44043], [245.188416, 7619.071777], [245.22612, 8663.5], [249.184601, 43855.222656], [259.205231, 6026.608887], [263.199799, 33018.542969], [277.216614, 15883.546875], [303.231873, 9988.954102], [317.24469, 3845.256104], [323.273346, 16592.623047], [341.283173, 11759.905273], [359.293701, 130375.335938], [436.344482, 3404.161377], [460.341614, 55399.636719], [520.362427, 846334.125], [521.366333, 5701.350586], [536.455139, 3231.071777]], "ms2_explained_intensity": 0.6906}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.362000", "EXACTMASS": "519.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H49NO6/c1-17(6-11-26(33)34)23-9-10-24-22-8-7-20-16-21(31-27(28(35)36)18(2)37-19(3)32)12-14-29(20,4)25(22)13-15-30(23,24)5/h17-18,20-25,27,31H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18-,20-,21?,22+,23-,24+,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357560", "EXTRACTSCAN": "472", "SCANS": "132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "132", "FORMULA": "C30H49NO6", "INCHIAUX": "DQZNDNIXLDKQPK-QVNKSRNFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-1910040000-30afb3e774c294008613"}, "peaks": [[51.014359, 1950.630127], [55.055038, 2581.885498], [55.54446, 2190.114014], [56.050308, 2949.731445], [57.817989, 14374.489258], [58.544701, 2219.486572], [61.916729, 3483.445557], [67.055092, 3312.645752], [77.278641, 2432.282959], [77.356667, 2566.749023], [81.070389, 17496.853516], [83.086052, 3957.20874], [84.978271, 3041.994385], [92.548729, 6769.387207], [92.554832, 5397.509766], [93.070129, 4982.266113], [95.08606, 26591.839844], [102.055344, 84991.507812], [107.085693, 14545.920898], [109.101669, 26784.996094], [116.070663, 3317.112793], [120.06546, 14237.236328], [121.101303, 22540.355469], [123.117073, 12751.40625], [133.101349, 8052.760742], [135.116669, 50270.933594], [144.065414, 35464.199219], [145.10112, 2846.802734], [147.116714, 5353.208008], [149.132385, 53855.507812], [151.111588, 3998.731689], [151.147552, 4172.608398], [153.091232, 4823.905762], [159.11644, 3404.795166], [161.132721, 5991.639648], [162.075882, 96518.523438], [163.111832, 6984.440918], [163.147659, 33431.539062], [165.126846, 3025.430176], [167.106827, 6405.239258], [173.154114, 2956.290039], [175.148575, 5140.480957], [177.12706, 11874.013672], [177.164032, 10808.709961], [181.122345, 13891.733398], [189.163101, 15916.43457], [191.143066, 4672.958984], [195.137756, 28082.460938], [201.163666, 3534.981201], [203.179321, 10464.791016], [207.137955, 3914.54541], [209.15361, 10522.055664], [217.195587, 9170.240234], [219.174881, 4653.902344], [227.179062, 3357.063965], [231.20871, 4709.202637], [235.16951, 6711.48291], [245.226929, 4375.94873], [249.185272, 22568.228516], [263.200775, 15340.661133], [299.337524, 3033.300537], [323.271637, 7076.004883], [341.283966, 4317.354004], [359.293732, 51005.207031], [385.653168, 2949.591309], [422.382324, 3709.315918], [460.344788, 5420.992188], [520.362732, 303716.34375]], "ms2_explained_intensity": 0.6934}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "542.344000", "EXACTMASS": "519.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H49NO6/c1-17(6-11-26(33)34)23-9-10-24-22-8-7-20-16-21(31-27(28(35)36)18(2)37-19(3)32)12-14-29(20,4)25(22)13-15-30(23,24)5/h17-18,20-25,27,31H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18-,20-,21?,22+,23-,24+,25+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357561", "EXTRACTSCAN": "473", "SCANS": "133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "133", "FORMULA": "C30H49NO6", "INCHIAUX": "DQZNDNIXLDKQPK-QVNKSRNFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-1000490000-d710c76e5f20e28f33ee"}, "peaks": [[58.259041, 6545.251953], [65.486504, 1995.678833], [65.85495, 2512.719727], [80.805023, 3105.536621], [92.55014, 11793.494141], [114.293388, 3160.415527], [136.888504, 3010.090576], [141.215454, 2648.094238], [166.04744, 7684.888672], [359.297424, 3286.365479], [401.647217, 3426.812744], [438.332123, 11156.987305], [480.343994, 57644.324219], [482.324127, 13382.283203], [524.334045, 156849.90625], [542.344299, 28607.951172]], "ms2_explained_intensity": 0.7891}, {"metadata": {"COMPOUND_NAME": "O-succinyl homoserine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.368000", "EXACTMASS": "577.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H51NO8/c1-19(4-9-27(34)35)23-7-8-24-22-6-5-20-18-21(12-15-31(20,2)25(22)13-16-32(23,24)3)33-26(30(39)40)14-17-41-29(38)11-10-28(36)37/h19-26,33H,4-18H2,1-3H3,(H,34,35)(H,36,37)(H,39,40)/t19-,20-,21?,22+,23-,24+,25+,26+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357562", "EXTRACTSCAN": "474", "SCANS": "134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "134", "FORMULA": "C32H51NO8", "INCHIAUX": "LHKPHZKLDNJZFI-GPEQUDIHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-004i-1620090000-8175d7fd2a76c3899988"}, "peaks": [[52.173019, 2667.823486], [56.204689, 2528.961914], [64.263077, 20883.910156], [64.946671, 2845.319336], [74.060501, 3221.395264], [79.521912, 2705.093506], [81.07048, 9670.420898], [83.086098, 3540.89917], [85.622948, 2785.687012], [92.55407, 11877.855469], [95.085983, 15841.424805], [102.05529, 34606.480469], [107.085861, 6664.414551], [109.101433, 17528.722656], [119.085747, 4184.114746], [120.066109, 17703.595703], [121.101349, 13670.323242], [121.985138, 3218.519531], [123.117073, 9179.588867], [133.101227, 6652.654785], [134.448441, 2785.115479], [135.116959, 33062.515625], [137.132309, 3960.348877], [147.118881, 2777.257568], [149.132339, 27350.933594], [151.111938, 3528.14502], [153.091125, 3376.131836], [155.447708, 3838.075928], [161.131699, 3520.342529], [163.147934, 24517.546875], [167.106461, 5214.11377], [168.181152, 3102.650146], [170.831284, 4010.773682], [175.148941, 3529.818115], [177.12764, 8745.094727], [177.163681, 8096.050293], [181.122772, 11051.729492], [184.600449, 3375.043945], [187.148758, 4326.848633], [189.164734, 7428.140625], [195.137665, 17288.480469], [202.07132, 3604.241699], [203.179138, 8363.046875], [205.159454, 4333.881836], [209.153748, 7023.349609], [217.195297, 5861.025879], [220.081131, 77776.039062], [223.169235, 3502.377197], [249.185593, 8251.563477], [263.200378, 8695.046875], [303.231506, 4585.648438], [359.294067, 27157.630859], [414.330536, 3426.203125], [450.313904, 3975.533936], [460.34256, 5311.855957], [578.368286, 393425.6875], [579.368103, 3880.299316]], "ms2_explained_intensity": 0.5101}, {"metadata": {"COMPOUND_NAME": "O-succinyl homoserine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.369000", "EXACTMASS": "577.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H51NO8/c1-19(4-9-27(34)35)23-7-8-24-22-6-5-20-18-21(12-15-31(20,2)25(22)13-16-32(23,24)3)33-26(30(39)40)14-17-41-29(38)11-10-28(36)37/h19-26,33H,4-18H2,1-3H3,(H,34,35)(H,36,37)(H,39,40)/t19-,20-,21?,22+,23-,24+,25+,26+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357563", "EXTRACTSCAN": "475", "SCANS": "135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "135", "FORMULA": "C32H51NO8", "INCHIAUX": "LHKPHZKLDNJZFI-GPEQUDIHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-004i-2420090000-427a0af5f5ddbaf75bb6"}, "peaks": [[51.252201, 2191.924072], [60.177551, 2420.973389], [64.26017, 7441.382812], [64.262978, 5681.54248], [76.536789, 2689.467529], [81.070587, 4494.330078], [83.086327, 2720.328369], [92.547813, 5719.26709], [92.554031, 18844.191406], [95.085907, 7555.416504], [99.044434, 2741.488525], [101.936836, 2507.912109], [102.055313, 14661.740234], [109.101593, 7117.845215], [120.065788, 11547.378906], [121.101143, 10285.414062], [123.116638, 3883.471191], [133.100739, 4095.320557], [135.116791, 11214.102539], [146.254288, 2874.558594], [149.132248, 9139.448242], [163.147995, 11439.50293], [167.106491, 4970.094238], [177.163528, 6241.001465], [195.137772, 9168.369141], [203.178711, 3550.319824], [208.210892, 3227.548584], [220.057938, 13072.347656], [220.081528, 43742.148438], [298.636017, 3056.436768], [356.023102, 3347.169922], [359.29425, 14910.239258], [506.702362, 3239.79248], [578.352234, 223310.15625], [605.285217, 3351.165283]], "ms2_explained_intensity": 0.4109}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.383000", "EXACTMASS": "479.376", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO2/c1-22(9-14-30(34)35)27-12-13-28-26-11-10-24-21-25(33-20-17-23-7-5-4-6-8-23)15-18-31(24,2)29(26)16-19-32(27,28)3/h4-8,22,24-29,33H,9-21H2,1-3H3,(H,34,35)/t22-,24-,25?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357564", "EXTRACTSCAN": "476", "SCANS": "136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "136", "FORMULA": "C32H49NO2", "INCHIAUX": "MHOMFZADUDKGCQ-DBEHOSKTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-1600900000-f5903b3f850211ae6e52"}, "peaks": [[50.403412, 9747.318359], [53.59589, 45670.398438], [53.598751, 394577.03125], [55.055019, 10063.844727], [57.12336, 8733.964844], [61.562889, 8115.81543], [62.457069, 9907.970703], [67.054848, 24288.541016], [68.05825, 10492.393555], [69.070396, 11052.94043], [81.070572, 80197.046875], [82.012329, 9709.06543], [82.073776, 48320.480469], [83.086037, 40797.695312], [84.089256, 16237.423828], [92.547813, 21037.542969], [92.554153, 38483.851562], [93.070213, 27891.660156], [95.08593, 120812.382812], [96.089157, 65459.414062], [99.04425, 11283.839844], [101.060097, 10484.594727], [105.070229, 777328.5625], [106.066223, 16674.839844], [106.073517, 488681.5], [107.07724, 69899.3125], [107.08448, 60237.691406], [108.089119, 48027.234375], [109.101433, 117938.96875], [110.104813, 77269.171875], [120.595612, 12010.796875], [121.101311, 116792.171875], [122.096588, 773817.75], [122.104591, 77244.859375], [122.862587, 10468.047852], [123.099983, 486828.71875], [123.106987, 12626.713867], [123.116058, 53750.152344], [124.103249, 72420.015625], [124.120049, 44903.410156], [127.075241, 23328.076172], [132.00032, 10760.254883], [133.101242, 26639.505859], [134.104553, 26115.994141], [135.116806, 154508.546875], [136.120239, 151450.0], [137.122757, 15856.707031], [138.135483, 14039.704102], [147.116806, 30970.712891], [148.119797, 19101.152344], [149.09584, 16631.072266], [149.132446, 133243.28125], [150.13591, 144698.390625], [151.111542, 19898.523438], [151.13913, 24032.099609], [152.115906, 18410.267578], [153.091049, 12383.550781], [154.093979, 18346.285156], [160.120087, 15332.079102], [161.132492, 29850.117188], [162.135574, 34904.082031], [163.111755, 19293.25], [163.148148, 80179.40625], [164.115555, 21972.912109], [164.151154, 118410.085938], [165.15506, 22113.658203], [167.106476, 15003.625977], [168.109787, 13379.276367], [174.135117, 10288.456055], [176.15152, 17780.138672], [177.127441, 51947.183594], [177.163834, 28644.119141], [178.13092, 49392.757812], [178.167068, 26832.126953], [179.170929, 11298.848633], [181.121948, 35724.632812], [182.125443, 37022.5], [183.129166, 17293.667969], [188.151077, 13865.899414], [189.163818, 37746.644531], [190.167282, 38150.523438], [190.736176, 12944.250977], [192.147049, 13685.1875], [195.137833, 90256.070312], [196.141373, 93898.90625], [197.144806, 29908.857422], [203.179367, 23035.859375], [204.182816, 37290.644531], [205.184921, 12104.873047], [206.162262, 28475.783203], [209.153122, 25576.75], [210.157608, 43776.476562], [217.194946, 19006.644531], [218.164978, 12644.759766], [218.199417, 18289.021484], [219.202133, 16389.240234], [224.172256, 14403.27832], [236.173416, 17587.546875], [249.185287, 24810.732422], [250.188873, 53803.289062], [251.190247, 32511.90625], [263.200348, 15412.076172], [264.204529, 37041.710938], [265.206543, 20410.056641], [278.220978, 11528.418945], [279.220886, 17257.435547], [325.281189, 18594.974609], [359.294189, 15073.186523], [360.297211, 78517.101562], [361.300232, 125602.132812], [482.247711, 45341.585938], [482.389709, 7503132.5], [482.53595, 53343.683594]], "ms2_explained_intensity": 0.2305}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.383000", "EXACTMASS": "479.376", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO2/c1-22(9-14-30(34)35)27-12-13-28-26-11-10-24-21-25(33-20-17-23-7-5-4-6-8-23)15-18-31(24,2)29(26)16-19-32(27,28)3/h4-8,22,24-29,33H,9-21H2,1-3H3,(H,34,35)/t22-,24-,25?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357565", "EXTRACTSCAN": "477", "SCANS": "137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "137", "FORMULA": "C32H49NO2", "INCHIAUX": "MHOMFZADUDKGCQ-DBEHOSKTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-1400900000-5c2d9d17044952fb0862"}, "peaks": [[53.595871, 12606.415039], [53.598751, 128894.328125], [58.75486, 3909.51416], [67.054749, 5304.850586], [75.787613, 4165.414551], [79.054764, 7180.865723], [81.07048, 31969.058594], [82.073608, 11264.171875], [83.086067, 15619.631836], [92.553993, 16790.335938], [93.070389, 9174.75], [94.073502, 6110.265625], [94.584557, 4372.038574], [95.086067, 44152.398438], [96.089211, 20035.505859], [103.786926, 4142.97168], [105.063202, 10244.063477], [105.070213, 185834.4375], [106.073463, 105861.914062], [107.07682, 23385.164062], [107.085678, 13650.244141], [108.088814, 8273.493164], [109.101479, 42816.734375], [110.104622, 22310.681641], [119.085899, 5565.365234], [120.594559, 5470.70459], [121.10144, 27805.398438], [122.096588, 194958.765625], [122.104584, 20348.613281], [123.091904, 9574.337891], [123.10006, 125505.140625], [123.108223, 4765.999023], [123.117073, 15306.614258], [124.103172, 12688.03418], [124.120407, 12201.933594], [133.101532, 7034.85791], [134.103806, 7701.672363], [135.116821, 55271.398438], [136.120056, 38344.667969], [137.123322, 6622.172363], [137.132874, 4834.454102], [145.10051, 5312.07373], [147.116821, 5489.10498], [149.132294, 44805.738281], [150.135788, 44550.304688], [151.138824, 12041.108398], [153.091171, 6133.207031], [161.132324, 6458.721191], [162.13591, 5884.559082], [163.111313, 6297.714844], [163.148239, 30458.423828], [164.151062, 36981.644531], [165.154617, 11165.891602], [168.110107, 6261.654785], [176.151291, 10159.391602], [177.127365, 13386.924805], [177.164352, 6680.173828], [178.130707, 17759.628906], [178.167007, 14027.953125], [179.133255, 5285.393555], [179.16951, 4603.611328], [181.122253, 12309.885742], [182.126099, 15505.680664], [189.164459, 4889.22168], [190.166306, 10291.083984], [192.147568, 5023.804199], [192.865616, 4573.679688], [195.137772, 22200.408203], [196.141235, 32840.921875], [197.144241, 11897.316406], [203.180344, 6756.303711], [204.182785, 12477.90918], [209.152069, 5373.651855], [210.157242, 6248.265625], [211.159027, 6694.537598], [217.193787, 4761.90625], [218.197647, 7450.89502], [235.167923, 5213.147949], [249.185333, 6210.088379], [250.188507, 20440.181641], [251.189804, 10364.44043], [264.204987, 10019.8125], [265.206024, 5404.252441], [278.219604, 7314.766602], [360.296509, 23457.457031], [361.300232, 41479.183594], [482.244232, 20112.923828], [482.389648, 2522728.75]], "ms2_explained_intensity": 0.207}, {"metadata": {"COMPOUND_NAME": "Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.389000", "EXACTMASS": "534.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357566", "EXTRACTSCAN": "478", "SCANS": "138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "138", "FORMULA": "C34H50N2O3", "INCHIAUX": "VBZKPYODEYOBFM-JQCQZCKOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-01p9-0903050000-be78a03117681497d6c8"}, "peaks": [[59.487499, 48644.191406], [63.59206, 2477.375977], [65.657578, 2693.519775], [67.67128, 2854.17627], [70.06575, 15498.685547], [81.070297, 12587.526367], [83.085709, 3078.487793], [92.550308, 14715.245117], [93.070412, 6032.931641], [93.210297, 3082.562988], [95.085999, 18760.857422], [99.475677, 3082.178955], [107.085632, 9653.916016], [109.101242, 10214.367188], [121.101151, 14908.90918], [123.116867, 8248.069336], [132.080795, 5610.167969], [133.101105, 6902.213379], [134.05954, 9523.245117], [135.116821, 40677.804688], [138.155945, 2775.855225], [139.544647, 3347.4021], [147.116119, 12087.046875], [148.075546, 14030.009766], [149.132431, 25629.439453], [151.11171, 3629.644775], [153.090576, 3902.023193], [153.564941, 3600.830322], [159.116776, 4291.855957], [160.0755, 1059141.375], [160.101944, 4454.003418], [161.132416, 30761.929688], [163.111816, 7342.290527], [163.14772, 20940.140625], [167.106506, 5628.144531], [175.147842, 11372.56543], [177.102112, 22750.269531], [177.127045, 9786.642578], [177.163162, 7555.45459], [181.121704, 9120.916016], [187.14827, 5075.85498], [189.164017, 9129.974609], [195.137207, 22618.771484], [201.163239, 7195.809082], [203.178879, 7715.222656], [207.137817, 6191.252441], [209.153336, 6052.419434], [215.179474, 3838.143311], [217.193527, 5251.994141], [221.152039, 5339.04541], [235.169312, 6267.532227], [249.184708, 10793.856445], [263.200775, 5975.98584], [275.20105, 6108.55957], [341.283081, 4745.854004], [357.278625, 33648.015625], [359.294434, 25294.134766], [388.320343, 451436.71875], [518.354431, 4832.174316], [534.2724, 3440.140869], [535.388916, 869682.6875]], "ms2_explained_intensity": 0.6786}, {"metadata": {"COMPOUND_NAME": "Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.389000", "EXACTMASS": "534.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357567", "EXTRACTSCAN": "479", "SCANS": "139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "139", "FORMULA": "C34H50N2O3", "INCHIAUX": "VBZKPYODEYOBFM-JQCQZCKOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-01p9-0903060000-897e853b35af62516968"}, "peaks": [[59.487492, 21370.525391], [77.53566, 2524.551758], [81.070374, 4886.217773], [81.077759, 2504.792236], [86.664436, 3358.215576], [92.549789, 9984.723633], [95.086067, 6901.041992], [96.455162, 2834.375488], [109.101341, 6397.987793], [121.101288, 7071.942383], [125.251198, 2596.065186], [133.71521, 3043.544678], [134.059692, 4731.993164], [135.116364, 12064.458984], [135.511948, 2919.914307], [147.116333, 3284.800049], [148.075912, 4217.766113], [149.132477, 14509.203125], [160.07547, 454914.46875], [162.878922, 2863.473389], [163.147659, 10247.152344], [177.102417, 5631.300781], [177.127945, 4275.788574], [177.16333, 6810.074219], [179.041977, 2683.71582], [181.121658, 4204.001465], [195.138077, 13218.864258], [203.180191, 4268.020996], [249.185028, 7491.570312], [263.200256, 6078.03125], [323.272766, 5344.384766], [359.293854, 25988.142578], [388.320557, 154878.140625], [388.372894, 4902.379395], [459.598083, 3664.254883], [486.851959, 3028.057861], [535.388611, 396974.65625], [535.472656, 6745.971191], [536.391907, 8785.308594]], "ms2_explained_intensity": 0.6187}, {"metadata": {"COMPOUND_NAME": "Taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.309000", "EXACTMASS": "483.302", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45NO5S/c1-17(4-9-24(28)29)21-7-8-22-20-6-5-18-16-19(27-14-15-33(30,31)32)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)(H,30,31,32)/t17-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357568", "EXTRACTSCAN": "480", "SCANS": "140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "140", "FORMULA": "C26H45NO5S", "INCHIAUX": "WKIJTANGKNJUAA-ZUYASDFJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-017j-1510900000-2f3228c09a6fffcfd174"}, "peaks": [[50.35759, 2308.838623], [51.810749, 17775.708984], [53.811958, 14739.456055], [60.10323, 2138.704102], [81.070503, 17373.228516], [83.085953, 4134.01709], [91.175301, 2476.546387], [91.736107, 3108.628418], [92.547897, 5461.746094], [92.554138, 10634.370117], [93.07032, 4166.076172], [95.08596, 15379.394531], [105.070534, 3724.119629], [107.085876, 14143.289062], [108.01165, 5434.587402], [109.101509, 22453.021484], [115.625519, 2739.224609], [119.085869, 4269.474609], [121.101112, 17600.982422], [123.117058, 6726.676758], [126.022018, 174868.453125], [126.030319, 3397.845215], [132.33696, 2866.037598], [133.101044, 4728.640625], [135.116745, 28435.003906], [137.132492, 4651.963379], [147.116699, 13101.327148], [149.132446, 42186.890625], [151.110703, 3666.148682], [159.116837, 5919.281738], [161.132462, 9134.833008], [163.147781, 23197.851562], [173.132446, 4553.665527], [175.147766, 7108.411621], [177.126602, 8409.979492], [177.163391, 10389.089844], [181.122055, 5573.437012], [187.147736, 11539.859375], [189.164093, 13591.516602], [195.137512, 13960.325195], [199.148376, 3614.518555], [201.164383, 5646.927246], [203.179535, 19860.197266], [205.158386, 5524.981445], [209.15303, 6540.194336], [213.163895, 10724.225586], [215.178741, 4202.678223], [217.195297, 6084.470703], [221.153, 3656.0271], [227.17836, 4614.305176], [229.194992, 3131.996826], [235.169693, 4851.88916], [241.19455, 5682.979492], [249.185043, 12742.064453], [257.227142, 4451.19873], [263.200775, 9461.34375], [281.228424, 3672.761963], [303.235107, 3151.087402], [323.272247, 37035.988281], [330.366699, 3220.808838], [341.283173, 8107.677246], [359.294434, 26067.658203], [382.24118, 5653.111328], [410.275055, 3647.95874], [448.28772, 123803.96875], [466.298126, 328426.875], [484.308533, 305771.71875]], "ms2_explained_intensity": 0.6412}, {"metadata": {"COMPOUND_NAME": "Taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.311000", "EXACTMASS": "483.302", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45NO5S/c1-17(4-9-24(28)29)21-7-8-22-20-6-5-18-16-19(27-14-15-33(30,31)32)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)(H,30,31,32)/t17-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357569", "EXTRACTSCAN": "481", "SCANS": "141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "141", "FORMULA": "C26H45NO5S", "INCHIAUX": "WKIJTANGKNJUAA-ZUYASDFJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-003r-1910700000-dee7652aad172df088d2"}, "peaks": [[51.810631, 4881.63623], [53.8092, 6562.716797], [53.812752, 38250.878906], [66.833199, 2455.0896], [67.054787, 5349.263672], [79.055, 3274.132812], [81.070473, 28748.726562], [83.086227, 14336.449219], [86.188797, 2774.814209], [92.552322, 16709.841797], [93.070328, 8224.300781], [93.349983, 2688.650391], [95.080383, 4611.913574], [95.085922, 39611.148438], [97.101059, 3457.495117], [105.070534, 5004.220215], [107.08564, 18973.244141], [108.011658, 9114.347656], [109.005478, 22902.828125], [109.101486, 40834.238281], [109.108353, 5086.072754], [119.085548, 4491.528809], [121.10125, 42069.964844], [123.116989, 19859.462891], [126.021927, 400134.53125], [126.031532, 404508.1875], [127.075569, 5345.160156], [133.100998, 11366.039062], [135.11676, 63758.964844], [137.13208, 9204.739258], [147.116837, 13417.890625], [149.132401, 76046.4375], [151.111511, 11130.041992], [153.090637, 7552.033691], [158.238739, 3195.969238], [159.116959, 7005.775879], [161.132492, 10699.233398], [163.111694, 5830.253906], [163.148071, 57797.410156], [165.091003, 2669.697754], [167.106674, 8501.152344], [174.919632, 3449.041748], [175.148041, 9460.140625], [177.127029, 24792.804688], [177.163055, 22368.523438], [181.121994, 19411.980469], [187.148056, 8208.499023], [189.1633, 19035.351562], [191.143036, 8471.730469], [191.180252, 4948.689941], [193.121719, 3859.570801], [195.137924, 43242.574219], [201.16272, 3538.686279], [203.179382, 21811.972656], [205.158035, 8813.057617], [207.137177, 3617.014404], [209.152878, 14275.146484], [213.163681, 7260.82666], [217.194855, 14022.397461], [219.210709, 6305.64209], [221.154449, 5236.688477], [223.16861, 6720.374512], [227.179382, 5136.387207], [231.173752, 3358.400635], [231.210632, 5902.726562], [235.168747, 10753.788086], [241.194901, 6746.647949], [245.190109, 4050.851074], [245.226959, 8012.623535], [249.18396, 28257.730469], [263.200836, 18270.246094], [268.281128, 3388.060303], [277.215363, 8609.369141], [277.548248, 3465.281494], [291.876373, 3561.280518], [298.823486, 3654.987061], [323.272339, 12773.060547], [341.283966, 8575.107422], [359.294067, 91104.539062], [406.246094, 3214.884521], [466.299042, 128811.539062], [484.31424, 1118506.375], [484.437134, 3377.213135], [484.455994, 5345.44873], [485.321655, 5471.07959], [502.093109, 3560.856689]], "ms2_explained_intensity": 0.4792}, {"metadata": {"COMPOUND_NAME": "Tryptamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.394000", "EXACTMASS": "518.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O2/c1-22(8-13-32(37)38)28-11-12-29-27-10-9-24-20-25(14-17-33(24,2)30(27)15-18-34(28,29)3)35-19-16-23-21-36-31-7-5-4-6-26(23)31/h4-7,21-22,24-25,27-30,35-36H,8-20H2,1-3H3,(H,37,38)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357570", "EXTRACTSCAN": "482", "SCANS": "142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "142", "FORMULA": "C34H50N2O2", "INCHIAUX": "ZEWHVPKJDBWYJK-UHNFSXCDSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-014u-1705090000-ccc312f8c341ff8ee487"}, "peaks": [[50.321468, 68828.796875], [56.224731, 79790.671875], [57.678879, 69577.835938], [57.707211, 238602.390625], [57.710281, 2277281.0], [67.05529, 92181.726562], [70.065819, 666912.9375], [81.070396, 579662.625], [83.08577, 130993.804688], [92.550369, 353683.1875], [93.070343, 112015.914062], [93.802567, 91270.898438], [95.086029, 568980.75], [107.085716, 284856.40625], [109.101608, 541034.375], [112.111809, 97418.8125], [118.065086, 237273.203125], [119.085899, 119048.3125], [121.10128, 670458.625], [123.116837, 147039.0625], [132.080902, 229354.953125], [133.100983, 199831.53125], [135.116776, 1481591.125], [144.05748, 160805.46875], [144.080612, 26091010.0], [144.110962, 128152.625], [147.116562, 282749.78125], [149.132172, 831342.375], [151.111603, 100730.914062], [159.116089, 124648.007812], [161.10701, 938875.9375], [161.132294, 975660.6875], [163.147766, 696328.4375], [167.106369, 205670.578125], [173.95018, 108005.695312], [175.147873, 443969.625], [177.126801, 358687.375], [177.163757, 326899.0625], [178.57637, 96301.078125], [181.121521, 403136.65625], [187.148636, 156688.921875], [189.163773, 337079.0625], [193.122543, 114628.59375], [195.137497, 839326.8125], [201.163239, 246034.21875], [203.179214, 378768.0625], [207.138153, 148897.453125], [209.153778, 246712.609375], [215.178665, 150471.375], [217.19519, 160817.859375], [221.153168, 138529.84375], [223.167953, 166772.359375], [223.25592, 87048.6875], [229.195541, 89373.054688], [235.169708, 213981.515625], [247.16803, 120241.65625], [249.18454, 407228.21875], [263.200806, 273257.78125], [275.201263, 216762.609375], [279.742584, 106727.953125], [357.278198, 1392126.375], [357.93515, 94012.625], [359.293976, 866103.0625], [376.319916, 175661.671875], [388.21701, 162383.25], [388.320251, 21524236.0], [389.322815, 151256.65625], [394.00116, 99806.34375], [471.348999, 94995.75], [502.364868, 179601.984375], [514.843628, 108855.179688], [519.393799, 41817096.0], [519.553772, 313709.0625], [520.395752, 189475.71875]], "ms2_explained_intensity": 0.5915}, {"metadata": {"COMPOUND_NAME": "Tryptamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.394000", "EXACTMASS": "518.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O2/c1-22(8-13-32(37)38)28-11-12-29-27-10-9-24-20-25(14-17-33(24,2)30(27)15-18-34(28,29)3)35-19-16-23-21-36-31-7-5-4-6-26(23)31/h4-7,21-22,24-25,27-30,35-36H,8-20H2,1-3H3,(H,37,38)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357571", "EXTRACTSCAN": "483", "SCANS": "143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "143", "FORMULA": "C34H50N2O2", "INCHIAUX": "ZEWHVPKJDBWYJK-UHNFSXCDSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-014u-0904070000-0a468f17d236e9a5dd17"}, "peaks": [[57.707211, 98522.140625], [57.7103, 974566.0], [66.73378, 22948.978516], [73.440353, 26645.443359], [81.070518, 221164.171875], [83.086014, 106653.203125], [92.551849, 213575.890625], [93.070221, 52847.65625], [95.085968, 374019.34375], [97.101532, 30175.886719], [98.034409, 31024.046875], [101.060043, 64299.585938], [103.182152, 26183.414062], [105.070023, 40000.90625], [105.231827, 25839.375], [107.085823, 142808.015625], [109.101479, 339539.4375], [118.065269, 146937.53125], [121.101189, 350575.53125], [123.116997, 166149.53125], [131.084991, 39812.089844], [132.080475, 312641.59375], [133.100891, 75159.109375], [135.116699, 609705.8125], [136.06572, 27168.767578], [137.132019, 110045.335938], [141.091019, 35693.816406], [144.035049, 37338.816406], [144.057175, 117284.40625], [144.080643, 15934490.0], [144.099319, 84441.570312], [144.104172, 123011.359375], [144.117645, 35521.058594], [147.116547, 119939.140625], [149.132278, 840117.25], [149.144485, 39611.75], [151.111755, 116485.132812], [151.148438, 46610.722656], [153.09137, 82015.882812], [155.10788, 40685.449219], [159.117065, 64588.753906], [161.106888, 230581.359375], [161.13205, 93750.710938], [163.111404, 82430.289062], [163.135834, 22834.408203], [163.147781, 711749.625], [165.126633, 45486.242188], [167.106476, 98097.101562], [175.147949, 92504.632812], [177.127197, 165714.1875], [177.163162, 264227.09375], [181.122208, 245676.0], [187.147751, 86525.140625], [189.163788, 214719.515625], [191.142883, 58619.78125], [191.179871, 68055.203125], [193.12117, 32424.083984], [195.137756, 611881.625], [201.163834, 56562.707031], [203.179321, 262979.4375], [205.15863, 92162.84375], [207.137253, 42112.695312], [209.153305, 244063.4375], [213.162537, 41523.992188], [217.158447, 40795.292969], [217.194992, 153197.53125], [219.173996, 51494.585938], [219.211044, 57269.554688], [221.154099, 67276.828125], [223.169403, 94894.296875], [227.178009, 76040.414062], [231.173889, 53542.957031], [231.210312, 62774.066406], [235.169037, 117052.34375], [237.184113, 37276.699219], [245.226013, 91694.3125], [249.184692, 409678.9375], [259.205963, 79915.554688], [263.200195, 230007.8125], [277.215393, 142633.5], [289.214417, 57712.808594], [303.232056, 47952.859375], [323.273376, 118476.414062], [341.284912, 160466.5625], [357.27771, 82025.367188], [359.293793, 1370437.0], [359.339294, 46850.371094], [359.510162, 34109.523438], [376.319611, 107714.273438], [388.2164, 85450.875], [388.320312, 10079809.0], [389.32428, 66956.929688], [502.363312, 172040.5625], [519.231262, 120077.84375], [519.393799, 18070596.0], [519.553284, 140724.125], [519.644897, 36340.304688], [520.396973, 123873.46875]], "ms2_explained_intensity": 0.6543}, {"metadata": {"COMPOUND_NAME": "Tyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.376000", "EXACTMASS": "495.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO3/c1-21(4-13-30(35)36)27-11-12-28-26-10-7-23-20-24(33-19-16-22-5-8-25(34)9-6-22)14-17-31(23,2)29(26)15-18-32(27,28)3/h5-6,8-9,21,23-24,26-29,33-34H,4,7,10-20H2,1-3H3,(H,35,36)/t21-,23-,24?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357572", "EXTRACTSCAN": "484", "SCANS": "144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "144", "FORMULA": "C32H49NO3", "INCHIAUX": "MEXMMWAMWUPHSV-ADHYNHGVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0002-2921500000-d84fa556362fc7c25a6a"}, "peaks": [[51.762402, 3176.831055], [55.055111, 5393.185547], [55.147812, 57494.230469], [55.152821, 18425.21875], [57.310059, 3465.969727], [60.653702, 3322.719238], [61.760941, 3654.541504], [67.054604, 14050.669922], [69.070137, 5716.924805], [79.054848, 6370.591797], [81.070511, 86865.085938], [81.451073, 3507.265381], [82.073479, 18169.341797], [82.532753, 4210.251465], [83.086143, 33081.9375], [84.088913, 7973.249512], [85.065201, 6100.543457], [90.032806, 4219.606934], [90.037727, 57684.132812], [91.040932, 7117.612305], [91.054817, 5881.916016], [92.028587, 3882.031982], [92.033447, 50982.980469], [92.548576, 13450.524414], [92.554817, 8886.728516], [93.070343, 27008.099609], [94.035072, 3860.391846], [95.086021, 124609.140625], [95.202652, 3727.592041], [96.089287, 33131.578125], [97.065308, 5457.454102], [97.101303, 8274.901367], [98.052582, 4027.575439], [99.044113, 6497.807129], [101.059677, 11118.225586], [105.069946, 8818.173828], [106.073479, 4430.599121], [107.079247, 4886.331055], [107.085854, 60717.335938], [108.088753, 12806.173828], [109.101433, 111361.195312], [109.554779, 4023.361816], [110.104927, 27614.636719], [115.075279, 11063.550781], [118.032303, 20687.970703], [119.036057, 4651.07666], [119.084976, 16142.379883], [120.028053, 33769.382812], [121.06485, 91736.46875], [121.101288, 111480.59375], [122.104172, 17204.091797], [123.108101, 4805.717773], [123.116798, 54459.773438], [124.119507, 15657.936523], [127.075073, 9913.521484], [133.101135, 30301.648438], [134.104034, 6422.92627], [135.07988, 12643.368164], [135.116821, 189760.859375], [136.042603, 152486.09375], [136.12001, 56027.898438], [137.046341, 45419.3125], [137.095337, 11505.854492], [137.123749, 9001.626953], [137.131882, 27705.230469], [138.038101, 176485.890625], [138.04689, 13972.107422], [138.091034, 28630.34375], [139.074799, 7703.65332], [141.090393, 6695.285156], [145.100815, 10931.104492], [147.116837, 31245.142578], [148.119965, 11744.330078], [149.095551, 10015.525391], [149.132431, 203905.984375], [150.09935, 6014.726074], [150.13562, 60914.523438], [151.110825, 13823.550781], [151.138672, 16876.722656], [152.113907, 7583.695801], [153.090057, 18121.914062], [154.093613, 5603.294434], [155.095383, 4846.817871], [155.106827, 5522.80127], [159.116241, 9962.291992], [160.11937, 7223.685059], [161.132263, 22445.427734], [162.134781, 6143.077637], [163.111816, 20407.435547], [163.14801, 154990.78125], [164.151306, 51331.0625], [165.127274, 7955.93457], [165.154114, 16974.554688], [167.106461, 27592.039062], [168.110229, 6111.368164], [173.131836, 7744.250977], [175.148529, 24111.658203], [176.150909, 9374.197266], [177.127548, 51354.921875], [177.163742, 59073.78125], [178.130966, 23160.384766], [178.166428, 16587.542969], [179.106659, 9938.416992], [179.169647, 8739.584961], [181.122162, 55933.234375], [182.124969, 16965.011719], [183.128021, 7469.185547], [187.147049, 18831.955078], [188.151306, 14124.887695], [189.163727, 39559.3125], [190.166321, 17317.226562], [191.141724, 13989.423828], [191.178635, 8330.764648], [193.121582, 11611.680664], [195.121033, 7352.688477], [195.137802, 115129.34375], [196.141495, 38953.671875], [197.1427, 19246.638672], [199.146271, 6035.925781], [201.163177, 6993.966797], [203.179535, 49459.609375], [204.182465, 24388.632812], [205.157486, 14016.263672], [205.185287, 8664.079102], [206.161667, 5778.303711], [207.137512, 12491.369141], [209.153549, 32029.667969], [210.155762, 13687.46582], [211.15947, 5818.885254], [213.162582, 8447.285156], [217.158081, 5374.266113], [217.195084, 34129.597656], [218.197433, 12721.681641], [219.209518, 5000.897949], [221.152985, 12273.710938], [223.168121, 17042.009766], [224.171066, 5073.726562], [227.178482, 10029.145508], [231.174271, 6527.59375], [231.208481, 13795.533203], [232.212631, 5281.897461], [235.169022, 25730.847656], [236.171326, 12211.975586], [237.180008, 6520.914062], [241.194168, 8712.640625], [242.198669, 6573.637207], [245.187714, 8742.941406], [245.224884, 13953.994141], [249.184555, 69949.625], [250.186142, 17904.294922], [251.190491, 18698.248047], [259.205048, 7943.197754], [263.200104, 48606.546875], [264.203217, 20241.554688], [265.205048, 18348.263672], [277.215088, 20676.355469], [278.21701, 9032.464844], [279.222198, 9733.90918], [289.214752, 5049.086914], [303.22995, 5224.482422], [309.422821, 4367.095215], [317.24527, 8109.176758], [323.272766, 21516.480469], [324.275604, 7971.638184], [325.277374, 12317.566406], [341.282318, 11488.001953], [343.290222, 9876.644531], [359.29364, 154030.046875], [360.296814, 42016.960938], [361.300598, 115782.546875], [376.318695, 5202.404785], [387.30838, 4667.818848], [450.322876, 7114.277832], [496.326447, 1685301.375], [496.519318, 9720.635742]], "ms2_explained_intensity": 0.4948}, {"metadata": {"COMPOUND_NAME": "Tyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.378000", "EXACTMASS": "495.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO3/c1-21(4-13-30(35)36)27-11-12-28-26-10-7-23-20-24(33-19-16-22-5-8-25(34)9-6-22)14-17-31(23,2)29(26)15-18-32(27,28)3/h5-6,8-9,21,23-24,26-29,33-34H,4,7,10-20H2,1-3H3,(H,35,36)/t21-,23-,24?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357573", "EXTRACTSCAN": "485", "SCANS": "145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "145", "FORMULA": "C32H49NO3", "INCHIAUX": "MEXMMWAMWUPHSV-ADHYNHGVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0002-4801900000-2f22267da94dc4b3f2e8"}, "peaks": [[55.152821, 5153.581055], [72.305649, 2868.299805], [73.411636, 2345.540771], [74.059029, 2213.654785], [81.070358, 6274.880371], [81.372932, 2442.757324], [83.590584, 2613.78125], [92.550056, 15019.844727], [92.556381, 4535.706055], [95.086273, 4498.589355], [105.070099, 14243.871094], [107.085716, 3680.35791], [109.101257, 4273.746582], [121.101318, 3771.027588], [135.116791, 13322.796875], [138.091187, 26908.080078], [149.132446, 12284.230469], [163.147278, 5627.338379], [177.164337, 3846.491455], [195.138443, 6776.125977], [207.1064, 3995.490234], [217.194565, 2952.871094], [291.484741, 2669.769531], [303.228973, 2976.353027], [359.294678, 9949.619141], [410.240387, 2999.563721], [496.378418, 101374.179688]], "ms2_explained_intensity": 0.4502}, {"metadata": {"COMPOUND_NAME": "Tyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.378000", "EXACTMASS": "495.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO3/c1-21(4-13-30(35)36)27-11-12-28-26-10-7-23-20-24(33-19-16-22-5-8-25(34)9-6-22)14-17-31(23,2)29(26)15-18-32(27,28)3/h5-6,8-9,21,23-24,26-29,33-34H,4,7,10-20H2,1-3H3,(H,35,36)/t21-,23-,24?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357574", "EXTRACTSCAN": "486", "SCANS": "146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "146", "FORMULA": "C32H49NO3", "INCHIAUX": "MEXMMWAMWUPHSV-ADHYNHGVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0002-1700900000-cb786cde46b96bbc7395"}, "peaks": [[53.065319, 13645.858398], [53.583542, 15674.701172], [55.055199, 19373.375], [55.261532, 75533.023438], [55.264511, 631248.125], [60.521591, 16985.789062], [63.271111, 16354.46582], [67.054909, 29429.910156], [77.480217, 20762.447266], [81.07045, 195198.9375], [82.073776, 57987.042969], [83.086067, 96302.773438], [92.552727, 107504.171875], [93.070358, 76500.65625], [94.073822, 21380.896484], [95.085983, 256674.140625], [96.089272, 68798.164062], [107.085709, 106942.625], [108.089333, 34293.007812], [108.219673, 21103.183594], [109.101471, 309279.09375], [110.104942, 95039.46875], [115.07531, 20554.0625], [121.064911, 2834812.0], [121.101212, 208685.796875], [122.068207, 957630.75], [122.104591, 83615.992188], [123.116783, 108451.90625], [124.120613, 56184.449219], [127.075279, 28796.564453], [129.607941, 21468.605469], [133.100998, 50611.457031], [135.080292, 29417.474609], [135.11676, 386025.90625], [136.120224, 148940.03125], [137.132797, 41960.0], [138.091141, 996913.8125], [138.10173, 43915.359375], [138.135559, 23272.103516], [139.094757, 309053.25], [147.117233, 47507.171875], [148.119904, 40629.59375], [149.095062, 23257.492188], [149.132324, 388650.46875], [150.135696, 185627.375], [151.112717, 28024.5], [151.14856, 28976.695312], [152.115143, 28295.927734], [159.117035, 37893.773438], [160.120758, 26166.962891], [161.132599, 68105.890625], [162.136551, 31101.050781], [163.111877, 38044.148438], [163.147903, 283232.96875], [164.151871, 142897.171875], [165.127274, 19671.0625], [167.106476, 74364.195312], [174.135513, 23764.552734], [175.148392, 42023.722656], [176.150574, 31298.875], [177.127365, 115668.773438], [177.163925, 85966.476562], [178.131012, 75642.085938], [178.167206, 54118.460938], [181.122086, 109736.039062], [182.126053, 39386.597656], [187.1483, 27005.205078], [189.164108, 78351.46875], [190.166733, 52125.863281], [191.143982, 24870.154297], [192.145523, 35480.472656], [195.137711, 214156.75], [196.141586, 152625.09375], [203.141876, 22853.826172], [203.179306, 62066.085938], [204.18277, 64047.4375], [205.159225, 27496.007812], [209.153809, 62453.121094], [210.157394, 43188.238281], [214.167633, 31153.621094], [217.195679, 70872.507812], [218.162918, 24123.310547], [228.183838, 23176.582031], [231.175629, 25200.625], [235.169067, 39804.9375], [246.229691, 29243.537109], [249.186111, 72410.257812], [250.188736, 71951.265625], [263.201538, 86517.765625], [264.204102, 60343.804688], [277.217407, 44172.613281], [278.220337, 51876.738281], [319.511597, 25791.478516], [324.277649, 33298.324219], [342.286438, 22928.175781], [359.295013, 95645.546875], [360.297546, 325811.28125], [382.638702, 25555.919922], [497.188446, 32718.373047], [497.232269, 81745.523438], [497.381256, 12123144.0]], "ms2_explained_intensity": 0.3241}, {"metadata": {"COMPOUND_NAME": "Tyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.378000", "EXACTMASS": "495.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO3/c1-21(4-13-30(35)36)27-11-12-28-26-10-7-23-20-24(33-19-16-22-5-8-25(34)9-6-22)14-17-31(23,2)29(26)15-18-32(27,28)3/h5-6,8-9,21,23-24,26-29,33-34H,4,7,10-20H2,1-3H3,(H,35,36)/t21-,23-,24?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357575", "EXTRACTSCAN": "487", "SCANS": "147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "147", "FORMULA": "C32H49NO3", "INCHIAUX": "MEXMMWAMWUPHSV-ADHYNHGVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000b-1911500000-699b297b4d5326d9a6f0"}, "peaks": [[53.560669, 2347.897461], [55.153, 18154.335938], [55.533051, 2320.568115], [59.53281, 2397.986816], [60.808399, 2388.54541], [67.055, 2590.408447], [73.929237, 2374.538086], [81.070671, 14742.227539], [83.086304, 4284.75], [83.091164, 2894.724121], [83.788193, 2311.772705], [91.05468, 3035.881104], [92.551247, 14347.023438], [93.070236, 7126.613281], [95.086037, 28550.175781], [105.070183, 96987.28125], [107.085869, 12211.274414], [109.10144, 19662.59375], [111.837608, 2782.166748], [115.075867, 3321.083984], [120.081032, 9020.020508], [121.101463, 22114.216797], [123.116592, 10779.234375], [133.100723, 3459.482666], [135.116791, 38694.570312], [137.132416, 5067.412109], [138.091202, 176925.4375], [145.100739, 3208.965576], [147.116684, 5670.854004], [149.132568, 40730.347656], [151.111389, 3080.414062], [153.090958, 3861.407227], [161.132431, 4852.97998], [163.148026, 30543.919922], [167.106445, 6061.482422], [175.147995, 3813.244141], [177.127182, 7306.519043], [177.164047, 11919.454102], [181.122116, 11411.361328], [187.148758, 4983.849609], [189.164459, 8223.536133], [195.137512, 25144.251953], [203.179886, 15787.959961], [205.159027, 5645.574219], [209.153793, 8598.044922], [217.195068, 7049.536133], [219.175064, 3376.681152], [231.174164, 3953.099854], [231.209839, 3427.650146], [235.168289, 6789.796387], [249.185608, 21134.992188], [263.2005, 12313.325195], [277.217804, 4407.258301], [323.273438, 4096.019043], [341.285065, 5183.090332], [345.655701, 3146.023682], [359.293762, 58207.039062], [496.378021, 355389.9375], [496.997528, 3117.0271]], "ms2_explained_intensity": 0.6538}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.384000", "EXACTMASS": "576.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O7/c1-19(7-12-27(35)33-18-29(38)39)23-10-11-24-22-9-8-20-17-21(34-26(30(40)41)5-4-6-28(36)37)13-15-31(20,2)25(22)14-16-32(23,24)3/h19-26,34H,4-18H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357576", "EXTRACTSCAN": "488", "SCANS": "148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "148", "FORMULA": "C32H52N2O7", "INCHIAUX": "SVYDANOCKWOZKR-WBIOGNINSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-01t9-2910020000-b58867a86a6215613872"}, "peaks": [[55.018631, 29157.693359], [55.054951, 53580.484375], [64.150078, 21594.175781], [64.153664, 205140.34375], [66.935837, 19940.271484], [67.055099, 128628.351562], [69.070534, 53860.660156], [70.065697, 43367.675781], [71.77282, 15529.24707], [75.014214, 18239.441406], [76.039963, 438060.875], [79.054947, 95843.484375], [81.066116, 25128.539062], [81.07048, 334471.625], [83.085907, 106451.671875], [85.065262, 31675.302734], [86.096573, 19430.261719], [91.054459, 68472.648438], [92.547691, 43491.710938], [92.554047, 77022.65625], [93.070297, 287924.6875], [95.085953, 473398.1875], [95.091377, 11031.678711], [97.101334, 29816.167969], [98.060417, 1076206.625], [98.066833, 49021.527344], [100.34568, 20697.964844], [105.070282, 211901.359375], [107.0858, 486167.53125], [109.101517, 374547.59375], [111.080772, 32210.369141], [112.075661, 49025.332031], [116.062737, 36112.5625], [116.070763, 682290.625], [117.06958, 22910.357422], [119.085503, 231102.71875], [121.101212, 516742.53125], [121.108093, 13950.070312], [123.080399, 52040.933594], [123.116798, 131354.328125], [124.2873, 21296.568359], [125.096001, 47277.0], [126.091248, 26293.947266], [128.106857, 20425.117188], [131.085709, 161790.59375], [133.101059, 379362.9375], [134.350479, 17904.689453], [135.080307, 44330.925781], [135.11673, 560041.25], [137.095947, 69612.195312], [137.132111, 24759.818359], [138.090637, 30945.099609], [143.085434, 57610.375], [144.05397, 44094.304688], [144.065445, 1025749.375], [144.075073, 15089.832031], [144.077621, 29935.365234], [145.101013, 259683.046875], [145.133133, 21928.527344], [147.116684, 386264.40625], [148.459259, 18410.197266], [149.095871, 71955.289062], [149.120911, 32963.574219], [149.132294, 436995.1875], [151.111267, 103065.984375], [151.148682, 22858.880859], [152.107132, 20123.376953], [157.101013, 80523.890625], [158.080811, 240098.25], [159.116653, 339369.25], [161.132248, 322684.40625], [162.075851, 2313104.75], [163.112167, 146353.84375], [163.147858, 335545.9375], [165.127518, 91391.453125], [166.213715, 23715.787109], [171.116486, 124303.671875], [172.096115, 70600.789062], [173.132416, 237722.046875], [175.147919, 175742.03125], [177.112625, 34159.980469], [177.127197, 433427.21875], [177.163559, 156633.765625], [179.143311, 30221.513672], [184.096466, 43525.835938], [185.13208, 103358.757812], [187.147919, 209799.984375], [189.127274, 23490.65625], [189.163635, 181002.765625], [191.143066, 185367.75], [191.179703, 25287.625], [198.112808, 21629.394531], [199.14798, 142901.328125], [200.127914, 25696.142578], [201.163269, 155062.875], [203.143127, 21606.378906], [203.17955, 143007.53125], [205.157745, 90606.960938], [210.112213, 30398.5625], [212.12796, 31506.447266], [213.163406, 214969.890625], [215.179138, 108196.53125], [217.159592, 45203.304688], [217.194946, 106126.96875], [219.174637, 58446.164062], [224.127136, 25335.693359], [226.143387, 62358.015625], [227.17926, 178305.609375], [229.194946, 76980.757812], [231.17482, 89110.109375], [231.210464, 45778.011719], [233.190979, 23415.357422], [238.144302, 36298.074219], [240.158981, 64395.480469], [241.194763, 126777.921875], [243.209702, 37407.121094], [245.18956, 68763.179688], [245.227219, 24583.095703], [252.158585, 95300.046875], [253.195251, 24227.371094], [254.175201, 53353.277344], [257.223328, 21409.271484], [259.206482, 33709.304688], [266.174286, 51222.902344], [267.211273, 55329.03125], [268.190033, 24823.09375], [280.190674, 51658.765625], [294.206757, 32009.498047], [297.256561, 25326.507812], [299.272064, 29379.376953], [306.205658, 31898.919922], [320.222626, 44016.414062], [323.272827, 673022.9375], [334.235413, 35794.691406], [341.283081, 636015.0625], [416.315308, 623379.6875], [416.358307, 13270.291992], [531.375122, 23126.931641], [559.434204, 25682.216797], [577.382507, 3744395.25], [578.385559, 113056.742188]], "ms2_explained_intensity": 0.8116}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.384000", "EXACTMASS": "576.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O7/c1-19(7-12-27(35)33-18-29(38)39)23-10-11-24-22-9-8-20-17-21(34-26(30(40)41)5-4-6-28(36)37)13-15-31(20,2)25(22)14-16-32(23,24)3/h19-26,34H,4-18H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357577", "EXTRACTSCAN": "489", "SCANS": "149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "149", "FORMULA": "C32H52N2O7", "INCHIAUX": "SVYDANOCKWOZKR-WBIOGNINSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-3910040000-54cf597ad1a047ecfead"}, "peaks": [[53.51759, 6442.543945], [55.05505, 14407.594727], [61.270309, 6018.086426], [61.99152, 6329.258301], [64.150337, 13227.15332], [64.153763, 46643.457031], [67.055023, 17966.849609], [69.070671, 11447.629883], [74.097137, 17199.212891], [76.039993, 93511.9375], [79.054703, 22432.050781], [81.07048, 64577.714844], [82.065758, 6919.092773], [83.086082, 16437.697266], [85.06543, 10882.429688], [88.039871, 6971.380371], [88.3927, 6980.064941], [91.054733, 11599.282227], [92.550362, 67915.132812], [92.556534, 10385.805664], [93.070236, 54163.824219], [95.08593, 84492.46875], [98.060493, 108368.59375], [98.096817, 21520.845703], [100.076149, 10024.191406], [102.055092, 9333.198242], [105.070099, 39740.667969], [107.085854, 85681.375], [109.101341, 67163.054688], [112.076233, 7749.989746], [116.070732, 50293.582031], [119.08577, 45884.507812], [121.101227, 95551.25], [121.84449, 7261.932129], [123.080147, 9940.97168], [123.117157, 28487.517578], [125.095932, 7473.977539], [126.091812, 20262.021484], [128.070999, 11966.430664], [131.085663, 26754.365234], [133.101166, 72243.171875], [135.116776, 131135.015625], [143.073639, 11359.703125], [144.065704, 130801.710938], [144.080505, 25836.175781], [144.102219, 25762.658203], [145.101089, 45460.449219], [146.06015, 16681.40625], [147.116516, 71719.0], [149.095856, 9405.410156], [149.132629, 84450.46875], [151.111969, 17754.230469], [156.08107, 11474.550781], [156.137726, 12030.594727], [157.100723, 17565.660156], [158.08136, 32547.068359], [159.116745, 73151.078125], [161.132294, 59730.992188], [162.075821, 254546.546875], [163.111252, 40302.636719], [163.148041, 44846.757812], [171.11734, 14364.194336], [172.097046, 10865.751953], [173.132355, 41543.964844], [175.111649, 9843.488281], [175.148209, 24434.03125], [177.127243, 73696.75], [177.164291, 19350.783203], [185.132385, 23048.25], [187.147964, 38714.046875], [189.163681, 35326.339844], [191.143173, 30348.099609], [194.267242, 6812.602051], [199.148499, 17915.248047], [201.164124, 22040.890625], [203.180267, 26325.974609], [204.066483, 8950.142578], [205.159042, 15196.294922], [213.163071, 40773.167969], [215.179779, 23030.402344], [217.195663, 17483.009766], [219.174255, 9639.719727], [227.179276, 28375.054688], [229.19458, 10465.461914], [231.174576, 15369.762695], [231.210678, 9316.485352], [238.144363, 10320.873047], [240.160751, 12698.475586], [241.195709, 25825.796875], [245.189941, 18214.035156], [252.159149, 15413.602539], [323.273132, 86926.15625], [334.237061, 8175.40625], [341.282776, 61497.160156], [414.371918, 11606.90918], [415.375885, 37502.488281], [416.31546, 46677.558594], [437.37677, 10871.155273], [502.335785, 10026.311523], [531.37085, 11856.058594], [559.340698, 38573.476562], [577.383484, 905167.0625], [577.476807, 77037.28125]], "ms2_explained_intensity": 0.7225}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "583.410000", "EXACTMASS": "582.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C35H54N2O5/c1-22(5-12-32(39)37-21-33(40)41)27-9-10-28-26-8-7-24-20-25(13-16-34(24,2)29(26)14-17-35(27,28)3)36-18-15-23-6-11-30(38)31(19-23)42-4/h6,11,19,22,24-29,36,38H,5,7-10,12-18,20-21H2,1-4H3,(H,37,39)(H,40,41)/t22-,24-,25?,26+,27-,28+,29+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357578", "EXTRACTSCAN": "490", "SCANS": "150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "150", "FORMULA": "C35H54N2O5", "INCHIAUX": "YHEAXNYMXJIYRT-ZMMQGROXSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][N][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][=C][C][=C][Ring2][Ring2][#Branch1][O]", "SPLASH": "splash10-0f89-1900040000-9cb3f6676d0c22f5d30f"}, "peaks": [[55.054981, 264450.8125], [55.985401, 111621.367188], [63.73698, 121488.71875], [64.819527, 301757.6875], [64.823181, 2047741.75], [65.039436, 133644.296875], [67.05481, 550307.375], [73.262108, 116142.304688], [76.039993, 1667920.875], [79.054764, 410379.84375], [81.066849, 142183.84375], [81.070518, 1429265.625], [83.085953, 425611.1875], [85.064957, 136168.890625], [91.054764, 2244750.0], [92.547531, 226453.421875], [92.553833, 676640.375], [93.070351, 1094968.625], [93.56324, 126197.96875], [95.04985, 687331.4375], [95.085892, 1775031.625], [105.070221, 750331.3125], [107.079041, 198875.0], [107.085823, 1904383.625], [108.470734, 125259.257812], [109.064728, 197202.265625], [109.101433, 1540373.625], [113.032806, 130556.71875], [119.049187, 3052617.75], [119.085693, 831880.75], [121.101288, 2064455.0], [123.080406, 381709.6875], [123.116913, 386110.125], [129.069885, 183771.546875], [131.059937, 120726.640625], [131.085373, 567294.0625], [133.101227, 1366941.0], [135.116745, 2186461.75], [136.051407, 358535.21875], [137.060013, 244805.5], [137.13269, 141546.9375], [138.091156, 196535.78125], [143.085831, 202127.546875], [145.100998, 1084208.75], [145.849716, 135317.890625], [147.116638, 1420189.875], [149.095871, 277751.125], [149.132355, 1528899.25], [151.075211, 32185766.0], [151.111145, 408828.90625], [152.078735, 132237.40625], [157.101303, 426400.25], [158.080978, 712091.3125], [159.116577, 1585634.375], [160.321884, 121165.671875], [161.13237, 985643.1875], [163.11142, 789255.75], [163.147766, 1166750.125], [164.723083, 124104.742188], [165.127533, 253372.9375], [168.086914, 167682.40625], [168.089279, 86696.96875], [168.101593, 4302984.5], [171.11705, 277933.46875], [172.096649, 238250.234375], [173.13205, 604750.5625], [174.86937, 136368.53125], [175.11113, 121110.921875], [175.148453, 576687.125], [177.12709, 1936223.875], [177.163574, 493016.9375], [179.142853, 196083.859375], [185.132568, 246602.46875], [186.112228, 176162.796875], [187.147919, 538288.5625], [189.163773, 743169.5], [191.142487, 742939.625], [199.148331, 367244.0], [201.162643, 657479.5625], [203.14183, 211095.890625], [203.178818, 627511.25], [205.158432, 343175.96875], [213.162842, 762560.875], [215.179794, 513184.5], [217.194778, 299913.96875], [219.174911, 254177.203125], [226.144348, 205120.109375], [227.178604, 679666.375], [231.174042, 601468.6875], [233.190903, 209897.75], [240.159042, 175965.625], [241.194687, 492708.09375], [243.210175, 147583.765625], [245.1875, 267482.4375], [252.158936, 384728.25], [259.208496, 185059.484375], [280.18988, 141266.15625], [323.272614, 1430726.75], [341.283386, 1613260.375], [416.315094, 1143272.625], [418.635956, 138662.609375], [447.267975, 170996.625], [583.409607, 37106348.0], [583.599976, 244086.109375], [584.411377, 1279639.125]], "ms2_explained_intensity": 0.6771}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "583.410000", "EXACTMASS": "582.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C35H54N2O5/c1-22(5-12-32(39)37-21-33(40)41)27-9-10-28-26-8-7-24-20-25(13-16-34(24,2)29(26)14-17-35(27,28)3)36-18-15-23-6-11-30(38)31(19-23)42-4/h6,11,19,22,24-29,36,38H,5,7-10,12-18,20-21H2,1-4H3,(H,37,39)(H,40,41)/t22-,24-,25?,26+,27-,28+,29+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357579", "EXTRACTSCAN": "491", "SCANS": "151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "151", "FORMULA": "C35H54N2O5", "INCHIAUX": "YHEAXNYMXJIYRT-ZMMQGROXSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][N][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][=C][C][=C][Ring2][Ring2][#Branch1][O]", "SPLASH": "splash10-0ue9-1900030000-0640d539de2b79471e84"}, "peaks": [[52.267448, 4909.436035], [55.01857, 8853.201172], [55.05513, 45545.179688], [64.81942, 30527.132812], [64.823181, 274452.15625], [64.934341, 5665.404785], [65.039268, 9813.791016], [67.054977, 117912.578125], [69.070633, 49738.070312], [73.971741, 5359.828613], [75.228188, 4957.172852], [76.039978, 395824.375], [77.039146, 13508.957031], [79.054787, 98267.96875], [81.070473, 341066.75], [83.049561, 8233.59668], [83.086143, 108979.539062], [85.065208, 26963.427734], [91.054703, 491458.21875], [92.552094, 42278.347656], [93.064331, 12551.318359], [93.070351, 306448.65625], [93.075539, 5183.814941], [95.049637, 124894.078125], [95.085953, 449107.28125], [95.091278, 8454.057617], [97.065071, 26986.697266], [97.101547, 29974.902344], [98.060127, 6577.485352], [103.054581, 9262.882812], [105.070213, 240436.25], [107.0858, 471374.78125], [107.091949, 6832.503906], [108.056747, 6342.387695], [109.064857, 35768.152344], [109.101433, 334720.75], [109.107521, 4324.696777], [111.08075, 44895.78125], [111.11689, 11869.323242], [112.075928, 35563.824219], [114.055382, 8348.729492], [115.055107, 5422.164062], [117.07, 39172.027344], [119.049278, 548140.1875], [119.056343, 5895.390625], [119.06179, 10525.125977], [119.08567, 260353.09375], [119.094391, 9929.748047], [120.080589, 16832.783203], [121.064842, 25781.65625], [121.101273, 471553.34375], [122.942337, 5039.844727], [123.073547, 6492.556152], [123.080521, 79722.976562], [123.116837, 104797.476562], [125.095787, 24187.039062], [126.091347, 9296.044922], [129.069794, 15658.913086], [130.049728, 6577.026855], [130.065369, 43677.066406], [131.06897, 10537.962891], [131.085571, 126891.257812], [132.080902, 54820.523438], [133.10112, 326441.71875], [133.109283, 4034.457764], [134.059296, 7542.520996], [134.096359, 35766.898438], [135.080521, 33061.347656], [135.11673, 517950.34375], [136.051682, 101485.40625], [137.05954, 83958.25], [137.095947, 41870.371094], [137.132233, 24858.755859], [138.090988, 29376.306641], [139.110947, 10652.757812], [140.070984, 6204.937012], [142.048996, 5746.271484], [143.08551, 49030.890625], [144.092789, 10923.946289], [145.101013, 227766.3125], [145.849426, 7966.793945], [147.116669, 314217.0625], [149.095963, 60280.222656], [149.132355, 357920.875], [149.144424, 13755.482422], [150.091965, 8441.301758], [151.075195, 5160906.5], [151.09996, 34781.035156], [151.111237, 80552.023438], [151.122925, 7937.974121], [151.147552, 10448.597656], [152.078613, 30621.390625], [152.106812, 16575.568359], [156.064987, 13311.000977], [157.101044, 102591.359375], [158.081055, 160794.96875], [158.094711, 11695.358398], [159.103058, 11116.52832], [159.116653, 311122.5625], [161.095886, 16640.111328], [161.118622, 12703.462891], [161.132248, 261941.859375], [163.111465, 161091.6875], [163.147827, 225604.40625], [165.127426, 53644.738281], [165.163742, 7725.203613], [166.086182, 33327.417969], [166.122116, 11083.802734], [168.086487, 9555.862305], [168.101685, 419619.25], [169.10202, 8724.229492], [171.116669, 86709.859375], [172.096695, 50527.453125], [173.132263, 156836.015625], [175.111938, 29003.576172], [175.147903, 142030.984375], [177.127167, 415202.3125], [177.162964, 86745.9375], [179.142929, 41813.59375], [183.116974, 8158.418945], [184.09639, 21109.246094], [185.132095, 95743.4375], [186.112015, 18671.78125], [187.147888, 156329.28125], [189.127197, 28410.455078], [189.163452, 137662.21875], [191.142776, 132015.8125], [191.179413, 13722.063477], [193.159454, 17182.964844], [197.132553, 16865.425781], [198.111786, 13883.107422], [198.140381, 6755.666992], [199.147858, 90812.726562], [200.127914, 15464.773438], [201.163361, 101919.054688], [202.086136, 19017.511719], [203.089935, 12694.148438], [203.142853, 27842.267578], [203.179138, 104515.976562], [205.158569, 44596.667969], [206.154449, 7853.110352], [211.148514, 16223.290039], [212.12648, 12700.322266], [213.163406, 156650.1875], [215.179153, 101326.984375], [217.158264, 27875.841797], [217.194626, 61127.605469], [219.174423, 26138.634766], [224.127625, 16000.161133], [226.143433, 26147.095703], [227.179062, 104408.226562], [229.194733, 49542.003906], [231.174591, 65829.585938], [231.210403, 25758.371094], [233.189957, 28663.597656], [238.143585, 20184.601562], [239.179214, 13049.755859], [240.159119, 31718.291016], [241.194641, 105084.304688], [243.210434, 34273.167969], [245.189621, 39519.832031], [245.226669, 12609.881836], [252.158218, 43521.617188], [253.194458, 11632.261719], [254.174606, 18758.558594], [255.211304, 9344.754883], [257.225555, 12251.623047], [259.204956, 21205.021484], [266.175201, 17360.667969], [267.210083, 26877.029297], [280.190674, 12482.96582], [281.227295, 14510.427734], [283.239532, 6905.904785], [285.222412, 7861.534668], [294.203979, 7532.416992], [297.25824, 13191.378906], [299.240204, 10330.280273], [299.273987, 18561.277344], [306.206787, 9415.019531], [313.28894, 9176.552734], [323.241821, 5210.074707], [323.272858, 251192.8125], [334.236206, 14951.053711], [341.283508, 195112.328125], [370.310486, 12664.344727], [416.316101, 91913.625], [433.341949, 55305.671875], [445.342285, 22008.269531], [456.273804, 7839.618164], [481.30603, 11048.457031], [508.37738, 13820.275391], [565.397461, 23698.152344], [583.409668, 4865512.5], [583.601257, 34048.621094], [584.413757, 100099.6875]], "ms2_explained_intensity": 0.7683}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "610.384000", "EXACTMASS": "609.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O6/c1-21(4-13-30(39)36-19-31(40)41)27-11-12-28-26-10-7-23-18-25(14-16-34(23,2)29(26)15-17-35(27,28)3)38-24-8-5-22(6-9-24)33(44)37-20-32(42)43/h5-6,8-9,21,23,25-29,38H,4,7,10-20H2,1-3H3,(H,36,39)(H,37,44)(H,40,41)(H,42,43)/t21-,23-,25?,26+,27-,28+,29+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357580", "EXTRACTSCAN": "492", "SCANS": "152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "152", "FORMULA": "C35H51N3O6", "INCHIAUX": "DSCYAOLGBPSTRN-JHXDXTIBSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00y0-1912130000-cedb73d92abd462068c5"}, "peaks": [[51.351601, 2696.362549], [52.374649, 2966.668701], [53.14761, 3812.084717], [55.0187, 3119.281738], [55.055092, 3224.744629], [57.482288, 18365.302734], [59.480591, 2756.563477], [59.48325, 7201.706055], [60.709179, 3168.246582], [63.193211, 2951.16333], [67.054817, 10272.504883], [76.039787, 11711.859375], [79.05468, 6781.61084], [81.07045, 29137.662109], [83.086113, 8126.227051], [84.044853, 8505.055664], [85.065193, 7642.283203], [91.054733, 7790.36377], [92.049896, 12047.4375], [92.547722, 5003.396973], [92.55397, 18606.109375], [93.070343, 22358.753906], [94.065292, 7814.856445], [95.086021, 40692.042969], [105.070084, 19722.097656], [106.065224, 14669.113281], [107.0858, 42707.476562], [109.101433, 30500.988281], [110.060387, 9865.000977], [111.080132, 5068.78418], [111.473259, 3003.260986], [112.039429, 25036.123047], [112.075912, 75574.195312], [114.05497, 27023.203125], [114.091087, 6663.643066], [115.53212, 3277.788574], [117.070168, 3967.357422], [119.085663, 24393.300781], [120.044479, 293871.53125], [120.05172, 3589.708984], [120.056976, 4557.227539], [121.101334, 29599.132812], [122.909081, 3173.037598], [123.080276, 4460.930664], [123.116753, 9036.566406], [127.667374, 3958.095703], [130.065079, 9142.735352], [131.085205, 9210.292969], [132.043655, 6409.277832], [133.100876, 31542.568359], [135.01915, 3774.602295], [135.116577, 49001.800781], [138.054794, 129262.351562], [142.08638, 3495.695312], [143.085129, 5939.624023], [145.100876, 25757.214844], [146.059601, 9842.317383], [147.116684, 30872.896484], [149.095779, 3602.56665], [149.132187, 32749.296875], [150.054581, 7860.721191], [157.100662, 8552.401367], [158.081055, 3783.886963], [158.095856, 4292.831543], [159.116592, 32765.378906], [161.132065, 31416.626953], [163.111511, 7927.358887], [163.147263, 19663.167969], [165.126511, 5826.919434], [171.116333, 6928.230957], [173.132172, 13743.805664], [175.147659, 17990.058594], [177.12706, 23310.943359], [177.162872, 8238.764648], [185.132843, 7632.760254], [187.148575, 18804.691406], [189.163574, 17008.105469], [191.142853, 8014.831543], [193.797852, 3368.244873], [195.075989, 15408.740234], [199.148132, 12689.451172], [201.163559, 13580.547852], [202.085922, 5649.516113], [203.179123, 11464.438477], [211.14772, 3236.792969], [213.163101, 29453.152344], [215.179138, 13209.560547], [217.19516, 7350.061035], [227.179489, 16304.901367], [229.194839, 7887.246094], [231.174225, 5983.853516], [234.185608, 4323.834473], [237.247101, 3515.946533], [241.194702, 15115.631836], [255.210098, 4676.921387], [297.257416, 26816.257812], [299.272614, 4923.682617], [307.181061, 3815.140869], [311.958221, 3554.918213], [323.272766, 84356.070312], [341.283417, 87878.421875], [358.335541, 3413.026367], [370.309967, 39023.105469], [377.619537, 4326.960938], [398.30481, 136472.78125], [399.311859, 4061.473877], [445.356476, 42899.175781], [459.334259, 18094.810547], [460.321106, 25314.6875], [463.366119, 10376.950195], [466.935272, 3572.306641], [473.349426, 5889.876953], [478.330994, 78888.851562], [489.346619, 4826.087891], [491.362244, 4132.578613], [517.341797, 373463.3125], [517.404114, 5645.489746], [517.422913, 8877.407227], [535.269348, 6177.238281], [535.35199, 135568.453125], [546.881104, 3615.161865], [553.359924, 4846.12793], [583.26062, 3521.150635], [610.364258, 4452.46875]], "ms2_explained_intensity": 0.9549}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "610.385000", "EXACTMASS": "609.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O6/c1-21(4-13-30(39)36-19-31(40)41)27-11-12-28-26-10-7-23-18-25(14-16-34(23,2)29(26)15-17-35(27,28)3)38-24-8-5-22(6-9-24)33(44)37-20-32(42)43/h5-6,8-9,21,23,25-29,38H,4,7,10-20H2,1-3H3,(H,36,39)(H,37,44)(H,40,41)(H,42,43)/t21-,23-,25?,26+,27-,28+,29+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357581", "EXTRACTSCAN": "493", "SCANS": "153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "153", "FORMULA": "C35H51N3O6", "INCHIAUX": "DSCYAOLGBPSTRN-JHXDXTIBSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00dr-1912020000-5c842c636a703dbf5ea0"}, "peaks": [[53.14756, 167027.4375], [55.054958, 120824.65625], [57.482121, 154142.015625], [59.483509, 695058.8125], [65.039284, 356946.875], [67.054901, 605381.6875], [68.050262, 127803.984375], [69.07048, 173997.75], [72.35817, 70115.75], [76.039864, 1038993.0], [78.197052, 79596.695312], [79.05484, 297582.25], [81.066063, 113376.007812], [81.070427, 1184041.625], [83.086037, 340000.90625], [84.04493, 213152.6875], [85.065407, 475698.78125], [85.069588, 78755.546875], [91.054787, 235366.03125], [92.049942, 1308332.25], [92.549942, 475105.15625], [93.070297, 873725.3125], [94.065498, 234760.8125], [95.086014, 1634537.625], [97.10173, 121529.757812], [105.070236, 730150.75], [106.06543, 243544.234375], [107.085747, 1765043.875], [109.101387, 1236811.5], [110.060249, 710433.625], [111.080742, 114697.492188], [112.039574, 1439762.25], [112.075897, 2577834.25], [114.055008, 1105014.5], [114.091438, 98095.703125], [117.070824, 114280.140625], [119.085503, 769948.25], [120.044487, 28696398.0], [120.062134, 149047.078125], [121.047943, 132297.78125], [121.101311, 1825909.0], [123.080322, 177885.0], [123.116814, 572120.875], [125.09568, 88516.015625], [129.069229, 81716.429688], [131.085464, 497314.6875], [133.101074, 1274601.875], [135.116776, 2189952.25], [137.095566, 170795.21875], [137.132614, 118398.835938], [138.044083, 100893.320312], [138.054825, 3749060.0], [143.085785, 192683.109375], [145.100861, 810724.5625], [147.116714, 1512156.0], [149.070862, 337715.625], [149.096222, 158120.171875], [149.132401, 1687176.25], [150.054642, 158142.453125], [151.111725, 257728.953125], [157.100769, 339614.53125], [158.081116, 217672.515625], [159.116653, 1341001.5], [161.132355, 1530649.625], [163.111603, 441895.34375], [163.147476, 929424.25], [165.127335, 170902.765625], [171.116867, 309454.96875], [173.13266, 810417.6875], [175.147751, 712294.8125], [176.07048, 238763.015625], [177.127258, 1226677.375], [177.162781, 528603.625], [179.142365, 145461.59375], [180.138092, 114652.984375], [185.132294, 325445.6875], [186.701477, 99049.929688], [187.148087, 701459.1875], [189.163376, 656570.0625], [191.143066, 396143.40625], [194.153824, 106662.96875], [195.076355, 3585887.75], [199.14798, 476931.6875], [201.163376, 756498.3125], [203.17984, 605083.3125], [205.158798, 236434.4375], [206.154907, 92766.195312], [213.163162, 989725.375], [215.179337, 824007.125], [217.159195, 117560.460938], [217.195663, 346765.21875], [219.173294, 126945.789062], [226.144119, 128533.367188], [227.178726, 748612.625], [229.194977, 375604.78125], [231.173904, 192141.46875], [231.211548, 101254.234375], [233.190063, 104304.484375], [241.194565, 513007.34375], [243.210983, 251208.46875], [245.189468, 173606.078125], [252.159348, 113140.820312], [253.195267, 153898.03125], [255.210556, 214278.90625], [267.211639, 262668.875], [288.232117, 116448.132812], [297.256714, 918946.6875], [299.273254, 199422.90625], [313.288269, 123023.554688], [321.904022, 92899.921875], [323.272766, 4285296.0], [324.277008, 112094.03125], [340.633301, 109530.765625], [341.283356, 4420629.5], [342.285431, 112482.578125], [353.28418, 109314.859375], [370.309631, 2075958.5], [398.304962, 7241065.0], [398.359589, 147074.34375], [399.305206, 146995.5625], [416.31427, 422735.03125], [437.389648, 92419.296875], [445.356964, 512560.28125], [460.319489, 624004.375], [478.330933, 4194510.0], [478.400116, 155039.8125], [489.34552, 453546.1875], [491.364685, 105933.007812], [517.26416, 95005.078125], [517.342407, 3703293.75], [517.40387, 82484.835938], [535.352295, 12883748.0], [535.437927, 224439.328125], [536.352112, 516130.6875], [553.362793, 1086704.75]], "ms2_explained_intensity": 0.9717}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "632.366000", "EXACTMASS": "609.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O6/c1-21(4-13-30(39)36-19-31(40)41)27-11-12-28-26-10-7-23-18-25(14-16-34(23,2)29(26)15-17-35(27,28)3)38-24-8-5-22(6-9-24)33(44)37-20-32(42)43/h5-6,8-9,21,23,25-29,38H,4,7,10-20H2,1-3H3,(H,36,39)(H,37,44)(H,40,41)(H,42,43)/t21-,23-,25?,26+,27-,28+,29+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357582", "EXTRACTSCAN": "494", "SCANS": "154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "154", "FORMULA": "C35H51N3O6", "INCHIAUX": "DSCYAOLGBPSTRN-JHXDXTIBSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-001i-1500119000-7a8313fb58b04ad771f1"}, "peaks": [[59.020859, 2734.540283], [64.317078, 2864.279541], [67.054741, 3851.371582], [70.258659, 5271.548828], [70.262787, 28910.826172], [81.070427, 6279.065918], [83.086037, 2988.477539], [85.064949, 3551.739502], [92.049881, 9100.533203], [92.548119, 9794.509766], [92.554642, 13618.668945], [93.070442, 5849.315918], [95.085716, 10166.981445], [97.703499, 2881.497314], [103.332558, 3872.62793], [106.065826, 4813.957031], [107.085732, 11380.435547], [107.905487, 3514.635742], [109.10144, 5227.130859], [110.060341, 6531.546875], [112.039612, 3329.397949], [112.075661, 7599.582031], [114.055397, 8769.051758], [119.08596, 3330.992188], [120.044487, 122695.546875], [121.101067, 10611.088867], [130.06517, 3236.376953], [131.085266, 4725.72998], [133.101181, 5495.417969], [135.116821, 11278.042969], [138.055038, 18326.732422], [145.100571, 5586.83252], [147.11702, 8524.443359], [149.132141, 10055.240234], [159.117065, 7249.621094], [161.132706, 10138.228516], [163.148224, 3616.066406], [173.070602, 8048.710938], [173.132782, 4065.012939], [177.127045, 5449.422363], [202.088257, 4194.946777], [203.179916, 3715.724854], [217.160034, 3497.171143], [219.076706, 5181.530762], [227.178909, 6397.391113], [307.841339, 4030.551758], [323.273041, 12115.981445], [341.283691, 10975.702148], [398.306366, 12005.329102], [414.372528, 14992.378906], [460.321503, 10459.386719], [478.32959, 30831.980469], [499.327972, 17913.335938], [513.340698, 4648.559082], [517.340149, 9565.566406], [535.349609, 6020.26416], [557.333435, 62470.503906], [632.365784, 519475.40625]], "ms2_explained_intensity": 0.4781}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "632.369000", "EXACTMASS": "609.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O6/c1-21(4-13-30(39)36-19-31(40)41)27-11-12-28-26-10-7-23-18-25(14-16-34(23,2)29(26)15-17-35(27,28)3)38-24-8-5-22(6-9-24)33(44)37-20-32(42)43/h5-6,8-9,21,23,25-29,38H,4,7,10-20H2,1-3H3,(H,36,39)(H,37,44)(H,40,41)(H,42,43)/t21-,23-,25?,26+,27-,28+,29+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357583", "EXTRACTSCAN": "495", "SCANS": "155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "155", "FORMULA": "C35H51N3O6", "INCHIAUX": "DSCYAOLGBPSTRN-JHXDXTIBSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-001i-1210009000-9f3dc20efe37583e04a3"}, "peaks": [[62.34066, 2607.634277], [69.324753, 2836.443359], [70.262657, 7084.834473], [70.26796, 9582.572266], [79.018158, 5591.17627], [80.026627, 3021.007568], [80.545113, 2789.952148], [83.320999, 3185.395508], [92.554047, 11498.886719], [120.04438, 8311.891602], [121.101242, 4146.474121], [130.065079, 10468.766602], [131.068481, 3007.41333], [138.055206, 5268.680176], [147.11673, 4247.410645], [158.096542, 3247.664795], [159.116074, 3502.689697], [167.00827, 8888.617188], [178.107544, 3463.724365], [185.567322, 3210.821533], [202.084885, 5204.014648], [206.328674, 3038.771973], [211.034515, 13634.587891], [217.103394, 7632.026367], [217.631363, 3347.01123], [231.334061, 3558.575195], [323.74173, 3134.303223], [345.868317, 4219.751953], [356.36734, 3382.275146], [485.264496, 3670.707764], [499.327667, 16040.339844], [513.341492, 4750.1875], [528.15387, 4065.237549], [542.338074, 5646.836426], [557.332458, 14303.098633], [632.379456, 127818.9375], [632.395996, 131178.171875]], "ms2_explained_intensity": 0.3006}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "636.400000", "EXACTMASS": "635.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O6/c1-21(4-11-33(42)39-20-34(43)44)28-8-9-29-26-7-5-23-17-24(12-14-36(23,2)30(26)13-15-37(28,29)3)40-32(35(45)46)16-22-19-38-31-10-6-25(41)18-27(22)31/h6,10,18-19,21,23-24,26,28-30,32,38,40-41H,4-5,7-9,11-17,20H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)/t21-,23-,24?,26+,28-,29+,30+,32+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357584", "EXTRACTSCAN": "496", "SCANS": "156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "156", "FORMULA": "C37H53N3O6", "INCHIAUX": "FDXUQIAYLJFFHJ-ZHCZAQTBSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0udr-1950001000-a39a5c6c1cda4eb5ba6d"}, "peaks": [[51.503658, 75006.5625], [53.039581, 76453.71875], [55.054932, 168258.265625], [60.399361, 81511.101562], [67.054787, 392510.46875], [69.070312, 214267.890625], [70.711029, 624503.1875], [76.036133, 148060.734375], [76.039978, 1569583.75], [79.054703, 404182.8125], [81.070503, 1217147.75], [83.085892, 366915.0], [84.442703, 91722.335938], [85.064987, 96905.34375], [86.531776, 89883.65625], [91.054573, 400053.78125], [92.551079, 550903.5625], [93.070374, 973774.5625], [95.086014, 1690274.5], [97.065536, 190641.578125], [105.070374, 887890.3125], [105.774139, 96583.15625], [106.065331, 177030.875], [106.552193, 83244.921875], [107.085777, 1607244.375], [109.065086, 154490.875], [109.101593, 1254854.0], [110.4533, 92762.171875], [111.080406, 215763.625], [112.075798, 154232.28125], [115.054337, 194816.15625], [117.069931, 209863.953125], [119.078423, 129211.046875], [119.085617, 1008191.875], [120.080643, 150075.0], [121.101196, 1829866.5], [123.080399, 220901.125], [123.116821, 460202.9375], [123.582413, 92663.632812], [125.09597, 115268.125], [131.048691, 156719.953125], [131.085907, 601997.875], [132.080521, 402269.5], [133.052002, 166561.859375], [133.101242, 1311961.375], [134.059982, 2488014.0], [135.079895, 181334.953125], [135.107391, 165728.78125], [135.116806, 2386570.0], [137.09581, 184441.0], [143.075058, 99552.835938], [143.085938, 272031.5625], [145.101059, 1121300.75], [146.060043, 343157.1875], [147.116608, 1332799.875], [148.075592, 6552440.0], [149.095795, 175442.84375], [149.132416, 1578093.75], [151.111908, 268725.59375], [157.10083, 317189.84375], [158.060028, 718132.8125], [158.080765, 631817.25], [159.067459, 272889.09375], [159.116653, 1495388.0], [160.075577, 2289427.5], [161.132141, 1370423.75], [162.054779, 10447560.0], [163.111481, 618955.5], [163.147797, 850607.5], [165.127441, 332990.34375], [171.116333, 352547.28125], [172.096237, 165293.609375], [173.132355, 871544.0], [175.086197, 670859.125], [175.111191, 169820.78125], [175.148193, 746381.75], [177.12709, 1513174.125], [177.163635, 438441.5], [179.14267, 184695.828125], [185.132339, 425188.8125], [186.055069, 1017116.125], [187.148315, 805839.5625], [189.126785, 128849.0], [189.163559, 582634.5625], [191.142593, 575471.0], [199.147659, 266064.875], [201.163849, 625185.9375], [203.179626, 275261.21875], [204.065369, 23466414.0], [205.068069, 170580.921875], [205.15744, 235866.28125], [212.128235, 140273.375], [213.163116, 705761.625], [215.17952, 483191.09375], [217.15831, 210164.9375], [217.194504, 387881.59375], [219.175262, 145494.921875], [221.059402, 130711.203125], [221.069778, 217159.875], [221.091827, 5885624.5], [226.145004, 212785.703125], [227.179611, 492858.4375], [229.194977, 223796.09375], [231.173996, 291732.15625], [231.211258, 121405.460938], [238.142853, 234831.5625], [240.159271, 190349.046875], [241.193878, 466600.21875], [243.210846, 168733.03125], [245.189682, 320675.375], [252.159271, 346321.65625], [254.176071, 129296.25], [259.203491, 126028.164062], [267.210815, 157406.0625], [280.190399, 186405.234375], [294.207764, 132499.09375], [321.259338, 123798.765625], [323.273254, 1870847.75], [339.266876, 244955.734375], [341.283173, 1801136.75], [345.795624, 111722.9375], [414.300201, 513052.3125], [416.314819, 1763744.75], [433.340515, 213232.453125], [489.331085, 1904167.375], [489.393372, 77167.03125], [619.364807, 150854.234375], [636.399353, 11812796.0], [637.405396, 291807.6875], [657.773499, 107206.476562]], "ms2_explained_intensity": 0.8796}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "636.400000", "EXACTMASS": "635.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O6/c1-21(4-11-33(42)39-20-34(43)44)28-8-9-29-26-7-5-23-17-24(12-14-36(23,2)30(26)13-15-37(28,29)3)40-32(35(45)46)16-22-19-38-31-10-6-25(41)18-27(22)31/h6,10,18-19,21,23-24,26,28-30,32,38,40-41H,4-5,7-9,11-17,20H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)/t21-,23-,24?,26+,28-,29+,30+,32+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357585", "EXTRACTSCAN": "497", "SCANS": "157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "157", "FORMULA": "C37H53N3O6", "INCHIAUX": "FDXUQIAYLJFFHJ-ZHCZAQTBSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0udr-1950102000-a341603609cdfa70a449"}, "peaks": [[54.236931, 76925.515625], [54.370049, 79199.390625], [55.054981, 118887.484375], [67.054764, 292553.9375], [69.070427, 124977.71875], [70.710907, 754965.8125], [76.036293, 123727.132812], [76.03994, 1390877.875], [79.05452, 286416.5625], [81.070534, 985420.1875], [83.085823, 271136.0625], [85.065117, 151125.953125], [91.054413, 388914.90625], [92.549118, 336411.125], [92.555328, 199692.75], [93.070396, 733628.75], [95.085983, 1297579.875], [97.065063, 162353.984375], [103.054527, 110768.203125], [105.070107, 728364.375], [107.0858, 1482887.875], [109.101288, 1260176.625], [111.080406, 228856.046875], [112.075981, 183986.40625], [116.710693, 110049.03125], [119.085419, 777115.25], [120.080887, 105222.617188], [121.093079, 136720.234375], [121.101303, 1436990.5], [121.667648, 91741.492188], [123.080002, 203580.984375], [123.116791, 383773.8125], [131.085419, 325209.28125], [132.080414, 232796.78125], [133.05188, 160362.265625], [133.100891, 1033225.0625], [134.059845, 1747286.875], [135.116653, 1820873.0], [137.095932, 179122.46875], [137.133118, 166518.359375], [139.082764, 88031.554688], [142.076538, 101440.703125], [143.085114, 147125.0], [145.101242, 909134.4375], [146.059525, 182232.5625], [147.116547, 988659.75], [148.0755, 7104438.5], [149.095474, 281936.40625], [149.13237, 1437257.875], [151.111847, 399162.625], [157.100739, 372798.0625], [158.059921, 427637.875], [158.080597, 599223.5], [159.067642, 256547.296875], [159.116547, 1259411.0], [160.039734, 123894.210938], [160.075333, 1599607.0], [161.13208, 1042871.625], [162.054688, 7303346.0], [163.111618, 616083.75], [163.147385, 730622.8125], [165.127121, 193769.015625], [170.573212, 88789.34375], [171.116302, 250325.34375], [172.095917, 112586.921875], [173.132355, 543259.25], [175.086533, 465768.40625], [175.11142, 108200.179688], [175.147446, 533826.375], [177.127274, 1085434.375], [177.16362, 293419.8125], [179.14328, 204066.171875], [185.132324, 436670.53125], [186.054794, 691346.875], [187.147568, 562186.875], [189.163651, 508643.59375], [191.142517, 378952.875], [199.147812, 291328.5625], [201.163467, 459368.59375], [203.178665, 391097.4375], [204.065277, 18743404.0], [205.15834, 190875.171875], [210.111954, 169258.53125], [212.127975, 115346.875], [213.163254, 757282.6875], [215.179474, 292359.875], [217.195175, 254958.859375], [219.174347, 147876.84375], [221.091782, 3212348.75], [226.144302, 143849.140625], [227.179443, 515462.96875], [229.194595, 267300.78125], [231.174286, 298091.34375], [231.210526, 123454.703125], [238.142715, 151571.359375], [240.159805, 132797.21875], [241.194519, 577712.75], [243.210709, 210106.734375], [245.190414, 196322.375], [251.613297, 92405.820312], [252.159149, 194863.6875], [259.20578, 166020.828125], [266.175873, 226661.640625], [267.210693, 194819.96875], [306.206116, 108579.875], [323.273102, 1954357.875], [341.283142, 1532369.875], [414.299896, 196749.234375], [416.314941, 1400513.375], [433.342499, 1551958.75], [445.344025, 216243.328125], [489.332123, 1903898.0], [586.490845, 114824.671875], [590.401062, 214808.484375], [636.399841, 13604587.0]], "ms2_explained_intensity": 0.8466}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O5/c1-21(8-13-28(35)34-20-30(38)39)25-11-12-26-24-10-9-22-19-23(33-18-6-4-5-7-29(36)37)14-16-31(22,2)27(24)15-17-32(25,26)3/h21-27,33H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t21-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357586", "EXTRACTSCAN": "498", "SCANS": "158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "158", "FORMULA": "C32H54N2O5", "INCHIAUX": "SBXADMJBLJYHOY-JDQSWQSFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-006t-2922020000-0e95db4c733c737c5f03"}, "peaks": [[52.83535, 2326.970703], [53.991131, 2302.709229], [57.32106, 2464.682373], [60.823051, 4486.800293], [67.054893, 2829.244629], [76.03994, 36636.113281], [79.054871, 4182.23584], [81.070557, 13996.137695], [83.085991, 4121.824707], [84.504219, 3037.719727], [92.552429, 14862.574219], [93.064438, 3230.169189], [93.070259, 12149.625977], [95.086128, 18481.376953], [105.070084, 10086.904297], [107.085716, 17336.099609], [109.101334, 13284.933594], [111.080879, 3467.818359], [112.075691, 3683.979004], [114.091393, 4908.194824], [119.085587, 12325.288086], [121.101181, 18468.685547], [123.079987, 3918.278076], [131.085159, 9873.509766], [132.101791, 60380.765625], [133.101532, 14658.804688], [135.116776, 23278.443359], [143.085526, 3188.997559], [145.100647, 12244.057617], [147.116516, 15674.249023], [149.132538, 19199.820312], [151.111847, 5165.833984], [157.100677, 4555.351562], [159.092072, 4554.790527], [159.116486, 15177.667969], [160.075226, 3926.149902], [161.13208, 14764.174805], [163.147766, 13262.276367], [171.117081, 6714.212402], [173.131973, 10562.895508], [175.147659, 4842.322266], [177.126633, 14367.87793], [177.163208, 9267.521484], [185.132385, 6907.118164], [187.14798, 9026.946289], [189.16301, 7252.345215], [191.142487, 4622.435547], [199.147614, 4975.5], [201.164154, 6824.575195], [203.179291, 5175.291016], [205.157135, 4772.885254], [213.163406, 15930.417969], [215.17894, 5379.228027], [217.15773, 3586.76709], [217.195236, 3799.715088], [227.178558, 11653.848633], [231.173828, 5474.837891], [241.195053, 7037.424805], [279.752655, 17893.433594], [312.177368, 3185.881348], [323.273346, 46671.617188], [341.283875, 32649.691406], [398.304596, 7348.918457], [414.373962, 7077.308594], [416.313751, 9317.873047], [472.377533, 24200.371094], [501.398773, 3479.344727], [547.410889, 93167.726562]], "ms2_explained_intensity": 0.8259}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O5/c1-21(8-13-28(35)34-20-30(38)39)25-11-12-26-24-10-9-22-19-23(33-18-6-4-5-7-29(36)37)14-16-31(22,2)27(24)15-17-32(25,26)3/h21-27,33H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t21-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357587", "EXTRACTSCAN": "499", "SCANS": "159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "159", "FORMULA": "C32H54N2O5", "INCHIAUX": "SBXADMJBLJYHOY-JDQSWQSFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00si-2924100000-dd3f5074d0c1ebf35962"}, "peaks": [[51.21909, 4968.977539], [55.055012, 6363.162598], [57.07069, 37190.675781], [58.029289, 4895.125488], [67.054817, 21903.121094], [74.097031, 17486.359375], [75.471977, 5610.378418], [76.03997, 521801.625], [76.043777, 4339.690918], [76.044777, 6118.272949], [79.054703, 20061.158203], [81.070534, 63048.199219], [83.086113, 21883.408203], [85.065323, 108901.289062], [87.056053, 30814.988281], [88.705643, 5474.787109], [91.054626, 17274.017578], [92.553261, 32549.478516], [93.070381, 59972.554688], [95.085968, 97852.960938], [100.075691, 5546.193848], [105.070267, 63882.867188], [107.085777, 105537.476562], [109.101402, 71944.664062], [112.039528, 12387.321289], [112.075798, 57234.953125], [114.055077, 16770.064453], [114.091599, 109052.664062], [115.050201, 57908.9375], [117.070053, 18281.775391], [119.085587, 65776.445312], [121.10125, 100944.671875], [123.080704, 5746.053711], [123.11692, 29769.490234], [125.096832, 8431.709961], [128.106903, 5374.467773], [129.069763, 5399.981445], [131.085403, 39471.917969], [132.101822, 796377.3125], [133.050568, 10959.798828], [133.060684, 254088.59375], [133.101166, 84133.570312], [135.116684, 125080.789062], [143.08522, 24259.869141], [145.100876, 67643.890625], [146.060028, 45295.839844], [147.116592, 101954.21875], [149.132339, 77620.203125], [153.127213, 6846.311523], [157.101105, 25952.650391], [158.060715, 7358.706543], [159.116531, 99631.445312], [161.132217, 117965.828125], [161.144913, 8088.729004], [163.147964, 42667.316406], [166.121964, 5777.846191], [171.116104, 35962.179688], [172.075775, 16643.789062], [173.13266, 54689.417969], [175.147903, 49649.035156], [177.127716, 20868.607422], [177.163406, 18504.796875], [182.153519, 6742.085449], [183.116806, 6563.30127], [185.132477, 32289.896484], [185.147781, 6414.870605], [187.147949, 69456.570312], [189.123184, 342526.25], [189.16246, 47656.167969], [191.142654, 9904.254883], [197.133194, 9254.27832], [199.147934, 36197.453125], [201.163742, 63172.160156], [203.178268, 28146.873047], [213.163406, 127522.3125], [215.179031, 77977.726562], [217.158264, 11322.555664], [217.194565, 19420.25], [219.172653, 7188.705078], [225.163101, 9470.693359], [227.17897, 80971.21875], [229.195053, 53564.988281], [231.174103, 21674.917969], [241.194687, 84185.257812], [243.210617, 16054.958984], [245.190353, 11767.296875], [253.194885, 22796.816406], [255.211487, 17345.669922], [257.226044, 10419.274414], [259.204803, 11676.546875], [260.200897, 8893.444336], [267.210541, 32484.265625], [269.226471, 8962.566406], [278.017487, 6117.260254], [278.619263, 6495.266602], [281.223602, 10157.125], [295.241547, 10274.479492], [297.257202, 22408.744141], [321.258545, 6967.251465], [323.242065, 6773.75], [323.272705, 637559.6875], [324.273804, 8744.908203], [339.268921, 14516.389648], [341.250793, 4946.460449], [341.283264, 466172.5625], [370.270477, 5197.789551], [370.309937, 254867.5], [388.320618, 15298.828125], [398.304718, 246241.234375], [416.315338, 658046.3125], [492.312958, 6135.525879], [502.408203, 22224.722656], [529.395081, 12590.823242], [547.347412, 20110.261719], [547.412476, 12772.1875]], "ms2_explained_intensity": 0.9754}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O5/c1-21(8-13-28(35)34-20-30(38)39)25-11-12-26-24-10-9-22-19-23(33-18-6-4-5-7-29(36)37)14-16-31(22,2)27(24)15-17-32(25,26)3/h21-27,33H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t21-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357588", "EXTRACTSCAN": "500", "SCANS": "160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "160", "FORMULA": "C32H54N2O5", "INCHIAUX": "SBXADMJBLJYHOY-JDQSWQSFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-2910070000-ab3619fa0bd81eaa606f"}, "peaks": [[50.465851, 71764.226562], [55.054951, 96269.640625], [60.819851, 221860.234375], [60.823231, 1007050.375], [63.37289, 84704.726562], [65.361, 74309.875], [67.054863, 241279.171875], [69.070671, 419806.90625], [76.03994, 917314.625], [79.054916, 658223.25], [81.070473, 670125.8125], [83.086319, 160831.09375], [89.780167, 82560.664062], [91.054832, 135872.78125], [92.553879, 310949.46875], [93.070213, 584875.5], [95.085922, 846592.3125], [96.08107, 445797.28125], [97.065308, 327996.0], [104.246857, 90998.640625], [105.070152, 309638.78125], [107.085747, 1024006.25], [109.06543, 100629.835938], [109.101547, 624283.4375], [112.075768, 147319.390625], [114.08345, 106713.414062], [114.091568, 3108249.0], [115.075577, 391017.53125], [119.08567, 509554.0625], [121.101349, 864420.0], [123.117043, 305076.34375], [131.085342, 252287.890625], [132.101807, 3749458.25], [133.100967, 613995.6875], [135.080063, 84426.898438], [135.116699, 1465961.25], [143.086273, 93742.804688], [145.101181, 438017.15625], [147.116699, 604751.125], [148.815842, 92809.015625], [149.095825, 139224.21875], [149.132355, 963427.0], [151.11171, 181352.40625], [157.100861, 148144.046875], [158.080994, 319897.28125], [159.116577, 694470.625], [161.132095, 461471.0], [163.111664, 380314.5625], [163.14743, 466042.90625], [171.117004, 136917.84375], [173.132538, 403481.40625], [175.147766, 413473.34375], [177.127167, 1047001.25], [177.163925, 219559.515625], [180.134415, 86009.859375], [185.132645, 242723.125], [187.147797, 363009.46875], [189.16394, 430561.03125], [191.142838, 286437.875], [199.147552, 281860.78125], [201.163879, 327432.65625], [203.178986, 222387.75], [205.158752, 165116.109375], [213.163467, 312336.625], [215.17955, 197139.109375], [217.194962, 115362.96875], [227.179016, 242779.09375], [229.195312, 122834.1875], [231.173752, 190088.296875], [241.193985, 193877.8125], [245.188156, 115012.484375], [247.204025, 93657.195312], [252.158508, 88772.703125], [254.173752, 107540.65625], [259.207489, 100619.773438], [299.273682, 92464.734375], [323.271118, 697909.8125], [325.342377, 95268.820312], [341.28302, 460193.21875], [416.316803, 178698.109375], [513.235229, 94536.132812], [547.409851, 18030406.0]], "ms2_explained_intensity": 0.6005}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.411000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O5/c1-21(8-13-28(35)34-20-30(38)39)25-11-12-26-24-10-9-22-19-23(33-18-6-4-5-7-29(36)37)14-16-31(22,2)27(24)15-17-32(25,26)3/h21-27,33H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t21-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357589", "EXTRACTSCAN": "501", "SCANS": "161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "161", "FORMULA": "C32H54N2O5", "INCHIAUX": "SBXADMJBLJYHOY-JDQSWQSFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-2710090000-4ea92801be1b460dc3a1"}, "peaks": [[50.798721, 101944.40625], [53.08952, 100033.8125], [55.05508, 153812.765625], [60.81982, 322962.9375], [60.823212, 2569758.25], [67.054787, 530953.1875], [69.070663, 604826.1875], [69.52607, 105011.71875], [76.03598, 188984.046875], [76.03994, 1677643.375], [79.054848, 839026.9375], [81.070473, 1550271.625], [81.369949, 122683.554688], [81.804871, 108183.671875], [83.086021, 260699.09375], [85.065437, 157617.515625], [85.989197, 127216.429688], [91.054657, 295775.625], [92.550827, 750283.25], [93.070297, 1052658.875], [95.085938, 1852338.875], [96.081131, 365707.4375], [97.065247, 546512.625], [97.101463, 124373.960938], [102.431221, 116704.953125], [105.070038, 742359.5], [107.085777, 1805519.625], [109.064713, 195699.6875], [109.10128, 1528114.875], [111.080612, 301596.71875], [112.075729, 203228.53125], [114.091614, 4317060.5], [114.099854, 161805.484375], [115.075394, 606752.1875], [117.069809, 124351.742188], [119.085678, 1028350.625], [121.101303, 1934294.25], [123.08075, 119196.429688], [123.116867, 559011.6875], [131.085648, 591483.8125], [132.101807, 6726239.0], [133.100983, 1163565.75], [135.116592, 1895798.375], [136.849594, 222719.171875], [137.096481, 137423.265625], [137.501038, 122692.421875], [137.914642, 118715.335938], [138.091125, 158637.890625], [140.266693, 110329.664062], [145.1008, 1031165.9375], [147.11644, 1414441.625], [149.095551, 293517.5625], [149.132248, 1897569.75], [151.111694, 290121.1875], [157.10054, 344114.4375], [158.080795, 671419.875], [159.116699, 1435106.0], [161.132217, 1181353.5], [163.111389, 684155.625], [163.147858, 1146107.875], [165.127197, 372085.375], [171.11647, 303067.65625], [172.096313, 232814.375], [173.132645, 575387.0625], [175.147827, 598535.75], [177.127426, 1985421.375], [177.163239, 642740.25], [185.13269, 238302.34375], [187.148376, 860235.875], [189.127106, 193095.640625], [189.163818, 820119.625], [191.143234, 563237.5625], [199.14859, 443520.96875], [201.163391, 443190.65625], [203.17952, 506616.65625], [205.158463, 212938.59375], [213.163818, 780937.75], [215.17984, 424626.1875], [217.195358, 449924.84375], [226.143051, 137454.96875], [227.179489, 553706.375], [229.194946, 266062.65625], [231.17244, 324711.375], [231.21109, 218539.125], [241.195023, 443462.75], [245.188797, 175395.453125], [252.292633, 136531.5625], [259.204865, 228290.421875], [281.22403, 135287.84375], [323.27298, 1253264.875], [341.282623, 1297641.5], [416.314484, 359085.71875], [472.381073, 170961.078125], [547.409851, 48437472.0], [547.582458, 342790.5625]], "ms2_explained_intensity": 0.5216}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "604.432000", "EXACTMASS": "603.425", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C34H57N3O6/c1-21(8-13-30(39)36-20-31(40)41)26-11-12-27-25-10-9-23-19-24(14-16-33(23,3)28(25)15-17-34(26,27)4)35-18-6-5-7-29(32(42)43)37-22(2)38/h21,23-29,35H,5-20H2,1-4H3,(H,36,39)(H,37,38)(H,40,41)(H,42,43)/t21-,23-,24?,25+,26-,27+,28+,29+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357590", "EXTRACTSCAN": "502", "SCANS": "162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "162", "FORMULA": "C34H57N3O6", "INCHIAUX": "WXBWNCWMHXRGMF-JESVPMDJSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-3900006000-b7acf58c199d122306da"}, "peaks": [[54.348721, 56803.367188], [55.05492, 127174.289062], [56.05032, 59860.949219], [56.29155, 62059.722656], [59.20739, 61690.742188], [62.86039, 61744.414062], [63.57962, 57258.4375], [67.054787, 266597.03125], [67.15509, 139388.0], [67.158928, 1190315.125], [67.647339, 56082.257812], [69.070381, 113296.96875], [76.039886, 815323.5], [79.054733, 205412.5625], [81.070381, 777734.0625], [83.08606, 161238.03125], [84.081329, 4008664.25], [85.065353, 122630.882812], [91.05468, 153694.890625], [92.549789, 507107.0625], [92.556099, 142676.796875], [93.070374, 611385.625], [95.085938, 884416.3125], [97.065407, 58692.269531], [101.107536, 265327.03125], [102.091797, 71944.601562], [105.070236, 393374.5625], [105.075844, 68885.890625], [105.289612, 59675.992188], [107.0858, 1070988.0], [109.065262, 78779.882812], [109.101387, 893081.125], [111.080704, 98568.125], [112.075653, 110330.3125], [114.207603, 67025.578125], [119.08564, 538785.75], [121.0933, 84350.054688], [121.101288, 1042342.5], [123.080673, 79436.210938], [123.116966, 211202.828125], [124.578506, 68056.320312], [126.091476, 690975.875], [129.102188, 5500719.0], [130.086197, 1922322.0], [131.085541, 235138.546875], [132.024643, 64901.507812], [133.101105, 640447.0], [135.116684, 1191745.75], [135.127319, 79300.804688], [137.132736, 72168.171875], [138.091095, 94915.4375], [143.08551, 86023.054688], [145.100952, 428427.5625], [147.114716, 834996.3125], [149.096222, 148785.25], [149.132248, 1011954.3125], [153.101669, 476963.78125], [157.101151, 232078.421875], [158.081223, 258706.84375], [159.116699, 683662.6875], [161.132416, 502127.53125], [163.111511, 350183.4375], [163.147812, 474717.03125], [165.127121, 104711.046875], [171.11293, 564438.9375], [172.096725, 612893.8125], [173.132263, 302181.0625], [175.147842, 345369.09375], [177.12709, 911601.875], [177.163269, 161500.46875], [185.132568, 151624.484375], [187.148087, 271603.78125], [189.109055, 120200.546875], [189.123138, 6447215.0], [189.161194, 310590.03125], [191.143036, 181126.96875], [199.147827, 237981.96875], [201.163773, 212384.109375], [203.179565, 288653.375], [213.163818, 327860.8125], [215.179276, 264170.75], [217.159988, 74627.5], [217.194489, 156089.5625], [219.174286, 76977.9375], [227.179352, 207355.859375], [229.194626, 94900.0625], [231.173965, 188742.140625], [237.503265, 61406.210938], [240.160355, 68943.101562], [241.19545, 232296.484375], [243.211288, 125825.875], [245.190491, 132514.484375], [252.157639, 92705.710938], [266.174561, 91164.695312], [323.272858, 631687.75], [341.283112, 388965.59375], [416.315918, 149142.765625], [604.43103, 21631932.0], [605.43335, 213620.875]], "ms2_explained_intensity": 0.623}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "604.432000", "EXACTMASS": "603.425", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C34H57N3O6/c1-21(8-13-30(39)36-20-31(40)41)26-11-12-27-25-10-9-23-19-24(14-16-33(23,3)28(25)15-17-34(26,27)4)35-18-6-5-7-29(32(42)43)37-22(2)38/h21,23-29,35H,5-20H2,1-4H3,(H,36,39)(H,37,38)(H,40,41)(H,42,43)/t21-,23-,24?,25+,26-,27+,28+,29+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357591", "EXTRACTSCAN": "503", "SCANS": "163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "163", "FORMULA": "C34H57N3O6", "INCHIAUX": "WXBWNCWMHXRGMF-JESVPMDJSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-3900007000-7047bfe91baa1646a75e"}, "peaks": [[59.543331, 51897.585938], [67.054977, 80926.46875], [67.15509, 112529.757812], [67.158989, 445319.28125], [76.039833, 243480.515625], [79.054733, 108457.5625], [81.070511, 314161.09375], [83.086143, 54470.039062], [84.081383, 1194229.625], [92.549179, 232285.96875], [92.555367, 110899.539062], [93.07029, 205316.953125], [95.086052, 287145.1875], [105.070061, 93380.703125], [107.085793, 356349.34375], [109.030487, 49421.902344], [109.094559, 51443.238281], [109.101212, 284329.3125], [112.075699, 78124.515625], [119.085693, 212288.421875], [121.101288, 371036.1875], [123.116898, 117206.5625], [124.082893, 54276.347656], [126.091263, 302226.78125], [129.094849, 42440.796875], [129.102219, 1626036.625], [130.086365, 492370.40625], [131.085678, 69922.671875], [133.101135, 226292.015625], [135.116669, 365336.65625], [145.101196, 199187.140625], [147.115494, 328778.03125], [149.132523, 325079.25], [153.102005, 152211.609375], [158.080811, 103219.367188], [159.116684, 348511.53125], [161.132492, 201719.796875], [163.111847, 124996.789062], [163.148026, 147754.203125], [171.113556, 218969.984375], [172.096268, 187748.640625], [173.132141, 117263.421875], [175.148239, 154307.65625], [177.126877, 254790.421875], [185.132828, 73960.4375], [187.147873, 123929.195312], [189.106049, 102717.453125], [189.123123, 1840688.875], [189.162811, 117242.9375], [201.163788, 71545.085938], [203.179581, 80317.289062], [213.163223, 125342.132812], [215.179718, 85372.171875], [232.482758, 67581.007812], [241.195831, 70022.203125], [323.273773, 248790.59375], [341.282898, 119312.835938], [604.431213, 8271020.5], [605.434692, 78823.84375]], "ms2_explained_intensity": 0.568}, {"metadata": {"COMPOUND_NAME": "Amphetamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.420000", "EXACTMASS": "550.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C35H54N2O3/c1-23(10-15-32(38)36-22-33(39)40)29-13-14-30-28-12-11-26-21-27(37-24(2)20-25-8-6-5-7-9-25)16-18-34(26,3)31(28)17-19-35(29,30)4/h5-9,23-24,26-31,37H,10-22H2,1-4H3,(H,36,38)(H,39,40)/t23-,24?,26-,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:3051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357592", "EXTRACTSCAN": "504", "SCANS": "164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "164", "FORMULA": "C35H54N2O3", "INCHIAUX": "VYWVTPDCUVMUPW-NJFFXUTGSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-0udi-2300790000-58ea868200b3bf2ebefa"}, "peaks": [[53.042469, 4506.671387], [61.268661, 5079.018066], [63.828381, 2450.561279], [74.097107, 10673.123047], [92.550407, 20175.130859], [100.076134, 10988.28418], [113.519943, 3070.167969], [119.085609, 3230.821777], [133.101379, 3396.305176], [138.214462, 2942.712402], [147.947876, 2642.742188], [156.138504, 7164.525391], [158.096695, 4817.78418], [160.111954, 7950.775879], [171.98848, 2593.101074], [172.111908, 7084.835449], [314.129883, 3460.693604], [404.294525, 33010.359375], [432.29187, 6014.178711], [477.383148, 75712.375], [477.448334, 4628.438965], [487.367004, 8405.701172], [505.379913, 12472.088867], [551.42157, 112494.554688], [551.627075, 18813.453125]], "ms2_explained_intensity": 0.4915}, {"metadata": {"COMPOUND_NAME": "Amphetamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.420000", "EXACTMASS": "550.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C35H54N2O3/c1-23(10-15-32(38)36-22-33(39)40)29-13-14-30-28-12-11-26-21-27(37-24(2)20-25-8-6-5-7-9-25)16-18-34(26,3)31(28)17-19-35(29,30)4/h5-9,23-24,26-31,37H,10-22H2,1-4H3,(H,36,38)(H,39,40)/t23-,24?,26-,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357593", "EXTRACTSCAN": "505", "SCANS": "165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "165", "FORMULA": "C35H54N2O3", "INCHIAUX": "VYWVTPDCUVMUPW-NJFFXUTGSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-0udi-2920050000-919425735f4c40a75400"}, "peaks": [[53.698441, 3211.156982], [55.055012, 7097.740234], [61.265331, 7179.323242], [61.26878, 60928.421875], [67.054817, 9891.924805], [67.977997, 3407.407471], [69.070473, 6492.507812], [74.097008, 4731.210449], [75.067497, 2895.685547], [75.38134, 2480.60498], [76.039948, 54325.046875], [77.03965, 3531.344482], [79.054863, 11530.993164], [81.070503, 52674.238281], [81.986633, 3469.631836], [83.085838, 14658.108398], [85.065353, 5106.357422], [91.054718, 229306.71875], [91.059242, 2340.375977], [92.552727, 16772.865234], [93.07029, 32548.236328], [95.085953, 66445.710938], [97.101913, 3931.677002], [101.048317, 2956.065674], [105.064102, 3287.818115], [105.07019, 20062.798828], [107.0858, 58606.761719], [109.065323, 4774.733887], [109.101372, 41104.773438], [111.080704, 5706.095215], [112.075928, 7002.317383], [117.069763, 5374.263672], [118.086563, 6014.716309], [119.07682, 3454.619385], [119.085663, 257840.203125], [121.101311, 66644.890625], [123.080208, 3901.55249], [123.117027, 18038.806641], [125.095993, 3761.537109], [130.050522, 5594.64502], [130.065079, 240712.765625], [131.068756, 77788.703125], [131.084351, 16160.529297], [133.101227, 46759.085938], [134.095581, 4601.109375], [135.080521, 4561.643555], [135.116806, 71584.65625], [135.125336, 2036.284912], [136.112015, 140267.78125], [137.095978, 7470.59375], [137.852509, 5106.498047], [143.073227, 8139.080566], [143.084869, 6641.239746], [145.101212, 34108.324219], [146.061356, 3439.694336], [147.116608, 43413.269531], [149.096313, 9967.879883], [149.132294, 59553.011719], [151.111343, 10738.604492], [157.100937, 12160.226562], [158.060394, 4419.125], [158.081421, 23302.501953], [158.096359, 95680.34375], [159.099762, 43263.03125], [159.11673, 47039.886719], [161.132263, 41667.21875], [163.111435, 26926.164062], [163.147827, 33613.039062], [165.127701, 6833.999512], [171.116516, 12244.444336], [172.097275, 5987.360352], [173.132782, 22572.160156], [174.055008, 17116.183594], [175.057571, 6895.290039], [175.148102, 19873.119141], [177.127121, 55869.695312], [177.163956, 11434.535156], [179.142761, 5370.278809], [185.132553, 15276.888672], [186.111893, 5450.992188], [187.146896, 19937.621094], [189.126923, 6305.697754], [189.163879, 20327.515625], [191.142929, 17853.867188], [196.096222, 3732.163086], [199.148483, 12776.929688], [201.163452, 11474.268555], [202.070969, 2627.6875], [202.086014, 174081.546875], [203.089371, 91314.820312], [203.179337, 16277.59375], [205.159363, 9390.25293], [213.163452, 16371.370117], [215.179642, 11768.28418], [217.195068, 10089.950195], [227.179169, 18403.783203], [229.19458, 5006.000488], [231.174347, 9155.337891], [233.189377, 4113.236328], [238.14299, 3627.384521], [239.179199, 4950.103516], [241.194016, 16903.398438], [245.190186, 4007.213623], [252.16011, 9423.078125], [267.211395, 4489.647461], [323.273102, 39347.21875], [341.284576, 22776.384766], [349.186981, 3573.811035], [370.311493, 3915.105225], [416.317078, 11054.34375], [439.625427, 4196.021484], [451.639801, 4134.633301], [551.420044, 1148326.5], [552.424011, 9496.37793]], "ms2_explained_intensity": 0.6352}, {"metadata": {"COMPOUND_NAME": "Amphetamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.420000", "EXACTMASS": "550.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C35H54N2O3/c1-23(10-15-32(38)36-22-33(39)40)29-13-14-30-28-12-11-26-21-27(37-24(2)20-25-8-6-5-7-9-25)16-18-34(26,3)31(28)17-19-35(29,30)4/h5-9,23-24,26-31,37H,10-22H2,1-4H3,(H,36,38)(H,39,40)/t23-,24?,26-,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357594", "EXTRACTSCAN": "506", "SCANS": "166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "166", "FORMULA": "C35H54N2O3", "INCHIAUX": "VYWVTPDCUVMUPW-NJFFXUTGSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-0udi-3910060000-b644b970460480581302"}, "peaks": [[55.055092, 68961.929688], [61.265369, 92404.367188], [61.268879, 622602.9375], [67.055023, 130918.0], [69.070541, 61791.542969], [74.222229, 20279.974609], [76.039963, 607332.875], [79.054848, 88769.367188], [81.070457, 442747.84375], [83.086082, 111844.671875], [85.065163, 26476.458984], [87.36602, 21639.261719], [88.390961, 23073.861328], [91.054733, 3239169.25], [92.549149, 122941.546875], [92.555489, 42275.726562], [93.070328, 415147.625], [95.086014, 666876.4375], [97.065247, 32341.445312], [97.101799, 28533.800781], [102.979813, 26112.513672], [103.569359, 22188.623047], [104.07077, 64677.71875], [105.070213, 239214.53125], [107.08577, 676118.6875], [109.065102, 45979.125], [109.101433, 489320.3125], [111.080772, 72611.234375], [112.076103, 75705.085938], [117.070137, 58285.359375], [119.076607, 57421.125], [119.079262, 53424.988281], [119.085648, 3387665.5], [121.101196, 678273.25], [123.080269, 66414.9375], [123.116791, 183606.84375], [125.096191, 31014.566406], [130.065109, 451540.90625], [131.068649, 163908.0625], [131.085358, 173650.234375], [133.10112, 453819.84375], [135.080597, 42696.457031], [135.116684, 726007.5], [136.103348, 23786.271484], [136.111954, 1991819.625], [137.095947, 47396.558594], [137.132889, 52674.761719], [137.85199, 65423.417969], [138.091187, 50582.570312], [143.085739, 74709.929688], [144.092896, 22821.144531], [145.101151, 295582.5], [147.116669, 477793.5625], [149.095978, 65196.832031], [149.13237, 541266.1875], [151.111664, 123546.101562], [157.100952, 114930.3125], [158.081299, 274979.25], [158.096466, 141102.0625], [159.100159, 76176.773438], [159.116638, 467605.28125], [161.13208, 330313.1875], [161.143158, 30177.529297], [163.111969, 210913.78125], [163.147858, 341191.15625], [165.12767, 69761.867188], [171.116638, 121789.242188], [172.096985, 86755.125], [173.131851, 174595.796875], [175.112137, 40263.691406], [175.147751, 205935.03125], [177.126999, 620238.1875], [177.140976, 38002.714844], [177.162796, 130434.726562], [179.14296, 47624.304688], [184.097092, 33387.917969], [185.131989, 122063.359375], [187.148163, 226205.484375], [189.163223, 214232.78125], [191.142944, 187015.703125], [193.158905, 42058.257812], [198.112747, 34181.976562], [199.147842, 115313.375], [201.164154, 166446.0], [202.085907, 397089.21875], [203.088837, 164119.203125], [203.142776, 36555.617188], [203.178268, 145284.53125], [205.158859, 55494.234375], [213.163589, 239342.84375], [215.179352, 125056.007812], [217.159103, 54617.941406], [217.195175, 103689.554688], [219.174713, 64250.589844], [226.143463, 44318.175781], [227.179047, 160032.984375], [229.195053, 64852.40625], [231.174942, 108047.867188], [231.210419, 46749.796875], [233.190369, 33305.519531], [238.144974, 36239.902344], [241.194611, 131677.234375], [243.212097, 34404.125], [245.190521, 76404.625], [252.159943, 64345.4375], [254.17601, 41077.070312], [259.205536, 57274.25], [266.17511, 45805.460938], [267.211304, 43372.84375], [294.208008, 36437.1875], [306.205536, 30149.984375], [323.273193, 469227.65625], [341.283569, 403174.46875], [350.25766, 27732.962891], [416.313049, 245352.34375], [505.460022, 26780.490234], [551.246704, 64515.8125], [551.420105, 11762280.0]], "ms2_explained_intensity": 0.6505}, {"metadata": {"COMPOUND_NAME": "Anserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "656.437000", "EXACTMASS": "655.431", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57N5O6/c1-22(5-10-31(42)39-20-33(44)45)27-8-9-28-26-7-6-23-17-24(11-14-35(23,2)29(26)12-15-36(27,28)3)38-16-13-32(43)40-30(34(46)47)18-25-19-37-21-41(25)4/h19,21-24,26-30,38H,5-18,20H2,1-4H3,(H,39,42)(H,40,43)(H,44,45)(H,46,47)/t22-,23-,24?,26+,27-,28+,29+,30+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357595", "EXTRACTSCAN": "507", "SCANS": "167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "167", "FORMULA": "C36H57N5O6", "INCHIAUX": "KZKXUTZZQAKVQL-FQDSWITCSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0a4i-1960006000-9fb91a9b3272e38ddc5a"}, "peaks": [[51.392509, 35339.011719], [51.835159, 27695.544922], [61.161732, 31745.724609], [65.252777, 30707.367188], [72.933113, 45932.035156], [72.937462, 382005.1875], [76.039871, 127452.070312], [81.045158, 37205.859375], [81.070419, 115909.804688], [82.332649, 36716.691406], [83.49337, 36373.429688], [92.548813, 180980.21875], [92.55526, 116459.789062], [93.070023, 79269.078125], [95.060677, 86591.828125], [95.086098, 111593.539062], [96.068542, 312496.375], [97.076439, 88489.96875], [105.070152, 106935.414062], [107.060593, 48528.398438], [107.085777, 169599.796875], [109.076309, 2163186.0], [109.083992, 64781.269531], [109.101517, 118029.828125], [110.071228, 41171.226562], [117.070793, 38874.910156], [119.085854, 108481.039062], [121.101173, 162164.3125], [124.087112, 280790.75], [125.071243, 59620.78125], [126.102676, 656980.6875], [133.100983, 87955.640625], [135.054901, 61838.5], [135.116714, 154694.125], [142.83815, 39446.6875], [145.101242, 55173.230469], [147.116653, 157075.859375], [149.132462, 96600.476562], [150.102692, 207297.0625], [153.065659, 567655.6875], [159.116501, 120604.289062], [161.13205, 80451.585938], [163.112076, 63421.386719], [163.146576, 48442.566406], [166.097427, 159874.359375], [168.11322, 468483.875], [170.092209, 1602442.25], [173.132339, 59205.972656], [177.127808, 87444.570312], [179.129211, 80932.757812], [180.113312, 240606.703125], [185.132065, 43367.648438], [187.148056, 69516.984375], [194.092484, 233793.09375], [197.13942, 291796.09375], [197.459351, 39103.878906], [203.18045, 42573.519531], [212.102661, 2162043.5], [213.164825, 42796.296875], [224.102722, 1388061.0], [241.110092, 29547.732422], [241.129166, 2804511.75], [266.204224, 38178.753906], [304.395721, 38255.320312], [314.464691, 43682.757812], [323.275146, 75686.546875], [341.285492, 47298.828125], [445.347046, 68508.445312], [488.69574, 44746.15625], [581.408875, 54684.039062], [656.437317, 6633033.5], [667.107849, 51368.230469], [674.304443, 49240.523438]], "ms2_explained_intensity": 0.6782}, {"metadata": {"COMPOUND_NAME": "Anserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "656.438000", "EXACTMASS": "655.431", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57N5O6/c1-22(5-10-31(42)39-20-33(44)45)27-8-9-28-26-7-6-23-17-24(11-14-35(23,2)29(26)12-15-36(27,28)3)38-16-13-32(43)40-30(34(46)47)18-25-19-37-21-41(25)4/h19,21-24,26-30,38H,5-18,20H2,1-4H3,(H,39,42)(H,40,43)(H,44,45)(H,46,47)/t22-,23-,24?,26+,27-,28+,29+,30+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357596", "EXTRACTSCAN": "508", "SCANS": "168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "168", "FORMULA": "C36H57N5O6", "INCHIAUX": "KZKXUTZZQAKVQL-FQDSWITCSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0a4l-1950004000-c63f945c5a1e993efdae"}, "peaks": [[56.980949, 35127.097656], [65.00798, 39118.757812], [67.054787, 58125.074219], [72.933121, 87520.828125], [72.937492, 299733.84375], [76.039757, 151420.265625], [81.070457, 112708.085938], [92.548737, 89003.195312], [92.554604, 100402.257812], [93.070267, 144646.328125], [95.060928, 178415.59375], [95.085907, 191375.78125], [96.06855, 262072.875], [97.076042, 143815.15625], [105.070183, 92855.882812], [107.085693, 235528.71875], [109.068527, 90578.242188], [109.070763, 52820.097656], [109.076248, 2563502.75], [109.083977, 78907.117188], [109.101273, 125406.703125], [110.071693, 66905.945312], [119.085678, 154939.9375], [121.100777, 213249.0], [122.071808, 62539.691406], [123.117088, 61690.898438], [124.086983, 324926.03125], [126.102562, 943143.0], [131.085648, 82530.554688], [133.101517, 139707.796875], [135.05513, 56548.273438], [135.116608, 310936.0625], [145.101288, 90798.75], [147.116837, 132670.5625], [148.304047, 45116.777344], [149.132553, 160171.109375], [150.102066, 315417.90625], [151.112839, 60316.816406], [153.065842, 798942.875], [159.116913, 129667.476562], [161.132339, 108161.28125], [163.111969, 72067.382812], [163.148392, 47712.972656], [166.097366, 117741.640625], [168.11293, 366264.46875], [170.092148, 1786194.5], [173.132904, 100120.039062], [175.148453, 50869.410156], [177.127441, 135047.953125], [179.128983, 145108.65625], [180.112503, 254602.796875], [187.147919, 110781.703125], [189.164429, 64898.925781], [194.092377, 200506.03125], [197.139923, 314244.625], [199.149338, 45560.550781], [203.179703, 53201.851562], [212.102615, 1795065.0], [224.102585, 852322.3125], [224.123581, 56513.210938], [241.109665, 46900.53125], [241.129044, 4499937.5], [241.19368, 58803.800781], [253.597183, 47463.480469], [323.273102, 105636.179688], [341.284821, 69694.5625], [445.342468, 120195.757812], [490.568878, 45713.738281], [656.437073, 5427993.5]], "ms2_explained_intensity": 0.7559}, {"metadata": {"COMPOUND_NAME": "aspartame_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "710.437000", "EXACTMASS": "709.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C40H59N3O8/c1-24(10-15-34(44)41-23-36(47)48)29-13-14-30-28-12-11-26-21-27(16-18-39(26,2)31(28)17-19-40(29,30)3)42-32(22-35(45)46)37(49)43-33(38(50)51-4)20-25-8-6-5-7-9-25/h5-9,24,26-33,42H,10-23H2,1-4H3,(H,41,44)(H,43,49)(H,45,46)(H,47,48)/t24-,26-,27?,28+,29-,30+,31+,32?,33?,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357597", "EXTRACTSCAN": "509", "SCANS": "169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "169", "FORMULA": "C40H59N3O8", "INCHIAUX": "MZFGUROTULYOEU-YBPAJBGOSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-03la-1940000200-5f6c2a6f9a52cc53cbb2"}, "peaks": [[51.039459, 142523.96875], [51.32114, 134929.59375], [55.055119, 319612.5625], [67.054916, 813664.0], [67.058037, 163382.9375], [69.070663, 293453.84375], [70.029541, 304001.5], [76.040001, 2342047.75], [78.272552, 157268.796875], [78.937393, 922840.0], [79.054741, 606930.75], [79.689888, 200510.8125], [79.945976, 154533.125], [81.070488, 1950052.5], [83.086021, 639945.25], [88.039719, 743479.5], [91.054764, 2006192.625], [92.548103, 583463.1875], [92.554718, 714049.25], [93.070282, 1890560.125], [95.085907, 2366741.0], [103.054657, 587455.75], [105.070343, 1297169.5], [107.0858, 2708667.75], [109.10157, 1932089.625], [112.07563, 188973.84375], [117.070122, 326434.53125], [119.0858, 1214182.375], [120.080887, 15405813.0], [121.065163, 1224923.125], [121.084038, 225327.671875], [121.101242, 2368334.0], [123.08036, 302625.34375], [123.116837, 607036.9375], [130.064453, 1007707.0], [131.049072, 492852.53125], [131.085449, 525332.4375], [133.101166, 1774225.375], [135.080673, 263578.75], [135.116577, 2896308.0], [137.095901, 212578.171875], [137.131653, 183467.71875], [143.085602, 321926.875], [144.080719, 217485.703125], [144.434937, 174395.703125], [145.101089, 1476435.875], [147.091278, 294396.34375], [147.116547, 1795601.875], [149.095703, 272758.1875], [149.132202, 1929926.0], [151.11174, 604083.4375], [157.064362, 282478.28125], [157.101288, 405449.40625], [158.081345, 823677.6875], [159.11673, 1334169.25], [161.132187, 1603538.5], [163.075058, 953950.4375], [163.112381, 971619.4375], [163.14827, 1153798.75], [171.11702, 500111.53125], [172.074738, 1129124.0], [173.132462, 1008742.0], [175.086411, 5361838.5], [175.148514, 678099.75], [177.127167, 2112445.75], [177.164474, 491590.21875], [180.088547, 297783.5625], [180.101639, 13604799.0], [182.059906, 760503.25], [185.132339, 718178.8125], [187.148026, 728686.6875], [189.102753, 586425.5625], [189.163437, 1136149.125], [190.086258, 708480.625], [191.143326, 616664.125], [199.148499, 528633.5], [200.070282, 4179336.0], [201.163666, 801602.25], [203.082382, 281695.75], [203.179214, 673639.5625], [205.159439, 270930.78125], [213.163879, 1110011.75], [215.179016, 400251.75], [217.096146, 949912.3125], [217.158401, 236658.796875], [217.194641, 215058.703125], [218.08107, 470162.90625], [219.173264, 212765.828125], [221.782486, 202379.953125], [227.179504, 705547.5625], [228.06543, 434805.5625], [229.196213, 271070.0625], [231.174271, 439489.71875], [235.083084, 298283.53125], [235.087738, 185077.59375], [235.1073, 10921471.0], [235.1315, 264824.53125], [241.195328, 710357.0], [245.092041, 1310735.375], [250.756348, 211605.328125], [260.091309, 2958868.75], [263.101776, 1394166.125], [277.117645, 2804188.5], [295.128418, 11846897.0], [323.272614, 2016298.5], [341.28302, 1515997.625], [380.364532, 187895.21875], [416.315643, 820978.375], [441.348755, 495834.84375], [459.357391, 3675588.25], [467.323944, 914422.5], [485.342194, 218801.953125], [509.245575, 205345.078125], [585.840698, 251068.0625], [614.437256, 198799.796875], [622.871155, 233025.140625], [650.413696, 1936295.5], [710.436279, 18047518.0], [711.443542, 367624.75], [717.150818, 243522.515625]], "ms2_explained_intensity": 0.8591}, {"metadata": {"COMPOUND_NAME": "aspartame_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "710.437000", "EXACTMASS": "709.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C40H59N3O8/c1-24(10-15-34(44)41-23-36(47)48)29-13-14-30-28-12-11-26-21-27(16-18-39(26,2)31(28)17-19-40(29,30)3)42-32(22-35(45)46)37(49)43-33(38(50)51-4)20-25-8-6-5-7-9-25/h5-9,24,26-33,42H,10-23H2,1-4H3,(H,41,44)(H,43,49)(H,45,46)(H,47,48)/t24-,26-,27?,28+,29-,30+,31+,32?,33?,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357598", "EXTRACTSCAN": "510", "SCANS": "170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "170", "FORMULA": "C40H59N3O8", "INCHIAUX": "MZFGUROTULYOEU-YBPAJBGOSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-00ej-1940000000-23b0a95e6c5a9eca8ccb"}, "peaks": [[51.023842, 14184.948242], [51.03952, 9400.301758], [53.03949, 13361.501953], [55.018749, 20854.582031], [55.055061, 87301.992188], [55.927212, 14679.717773], [57.070541, 11399.850586], [58.065781, 7598.540527], [58.77597, 7976.825195], [59.013828, 13212.19043], [63.023491, 7183.851562], [65.03933, 16067.091797], [66.304062, 5705.35791], [67.055, 242601.984375], [68.05014, 7944.40918], [69.067123, 7716.466797], [69.070602, 117165.40625], [70.025871, 8724.086914], [70.029449, 123652.375], [72.268372, 7737.418457], [73.780823, 7736.357422], [74.097061, 9269.495117], [76.039963, 841184.75], [76.043716, 9391.341797], [77.038887, 36154.320312], [78.932541, 17771.773438], [78.937462, 101694.921875], [79.054832, 255252.3125], [81.070457, 840357.375], [81.074623, 12424.087891], [83.049637, 21484.591797], [83.086067, 200309.125], [84.044647, 13801.858398], [85.065323, 79795.328125], [88.039818, 608287.6875], [88.044182, 5447.930176], [88.047791, 11938.573242], [90.055237, 16317.996094], [91.05468, 957976.6875], [91.059082, 17717.318359], [92.549263, 28081.660156], [93.07032, 760493.125], [93.07505, 12592.52832], [93.076378, 17577.324219], [94.521439, 5822.365723], [95.049622, 45889.585938], [95.085938, 985362.5625], [95.091049, 15754.3125], [97.065247, 59676.773438], [97.101784, 66795.492188], [98.023788, 38024.671875], [98.060387, 16504.464844], [99.008301, 13403.376953], [99.08036, 9229.672852], [103.054413, 239376.90625], [103.061127, 15155.148438], [104.062599, 11715.958984], [105.044998, 14392.71582], [105.062912, 15548.540039], [105.07016, 543800.5], [105.075974, 10013.308594], [107.085777, 1112445.75], [109.065002, 67820.945312], [109.10141, 728870.625], [109.107521, 8588.861328], [110.0597, 15828.726562], [111.080597, 100274.914062], [111.11657, 16054.59668], [112.075829, 73004.195312], [114.054993, 12510.03418], [115.05442, 13730.927734], [117.069946, 99998.070312], [119.048691, 11602.25], [119.061447, 8421.09082], [119.073486, 35260.941406], [119.08564, 605525.0625], [120.06282, 43855.128906], [120.066467, 31880.890625], [120.080887, 8143300.5], [120.087646, 142514.484375], [120.094597, 55604.515625], [120.098801, 61979.328125], [121.06485, 664196.1875], [121.083191, 23157.708984], [121.101227, 1012346.875], [123.080566, 105060.960938], [123.116768, 239050.578125], [125.096138, 69368.53125], [126.091248, 22062.574219], [127.075371, 11700.12793], [128.061798, 19746.384766], [128.070435, 39169.769531], [129.069839, 98351.6875], [130.065079, 624067.0625], [130.075958, 13717.591797], [130.078857, 9423.716797], [131.049057, 278262.40625], [131.085419, 282534.75], [131.093369, 5596.770996], [132.080521, 20447.359375], [133.101074, 718711.25], [133.109085, 9900.811523], [135.080643, 119714.289062], [135.116684, 1180346.375], [137.095871, 103295.765625], [137.132462, 56691.808594], [138.091354, 60689.296875], [139.111237, 20019.986328], [140.106461, 9990.74707], [141.069489, 11588.131836], [142.077805, 24531.789062], [143.08548, 123634.460938], [144.064926, 9271.90918], [144.067337, 9862.634766], [144.080582, 163980.390625], [144.092667, 34884.460938], [145.06459, 32044.025391], [145.101013, 562061.875], [145.112747, 17724.332031], [146.059891, 27047.34375], [146.096207, 32103.34375], [147.080231, 18581.693359], [147.091476, 105343.4375], [147.116623, 695167.375], [148.075378, 24896.28125], [149.096207, 112763.164062], [149.132309, 838872.6875], [151.111588, 191276.234375], [151.147903, 31512.705078], [152.106857, 30315.378906], [152.251373, 7785.14502], [153.126907, 15650.027344], [154.064819, 22655.738281], [155.084686, 13811.109375], [156.065308, 18793.779297], [157.064789, 142230.640625], [157.076126, 13517.24707], [157.087738, 7487.362793], [157.100983, 205441.046875], [158.059723, 28685.583984], [158.080933, 326997.40625], [158.0923, 6234.050293], [158.108429, 15312.25], [159.103256, 18005.40625], [159.116623, 687090.625], [160.12442, 8711.157227], [161.095535, 22448.015625], [161.118622, 14138.038086], [161.132263, 544663.0], [161.146088, 11290.795898], [163.075134, 419564.28125], [163.085907, 5189.43457], [163.09726, 11854.99707], [163.11142, 304783.3125], [163.147781, 443663.03125], [165.127167, 123645.171875], [165.163055, 7296.498535], [166.122498, 26600.154297], [166.556732, 7740.393555], [169.101044, 17150.404297], [170.108109, 8428.698242], [171.116394, 194114.515625], [172.075394, 454542.84375], [172.096313, 88483.171875], [173.059891, 10585.901367], [173.132294, 354921.90625], [175.086395, 2142947.0], [175.111389, 70848.570312], [175.14772, 321366.71875], [176.070938, 36343.5], [177.101959, 26790.837891], [177.127182, 714520.625], [177.163055, 174267.921875], [177.938141, 8886.128906], [179.142807, 68552.804688], [180.068481, 39673.433594], [180.07579, 24678.074219], [180.101624, 5949332.5], [180.12796, 32494.498047], [180.134964, 47817.1875], [180.143265, 10090.765625], [182.059799, 289437.25], [182.072662, 5330.962891], [183.067673, 11037.288086], [183.116776, 30245.673828], [184.096741, 42339.234375], [185.132385, 201127.296875], [185.149643, 8366.355469], [186.055069, 11467.950195], [186.11174, 46277.28125], [187.130997, 12517.571289], [187.147964, 346163.53125], [189.102066, 167850.9375], [189.127289, 48642.070312], [189.163498, 318481.5], [189.180878, 12954.65625], [190.085983, 318856.90625], [191.124771, 9371.174805], [191.142838, 266608.4375], [191.179108, 38612.769531], [193.158646, 31192.123047], [194.155655, 10213.864258], [197.132156, 22695.964844], [198.112823, 35330.886719], [198.139679, 11389.387695], [199.147964, 191425.25], [199.166306, 9259.613281], [200.070328, 1827020.625], [200.12796, 26348.259766], [200.154388, 10511.140625], [201.144608, 11065.198242], [201.163559, 283991.0625], [203.081238, 109674.90625], [203.1427, 55267.125], [203.179123, 183310.859375], [205.158432, 123562.351562], [206.154724, 9878.171875], [210.113007, 13142.104492], [211.147461, 36025.402344], [212.127106, 41066.1875], [213.163406, 376309.21875], [214.143127, 13173.397461], [215.179169, 210428.609375], [217.075592, 17774.416016], [217.096863, 467410.15625], [217.118912, 7805.55127], [217.159576, 66291.851562], [217.194595, 150569.078125], [218.060272, 6156.189453], [218.080627, 202008.171875], [219.174438, 67856.875], [224.127502, 36399.460938], [225.163895, 20259.335938], [226.14357, 61485.777344], [226.166336, 9999.431641], [227.179031, 252357.171875], [228.065094, 151059.953125], [229.158752, 16472.390625], [229.194809, 98127.5625], [231.174255, 126156.640625], [231.20993, 59629.195312], [233.189529, 38447.695312], [235.058029, 33227.007812], [235.069641, 16017.399414], [235.10733, 4319829.0], [235.155991, 30925.40625], [237.123138, 143554.75], [238.143646, 55501.777344], [239.179703, 30835.105469], [239.539948, 7253.666992], [240.158493, 83733.882812], [241.19455, 190742.3125], [242.080902, 29390.210938], [243.210205, 63729.152344], [245.09169, 560059.875], [245.189606, 87575.828125], [245.226929, 20388.017578], [246.076004, 39623.339844], [247.205795, 10405.200195], [249.123032, 38378.539062], [250.143814, 12284.231445], [252.159256, 111249.554688], [253.194626, 36622.605469], [254.175751, 38842.660156], [255.209488, 22758.787109], [257.188873, 8448.425781], [257.225922, 13635.482422], [259.205078, 47911.761719], [260.091339, 1244080.25], [263.060242, 9768.249023], [263.073761, 15559.707031], [263.102203, 516303.875], [266.174164, 46977.152344], [267.210175, 59586.558594], [268.190063, 23336.738281], [273.220306, 15586.360352], [277.117859, 1213031.5], [278.102264, 79170.25], [280.192017, 33770.542969], [281.225525, 21562.324219], [283.243896, 7699.213379], [285.219666, 8909.985352], [292.189514, 17624.240234], [294.206299, 38919.390625], [295.128326, 4149794.25], [295.238342, 14659.015625], [297.257446, 33817.800781], [299.241425, 10538.707031], [299.272675, 45659.554688], [306.206757, 37562.339844], [308.221191, 24563.675781], [313.287415, 11576.052734], [320.221008, 23729.507812], [321.256989, 22213.169922], [323.272766, 538289.8125], [334.237396, 28588.660156], [339.267365, 25943.089844], [341.283295, 501484.71875], [370.312775, 9928.089844], [398.305511, 13811.388672], [410.302277, 10043.852539], [414.29895, 36038.5], [416.257874, 12321.154297], [416.315155, 275459.84375], [441.345886, 14139.476562], [443.323608, 17427.34375], [459.357178, 214958.078125], [467.325745, 52087.605469], [485.335205, 50388.011719], [503.347198, 260837.46875], [650.416992, 137016.03125], [672.656494, 8594.529297], [710.436401, 1960236.75], [710.535339, 30177.902344], [711.440796, 12300.950195], [717.017334, 9832.765625]], "ms2_explained_intensity": 0.9469}, {"metadata": {"COMPOUND_NAME": "aspartame_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "732.418000", "EXACTMASS": "709.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C40H59N3O8/c1-24(10-15-34(44)41-23-36(47)48)29-13-14-30-28-12-11-26-21-27(16-18-39(26,2)31(28)17-19-40(29,30)3)42-32(22-35(45)46)37(49)43-33(38(50)51-4)20-25-8-6-5-7-9-25/h5-9,24,26-33,42H,10-23H2,1-4H3,(H,41,44)(H,43,49)(H,45,46)(H,47,48)/t24-,26-,27?,28+,29-,30+,31+,32?,33?,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357599", "EXTRACTSCAN": "511", "SCANS": "171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "171", "FORMULA": "C40H59N3O8", "INCHIAUX": "MZFGUROTULYOEU-YBPAJBGOSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-001i-2033300900-b91dd668d778cfcf4cd8"}, "peaks": [[50.543789, 2731.216064], [51.890591, 2987.020264], [53.481831, 5536.331543], [58.01762, 3146.838867], [59.94418, 3234.357422], [60.1642, 3020.387695], [60.193062, 3194.10791], [81.379883, 17950.890625], [89.368607, 3216.196289], [92.550919, 35553.113281], [98.02153, 7234.373535], [102.257568, 4182.931152], [118.074532, 3308.263428], [130.06517, 7984.973633], [202.083832, 99507.46875], [256.093994, 47390.683594], [300.083649, 106705.40625], [300.118469, 5672.893066], [317.109375, 24797.521484], [348.939728, 3757.238525], [348.981812, 4949.785645], [369.188446, 3952.821289], [379.190186, 4025.356201], [400.467041, 3615.477051], [405.323914, 4821.128906], [455.322723, 51071.261719], [481.339722, 99876.015625], [482.339966, 5453.547852], [506.779541, 4739.099121], [579.531311, 4297.008789], [597.366943, 9933.59668], [629.842468, 4223.794922], [657.392395, 7520.897949], [672.396912, 16872.998047], [714.403687, 7385.068359], [719.039734, 4221.24707], [732.277832, 4293.580566], [732.417725, 345825.59375], [733.423523, 16133.166992]], "ms2_explained_intensity": 0.5214}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "642.422000", "EXACTMASS": "641.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N5O6/c1-21(4-9-30(41)38-19-32(43)44)26-7-8-27-25-6-5-22-16-23(10-13-34(22,2)28(25)11-14-35(26,27)3)37-15-12-31(42)40-29(33(45)46)17-24-18-36-20-39-24/h18,20-23,25-29,37H,4-17,19H2,1-3H3,(H,36,39)(H,38,41)(H,40,42)(H,43,44)(H,45,46)/t21-,22-,23?,25+,26-,27+,28+,29?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357600", "EXTRACTSCAN": "512", "SCANS": "172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "172", "FORMULA": "C35H55N5O6", "INCHIAUX": "HRAYRXUOOVIOOP-DCPMJVKZSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-08fv-0910002000-56ccc8a67157fe679731"}, "peaks": [[50.199299, 47566.859375], [56.15102, 60509.652344], [61.37146, 61295.835938], [71.380203, 385691.8125], [76.039673, 213608.296875], [81.070412, 74866.648438], [83.061157, 150824.640625], [90.055481, 85929.914062], [92.54969, 414908.21875], [92.556183, 115985.664062], [93.045227, 72879.117188], [93.070374, 125353.9375], [95.06076, 197876.859375], [95.085968, 159282.453125], [105.070534, 136704.65625], [107.085823, 209316.09375], [109.101303, 132104.671875], [110.071564, 6767146.0], [119.085602, 132343.484375], [120.919113, 65450.628906], [121.101051, 263015.8125], [122.071609, 192110.921875], [128.934265, 76298.859375], [131.085114, 85778.40625], [133.101395, 189291.125], [135.116714, 310726.78125], [138.065384, 68804.210938], [145.101791, 100038.25], [146.071213, 76738.3125], [147.116684, 220114.5625], [149.132477, 120164.625], [152.081711, 2099025.25], [156.076645, 3962829.5], [158.081314, 101381.195312], [159.117386, 180431.65625], [161.132294, 152646.734375], [163.111862, 143946.546875], [163.14798, 154842.0625], [164.081757, 560989.5], [173.131989, 90578.015625], [175.14917, 80396.804688], [177.127258, 155277.34375], [180.061829, 108220.3125], [180.07666, 817545.0625], [181.108185, 172258.21875], [184.786301, 64141.605469], [189.163834, 80888.632812], [192.076538, 146726.234375], [198.072266, 49946.820312], [198.087067, 4488774.0], [202.244583, 66284.273438], [202.7323, 76506.203125], [210.087189, 1884228.5], [213.163208, 136437.5], [215.179291, 80252.09375], [227.11319, 534084.9375], [227.178726, 121660.773438], [231.175644, 78404.109375], [241.195023, 89157.984375], [252.159988, 75603.335938], [323.273834, 187121.078125], [341.283783, 207589.078125], [356.90979, 72447.804688], [370.309753, 81734.015625], [416.316528, 146083.640625], [445.341614, 559533.0625], [505.363403, 1453558.0], [642.313293, 168166.859375], [642.421753, 6967874.0], [643.424927, 142247.765625]], "ms2_explained_intensity": 0.7691}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "642.422000", "EXACTMASS": "641.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N5O6/c1-21(4-9-30(41)38-19-32(43)44)26-7-8-27-25-6-5-22-16-23(10-13-34(22,2)28(25)11-14-35(26,27)3)37-15-12-31(42)40-29(33(45)46)17-24-18-36-20-39-24/h18,20-23,25-29,37H,4-17,19H2,1-3H3,(H,36,39)(H,38,41)(H,40,42)(H,43,44)(H,45,46)/t21-,22-,23?,25+,26-,27+,28+,29?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357601", "EXTRACTSCAN": "513", "SCANS": "173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "173", "FORMULA": "C35H55N5O6", "INCHIAUX": "HRAYRXUOOVIOOP-DCPMJVKZSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-08fu-1910002000-704e06a86114b9fb4475"}, "peaks": [[50.852749, 45439.726562], [52.215939, 39425.394531], [56.151051, 61650.804688], [65.502403, 41704.527344], [67.054802, 51770.007812], [70.06575, 62339.929688], [71.38018, 316741.15625], [76.039864, 241405.078125], [79.054443, 47187.824219], [81.070389, 191283.671875], [83.060982, 108810.984375], [90.055443, 127098.757812], [91.054749, 51182.886719], [92.549316, 308476.3125], [92.555634, 96915.257812], [93.045052, 67037.140625], [93.070221, 183276.765625], [93.577026, 40877.085938], [95.060593, 292285.15625], [95.085907, 282659.03125], [96.706932, 49230.460938], [105.070259, 177807.421875], [107.085907, 312617.25], [109.101372, 145068.8125], [110.07151, 6829997.0], [112.838333, 47666.679688], [119.085617, 179107.78125], [121.101173, 264622.6875], [122.071228, 384927.4375], [131.085648, 59556.5], [133.100891, 305976.9375], [135.117004, 272484.53125], [136.793869, 43867.957031], [138.06572, 93466.382812], [138.091522, 48464.105469], [144.262314, 47915.101562], [145.100677, 109520.6875], [146.060043, 86172.421875], [146.071121, 71282.820312], [147.116638, 183714.984375], [149.096069, 60081.617188], [149.132553, 173729.859375], [152.069077, 53191.660156], [152.08168, 2105664.0], [156.057556, 69523.03125], [156.076569, 3623517.25], [158.08223, 53852.609375], [159.116943, 149009.828125], [160.660797, 50665.367188], [161.13208, 237712.984375], [163.111496, 58537.203125], [163.148178, 128358.9375], [164.081528, 689645.875], [173.132263, 114168.59375], [175.148605, 124850.585938], [177.127121, 307045.1875], [177.163239, 52938.324219], [180.076523, 786453.1875], [180.921005, 47983.546875], [181.1082, 304258.96875], [185.131943, 70651.515625], [189.162857, 71387.765625], [191.143112, 85729.59375], [192.077087, 138058.5625], [198.072662, 33678.445312], [198.087082, 3367512.0], [201.162811, 77448.0625], [209.102417, 115513.140625], [210.087021, 1887007.5], [213.164124, 110957.679688], [215.179794, 46486.488281], [227.113525, 975939.75], [245.292542, 47309.042969], [323.27182, 134870.921875], [339.477478, 58135.695312], [341.283966, 144133.328125], [416.318878, 80131.804688], [445.342072, 552821.875], [505.362396, 1325805.25], [519.421631, 57073.023438], [642.421631, 5814222.0]], "ms2_explained_intensity": 0.8053}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "642.424000", "EXACTMASS": "641.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N5O6/c1-21(4-9-30(41)38-19-32(43)44)26-7-8-27-25-6-5-22-16-23(10-13-34(22,2)28(25)11-14-35(26,27)3)37-15-12-31(42)40-29(33(45)46)17-24-18-36-20-39-24/h18,20-23,25-29,37H,4-17,19H2,1-3H3,(H,36,39)(H,38,41)(H,40,42)(H,43,44)(H,45,46)/t21-,22-,23?,25+,26-,27+,28+,29?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:3009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357602", "EXTRACTSCAN": "514", "SCANS": "174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "174", "FORMULA": "C35H55N5O6", "INCHIAUX": "HRAYRXUOOVIOOP-DCPMJVKZSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0002-2000090000-81e61089a1370bfb1919"}, "peaks": [[50.649311, 2486.33374], [52.68396, 2560.10498], [54.270351, 2708.324219], [54.57708, 2501.713135], [63.02882, 2588.041504], [66.264748, 13666.836914], [72.045174, 3605.874756], [72.701073, 2675.992676], [74.096947, 9141.709961], [82.007889, 2735.045654], [84.3489, 2793.413574], [92.551247, 17595.027344], [100.075798, 8142.554688], [123.339058, 3208.071533], [156.138062, 8373.633789], [162.22377, 3087.185791], [241.510345, 3122.560303], [247.084091, 3819.028564], [247.375549, 3361.359375], [249.100266, 3807.9646], [261.100952, 8471.665039], [275.116852, 7736.688477], [312.540771, 3636.390381], [373.021088, 3193.692383], [405.691864, 3463.346191], [487.541229, 3507.550537], [505.286041, 8853.87207], [523.292908, 22751.613281], [596.383667, 234262.15625], [596.464661, 2354.629395], [597.385925, 5841.185059], [608.95636, 3540.935547], [642.461792, 17235.507812], [671.849243, 3560.684082]], "ms2_explained_intensity": 0.7325}, {"metadata": {"COMPOUND_NAME": "Carnosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "642.425000", "EXACTMASS": "641.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N5O6/c1-21(4-9-30(41)38-19-32(43)44)26-7-8-27-25-6-5-22-16-23(10-13-34(22,2)28(25)11-14-35(26,27)3)37-15-12-31(42)40-29(33(45)46)17-24-18-36-20-39-24/h18,20-23,25-29,37H,4-17,19H2,1-3H3,(H,36,39)(H,38,41)(H,40,42)(H,43,44)(H,45,46)/t21-,22-,23?,25+,26-,27+,28+,29?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:3093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357603", "EXTRACTSCAN": "515", "SCANS": "175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "175", "FORMULA": "C35H55N5O6", "INCHIAUX": "HRAYRXUOOVIOOP-DCPMJVKZSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0002-1110090000-91978c253671685c7d52"}, "peaks": [[63.2328, 2815.324219], [66.264771, 20804.080078], [69.901573, 2857.332275], [72.044899, 11493.490234], [74.096848, 12029.657227], [76.986938, 2788.401611], [92.551308, 14570.569336], [93.070473, 3540.08252], [100.076027, 21135.675781], [100.549294, 3036.735352], [128.106461, 3331.190186], [149.854294, 3549.448486], [156.137802, 9725.616211], [158.842087, 3705.893799], [177.126846, 3752.610107], [180.433731, 3502.399414], [235.086014, 9560.005859], [247.086014, 7126.541992], [249.101379, 5062.455566], [261.101685, 11089.24707], [273.101685, 12292.632812], [274.109161, 6907.797363], [275.116821, 6338.445312], [277.097595, 4566.273438], [287.117126, 8271.689453], [299.116608, 5175.635254], [301.134857, 4219.619141], [327.146698, 5384.960449], [355.178741, 3430.813965], [383.422241, 3473.018555], [485.539795, 4078.075684], [505.282501, 8731.100586], [552.356323, 4180.813965], [578.375244, 17644.244141], [596.38324, 391462.1875], [597.385071, 4374.249512], [642.428223, 5321.058594]], "ms2_explained_intensity": 0.8829}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "591.411000", "EXACTMASS": "590.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N4O6/c1-19(6-11-27(37)35-18-28(38)39)23-9-10-24-22-8-7-20-17-21(36-26(29(40)41)5-4-16-34-30(33)42)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26,36H,4-18H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)(H3,33,34,42)/t19-,20-,21?,22+,23-,24+,25+,26+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357604", "EXTRACTSCAN": "516", "SCANS": "176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "176", "FORMULA": "C32H54N4O6", "INCHIAUX": "KJHNLLZAJHNTAQ-GPEQUDIHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052f-1900040000-69de2490c2fefaee724f"}, "peaks": [[55.054989, 44376.53125], [63.82011, 58781.203125], [65.712181, 241212.5], [67.054787, 61307.402344], [70.062134, 40276.929688], [70.065826, 754787.8125], [75.073647, 25044.814453], [76.036331, 23694.693359], [76.039993, 272104.625], [79.054604, 37508.5], [79.651672, 25162.726562], [81.070473, 227368.53125], [83.085831, 49552.796875], [85.064842, 32137.738281], [86.060287, 29599.693359], [91.054863, 46442.230469], [92.553551, 144182.125], [93.070473, 128251.453125], [95.081421, 23529.457031], [95.085983, 266532.65625], [97.065224, 29011.279297], [97.076263, 44946.375], [105.070122, 148702.171875], [107.085716, 300565.78125], [109.101357, 175878.578125], [111.080963, 24288.923828], [113.062988, 32272.712891], [113.071114, 1333446.125], [113.079262, 35899.679688], [114.055107, 252574.296875], [115.086838, 397281.8125], [116.070709, 174290.796875], [119.085381, 144642.28125], [121.101158, 305592.1875], [123.080597, 34412.523438], [123.116814, 75523.460938], [130.097198, 37772.042969], [131.085678, 52274.445312], [133.101318, 196522.734375], [135.116882, 331766.25], [137.095749, 29698.203125], [137.132721, 37747.128906], [138.090607, 29836.693359], [141.065506, 57526.042969], [142.049423, 44523.347656], [143.084534, 36803.140625], [145.101089, 175288.21875], [147.116669, 175786.640625], [149.096375, 26383.589844], [149.132202, 265611.4375], [151.111877, 53942.246094], [157.100723, 45819.152344], [158.080811, 109154.414062], [159.076202, 3902481.5], [159.116394, 218856.140625], [161.132278, 162964.5], [163.111267, 94067.96875], [163.147903, 213246.265625], [165.127213, 31067.880859], [171.11644, 75468.226562], [172.096191, 44166.773438], [173.132065, 108744.664062], [175.112686, 32041.773438], [175.147491, 129315.476562], [176.102707, 1301573.125], [177.127029, 235632.25], [177.163513, 62599.402344], [185.132477, 59747.140625], [187.147781, 121003.679688], [189.163666, 95705.679688], [191.1427, 104495.9375], [199.148651, 65497.851562], [201.163116, 69406.992188], [203.179214, 80073.992188], [205.158493, 31185.087891], [213.16394, 132590.53125], [215.179199, 83555.8125], [217.195953, 36855.996094], [226.143951, 36806.667969], [227.179077, 104700.039062], [229.196274, 42001.347656], [231.174332, 63253.636719], [241.19458, 108625.125], [243.209824, 28994.359375], [252.158417, 38983.5625], [266.175476, 26605.443359], [267.211975, 32513.001953], [294.207703, 39904.550781], [299.273438, 28995.525391], [306.208191, 41350.269531], [323.273102, 411794.96875], [341.282471, 376926.375], [416.315125, 402447.09375], [433.343445, 54301.710938], [530.389709, 65311.265625], [545.30719, 30994.476562], [548.407043, 138411.53125], [574.383911, 1226545.5], [591.410767, 4336074.5]], "ms2_explained_intensity": 0.7442}, {"metadata": {"COMPOUND_NAME": "Citrulline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "591.413000", "EXACTMASS": "590.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N4O6/c1-19(6-11-27(37)35-18-28(38)39)23-9-10-24-22-8-7-20-17-21(36-26(29(40)41)5-4-16-34-30(33)42)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26,36H,4-18H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)(H3,33,34,42)/t19-,20-,21?,22+,23-,24+,25+,26+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357605", "EXTRACTSCAN": "517", "SCANS": "177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "177", "FORMULA": "C32H54N4O6", "INCHIAUX": "KJHNLLZAJHNTAQ-GPEQUDIHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-05fu-2900050000-9dfbf7a2f787c2239b14"}, "peaks": [[55.055031, 14506.407227], [56.0513, 11936.603516], [61.207031, 10680.510742], [63.820419, 41138.171875], [65.708794, 26392.820312], [65.712219, 42676.898438], [67.054916, 17306.810547], [70.065811, 168671.625], [74.128433, 11311.597656], [74.707977, 10851.438477], [76.040062, 79698.492188], [78.265694, 12379.818359], [79.055222, 16186.591797], [81.070297, 61578.855469], [83.085983, 27066.693359], [83.522163, 14448.604492], [91.054779, 19729.154297], [92.338997, 14181.371094], [92.547653, 23727.109375], [92.55381, 93918.328125], [93.070374, 65929.03125], [95.085953, 67797.289062], [98.096779, 33981.609375], [101.857521, 12835.244141], [105.070267, 20387.394531], [107.085854, 78382.640625], [109.101486, 59309.425781], [111.080513, 15020.538086], [111.465683, 16558.720703], [113.071159, 248528.953125], [114.055153, 51862.550781], [115.086899, 90436.171875], [115.094566, 12732.365234], [116.070869, 54225.238281], [119.085564, 51773.0], [120.08094, 17460.308594], [121.10141, 90240.734375], [123.116882, 34775.140625], [131.085739, 32863.242188], [133.101654, 61237.4375], [135.116501, 109524.445312], [145.101166, 47717.683594], [147.116562, 75054.46875], [147.940948, 12818.134766], [149.13208, 71752.140625], [151.111313, 22145.943359], [157.088821, 20882.546875], [157.100967, 17960.628906], [157.13382, 53893.332031], [158.081223, 38177.269531], [158.096268, 70618.507812], [159.076248, 790507.3125], [159.116577, 66573.375], [161.070969, 35934.851562], [161.132477, 59286.847656], [163.112076, 28207.494141], [163.148041, 59496.414062], [165.127182, 17347.773438], [170.097061, 21252.296875], [171.116318, 23490.476562], [173.132446, 50281.339844], [175.087311, 17220.345703], [175.148163, 49248.539062], [176.102707, 135243.984375], [177.127243, 78370.5625], [177.163849, 16932.466797], [185.132706, 22752.046875], [187.148163, 49652.59375], [189.16333, 36774.601562], [191.143143, 35199.300781], [199.148331, 18213.027344], [201.163452, 31994.082031], [203.179489, 24333.375], [205.159073, 23281.433594], [212.246628, 14002.849609], [213.163788, 40494.953125], [215.179459, 27141.869141], [217.194901, 35293.972656], [226.144333, 19253.03125], [227.179886, 39498.164062], [240.158951, 18034.96875], [252.160797, 20251.714844], [280.192261, 16841.388672], [323.273315, 113475.132812], [341.282959, 95371.226562], [416.314911, 93994.523438], [433.344086, 34987.984375], [437.739136, 12891.1875], [530.394958, 71422.375], [531.38031, 37354.242188], [542.692749, 15980.552734], [548.406799, 52860.433594], [561.676575, 15130.134766], [573.446899, 28593.136719], [574.384094, 786965.0], [591.406067, 733766.125], [592.412476, 23479.085938], [611.660706, 13726.458008]], "ms2_explained_intensity": 0.8018}, {"metadata": {"COMPOUND_NAME": "Epinephrine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "599.404000", "EXACTMASS": "598.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H54N2O6/c1-21(5-12-32(41)36-19-33(42)43)26-9-10-27-25-8-7-23-18-24(13-15-34(23,2)28(25)14-16-35(26,27)3)37(4)20-31(40)22-6-11-29(38)30(39)17-22/h6,11,17,21,23-28,31,38-40H,5,7-10,12-16,18-20H2,1-4H3,(H,36,41)(H,42,43)/t21-,23-,24?,25+,26-,27+,28+,31?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357606", "EXTRACTSCAN": "518", "SCANS": "178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "178", "FORMULA": "C35H54N2O6", "INCHIAUX": "ISDFUUQUHWVQAX-DOWJKLNMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0f6t-2900030000-e4578f43e68931f193e2"}, "peaks": [[54.442558, 2837.939697], [58.544949, 2869.113525], [64.59903, 4568.44873], [66.600487, 16226.857422], [67.054909, 9303.676758], [69.070442, 4945.911621], [76.03994, 41618.40625], [79.054932, 7770.837891], [81.070511, 22735.357422], [83.085876, 7261.105957], [85.065323, 3213.588867], [91.05471, 28783.689453], [92.548286, 9404.542969], [92.55481, 11873.582031], [93.070503, 25672.935547], [95.049599, 7252.382324], [95.085899, 32256.625], [97.10083, 3608.677979], [105.070137, 16275.210938], [107.085747, 37236.867188], [109.065277, 3733.911133], [109.10144, 25944.638672], [119.049171, 34095.992188], [119.085602, 16467.552734], [121.101227, 36088.449219], [123.116966, 9689.411133], [130.06485, 6689.657227], [131.085571, 10832.016602], [133.101013, 25953.039062], [135.116684, 45587.207031], [136.051819, 5200.754883], [137.059464, 25671.160156], [137.095718, 4946.47998], [143.085724, 7196.672852], [145.101166, 20310.044922], [146.060303, 5391.417969], [147.116577, 29795.957031], [149.09642, 4951.371094], [149.132355, 36330.335938], [149.322678, 3163.664062], [151.065308, 5364.017578], [151.07518, 343999.71875], [151.111343, 6566.40918], [157.101288, 9241.124023], [158.081177, 11473.805664], [159.116547, 25749.642578], [161.132202, 23275.269531], [163.111877, 16401.935547], [163.147919, 25405.695312], [165.127426, 5198.549316], [166.085968, 7045.921875], [168.064804, 4723.073242], [171.116287, 5723.174316], [172.096649, 4628.737305], [173.132751, 12453.256836], [175.148514, 14008.140625], [177.126892, 31746.054688], [177.163376, 7923.703125], [177.684174, 3743.627686], [179.143387, 3731.334717], [184.096436, 40229.011719], [185.132523, 6048.345703], [187.147461, 15707.52832], [189.162704, 15876.481445], [191.143402, 10222.287109], [199.148376, 9248.371094], [201.163773, 10712.306641], [203.180405, 7856.521484], [213.163544, 17284.060547], [215.179428, 10227.333008], [217.158936, 3791.992432], [217.19519, 6463.959961], [227.17923, 14282.09668], [229.194458, 4666.446777], [231.173569, 4606.945312], [240.161301, 4974.32373], [241.130554, 5190.763672], [241.195786, 6558.534668], [245.189362, 6039.225586], [266.175201, 4101.565918], [280.191315, 3881.489258], [306.203674, 3521.593262], [311.147675, 4377.67041], [323.273224, 39393.164062], [341.28421, 37619.023438], [416.315216, 33049.542969], [445.340485, 17794.757812], [553.463257, 3287.272949], [560.442078, 3700.575439], [581.394531, 91035.585938], [599.405151, 333864.875], [600.398865, 9152.655273]], "ms2_explained_intensity": 0.791}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.416000", "EXACTMASS": "577.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O6/c1-19(4-11-28(37)34-18-29(38)39)24-8-9-25-23-7-5-20-16-21(35-27(30(40)41)10-6-22(36)17-33)12-14-31(20,2)26(23)13-15-32(24,25)3/h19-27,35-36H,4-18,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357607", "EXTRACTSCAN": "519", "SCANS": "179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "179", "INCHIAUX": "VEVURPVEZOFKBC-WUHXMPMFSA-N", "FORMULA": "C32H55N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-2900080000-0cf2b83bc11022a414c1"}, "peaks": [[55.054878, 38600.855469], [56.050251, 16957.158203], [64.264587, 28833.5625], [64.268356, 192319.640625], [67.054878, 43702.664062], [67.069656, 12954.178711], [73.670486, 12081.342773], [74.0242, 14426.947266], [76.040077, 118222.929688], [79.054878, 30742.273438], [79.761742, 12601.130859], [81.07058, 113571.851562], [82.065681, 205299.03125], [83.086014, 45631.523438], [84.081413, 26620.048828], [90.331169, 11050.724609], [91.054688, 29371.097656], [92.553047, 65906.664062], [93.070282, 74664.78125], [95.08606, 143260.671875], [97.294937, 15812.125977], [100.076187, 169528.609375], [105.070343, 56868.882812], [106.050583, 13795.890625], [107.085854, 142838.03125], [109.101372, 95038.484375], [112.076317, 19965.707031], [119.085541, 86628.007812], [121.101257, 153299.84375], [122.938347, 12835.608398], [123.080299, 15346.234375], [123.11692, 36883.195312], [128.070633, 757006.5625], [128.080368, 28803.378906], [131.085388, 35948.464844], [133.101105, 110129.265625], [135.116898, 161520.734375], [143.08548, 26679.875], [145.097, 236108.1875], [146.081329, 98822.289062], [147.116516, 114837.070312], [149.095749, 15174.43457], [149.132477, 155105.625], [151.112305, 19937.794922], [157.100861, 25137.306641], [158.081192, 54832.726562], [159.116684, 134202.515625], [161.132385, 75903.6875], [163.107651, 282331.5], [163.147842, 77733.382812], [165.126678, 12982.458008], [170.680786, 11782.06543], [171.117325, 20559.703125], [173.132446, 47079.359375], [175.110138, 14685.657227], [175.148102, 43175.183594], [177.127258, 137577.515625], [177.163498, 29528.025391], [184.096375, 18003.798828], [185.132721, 33132.355469], [187.148193, 57709.605469], [189.12709, 13577.52832], [189.1642, 45890.527344], [191.143097, 44963.789062], [199.148163, 29255.447266], [201.164032, 30361.230469], [203.179718, 27549.46875], [213.163589, 57701.070312], [215.179855, 29522.474609], [217.194138, 22970.445312], [221.155975, 16123.06543], [227.17894, 38282.203125], [229.193985, 21440.636719], [231.173462, 20533.597656], [238.143646, 16629.248047], [241.194656, 45492.425781], [243.212509, 15794.619141], [257.016205, 12855.783203], [259.207672, 19712.669922], [267.21286, 15476.070312], [297.255432, 15316.814453], [323.27298, 125425.445312], [341.282928, 130152.09375], [398.304077, 17659.568359], [416.315796, 48453.515625], [433.342407, 29529.787109], [489.463776, 13482.779297], [515.383545, 25980.335938], [560.406433, 129932.867188], [578.415955, 3428238.0], [579.418762, 24656.582031], [588.985168, 14542.34668]], "ms2_explained_intensity": 0.5659}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.416000", "EXACTMASS": "577.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O6/c1-19(4-11-28(37)34-18-29(38)39)24-8-9-25-23-7-5-20-16-21(35-27(30(40)41)10-6-22(36)17-33)12-14-31(20,2)26(23)13-15-32(24,25)3/h19-27,35-36H,4-18,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357608", "EXTRACTSCAN": "520", "SCANS": "180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "180", "INCHIAUX": "VEVURPVEZOFKBC-WUHXMPMFSA-N", "FORMULA": "C32H55N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-2900060000-eaf878aae19afaee4148"}, "peaks": [[52.73682, 13599.948242], [52.965309, 14394.115234], [55.055038, 93266.546875], [56.05022, 67980.085938], [56.417, 15067.523438], [62.037201, 18555.996094], [64.025917, 19461.365234], [64.264572, 43752.976562], [64.268311, 329005.03125], [67.054779, 76956.039062], [69.070427, 18892.957031], [74.024162, 70559.601562], [76.036247, 22436.240234], [76.039993, 274293.125], [79.054779, 53914.53125], [81.070473, 269506.625], [82.060883, 31083.664062], [82.065666, 534794.8125], [83.086021, 61835.992188], [84.081284, 72197.539062], [91.054649, 48147.609375], [92.55249, 96953.851562], [93.070343, 134776.96875], [95.086029, 273850.0625], [97.065247, 33521.726562], [97.101593, 27245.007812], [98.277458, 18071.892578], [99.091904, 28465.650391], [100.07605, 491601.3125], [105.070213, 165274.25], [107.085732, 278882.25], [109.065437, 25563.376953], [109.101532, 187479.359375], [112.075813, 21922.880859], [113.835732, 21938.859375], [117.070129, 25470.474609], [117.411377, 20687.4375], [119.085854, 119910.507812], [121.101273, 296669.3125], [123.116676, 69507.742188], [127.087097, 26768.970703], [128.070618, 1863265.5], [131.085388, 62826.324219], [133.101089, 176874.921875], [135.080688, 20488.90625], [135.116714, 339033.46875], [137.096573, 19961.771484], [137.132278, 21055.023438], [143.085876, 34874.808594], [145.096939, 633270.6875], [146.081055, 233058.8125], [147.116577, 203273.765625], [149.096375, 47956.863281], [149.132217, 322206.71875], [151.111877, 61939.628906], [157.101242, 46797.878906], [158.080978, 99841.21875], [159.116669, 226754.796875], [161.132126, 152746.609375], [163.107483, 770844.3125], [163.147827, 173462.453125], [165.127625, 34315.851562], [171.116959, 45745.820312], [172.097382, 36097.984375], [173.13298, 104921.648438], [175.148193, 105031.78125], [177.127243, 244758.953125], [177.163483, 67518.09375], [185.132111, 36398.609375], [186.112747, 21815.792969], [187.147766, 136528.609375], [189.163025, 101491.101562], [191.143204, 87134.898438], [199.14798, 73662.695312], [201.163712, 67372.851562], [203.179382, 81074.484375], [205.159393, 50379.386719], [213.163391, 118420.46875], [215.179855, 73045.179688], [217.194839, 46852.347656], [219.174911, 24538.400391], [226.144089, 31944.367188], [227.179382, 90095.085938], [231.174591, 50788.605469], [233.189514, 21678.708984], [241.194672, 69264.984375], [243.211029, 38519.28125], [245.190521, 39865.703125], [252.158813, 33471.039062], [259.204803, 38493.253906], [267.213715, 23460.914062], [295.490265, 19425.630859], [323.272888, 249265.640625], [341.283325, 215276.1875], [416.31546, 127867.296875], [496.074158, 20325.509766], [508.691437, 23776.966797], [526.2677, 19462.738281], [560.405945, 142605.5], [565.805847, 22726.648438], [578.415466, 6016918.0]], "ms2_explained_intensity": 0.6317}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.416000", "EXACTMASS": "577.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O6/c1-19(4-11-28(37)35-18-29(38)39)24-8-9-25-23-7-5-20-16-21(34-17-22(36)6-10-27(33)30(40)41)12-14-31(20,2)26(23)13-15-32(24,25)3/h19-27,34,36H,4-18,33H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t19-,20-,21?,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357609", "EXTRACTSCAN": "521", "SCANS": "181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "181", "INCHIAUX": "OQWUAHRMKADHLG-WUHXMPMFSA-N", "FORMULA": "C32H55N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-2900080000-0cf2b83bc11022a414c1"}, "peaks": [[55.054878, 38600.855469], [56.050251, 16957.158203], [64.264587, 28833.5625], [64.268356, 192319.640625], [67.054878, 43702.664062], [67.069656, 12954.178711], [73.670486, 12081.342773], [74.0242, 14426.947266], [76.040077, 118222.929688], [79.054878, 30742.273438], [79.761742, 12601.130859], [81.07058, 113571.851562], [82.065681, 205299.03125], [83.086014, 45631.523438], [84.081413, 26620.048828], [90.331169, 11050.724609], [91.054688, 29371.097656], [92.553047, 65906.664062], [93.070282, 74664.78125], [95.08606, 143260.671875], [97.294937, 15812.125977], [100.076187, 169528.609375], [105.070343, 56868.882812], [106.050583, 13795.890625], [107.085854, 142838.03125], [109.101372, 95038.484375], [112.076317, 19965.707031], [119.085541, 86628.007812], [121.101257, 153299.84375], [122.938347, 12835.608398], [123.080299, 15346.234375], [123.11692, 36883.195312], [128.070633, 757006.5625], [128.080368, 28803.378906], [131.085388, 35948.464844], [133.101105, 110129.265625], [135.116898, 161520.734375], [143.08548, 26679.875], [145.097, 236108.1875], [146.081329, 98822.289062], [147.116516, 114837.070312], [149.095749, 15174.43457], [149.132477, 155105.625], [151.112305, 19937.794922], [157.100861, 25137.306641], [158.081192, 54832.726562], [159.116684, 134202.515625], [161.132385, 75903.6875], [163.107651, 282331.5], [163.147842, 77733.382812], [165.126678, 12982.458008], [170.680786, 11782.06543], [171.117325, 20559.703125], [173.132446, 47079.359375], [175.110138, 14685.657227], [175.148102, 43175.183594], [177.127258, 137577.515625], [177.163498, 29528.025391], [184.096375, 18003.798828], [185.132721, 33132.355469], [187.148193, 57709.605469], [189.12709, 13577.52832], [189.1642, 45890.527344], [191.143097, 44963.789062], [199.148163, 29255.447266], [201.164032, 30361.230469], [203.179718, 27549.46875], [213.163589, 57701.070312], [215.179855, 29522.474609], [217.194138, 22970.445312], [221.155975, 16123.06543], [227.17894, 38282.203125], [229.193985, 21440.636719], [231.173462, 20533.597656], [238.143646, 16629.248047], [241.194656, 45492.425781], [243.212509, 15794.619141], [257.016205, 12855.783203], [259.207672, 19712.669922], [267.21286, 15476.070312], [297.255432, 15316.814453], [323.27298, 125425.445312], [341.282928, 130152.09375], [398.304077, 17659.568359], [416.315796, 48453.515625], [433.342407, 29529.787109], [489.463776, 13482.779297], [515.383545, 25980.335938], [560.406433, 129932.867188], [578.415955, 3428238.0], [579.418762, 24656.582031], [588.985168, 14542.34668]], "ms2_explained_intensity": 0.5659}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.416000", "EXACTMASS": "577.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O6/c1-19(4-11-28(37)35-18-29(38)39)24-8-9-25-23-7-5-20-16-21(34-17-22(36)6-10-27(33)30(40)41)12-14-31(20,2)26(23)13-15-32(24,25)3/h19-27,34,36H,4-18,33H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t19-,20-,21?,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357610", "EXTRACTSCAN": "522", "SCANS": "182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "182", "INCHIAUX": "OQWUAHRMKADHLG-WUHXMPMFSA-N", "FORMULA": "C32H55N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-2900060000-eaf878aae19afaee4148"}, "peaks": [[52.73682, 13599.948242], [52.965309, 14394.115234], [55.055038, 93266.546875], [56.05022, 67980.085938], [56.417, 15067.523438], [62.037201, 18555.996094], [64.025917, 19461.365234], [64.264572, 43752.976562], [64.268311, 329005.03125], [67.054779, 76956.039062], [69.070427, 18892.957031], [74.024162, 70559.601562], [76.036247, 22436.240234], [76.039993, 274293.125], [79.054779, 53914.53125], [81.070473, 269506.625], [82.060883, 31083.664062], [82.065666, 534794.8125], [83.086021, 61835.992188], [84.081284, 72197.539062], [91.054649, 48147.609375], [92.55249, 96953.851562], [93.070343, 134776.96875], [95.086029, 273850.0625], [97.065247, 33521.726562], [97.101593, 27245.007812], [98.277458, 18071.892578], [99.091904, 28465.650391], [100.07605, 491601.3125], [105.070213, 165274.25], [107.085732, 278882.25], [109.065437, 25563.376953], [109.101532, 187479.359375], [112.075813, 21922.880859], [113.835732, 21938.859375], [117.070129, 25470.474609], [117.411377, 20687.4375], [119.085854, 119910.507812], [121.101273, 296669.3125], [123.116676, 69507.742188], [127.087097, 26768.970703], [128.070618, 1863265.5], [131.085388, 62826.324219], [133.101089, 176874.921875], [135.080688, 20488.90625], [135.116714, 339033.46875], [137.096573, 19961.771484], [137.132278, 21055.023438], [143.085876, 34874.808594], [145.096939, 633270.6875], [146.081055, 233058.8125], [147.116577, 203273.765625], [149.096375, 47956.863281], [149.132217, 322206.71875], [151.111877, 61939.628906], [157.101242, 46797.878906], [158.080978, 99841.21875], [159.116669, 226754.796875], [161.132126, 152746.609375], [163.107483, 770844.3125], [163.147827, 173462.453125], [165.127625, 34315.851562], [171.116959, 45745.820312], [172.097382, 36097.984375], [173.13298, 104921.648438], [175.148193, 105031.78125], [177.127243, 244758.953125], [177.163483, 67518.09375], [185.132111, 36398.609375], [186.112747, 21815.792969], [187.147766, 136528.609375], [189.163025, 101491.101562], [191.143204, 87134.898438], [199.14798, 73662.695312], [201.163712, 67372.851562], [203.179382, 81074.484375], [205.159393, 50379.386719], [213.163391, 118420.46875], [215.179855, 73045.179688], [217.194839, 46852.347656], [219.174911, 24538.400391], [226.144089, 31944.367188], [227.179382, 90095.085938], [231.174591, 50788.605469], [233.189514, 21678.708984], [241.194672, 69264.984375], [243.211029, 38519.28125], [245.190521, 39865.703125], [252.158813, 33471.039062], [259.204803, 38493.253906], [267.213715, 23460.914062], [295.490265, 19425.630859], [323.272888, 249265.640625], [341.283325, 215276.1875], [416.31546, 127867.296875], [496.074158, 20325.509766], [508.691437, 23776.966797], [526.2677, 19462.738281], [560.405945, 142605.5], [565.805847, 22726.648438], [578.415466, 6016918.0]], "ms2_explained_intensity": 0.6317}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "560.442000", "EXACTMASS": "559.435", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C33H57N3O4/c1-22(8-13-30(38)36-21-31(39)40)27-11-12-28-26-10-9-24-20-25(35-19-7-5-6-18-34-23(2)37)14-16-32(24,3)29(26)15-17-33(27,28)4/h22,24-29,35H,5-21H2,1-4H3,(H,34,37)(H,36,38)(H,39,40)/t22-,24-,25?,26+,27-,28+,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357611", "EXTRACTSCAN": "523", "SCANS": "183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "183", "FORMULA": "C33H57N3O4", "INCHIAUX": "VDJNITRQSLOYCQ-SSHAGVQMSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-03di-2700090000-22823af8eb0b5c9a71f0"}, "peaks": [[55.055012, 341217.4375], [60.045151, 424579.875], [62.26762, 692592.9375], [62.271179, 6194224.5], [65.06543, 359801.5625], [67.055038, 523998.28125], [69.070457, 862547.625], [72.044937, 1251779.625], [76.040009, 2135473.25], [79.054573, 339452.1875], [81.07032, 1940568.5], [83.085869, 554017.875], [86.096962, 10674109.0], [89.044037, 312402.5625], [91.054703, 305554.59375], [92.550201, 2053010.875], [93.07032, 1346410.375], [95.086037, 2747047.5], [105.070213, 1260403.375], [107.08577, 2786957.25], [109.065247, 331370.34375], [109.101418, 1873696.75], [111.080559, 369075.90625], [119.085426, 1441939.625], [121.100937, 2484062.75], [123.116814, 760874.5625], [126.710373, 315032.0625], [128.106979, 18108584.0], [131.085373, 765561.375], [133.101196, 1513829.125], [135.116791, 2699018.0], [137.132217, 502764.4375], [140.108002, 432897.625], [145.101471, 1423524.875], [145.133423, 36511612.0], [147.116638, 1987890.875], [149.096085, 348537.15625], [149.132416, 2654826.0], [151.111282, 657257.5625], [157.101227, 358519.09375], [158.081223, 840463.4375], [159.116669, 1372007.125], [161.131744, 1665334.5], [163.111832, 708959.375], [163.147797, 1361638.5], [171.117203, 357515.53125], [173.132492, 802358.75], [175.14827, 638636.0], [177.127151, 2845007.75], [177.164536, 390605.0625], [184.097366, 366343.0625], [187.147964, 1081037.25], [189.163498, 786248.8125], [191.142792, 876892.75], [201.163467, 409739.65625], [203.179062, 517716.21875], [205.157806, 482043.625], [213.162842, 1015389.8125], [215.178528, 410738.25], [227.179779, 487694.78125], [229.19516, 375944.25], [231.173431, 445479.71875], [241.195099, 415471.46875], [308.218872, 312058.65625], [323.271271, 1586901.25], [341.283386, 1103387.375], [368.711517, 321605.84375], [467.870697, 328509.28125], [485.408997, 957300.375], [560.441345, 111008632.0], [560.620117, 549479.875], [561.441528, 453518.90625], [578.152283, 351452.9375]], "ms2_explained_intensity": 0.4984}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "560.442000", "EXACTMASS": "559.435", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C33H57N3O4/c1-22(8-13-30(38)36-21-31(39)40)27-11-12-28-26-10-9-24-20-25(35-19-7-5-6-18-34-23(2)37)14-16-32(24,3)29(26)15-17-33(27,28)4/h22,24-29,35H,5-21H2,1-4H3,(H,34,37)(H,36,38)(H,39,40)/t22-,24-,25?,26+,27-,28+,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357612", "EXTRACTSCAN": "524", "SCANS": "184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "184", "FORMULA": "C33H57N3O4", "INCHIAUX": "VDJNITRQSLOYCQ-SSHAGVQMSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-03di-3900080000-64537bf4a3d3b399c7d4"}, "peaks": [[59.607052, 251059.265625], [60.04501, 401042.40625], [62.271172, 5212540.0], [65.064774, 245764.4375], [67.054657, 668183.625], [69.070412, 1028765.25], [72.045143, 1808054.75], [72.116402, 302032.15625], [75.270149, 287442.09375], [76.040024, 2688215.75], [79.054604, 649607.25], [80.480186, 288011.03125], [81.07045, 2241346.0], [83.085983, 578978.6875], [86.096962, 12605840.0], [91.054802, 401288.78125], [92.553253, 2313804.75], [93.070381, 2017414.125], [95.085938, 2805417.5], [97.514572, 306915.40625], [103.122993, 268630.125], [105.070038, 1072535.875], [107.079308, 290372.0], [107.085876, 3537337.5], [108.278397, 261947.328125], [109.065163, 416901.03125], [109.101433, 2194501.0], [119.08564, 1820638.5], [121.101334, 3944535.0], [123.116386, 480664.5625], [128.106995, 19097364.0], [128.114471, 232426.34375], [131.08551, 878054.6875], [133.101059, 2331112.5], [135.116531, 3247163.75], [137.095947, 332850.65625], [140.107681, 360123.03125], [145.102203, 1630126.5], [145.133408, 40339320.0], [147.116837, 2057033.125], [149.132446, 2853126.25], [151.112, 522957.0625], [157.101349, 717369.875], [158.08139, 1153028.5], [159.116623, 2250894.0], [161.131897, 1476064.375], [163.111389, 1234079.75], [163.148331, 1573526.375], [171.116562, 802703.875], [172.097031, 356409.71875], [173.132355, 1327741.875], [175.147614, 1089551.0], [177.12709, 3129638.75], [177.162918, 376196.4375], [185.132538, 565901.1875], [187.147949, 1099620.625], [189.163773, 699862.6875], [191.1427, 732603.25], [199.146973, 612751.625], [200.12738, 352957.53125], [201.163422, 848907.6875], [203.178925, 332978.9375], [203.449554, 354423.3125], [213.163345, 968453.5625], [215.179123, 476818.0], [219.175812, 441632.8125], [227.179352, 905283.75], [241.19519, 791519.3125], [323.272461, 1448120.125], [341.283783, 895089.6875], [560.441345, 97722840.0], [561.442627, 1794202.875]], "ms2_explained_intensity": 0.5539}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.369000", "EXACTMASS": "562.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H50N2O7/c1-18(5-10-27(35)32-16-28(36)37)23-8-9-24-22-7-6-20-15-21(33-26(29(38)39)17-40-19(2)34)11-13-30(20,3)25(22)12-14-31(23,24)4/h18,20-26,33H,5-17H2,1-4H3,(H,32,35)(H,36,37)(H,38,39)/t18-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357613", "EXTRACTSCAN": "525", "SCANS": "185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "185", "FORMULA": "C31H50N2O7", "INCHIAUX": "WOLKAOVTILTCAS-YHGNXJSSSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03dj-2921020000-21390e94f552b15f7e4c"}, "peaks": [[55.05505, 106722.867188], [58.057739, 37368.929688], [60.04501, 186169.203125], [60.196018, 35986.664062], [61.86301, 33474.46875], [62.596409, 259412.28125], [62.605331, 76424.054688], [63.606499, 36418.105469], [67.054893, 183506.375], [69.070267, 53015.054688], [75.282227, 41018.074219], [76.03997, 1055267.625], [79.054626, 195040.28125], [81.070503, 719133.4375], [83.085991, 203060.90625], [85.065224, 67051.054688], [86.096558, 55400.824219], [86.604424, 39745.648438], [88.03463, 80384.351562], [88.039833, 1329313.0], [91.054848, 130830.257812], [91.466698, 50194.457031], [92.552063, 319063.09375], [93.065063, 63046.371094], [93.070358, 646627.125], [95.049606, 53114.511719], [95.080406, 72593.125], [95.08596, 963140.125], [97.101578, 109603.40625], [102.055313, 148759.53125], [105.07029, 547586.0625], [106.050102, 1049119.375], [107.085838, 1024583.125], [109.101486, 665571.1875], [111.080467, 130097.109375], [112.075844, 82048.296875], [117.070168, 81094.671875], [119.085663, 450850.84375], [121.101219, 1036520.3125], [123.080467, 87165.75], [123.117126, 252047.546875], [125.095848, 69711.914062], [128.107056, 97882.328125], [130.049713, 483380.8125], [131.033905, 137665.078125], [131.085434, 267502.65625], [133.101151, 653675.625], [135.11673, 1334747.0], [137.09552, 90447.601562], [137.131943, 66164.929688], [138.090744, 51220.050781], [139.112396, 62459.882812], [143.085907, 96763.914062], [144.080444, 53086.890625], [145.10112, 546643.0], [145.133163, 239372.078125], [146.136505, 86493.367188], [147.11673, 729215.75], [148.060287, 2592840.5], [149.095734, 127142.078125], [149.132339, 1085722.5], [149.151886, 45910.570312], [151.111801, 263863.4375], [157.100998, 129274.6875], [158.081207, 449403.46875], [159.116791, 765790.8125], [161.132263, 691881.25], [163.111572, 366650.90625], [163.147705, 502140.03125], [165.127289, 143642.34375], [171.116638, 189051.59375], [172.096207, 191923.875], [173.132339, 440900.84375], [175.112106, 71773.789062], [175.147903, 348319.5], [177.127274, 991889.375], [177.163467, 317370.125], [179.142838, 126850.882812], [185.132233, 220689.1875], [186.112244, 85379.976562], [187.147858, 490285.65625], [189.163467, 384212.96875], [191.142975, 304228.9375], [191.179001, 45927.429688], [193.158447, 54699.019531], [198.110474, 56430.726562], [199.1483, 285784.09375], [201.163788, 395597.4375], [203.179642, 341268.84375], [205.15892, 172472.203125], [212.128479, 59432.585938], [213.163376, 520719.28125], [215.179047, 282741.96875], [217.158478, 90115.4375], [217.19455, 255308.875], [219.173813, 94231.046875], [224.12764, 56629.015625], [226.144089, 106954.1875], [227.178848, 402793.75], [229.194275, 168568.59375], [231.174149, 166697.875], [231.210754, 89183.109375], [233.188766, 49257.304688], [238.142975, 120643.65625], [240.158615, 142282.625], [241.195709, 217958.0], [243.209213, 107101.296875], [245.189377, 179584.921875], [252.158188, 254159.84375], [253.19487, 86083.351562], [254.174484, 92579.148438], [259.20517, 104308.328125], [266.174988, 128126.289062], [267.210175, 107743.976562], [280.189423, 132278.046875], [294.206238, 86969.945312], [299.272705, 73550.625], [306.204773, 90163.414062], [308.221863, 59352.246094], [320.221405, 115714.796875], [323.272675, 1701684.875], [334.237183, 52179.800781], [341.283051, 1656228.625], [398.304993, 58173.117188], [416.315308, 1751565.75], [503.34787, 71395.960938], [563.365234, 4599778.5], [563.450073, 1249969.625]], "ms2_explained_intensity": 0.8378}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.369000", "EXACTMASS": "562.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H50N2O7/c1-18(5-10-27(35)32-16-28(36)37)23-8-9-24-22-7-6-20-15-21(33-26(29(38)39)17-40-19(2)34)11-13-30(20,3)25(22)12-14-31(23,24)4/h18,20-26,33H,5-17H2,1-4H3,(H,32,35)(H,36,37)(H,38,39)/t18-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357614", "EXTRACTSCAN": "526", "SCANS": "186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "186", "FORMULA": "C31H50N2O7", "INCHIAUX": "WOLKAOVTILTCAS-YHGNXJSSSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-2921020000-c417d2cff7d7a7ba5460"}, "peaks": [[50.496578, 51444.554688], [55.055111, 159387.765625], [57.945229, 57882.34375], [60.04509, 154966.515625], [61.48114, 78144.257812], [62.596359, 568655.875], [67.054909, 336621.625], [68.842903, 63482.851562], [69.070396, 199743.28125], [73.205757, 58671.207031], [76.039963, 1844839.625], [78.162483, 76330.507812], [79.054817, 341811.59375], [79.896744, 71736.609375], [81.066162, 107538.34375], [81.070488, 1355889.75], [81.611504, 65566.617188], [83.085991, 346513.75], [85.065117, 169753.953125], [88.03981, 1266550.125], [91.054626, 267740.25], [92.550484, 365152.78125], [93.070343, 968426.375], [95.080307, 117622.414062], [95.085968, 1666213.25], [97.101593, 98363.625], [98.334457, 69566.765625], [102.055, 91629.71875], [105.070084, 717964.5625], [106.050133, 960487.9375], [107.085762, 1807292.5], [109.065048, 110487.242188], [109.10144, 1149802.375], [111.080704, 159116.25], [112.07502, 159511.9375], [117.07019, 110193.234375], [119.08564, 882168.125], [121.10125, 1725400.75], [122.467972, 69020.710938], [123.080406, 154531.59375], [123.116798, 388788.40625], [125.096489, 122992.25], [129.070908, 78879.085938], [130.050095, 467446.25], [131.033829, 200560.609375], [131.085449, 432194.96875], [133.101151, 1151693.5], [135.080002, 157433.203125], [135.11676, 2254305.25], [137.096024, 210637.46875], [137.132401, 80875.164062], [139.111984, 85539.578125], [143.085495, 204560.609375], [145.101013, 1052570.875], [147.116486, 1328376.125], [148.060196, 2828553.25], [149.095825, 265104.28125], [149.132355, 1658775.5], [151.111862, 466229.75], [157.100967, 266826.3125], [158.081039, 776618.5625], [159.116669, 1401362.375], [161.132263, 964013.0], [163.111404, 602874.8125], [163.147949, 1027217.875], [165.126846, 334981.75], [165.990005, 70931.65625], [171.115997, 429818.0625], [172.0961, 154387.609375], [173.131622, 699768.1875], [175.111313, 102898.039062], [175.147644, 672180.125], [177.127106, 1644238.375], [177.163589, 427716.6875], [177.177505, 82873.484375], [179.142731, 237243.1875], [184.096283, 102296.0], [185.132309, 419651.1875], [185.520035, 65202.953125], [186.11351, 114862.820312], [187.147842, 845180.3125], [189.163712, 773939.875], [191.142563, 523002.4375], [191.179657, 87318.65625], [193.158173, 144257.90625], [197.13205, 93587.703125], [198.112305, 89645.617188], [198.449448, 74152.492188], [199.148056, 416921.8125], [200.128601, 84032.53125], [201.163437, 584892.1875], [203.142548, 87483.78125], [203.161423, 114047.882812], [203.179199, 640776.0625], [205.158737, 245747.75], [212.127792, 192360.6875], [213.163513, 948280.875], [215.179001, 484623.84375], [217.159378, 125690.257812], [217.195007, 304113.71875], [219.174042, 158459.828125], [224.126938, 82097.539062], [226.143692, 267631.1875], [227.179138, 713205.125], [229.194702, 308999.34375], [231.174271, 323432.1875], [231.210892, 135191.390625], [233.189987, 213414.53125], [238.144577, 119832.140625], [239.180664, 83709.34375], [240.158737, 225651.140625], [241.194427, 612856.1875], [243.210297, 172975.359375], [245.190643, 187893.71875], [252.159332, 283986.96875], [253.194321, 94994.179688], [254.174255, 229600.75], [259.20639, 194490.9375], [266.174927, 178634.40625], [267.211273, 107617.421875], [271.208527, 103956.914062], [280.191132, 191849.21875], [294.207458, 135560.375], [299.271637, 114885.257812], [308.219604, 113875.992188], [309.063049, 79474.65625], [320.22403, 108292.789062], [323.272644, 2528283.5], [334.238525, 151929.265625], [341.283112, 2388097.0], [341.324799, 120983.304688], [351.992462, 89426.96875], [398.304871, 91486.34375], [416.315491, 2444568.5], [441.627533, 88810.296875], [503.347351, 715375.75], [545.356262, 236817.5625], [563.368286, 10663944.0], [564.36731, 99425.125]], "ms2_explained_intensity": 0.8151}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(9-14-31(38)36-21-32(39)40)27-12-13-28-26-11-10-24-19-25(35-20-30(37)23-7-5-4-6-8-23)15-17-33(24,2)29(26)16-18-34(27,28)3/h4-8,22,24-30,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,26+,27-,28+,29+,30?,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357615", "EXTRACTSCAN": "527", "SCANS": "187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "187", "FORMULA": "C34H52N2O4", "INCHIAUX": "ITHWDAFCLWYZPY-WOXJKAQMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0fk9-1900040000-191d311c1cd600f078e5"}, "peaks": [[54.21917, 113564.820312], [54.912571, 160641.46875], [55.055069, 261701.78125], [59.48732, 306795.75], [61.48875, 1830313.5], [64.439453, 147978.609375], [66.575653, 141567.171875], [67.054848, 561002.4375], [69.07058, 261553.96875], [72.580566, 139815.96875], [75.169746, 171557.765625], [76.039963, 2136494.25], [76.793762, 144695.296875], [77.62085, 178313.84375], [79.054779, 541185.5625], [81.070511, 2066834.125], [83.086037, 518911.3125], [91.054741, 800785.875], [92.552269, 943112.3125], [93.070328, 1952680.125], [95.085953, 2366715.5], [97.065147, 365278.4375], [97.101601, 230237.203125], [103.054573, 2232426.0], [105.07029, 1432433.375], [107.085777, 2558952.0], [109.065407, 237690.375], [109.101463, 2177759.75], [111.080856, 311988.375], [112.076187, 372218.71875], [117.069977, 250143.421875], [119.08577, 848035.375], [120.063019, 238146.578125], [120.080879, 41503828.0], [121.101212, 2816176.0], [121.786827, 168137.03125], [122.096222, 186524.8125], [123.080276, 359295.40625], [123.116943, 676311.875], [125.096184, 211546.453125], [129.069504, 157191.9375], [131.085663, 582335.1875], [133.100998, 1675757.375], [134.096298, 393882.03125], [135.116669, 3280204.25], [135.126251, 263220.4375], [136.38472, 162438.359375], [137.096512, 185851.703125], [137.13269, 218569.78125], [138.091156, 2329202.75], [139.111572, 187438.296875], [145.101273, 1257572.25], [147.116638, 1633650.625], [149.096176, 291285.59375], [149.132172, 2234654.0], [151.111618, 365921.3125], [157.1008, 412417.25], [158.080765, 841861.125], [159.116455, 1795559.0], [160.11142, 298730.75], [161.132126, 1514710.25], [163.111115, 980206.375], [163.147903, 1334538.5], [171.116425, 303431.09375], [172.096848, 305158.65625], [173.132645, 840307.6875], [175.112045, 196382.421875], [175.147797, 850881.8125], [177.127075, 2460336.5], [177.163589, 596265.6875], [179.143433, 234098.0625], [185.132339, 572679.625], [186.112564, 220159.890625], [187.14827, 989210.3125], [189.163788, 1037624.8125], [191.143326, 737121.875], [197.867401, 160102.328125], [199.148254, 445277.0], [201.16452, 766290.625], [203.143112, 233962.296875], [203.179642, 490312.25], [213.163177, 1048601.75], [215.179138, 588418.1875], [217.194809, 272644.53125], [219.173553, 162399.671875], [227.179688, 561144.375], [229.194977, 342493.375], [231.174698, 482121.25], [233.189377, 223217.40625], [235.946609, 181898.4375], [238.143066, 255157.515625], [241.195908, 480943.9375], [245.189819, 196879.296875], [252.159866, 378611.5], [266.174866, 253757.828125], [267.210022, 238081.859375], [323.272095, 1946059.5], [341.283234, 1365745.125], [346.614136, 165931.734375], [416.316101, 719636.625], [535.305908, 253980.578125], [535.389038, 6086356.5], [535.473816, 236360.640625], [535.584473, 198864.15625], [553.399109, 35167716.0]], "ms2_explained_intensity": 0.7351}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(9-14-31(38)36-21-32(39)40)27-12-13-28-26-11-10-24-19-25(35-20-30(37)23-7-5-4-6-8-23)15-17-33(24,2)29(26)16-18-34(27,28)3/h4-8,22,24-30,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,26+,27-,28+,29+,30?,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:3067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357616", "EXTRACTSCAN": "528", "SCANS": "188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "188", "FORMULA": "C34H52N2O4", "INCHIAUX": "ITHWDAFCLWYZPY-WOXJKAQMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0uk9-4200190000-1e0eae91f3241513c58f"}, "peaks": [[56.372749, 3018.240723], [61.488411, 5265.192871], [70.542801, 2513.853271], [72.081444, 39007.003906], [74.097122, 28410.445312], [92.552101, 15009.920898], [98.343811, 2688.909668], [100.076103, 9730.110352], [116.684883, 2896.949707], [118.31694, 2680.403076], [119.085587, 4657.29541], [134.598907, 2936.564697], [138.054886, 3518.043945], [156.138306, 5296.273438], [158.096161, 4204.617188], [186.054901, 3577.187256], [186.091202, 4350.900879], [191.322998, 3517.287842], [200.070206, 3421.577881], [202.087357, 3398.610352], [212.105133, 3328.165527], [267.996918, 2811.825928], [343.310638, 3893.321045], [416.257507, 6883.76709], [434.268005, 10630.81543], [452.281128, 3979.474121], [465.346924, 3442.322998], [489.345306, 3498.294434], [507.356903, 64008.355469], [553.399292, 134662.625]], "ms2_explained_intensity": 0.4742}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(9-14-31(38)36-21-32(39)40)27-12-13-28-26-11-10-24-19-25(35-20-30(37)23-7-5-4-6-8-23)15-17-33(24,2)29(26)16-18-34(27,28)3/h4-8,22,24-30,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,26+,27-,28+,29+,30?,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357617", "EXTRACTSCAN": "529", "SCANS": "189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "189", "FORMULA": "C34H52N2O4", "INCHIAUX": "ITHWDAFCLWYZPY-WOXJKAQMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0uk9-2900070000-c5e403bb9ace712f55c3"}, "peaks": [[55.055069, 137305.109375], [55.19276, 59659.304688], [59.48764, 215515.4375], [60.1157, 63406.289062], [61.48539, 114035.953125], [61.48875, 880714.25], [65.238342, 58581.042969], [67.054832, 249724.359375], [76.03994, 699243.75], [79.054848, 125895.085938], [81.070427, 597202.625], [83.085876, 148773.015625], [91.054482, 261534.375], [92.553391, 340660.25], [93.07032, 782328.3125], [95.085968, 924088.1875], [103.054604, 388214.03125], [105.070122, 297670.375], [107.085823, 913947.875], [109.101593, 630391.375], [112.076157, 103933.265625], [119.085571, 516488.875], [120.080887, 10313406.0], [121.101212, 788039.1875], [123.080704, 74689.085938], [123.116623, 166744.6875], [125.095917, 93969.40625], [129.070282, 75959.695312], [131.085419, 261004.875], [133.100952, 459495.53125], [135.080414, 81861.117188], [135.116608, 952800.3125], [137.132202, 90244.328125], [138.091064, 450890.84375], [145.101151, 458148.8125], [147.116623, 631672.625], [149.09613, 97820.0625], [149.13237, 749105.125], [151.075409, 242549.34375], [151.111771, 172133.4375], [151.281326, 78711.648438], [157.101654, 199288.53125], [158.081131, 190867.375], [159.116745, 680734.8125], [161.132568, 424569.625], [163.111862, 231007.734375], [163.148254, 446395.84375], [165.127472, 164739.078125], [172.097748, 93470.757812], [173.132431, 246175.78125], [175.147934, 271022.46875], [177.127365, 812163.375], [177.164032, 143873.90625], [185.132111, 151859.875], [187.147903, 236766.5625], [189.1642, 340910.96875], [191.143127, 306472.6875], [199.148392, 112719.976562], [201.164032, 163110.09375], [203.141739, 72761.96875], [203.179749, 181580.453125], [205.15918, 83732.390625], [213.163635, 299626.375], [215.180099, 170106.65625], [217.157074, 83808.335938], [227.179245, 148619.421875], [229.195297, 102362.25], [231.175186, 91152.101562], [231.210037, 87497.53125], [233.1931, 71129.351562], [241.19487, 172518.234375], [245.189316, 156838.734375], [323.272766, 527083.4375], [341.282104, 472436.59375], [416.315399, 144467.078125], [535.30481, 107781.5], [535.388611, 3682170.5], [553.399048, 16481482.0], [554.40271, 131764.0625]], "ms2_explained_intensity": 0.648}, {"metadata": {"COMPOUND_NAME": "Phosphoethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.335000", "EXACTMASS": "556.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O7P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37-38(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357618", "EXTRACTSCAN": "530", "SCANS": "190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "190", "FORMULA": "C28H49N2O7P", "INCHIAUX": "VUADKTHEWTZWRH-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0a4i-2911840000-a533b44f21451bed1096"}, "peaks": [[51.039299, 72281.617188], [55.05481, 4651.450195], [55.494751, 4619.084961], [61.92556, 48243.539062], [67.054741, 9823.660156], [76.039978, 60039.355469], [79.054527, 13561.353516], [81.070488, 54624.613281], [83.085739, 12350.188477], [85.064819, 11812.463867], [91.05468, 7909.77002], [92.550133, 35362.070312], [93.070389, 32156.361328], [95.08609, 53014.097656], [95.667351, 5655.307617], [101.07132, 44791.503906], [102.054832, 17554.701172], [105.070107, 27928.695312], [107.085793, 61911.546875], [108.96875, 4983.765625], [109.101532, 51407.367188], [111.080612, 7558.050781], [113.808189, 6899.494629], [119.086357, 31632.521484], [121.101334, 76376.03125], [123.080338, 7757.051758], [123.116043, 17246.548828], [125.095703, 6506.892578], [126.090927, 9429.972656], [130.057159, 5388.181152], [130.064972, 69489.992188], [131.067841, 20906.027344], [131.084717, 21371.017578], [133.100906, 48572.390625], [135.11676, 95674.5625], [137.132156, 6718.952637], [138.090683, 6145.105469], [142.026276, 204325.890625], [143.085297, 8910.331055], [145.101196, 38218.351562], [147.116714, 46705.980469], [149.095383, 8522.645508], [149.132416, 65315.867188], [151.074387, 9841.037109], [151.111176, 17226.173828], [157.100296, 10140.974609], [158.080399, 25795.445312], [158.095673, 30114.748047], [159.098053, 8922.261719], [159.116791, 53601.054688], [161.132401, 43766.332031], [163.110962, 18548.439453], [163.147476, 37372.539062], [165.12619, 7011.51709], [171.115997, 12705.451172], [172.095657, 7158.896484], [173.131683, 22556.910156], [175.147339, 17729.451172], [177.112976, 6611.946289], [177.127151, 65686.96875], [177.16333, 15895.905273], [179.142212, 5680.800781], [185.131332, 11248.109375], [187.14888, 27761.919922], [189.163162, 23697.255859], [191.142212, 20254.451172], [199.147629, 17127.025391], [201.163055, 17413.925781], [202.086151, 36304.351562], [203.088638, 26895.447266], [203.178558, 22820.226562], [213.163849, 29670.185547], [215.179047, 16127.514648], [217.194992, 13414.762695], [227.179092, 15551.987305], [229.194122, 9264.461914], [231.173386, 9199.484375], [241.194611, 22634.958984], [243.211319, 6191.612793], [245.190262, 8128.476562], [265.156128, 8715.476562], [297.2565, 8548.150391], [323.272766, 79715.078125], [341.282684, 61613.03125], [384.324036, 28362.123047], [385.328217, 6412.558105], [416.315704, 15747.161133], [441.347229, 124419.789062], [459.357422, 1272055.125], [460.354828, 31499.351562], [482.302948, 33866.722656], [539.326111, 16934.6875], [557.334534, 809328.5625], [558.404419, 22807.146484]], "ms2_explained_intensity": 0.7659}, {"metadata": {"COMPOUND_NAME": "Phosphoethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.335000", "EXACTMASS": "556.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O7P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37-38(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357619", "EXTRACTSCAN": "531", "SCANS": "191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "191", "FORMULA": "C28H49N2O7P", "INCHIAUX": "VUADKTHEWTZWRH-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0a4i-2910340000-11bd01014f06d5854190"}, "peaks": [[51.037331, 5656.675293], [51.03957, 17020.923828], [51.96666, 2298.806152], [52.15757, 2473.734619], [52.37207, 2761.774414], [55.055222, 3205.807129], [56.050171, 9575.963867], [59.20174, 2774.911133], [61.636532, 2470.424072], [61.925999, 21601.734375], [67.05484, 8433.158203], [74.544838, 3000.651855], [74.73893, 3454.388672], [76.039948, 25773.080078], [79.054749, 3657.400879], [81.070412, 21762.648438], [83.085907, 6444.82666], [85.065033, 5032.081543], [90.303719, 2884.743652], [91.054787, 6898.949707], [92.550522, 14422.745117], [93.070488, 19649.5], [95.085953, 29628.841797], [100.076401, 4579.496094], [102.05526, 80186.210938], [105.070099, 13946.510742], [107.085693, 30283.197266], [109.101471, 21752.554688], [111.08017, 3532.245605], [112.07579, 3911.902588], [119.085487, 16383.46582], [120.080704, 6431.00293], [121.101311, 39911.113281], [121.974632, 3147.371826], [123.116966, 10760.063477], [127.601028, 2978.915527], [130.064819, 22525.916016], [131.068604, 7721.045898], [131.085541, 8297.192383], [133.100754, 25417.554688], [135.116791, 33544.203125], [138.091339, 2890.216797], [142.009476, 3744.784912], [142.018112, 4089.229248], [142.026245, 184600.0], [142.037918, 5193.683105], [143.085144, 4684.102051], [145.101059, 15184.737305], [147.116867, 25000.056641], [149.096191, 7726.496094], [149.132477, 31337.003906], [151.111664, 5387.299316], [157.100555, 6863.991211], [158.0811, 13528.751953], [158.095596, 7107.510742], [159.116364, 19783.238281], [161.13208, 22108.287109], [163.111267, 9369.421875], [163.147751, 17631.316406], [171.116669, 7758.026367], [173.132812, 12483.321289], [175.148087, 12505.572266], [177.126877, 25702.236328], [177.163391, 8290.52832], [185.132126, 7400.960449], [187.14798, 9904.000977], [189.127731, 3556.799561], [189.163818, 9996.501953], [191.143097, 11493.181641], [199.147461, 7306.958496], [200.032288, 18357.4375], [201.16391, 12101.40332], [202.085907, 14442.443359], [203.090012, 12943.707031], [203.179245, 10240.697266], [205.158463, 3858.512207], [213.163773, 13354.59375], [215.179169, 7085.394531], [217.158066, 3631.758789], [217.194885, 5888.984863], [224.127045, 3153.706055], [227.179169, 12581.842773], [229.195236, 3583.804688], [231.174408, 7152.508301], [241.195969, 8420.505859], [245.192032, 5257.98584], [248.174484, 3525.574219], [323.272491, 39292.292969], [341.28418, 25415.3125], [347.378601, 3261.916504], [358.309845, 14990.853516], [389.249725, 4407.745117], [413.194794, 7336.813477], [416.312134, 14661.797852], [459.308014, 6465.247559], [459.357178, 340931.59375], [539.328064, 4710.206543], [557.335327, 450036.53125]], "ms2_explained_intensity": 0.7332}, {"metadata": {"COMPOUND_NAME": "Phosphoethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.336000", "EXACTMASS": "556.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O7P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37-38(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357620", "EXTRACTSCAN": "532", "SCANS": "192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "192", "FORMULA": "C28H49N2O7P", "INCHIAUX": "VUADKTHEWTZWRH-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0a4i-1300090000-e7318b54dbb83c84f841"}, "peaks": [[50.316231, 2294.728027], [60.075932, 2704.637939], [61.926182, 32668.980469], [64.717216, 2969.88208], [70.07093, 2551.993652], [73.324387, 2619.49707], [76.039902, 4569.930176], [89.544296, 2485.355225], [92.552422, 14986.946289], [93.070198, 5066.654785], [95.085999, 4662.978516], [105.070068, 3538.159424], [107.085373, 6438.934082], [107.222862, 2862.056152], [116.438187, 3498.356934], [119.085892, 3060.441895], [121.101372, 3709.54248], [130.06488, 20053.019531], [132.405319, 2975.955078], [133.10141, 3451.059082], [134.872314, 2770.697998], [137.344833, 2753.525635], [141.205948, 2906.992188], [143.07341, 5803.666016], [143.085159, 4392.074707], [145.100739, 4634.625488], [147.117371, 4788.353027], [151.075409, 3203.165527], [154.064972, 26441.402344], [156.080551, 11759.74707], [159.117508, 5092.36084], [164.640976, 3001.033447], [167.072479, 5753.042969], [168.080734, 22982.716797], [170.05957, 14111.689453], [170.096451, 11184.845703], [178.254593, 3533.106201], [180.900665, 2948.314453], [184.075806, 18198.013672], [187.147171, 3903.779785], [194.095474, 4044.670166], [196.075302, 17859.503906], [198.091934, 15337.600586], [208.111908, 10931.40625], [210.091827, 5197.052246], [220.112167, 3057.486328], [222.091217, 9521.208008], [224.91507, 3197.025391], [236.10643, 13919.40918], [248.106995, 9138.220703], [304.850403, 3230.731201], [357.79422, 2926.67334], [358.214783, 4407.881348], [364.295532, 3104.667725], [384.233307, 4495.9375], [398.246826, 5763.312988], [445.310028, 3707.450928], [457.731476, 4058.639648], [459.364502, 3381.095703], [464.295319, 3544.444824], [482.304779, 42346.273438], [489.27063, 10688.010742], [500.31427, 9404.637695], [513.346985, 25414.474609], [557.336304, 613383.25], [558.342468, 4620.564941]], "ms2_explained_intensity": 0.3547}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "601.325000", "EXACTMASS": "600.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H49N2O9P/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(27(35)36)16-40-41(37,38)39)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)(H2,37,38,39)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357621", "EXTRACTSCAN": "533", "SCANS": "193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "193", "FORMULA": "C29H49N2O9P", "INCHIAUX": "JMLWTFZIPITHMH-ZBLWHQDVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0udr-5911141000-152d1b7b6fe2f5d1e208"}, "peaks": [[55.05521, 14542.62793], [55.92474, 14644.676758], [55.9277, 48414.601562], [57.800789, 4711.800293], [58.465221, 5208.794434], [59.42313, 4535.635254], [66.810623, 12314.1875], [66.814087, 18976.630859], [67.055237, 14198.884766], [69.070877, 8066.959961], [70.029663, 5394.311035], [76.040009, 138611.484375], [76.044128, 9989.109375], [79.055229, 22431.263672], [81.070427, 65025.871094], [83.049767, 6447.722168], [83.08651, 15366.291992], [85.065651, 17550.236328], [88.032059, 10293.140625], [88.039864, 580461.6875], [91.055161, 17826.943359], [92.548248, 19227.066406], [92.554871, 25627.095703], [93.070297, 56119.421875], [95.085938, 109032.59375], [95.091293, 7189.634277], [105.070152, 50227.664062], [107.085854, 93976.59375], [109.06575, 5878.558105], [109.101517, 91581.851562], [109.108757, 5777.749023], [111.0811, 14823.283203], [119.085548, 56576.160156], [121.101227, 105531.890625], [121.108849, 7460.749023], [121.616692, 5694.978027], [123.080803, 12580.670898], [123.117027, 29616.90625], [125.096474, 11331.504883], [126.091904, 8021.00293], [127.258247, 5657.491211], [131.085526, 33034.492188], [133.101013, 66769.554688], [135.080948, 8744.917969], [135.116699, 139289.96875], [135.125977, 10156.603516], [137.096893, 13382.381836], [137.13324, 8851.787109], [140.010956, 11350.257812], [143.085648, 13152.182617], [145.061508, 26661.478516], [145.100876, 48887.917969], [147.116638, 78479.289062], [149.096451, 8782.163086], [149.132294, 103857.78125], [149.142639, 7782.241699], [151.076111, 7314.588379], [151.112289, 25893.681641], [157.101776, 16791.214844], [157.730301, 6360.432617], [158.081009, 41337.78125], [159.116882, 88616.335938], [161.132156, 70086.328125], [163.111191, 30881.03125], [163.148224, 67920.023438], [165.127731, 19296.839844], [171.117203, 24755.949219], [172.09758, 12973.892578], [173.132553, 49066.652344], [175.112488, 6231.517578], [175.14743, 38172.945312], [177.127228, 84736.75], [177.163559, 38275.214844], [179.143784, 10605.524414], [185.133011, 26654.601562], [186.016083, 327462.4375], [187.148056, 48006.691406], [189.163391, 51502.058594], [191.142532, 33709.0], [198.112137, 8035.398926], [199.147324, 30854.914062], [201.164978, 22011.244141], [203.179138, 30010.378906], [205.159393, 19490.771484], [213.163528, 56385.105469], [215.179062, 29464.916016], [217.159378, 11159.555664], [217.195343, 25248.603516], [219.175293, 12815.165039], [226.144257, 13507.637695], [227.179535, 39702.957031], [229.194901, 12414.729492], [231.174255, 19804.707031], [240.158875, 7782.963867], [241.194443, 43519.554688], [243.210037, 13238.239258], [245.190201, 15983.999023], [252.160187, 20079.390625], [253.194672, 12356.064453], [254.174637, 14243.138672], [259.206299, 11438.032227], [280.193359, 9385.548828], [299.273956, 9115.894531], [323.272858, 188669.578125], [323.309784, 11268.831055], [341.283356, 172965.328125], [398.30838, 8090.833008], [416.31546, 210246.078125], [428.314697, 32479.845703], [468.488647, 6583.774902], [485.336761, 67961.890625], [503.347321, 1121895.125], [504.349854, 18171.296875], [526.291077, 25509.169922], [583.321167, 10203.231445], [601.32373, 382541.25], [601.39856, 12556.068359], [602.325806, 12588.172852]], "ms2_explained_intensity": 0.8747}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "601.324000", "EXACTMASS": "600.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H49N2O9P/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(27(35)36)16-40-41(37,38)39)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)(H2,37,38,39)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357622", "EXTRACTSCAN": "534", "SCANS": "194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "194", "FORMULA": "C29H49N2O9P", "INCHIAUX": "JMLWTFZIPITHMH-ZBLWHQDVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0f79-5911221000-891c0755890b371ebcd3"}, "peaks": [[51.15094, 4839.509277], [55.92725, 7701.213867], [56.100842, 2606.00708], [62.886669, 2533.031006], [67.054863, 6961.483398], [76.036346, 2371.525146], [76.039917, 24425.003906], [78.677353, 2891.999756], [81.070213, 15095.09375], [86.085716, 3548.67627], [86.610313, 3053.632812], [88.03981, 175643.453125], [88.044739, 3259.533447], [91.054543, 7645.384277], [92.548752, 9638.431641], [92.55471, 6995.463867], [93.070503, 15226.341797], [95.085861, 20788.341797], [104.923149, 2937.762451], [105.069809, 9242.154297], [107.085739, 26024.027344], [109.101212, 16586.453125], [119.08548, 13912.773438], [120.081131, 3766.974121], [121.101273, 16135.513672], [123.079857, 4753.921387], [123.116493, 5728.102051], [131.085205, 9170.473633], [133.100784, 12765.680664], [135.116806, 30809.585938], [142.025864, 7015.616699], [145.100998, 11711.238281], [147.116898, 17592.943359], [149.132355, 17463.921875], [151.075104, 20674.902344], [152.078629, 7071.034668], [157.101166, 5753.0625], [158.080948, 9298.898438], [159.116501, 19553.462891], [160.120163, 3719.080811], [161.131882, 17111.818359], [163.111664, 6360.059082], [163.147781, 12287.101562], [173.132629, 7452.900879], [175.111145, 3530.490723], [175.148117, 8917.856445], [176.173004, 3353.549561], [177.12648, 20955.998047], [177.161987, 3722.218506], [185.132965, 5049.754883], [186.002991, 4161.167969], [186.015869, 151038.953125], [186.032867, 5944.464844], [187.148468, 8578.980469], [189.163483, 6377.094727], [191.14241, 7927.755859], [199.147461, 7467.69873], [203.179062, 5992.811035], [205.158783, 5717.188477], [213.163574, 11979.202148], [215.178894, 7674.622559], [217.194733, 7020.401367], [227.178116, 9342.945312], [240.157959, 4068.96167], [241.194687, 6194.989746], [251.216232, 3204.148193], [252.159348, 7041.962402], [323.272034, 36500.300781], [324.277802, 3651.294434], [341.283569, 31649.107422], [342.287109, 3735.653076], [416.314728, 45933.90625], [442.347015, 6762.36084], [459.357544, 8469.28125], [460.298676, 5554.904785], [460.360321, 86521.617188], [467.289459, 3917.065186], [503.34726, 105643.226562], [558.338684, 25317.111328], [601.307312, 61188.734375], [601.416931, 28308.001953]], "ms2_explained_intensity": 0.8722}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "615.339000", "EXACTMASS": "614.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N2O9P/c1-17(5-10-25(33)31-16-26(34)35)22-8-9-23-21-7-6-19-15-20(32-27(28(36)37)18(2)41-42(38,39)40)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32H,5-16H2,1-4H3,(H,31,33)(H,34,35)(H,36,37)(H2,38,39,40)/t17-,18-,19-,20?,21+,22-,23+,24+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357623", "EXTRACTSCAN": "535", "SCANS": "195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "195", "FORMULA": "C30H51N2O9P", "INCHIAUX": "OXECOPOCYBGSHC-HKJPTETPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0gb9-2920040000-c842f56c5caa8531e2c2"}, "peaks": [[55.055031, 54678.722656], [56.050301, 346327.0625], [57.481579, 36308.171875], [57.484718, 188688.4375], [62.91785, 18268.880859], [67.054932, 48804.882812], [68.371094, 26974.085938], [69.07045, 33159.523438], [76.039963, 339464.40625], [79.05481, 56557.101562], [81.070427, 194332.546875], [83.086159, 64838.507812], [84.045029, 85033.320312], [85.0653, 36866.640625], [91.054611, 35171.414062], [92.54789, 21027.533203], [92.552917, 88878.3125], [93.070396, 183747.984375], [95.085861, 268414.40625], [102.055267, 2924380.5], [105.070068, 98400.375], [107.085709, 299751.1875], [109.101341, 211341.140625], [111.080818, 40858.121094], [119.085617, 136136.21875], [121.101227, 347793.625], [123.080818, 26060.535156], [123.117264, 59466.535156], [131.085587, 104539.648438], [133.101151, 186672.796875], [135.116699, 338376.21875], [137.096436, 37169.671875], [138.535065, 19990.113281], [143.085968, 41618.894531], [145.100967, 163919.953125], [147.116821, 203118.5625], [149.096802, 27321.011719], [149.132233, 250573.09375], [151.111862, 48454.910156], [152.017258, 18734.972656], [157.101562, 53445.914062], [158.080978, 121831.03125], [159.116486, 194918.765625], [161.132294, 181769.875], [163.111542, 104208.859375], [163.147888, 203923.921875], [165.127533, 40481.410156], [171.116608, 51786.667969], [172.096466, 40985.316406], [173.131699, 129095.59375], [175.148071, 124930.46875], [177.127258, 243475.875], [177.163269, 51201.730469], [177.982407, 21013.285156], [179.143463, 27127.134766], [185.132828, 41371.578125], [187.148682, 133259.828125], [189.163437, 129903.023438], [191.142868, 73592.101562], [194.792923, 23689.046875], [198.824188, 19599.521484], [199.147934, 75099.648438], [200.031631, 892799.8125], [201.163681, 113347.703125], [203.180008, 83393.992188], [205.158371, 33775.308594], [213.163483, 145128.015625], [215.17984, 79137.46875], [217.193863, 43085.957031], [219.173141, 36708.875], [226.144974, 26150.039062], [227.178635, 79350.554688], [229.19574, 47767.019531], [231.174225, 54236.046875], [231.20903, 26039.806641], [238.142197, 25411.609375], [240.159393, 40100.351562], [241.195236, 82322.65625], [243.210876, 31577.605469], [245.190887, 31204.976562], [252.160156, 56263.386719], [267.209259, 25652.214844], [306.206848, 28479.087891], [323.272949, 392440.90625], [341.283081, 249589.515625], [416.315887, 265460.59375], [499.351318, 32402.439453], [517.362915, 3603310.5], [518.369934, 46035.484375], [615.338806, 514953.96875]], "ms2_explained_intensity": 0.9155}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "615.340000", "EXACTMASS": "614.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N2O9P/c1-17(5-10-25(33)31-16-26(34)35)22-8-9-23-21-7-6-19-15-20(32-27(28(36)37)18(2)41-42(38,39)40)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32H,5-16H2,1-4H3,(H,31,33)(H,34,35)(H,36,37)(H2,38,39,40)/t17-,18-,19-,20?,21+,22-,23+,24+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357624", "EXTRACTSCAN": "536", "SCANS": "196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "196", "FORMULA": "C30H51N2O9P", "INCHIAUX": "OXECOPOCYBGSHC-HKJPTETPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-014i-2921060000-e2c708d3f7b305ad1fad"}, "peaks": [[50.352001, 10554.623047], [53.37191, 9579.712891], [55.055012, 31229.734375], [55.483528, 10196.663086], [56.050331, 258830.734375], [57.085941, 9788.746094], [57.481628, 50399.382812], [57.484749, 339014.03125], [62.328991, 10517.845703], [67.054993, 85087.320312], [67.868927, 9537.755859], [68.370796, 20896.722656], [69.07061, 54929.390625], [72.1315, 11998.342773], [74.060799, 11442.719727], [76.039993, 443289.25], [79.054947, 58399.8125], [81.070503, 314347.65625], [81.074471, 9036.460938], [83.086067, 68680.15625], [84.044891, 85186.59375], [85.065422, 45894.035156], [91.054932, 64198.546875], [92.494423, 11923.745117], [92.550247, 56580.480469], [93.070282, 227664.15625], [93.075859, 18814.779297], [95.079697, 13160.353516], [95.085953, 396346.25], [97.064507, 11227.308594], [97.10154, 34264.234375], [98.454193, 11642.829102], [102.05529, 2239680.5], [105.070137, 172074.953125], [107.085777, 376843.59375], [107.093117, 14807.28418], [109.065086, 26177.658203], [109.101463, 286095.03125], [111.08078, 43086.429688], [112.075958, 39747.898438], [114.055161, 12687.121094], [117.070053, 28311.894531], [119.085739, 226542.328125], [121.101311, 370536.09375], [123.080559, 47226.890625], [123.116707, 85684.085938], [125.09655, 36320.585938], [129.069901, 17049.078125], [129.338455, 18339.429688], [131.085602, 112610.242188], [133.101074, 296046.21875], [135.080124, 16192.256836], [135.106293, 14557.90332], [135.108551, 9764.390625], [135.116669, 507503.6875], [137.096146, 37758.59375], [137.132217, 31518.923828], [138.091431, 28360.386719], [139.111618, 14998.55957], [143.085587, 36739.367188], [145.100998, 225306.75], [147.116608, 290811.40625], [149.095932, 43754.640625], [149.132324, 373650.8125], [151.112061, 73937.820312], [152.10643, 17169.523438], [157.100708, 93224.296875], [158.080872, 155416.796875], [159.076187, 152385.34375], [159.087051, 14222.242188], [159.116653, 307592.34375], [161.13237, 277414.9375], [163.111557, 127779.921875], [163.147842, 261635.6875], [165.127335, 61066.367188], [171.116806, 86562.484375], [172.096878, 45768.964844], [173.132278, 161721.609375], [175.112244, 20405.916016], [175.14772, 140110.328125], [177.127106, 396384.09375], [177.163116, 100701.96875], [179.143295, 36512.929688], [184.097427, 27338.869141], [185.132416, 84581.6875], [186.112503, 33327.519531], [187.14798, 210164.46875], [189.126999, 23362.037109], [189.163651, 149120.640625], [191.142822, 148620.546875], [191.179901, 13576.484375], [193.159531, 17402.910156], [198.112411, 24445.144531], [199.148071, 97416.828125], [200.031479, 269828.96875], [201.163361, 117132.226562], [203.143051, 23181.050781], [203.179672, 115707.367188], [205.158203, 74229.234375], [205.196457, 14717.553711], [210.110962, 14292.932617], [211.146835, 17102.261719], [212.128098, 18059.363281], [213.163452, 215752.734375], [213.183365, 14456.951172], [215.179108, 135900.609375], [217.159012, 36307.875], [217.194229, 79142.03125], [219.174332, 51010.1875], [224.12796, 21991.390625], [226.143814, 34908.710938], [227.179047, 148815.5625], [229.195374, 61369.929688], [231.174515, 69337.984375], [231.210739, 19568.820312], [233.189499, 29883.912109], [238.143921, 41703.007812], [239.179947, 27969.683594], [240.159271, 46393.792969], [241.194458, 126429.234375], [243.210876, 41335.496094], [245.19043, 45933.632812], [245.227097, 23148.753906], [247.20488, 12132.758789], [252.160004, 63313.371094], [253.19455, 17386.089844], [254.175766, 17364.017578], [255.210709, 33862.511719], [259.205994, 35471.464844], [266.17514, 35763.488281], [267.210266, 44752.453125], [281.227936, 17737.369141], [297.257782, 16173.463867], [299.274078, 13321.282227], [306.205231, 25816.935547], [306.728607, 14307.280273], [308.222137, 14939.538086], [313.290924, 13480.188477], [320.075897, 12569.381836], [320.22113, 24805.537109], [323.272827, 503590.59375], [334.239044, 23012.742188], [341.283295, 419666.5625], [342.288635, 15562.282227], [416.315033, 347260.875], [442.330078, 135792.421875], [471.358368, 51300.296875], [473.373657, 32726.425781], [499.3526, 201870.171875], [517.204468, 51526.050781], [517.363037, 6573378.0], [518.366638, 173648.0625], [615.338806, 456672.09375]], "ms2_explained_intensity": 0.9326}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.337000", "EXACTMASS": "511.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357625", "EXTRACTSCAN": "537", "SCANS": "197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "197", "FORMULA": "C31H45NO5", "INCHIAUX": "JCWZJABTDKGVTM-PTCGHBSUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0f79-0910000000-d6cfcecb9b455e56109d"}, "peaks": [[55.055141, 10042.058594], [55.596298, 5760.086426], [56.11087, 5196.535645], [56.926159, 30116.583984], [58.104481, 5683.841797], [67.054947, 32960.945312], [69.07058, 15219.589844], [74.932739, 6436.006836], [79.055122, 20269.589844], [80.049957, 9586.625], [81.070503, 196383.1875], [83.086014, 45797.300781], [85.361557, 6240.135254], [91.054764, 7776.332031], [92.55336, 30549.550781], [93.070396, 57567.699219], [95.085968, 268168.3125], [97.065292, 9198.794922], [97.101624, 29566.003906], [99.043877, 10275.231445], [101.060051, 19618.853516], [105.070328, 14666.512695], [107.085739, 116499.835938], [108.044533, 8933.828125], [109.095734, 5617.79248], [109.101463, 231621.640625], [109.108994, 10886.06543], [109.346313, 6541.44043], [111.118294, 6824.319824], [115.075607, 21495.537109], [119.085358, 36337.542969], [121.101303, 263840.0], [123.080421, 12763.368164], [123.116867, 117771.78125], [124.842072, 8611.785156], [127.075462, 13946.455078], [131.085968, 13858.554688], [133.101166, 55763.660156], [135.080948, 20378.439453], [135.10611, 12388.810547], [135.116714, 434228.28125], [136.017593, 19988.072266], [136.039185, 2619505.25], [137.09613, 12758.068359], [137.132065, 67245.429688], [139.075211, 8351.579102], [141.09137, 18386.710938], [145.101074, 28114.853516], [147.116562, 70076.515625], [149.095886, 37405.40625], [149.132355, 489376.21875], [151.111679, 55030.066406], [151.148026, 27335.058594], [153.090988, 45087.457031], [154.024109, 21889.388672], [154.049683, 2912910.0], [155.106506, 17293.914062], [159.11644, 34837.238281], [161.132538, 75501.5], [163.111877, 52962.199219], [163.147827, 357517.03125], [163.161957, 9521.571289], [165.12735, 24410.746094], [165.163712, 10223.482422], [167.10643, 76095.0625], [169.121902, 23578.697266], [171.116684, 7743.607422], [173.132217, 25562.591797], [175.111664, 12140.541992], [175.14772, 60429.324219], [177.127304, 137680.515625], [177.163406, 162053.71875], [179.107468, 10844.987305], [179.142685, 9186.05957], [181.12207, 125636.15625], [185.131958, 10525.060547], [187.147629, 61988.210938], [189.127853, 12011.922852], [189.163513, 115170.585938], [191.142944, 41040.6875], [191.178482, 40932.273438], [193.122543, 27834.636719], [195.137878, 247608.65625], [199.148666, 13043.263672], [201.162613, 39439.714844], [203.143402, 10410.987305], [203.179428, 125676.414062], [205.15889, 66756.546875], [205.194763, 21000.896484], [207.137802, 20078.738281], [209.153458, 128167.976562], [213.164047, 24392.478516], [217.156982, 11305.567383], [217.194656, 86439.015625], [219.17395, 54694.625], [219.211166, 20235.507812], [221.153564, 23835.636719], [223.168976, 43439.617188], [227.179337, 20827.759766], [231.174332, 28615.734375], [231.209625, 52160.84375], [235.169373, 67526.539062], [237.184967, 29442.054688], [241.194199, 20077.453125], [245.189423, 27490.226562], [245.226395, 53451.464844], [246.270844, 7628.246094], [249.184494, 178057.03125], [259.205627, 23677.568359], [259.241364, 13791.169922], [263.199982, 138841.953125], [275.203674, 9194.350586], [277.216125, 52262.488281], [289.216064, 19182.423828], [299.272522, 13361.616211], [303.232452, 25556.369141], [323.272156, 81335.875], [341.283112, 84179.9375], [359.246918, 9485.5625], [359.293762, 798672.625], [512.336365, 617541.0625], [512.415527, 14960.956055]], "ms2_explained_intensity": 0.9335}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.337000", "EXACTMASS": "511.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357626", "EXTRACTSCAN": "538", "SCANS": "198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "198", "FORMULA": "C31H45NO5", "INCHIAUX": "JCWZJABTDKGVTM-PTCGHBSUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1510290000-d011933bbeb5b6f5aae5"}, "peaks": [[51.489052, 2213.493896], [53.975361, 2288.276123], [54.829441, 2237.995605], [54.92474, 4303.10791], [56.926121, 14154.591797], [58.826141, 2051.02002], [66.128418, 2333.479248], [82.986511, 2640.311279], [89.060028, 2472.463623], [92.54892, 7841.864746], [92.555008, 4952.674805], [95.085968, 5181.318848], [104.245667, 2928.553467], [109.101372, 4575.316406], [121.100868, 5578.964844], [123.117233, 4037.053711], [123.283577, 3054.85083], [133.085602, 3860.7854], [135.116501, 11381.310547], [143.9048, 2698.455566], [149.132294, 6975.51416], [154.049728, 110207.015625], [156.065491, 3119.637939], [228.232315, 5208.804688], [256.263184, 16716.166016], [283.262268, 15352.097656], [318.157959, 3441.991455], [327.200531, 5012.125977], [494.325226, 90420.476562], [512.255127, 5000.398438], [512.335632, 253280.484375], [512.499084, 22851.503906]], "ms2_explained_intensity": 0.4617}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.337000", "EXACTMASS": "511.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357627", "EXTRACTSCAN": "539", "SCANS": "199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "199", "FORMULA": "C31H45NO5", "INCHIAUX": "JCWZJABTDKGVTM-PTCGHBSUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0w2i-1901020000-de458d77593bb28e2946"}, "peaks": [[50.785622, 2048.518311], [56.925961, 6824.476562], [57.88176, 2396.977051], [58.56176, 2734.232422], [60.422321, 2365.998047], [64.784561, 2289.843018], [81.070374, 11781.288086], [83.086403, 2592.554443], [84.138107, 2727.10791], [88.161499, 2528.534668], [88.29969, 3059.98291], [92.548759, 6943.642578], [92.554817, 6483.495117], [93.069908, 2977.787598], [95.085747, 15478.646484], [107.085808, 7006.774902], [109.101418, 11656.00293], [120.999451, 2719.629639], [121.101067, 13330.795898], [123.116417, 8214.46582], [128.425964, 3260.673828], [133.100586, 3264.868408], [135.116745, 24842.359375], [136.028549, 3084.163086], [136.039185, 108650.523438], [147.117126, 6039.310059], [149.132324, 31980.884766], [151.111008, 5769.808105], [152.705673, 3152.804688], [153.090652, 3806.452148], [154.049683, 146803.71875], [161.131699, 5824.985352], [163.147766, 22602.787109], [167.106033, 6689.183105], [177.127625, 7200.573242], [177.163361, 9907.580078], [181.122147, 7300.234863], [187.14917, 3754.424561], [189.163422, 6867.994629], [195.138214, 15041.504883], [199.151352, 2874.96167], [203.178757, 8219.450195], [205.158249, 5213.946777], [209.123001, 2856.514648], [209.154404, 4958.359375], [245.225967, 3972.773926], [249.185135, 11917.592773], [263.201691, 7476.67041], [277.216278, 3018.220703], [291.11322, 2985.741943], [311.047302, 3249.997314], [323.273773, 4774.937012], [359.293488, 45805.941406], [375.806305, 3213.809814], [441.419769, 3182.572021], [512.336487, 114677.59375]], "ms2_explained_intensity": 0.7634}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "534.318000", "EXACTMASS": "511.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357628", "EXTRACTSCAN": "540", "SCANS": "200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "200", "FORMULA": "C31H45NO5", "INCHIAUX": "JCWZJABTDKGVTM-PTCGHBSUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001i-1300090000-2a3ba1567d3161707796"}, "peaks": [[59.368641, 25710.066406], [61.31945, 2873.117432], [75.564651, 3098.98999], [76.488693, 2845.51416], [86.43515, 2461.230225], [90.431953, 2795.725098], [92.549789, 20505.759766], [92.556236, 6940.526855], [109.101952, 3366.608154], [153.305573, 3222.491211], [158.083954, 2781.16333], [158.591965, 2784.354248], [162.860962, 2813.382812], [176.031677, 192143.578125], [183.534225, 2804.701416], [244.155792, 2696.296631], [381.276733, 8645.459961], [393.496185, 3671.249512], [534.31842, 475857.96875]], "ms2_explained_intensity": 0.2693}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "534.319000", "EXACTMASS": "511.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357629", "EXTRACTSCAN": "541", "SCANS": "201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "201", "FORMULA": "C31H45NO5", "INCHIAUX": "JCWZJABTDKGVTM-PTCGHBSUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001i-0100090000-f074eee9b28a85f20a64"}, "peaks": [[59.365311, 25862.615234], [59.368641, 213019.78125], [65.571114, 4744.14209], [92.551323, 28484.154297], [133.576813, 9662.587891], [136.434982, 5127.961914], [139.514496, 5892.129883], [149.131836, 5804.731445], [176.031631, 607427.6875], [194.042145, 8596.007812], [216.138672, 5664.651367], [244.070282, 5649.216797], [316.692719, 6305.612793], [381.274689, 8915.399414], [443.340729, 7054.653809], [477.493134, 6265.938965], [534.149536, 24419.857422], [534.318542, 3863043.5], [534.448914, 16856.009766], [534.488464, 25472.361328], [535.31958, 11541.15332]], "ms2_explained_intensity": 0.1326}, {"metadata": {"COMPOUND_NAME": "5-aminoorotic _Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.322000", "EXACTMASS": "529.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(C(=O)O)[nH]c(=O)[nH]c5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43N3O6/c1-15(4-9-22(33)34)19-7-8-20-18-6-5-16-14-17(10-12-28(16,2)21(18)11-13-29(19,20)3)30-23-24(26(36)37)31-27(38)32-25(23)35/h15-21,30H,4-14H2,1-3H3,(H,33,34)(H,36,37)(H2,31,32,35,38)/t15-,16-,17?,18+,19-,20+,21+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357630", "EXTRACTSCAN": "542", "SCANS": "202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "202", "FORMULA": "C29H43N3O6", "INCHIAUX": "AGARAZVAHOWLOQ-DUTKUNAYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch1][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch2][=O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00di-1911000000-39835cc3b32c67eaefdd"}, "peaks": [[52.09848, 2485.097168], [59.269859, 2234.924561], [81.070412, 12169.59668], [92.547737, 4153.055664], [92.554131, 12160.902344], [93.070061, 4619.852539], [95.086128, 14541.892578], [107.085587, 9889.470703], [109.101433, 12492.142578], [115.92263, 2964.38916], [121.101257, 17324.828125], [123.116791, 7765.725586], [128.045471, 9458.106445], [133.085342, 2803.778564], [135.116806, 26923.900391], [140.154709, 2523.658203], [145.100555, 3243.297607], [147.116333, 5582.17627], [149.132309, 29093.267578], [151.112366, 4849.22168], [151.148453, 2806.091309], [153.090485, 4016.476562], [161.132187, 3072.56958], [163.148102, 18760.683594], [165.123138, 2540.798096], [172.03508, 170795.546875], [172.050064, 6404.287109], [177.127502, 8042.148926], [177.16333, 14584.026367], [181.122147, 5553.01123], [189.163239, 6815.995117], [191.142838, 3329.700439], [191.177994, 3530.171387], [195.137985, 19744.640625], [203.17865, 8243.344727], [205.158005, 4221.83252], [209.153046, 7526.969727], [217.194717, 8917.977539], [219.175186, 3198.892822], [219.402603, 2900.111084], [220.605408, 2752.152832], [223.16716, 2710.307861], [231.209885, 3287.434814], [233.588852, 2730.556885], [235.168716, 5219.36084], [249.184998, 12683.835938], [259.203094, 3000.767334], [263.199585, 9355.381836], [272.609802, 3177.230713], [277.215088, 2988.850342], [303.231995, 4699.480957], [323.273438, 9409.860352], [341.281616, 4185.198242], [359.294189, 59547.699219], [416.943207, 2946.01709], [530.316589, 4143.031738]], "ms2_explained_intensity": 0.9277}, {"metadata": {"COMPOUND_NAME": "5-aminoorotic _Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.322000", "EXACTMASS": "529.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(C(=O)O)[nH]c(=O)[nH]c5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43N3O6/c1-15(4-9-22(33)34)19-7-8-20-18-6-5-16-14-17(10-12-28(16,2)21(18)11-13-29(19,20)3)30-23-24(26(36)37)31-27(38)32-25(23)35/h15-21,30H,4-14H2,1-3H3,(H,33,34)(H,36,37)(H2,31,32,35,38)/t15-,16-,17?,18+,19-,20+,21+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357631", "EXTRACTSCAN": "543", "SCANS": "203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "203", "FORMULA": "C29H43N3O6", "INCHIAUX": "AGARAZVAHOWLOQ-DUTKUNAYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch1][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch2][=O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00di-1911000000-b49cf6ad6705cd035957"}, "peaks": [[67.60466, 2275.064697], [81.070312, 8482.667969], [92.548927, 7344.537109], [92.554947, 4672.340332], [95.085732, 9950.001953], [107.085876, 3406.588867], [109.101692, 4392.514648], [121.101311, 5670.700684], [123.117126, 3306.981689], [128.045242, 6515.15332], [135.11644, 12927.514648], [144.703659, 2707.158691], [145.331818, 2966.420898], [147.116409, 4541.209473], [149.132339, 19015.257812], [151.111771, 3874.325684], [155.971237, 2914.059326], [163.148087, 9610.961914], [163.63327, 3151.141357], [172.024063, 2571.302246], [172.035019, 87386.78125], [177.126785, 3247.576172], [177.163437, 5408.084961], [181.121933, 4711.0625], [181.816727, 3298.209229], [189.163574, 6332.806641], [195.137604, 7489.157227], [201.127228, 4012.883301], [209.153152, 5054.448242], [213.991196, 3205.254639], [249.184265, 7087.339355], [263.201691, 5521.800781], [265.062073, 2912.985596], [277.216644, 3482.445557], [341.284302, 3772.530518], [359.292664, 33459.816406], [408.19986, 3140.102539]], "ms2_explained_intensity": 0.9053}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.342000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C26H44N2O3/c1-16(5-10-24(30)31)21-8-9-22-20-7-6-18-15-19(28-27-17(2)29)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23,28H,5-15H2,1-4H3,(H,27,29)(H,30,31)/t16-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357632", "EXTRACTSCAN": "544", "SCANS": "204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "204", "FORMULA": "C26H44N2O3", "INCHIAUX": "LONXLJMLGLWWCY-HKIYFDAASA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0059-7932300000-a277046bb241749fa1bd"}, "peaks": [[50.71212, 504276.90625], [57.045582, 1502108.25], [60.961601, 762247.1875], [67.055138, 1350459.0], [75.056007, 108418992.0], [76.899033, 567121.8125], [81.070534, 7413523.5], [81.224678, 556764.9375], [83.086166, 3313900.5], [92.550323, 2716463.5], [93.070374, 2197696.75], [95.085983, 11326683.0], [97.101936, 633028.75], [101.060379, 1059570.0], [101.957649, 635929.875], [105.070221, 595352.8125], [107.085876, 5403848.5], [109.101402, 9910237.0], [115.075607, 1425006.625], [117.554626, 487147.65625], [118.452927, 571962.75], [119.085533, 1224151.125], [121.101433, 11209720.0], [123.116951, 5636013.5], [127.074944, 654003.5625], [133.101166, 3133194.75], [135.080399, 1027782.125], [135.108215, 487819.5], [135.116791, 19739726.0], [137.096573, 1416816.75], [137.132523, 2501137.75], [145.101456, 1017452.0], [147.116913, 2531315.5], [149.095947, 1218399.375], [149.132477, 22715440.0], [149.144699, 1115503.75], [151.112091, 1632421.875], [151.148422, 1171264.625], [153.091003, 1771706.125], [159.116409, 1444077.0], [161.132004, 2919885.25], [163.112228, 2193790.0], [163.147888, 17488984.0], [165.127106, 1191811.5], [167.106491, 1754718.25], [169.12207, 979670.9375], [173.132202, 1358583.125], [175.1483, 2652654.5], [177.127182, 5028577.5], [177.163437, 7538885.5], [179.141739, 525798.75], [181.121735, 5503429.5], [187.148056, 3280827.5], [189.163513, 5398543.0], [191.143616, 1864364.875], [191.179718, 1754884.75], [195.137863, 12461582.0], [201.163773, 1122515.0], [203.179306, 6226730.0], [205.15947, 2554365.25], [205.193695, 744786.125], [207.138824, 925438.8125], [209.153091, 5395816.5], [213.16333, 1244885.125], [217.194534, 4089226.75], [219.17424, 1695644.75], [219.211456, 1065038.75], [221.153915, 967545.5], [223.168976, 2170046.25], [227.179153, 934233.375], [231.174042, 1619421.25], [231.210587, 1914230.125], [235.169113, 3056891.0], [237.182983, 1363055.25], [241.194595, 745215.9375], [245.188904, 1132808.0], [245.226303, 2344870.75], [249.184799, 8829967.0], [259.204895, 905942.75], [263.200775, 6506415.5], [270.010895, 634269.1875], [277.2164, 1896982.125], [303.232147, 1112220.375], [323.272064, 3726761.5], [341.284363, 2340942.25], [345.058167, 659276.4375], [359.293701, 32663152.0], [359.339233, 1222391.5], [433.34201, 76221568.0]], "ms2_explained_intensity": 0.8219}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.342000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C26H44N2O3/c1-16(5-10-24(30)31)21-8-9-22-20-7-6-18-15-19(28-27-17(2)29)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23,28H,5-15H2,1-4H3,(H,27,29)(H,30,31)/t16-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357633", "EXTRACTSCAN": "545", "SCANS": "205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "205", "FORMULA": "C26H44N2O3", "INCHIAUX": "LONXLJMLGLWWCY-HKIYFDAASA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-005a-6932300000-10e794e61f2c2eb01254"}, "peaks": [[53.32885, 44594.179688], [54.340961, 39204.59375], [55.055271, 69861.460938], [57.045521, 161655.53125], [67.055, 276699.03125], [69.070549, 112574.726562], [75.047234, 86734.820312], [75.055977, 17892702.0], [75.064697, 86221.601562], [79.054771, 111222.8125], [81.07048, 1585945.125], [81.074303, 50131.757812], [81.762016, 48364.214844], [83.086151, 689298.0], [85.065323, 68601.304688], [91.055283, 83848.414062], [92.552994, 237747.0625], [93.070213, 476876.90625], [94.837997, 43763.679688], [95.079773, 74571.109375], [95.081596, 47499.453125], [95.085983, 2359411.0], [97.065308, 123759.304688], [97.1017, 162196.921875], [99.04451, 118210.34375], [101.060127, 187980.765625], [105.069977, 143190.046875], [107.078773, 41897.230469], [107.085747, 1238200.375], [107.092484, 93986.53125], [109.090134, 68435.171875], [109.101479, 2321736.0], [109.10907, 97213.140625], [111.117088, 112626.765625], [115.07621, 121591.210938], [119.085777, 215341.96875], [121.10128, 2321262.5], [123.081169, 64304.542969], [123.116966, 1008431.3125], [127.075378, 198492.171875], [129.091217, 76577.242188], [131.085648, 155841.671875], [133.101135, 702068.6875], [135.080566, 199487.28125], [135.106171, 139315.109375], [135.116714, 3919282.0], [137.096359, 147894.65625], [137.13237, 493464.8125], [139.075577, 133511.9375], [141.09079, 174396.625], [145.101501, 225074.625], [147.116562, 743772.6875], [149.096451, 319690.71875], [149.122604, 70156.210938], [149.13237, 4558201.5], [151.111694, 559151.8125], [151.148071, 260788.09375], [153.090775, 315292.6875], [155.10672, 74607.554688], [159.116974, 452478.15625], [159.44046, 54161.960938], [161.132004, 654197.3125], [163.111649, 381059.21875], [163.137192, 46141.5625], [163.147903, 3097187.0], [163.16188, 104643.820312], [165.091049, 54327.796875], [165.127487, 119195.234375], [167.106644, 515082.78125], [169.122208, 115216.914062], [173.132339, 251227.28125], [175.112045, 74643.023438], [175.147766, 629227.5625], [177.127518, 820851.5], [177.163559, 1429643.5], [179.106659, 81412.171875], [179.142593, 60584.164062], [181.121979, 1073544.75], [181.136276, 95471.84375], [185.13298, 62852.222656], [187.148163, 522645.125], [189.127396, 90578.367188], [189.163467, 1074276.625], [191.142654, 307021.9375], [191.179245, 281186.78125], [193.122452, 171783.578125], [195.137756, 2412696.0], [195.155685, 98273.5], [199.148468, 147311.046875], [201.163864, 330945.03125], [201.18013, 48778.59375], [203.14357, 74224.460938], [203.179184, 1212614.375], [205.158981, 543356.125], [205.195221, 168683.078125], [206.023438, 62611.574219], [207.137894, 273422.53125], [209.153152, 996059.0], [213.164017, 313134.6875], [217.159195, 151066.40625], [217.194839, 863132.3125], [219.173584, 345719.34375], [219.210876, 157420.265625], [221.153717, 321071.5], [222.398087, 57077.125], [223.169418, 471148.78125], [227.179398, 255565.890625], [229.195068, 93754.953125], [231.174622, 310512.28125], [231.210846, 325634.5625], [235.168793, 663005.875], [237.185043, 191591.28125], [241.194321, 267486.3125], [245.190109, 176410.8125], [245.225433, 418548.21875], [249.184479, 1482159.0], [259.20578, 273583.8125], [259.242798, 90205.75], [263.200165, 1330095.25], [267.211304, 68137.679688], [275.201508, 81448.84375], [277.215607, 550371.0], [289.217438, 149219.71875], [303.231018, 288483.5], [317.245575, 83897.742188], [323.273163, 1031989.1875], [341.283295, 535700.6875], [359.293823, 6430580.0], [397.321381, 537746.375], [411.211365, 65594.992188], [415.331299, 1155554.0], [433.341919, 14194858.0]], "ms2_explained_intensity": 0.8325}, {"metadata": {"COMPOUND_NAME": "Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357634", "EXTRACTSCAN": "546", "SCANS": "206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "206", "FORMULA": "C30H45NO3", "INCHIAUX": "VUSSAOWUDZVBCT-HKQZJSCESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00xr-1901300000-9d062c1c0708f677cacf"}, "peaks": [[52.038212, 3298.104736], [61.921871, 2190.28833], [75.088852, 2507.275391], [81.070374, 3317.770996], [85.160698, 2365.697754], [92.552063, 12946.418945], [93.070297, 2642.521729], [95.085854, 3960.138672], [102.149033, 2492.597168], [109.101227, 5068.963379], [110.060188, 3429.169189], [121.101089, 7569.028809], [124.066551, 3719.238037], [124.075783, 90493.289062], [124.082542, 1384.533325], [135.116608, 12631.073242], [149.132401, 7805.71582], [151.111877, 3177.305176], [163.148056, 6061.365234], [175.147644, 4042.322754], [177.126572, 3536.794434], [185.8508, 3012.627686], [189.163544, 6187.135742], [189.595261, 2608.368408], [337.459137, 2818.773438], [345.279022, 9601.083008], [370.87204, 2717.487305], [382.256134, 3112.754395], [386.530823, 2857.023926], [397.309296, 5893.404785], [460.333649, 3227.062256], [468.346771, 53067.800781]], "ms2_explained_intensity": 0.6382}, {"metadata": {"COMPOUND_NAME": "Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357635", "EXTRACTSCAN": "547", "SCANS": "207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "207", "FORMULA": "C30H45NO3", "INCHIAUX": "VUSSAOWUDZVBCT-HKQZJSCESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-014i-0100900000-8fb3f07c9207c59bfe15"}, "peaks": [[52.03582, 4867.492188], [52.038509, 20790.226562], [82.718987, 2371.121582], [92.551422, 13409.74707], [107.086113, 2562.905518], [109.10096, 2746.17627], [110.060539, 3960.694336], [117.433723, 2325.155518], [121.101379, 5328.400879], [122.060181, 6717.747559], [124.878937, 2406.381104], [129.157227, 2355.029297], [135.11702, 4544.260742], [139.952805, 2930.911865], [147.117065, 3177.726074], [149.1315, 3034.128662], [163.147003, 3561.05542], [177.127914, 3878.254639], [195.137711, 3093.457031], [199.854828, 2634.197021], [250.378845, 2974.675781], [269.427917, 2886.612305], [317.61557, 2962.714844], [390.696747, 3521.713379], [397.31073, 5121.658203], [398.958344, 2711.317627], [463.902802, 2811.168945], [468.34668, 454604.21875]], "ms2_explained_intensity": 0.0831}, {"metadata": {"COMPOUND_NAME": "Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357636", "EXTRACTSCAN": "548", "SCANS": "208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "208", "FORMULA": "C30H45NO3", "INCHIAUX": "VUSSAOWUDZVBCT-HKQZJSCESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-014i-0000900000-56c9444c72e33ebd07af"}, "peaks": [[52.03574, 5784.120605], [52.038391, 33090.9375], [69.600609, 2718.922363], [92.552673, 14201.217773], [97.06636, 2400.379639], [109.101486, 2711.09668], [116.774269, 2484.147461], [122.060204, 10382.149414], [150.416245, 2391.04541], [187.194931, 2748.151611], [214.552292, 3093.244629], [216.239487, 2940.00293], [289.449432, 2774.933105], [397.307465, 7217.658691], [468.346649, 631800.5625]], "ms2_explained_intensity": 0.0279}, {"metadata": {"COMPOUND_NAME": "Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.347000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357637", "EXTRACTSCAN": "549", "SCANS": "209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "209", "FORMULA": "C30H45NO3", "INCHIAUX": "VUSSAOWUDZVBCT-HKQZJSCESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03xr-1911200000-72cab87e0728b22d4b0a"}, "peaks": [[50.528641, 2502.118652], [52.038422, 24958.296875], [62.64642, 3461.406006], [67.054932, 6767.674316], [69.197487, 2881.371582], [76.758743, 2740.08252], [79.05497, 5894.720215], [81.070503, 55135.386719], [83.086113, 19701.525391], [85.104568, 2919.299072], [85.771873, 2685.972412], [92.049759, 7970.208008], [92.551361, 24072.794922], [92.645111, 3338.427979], [93.070297, 19177.855469], [95.085953, 79516.460938], [97.065247, 4463.000977], [97.101387, 5317.040039], [99.044411, 4298.334473], [101.060188, 11536.163086], [105.069992, 5108.672852], [107.08577, 37162.414062], [109.065117, 3915.313965], [109.101433, 77043.703125], [110.06028, 778885.0], [115.075577, 5161.808594], [119.085678, 9761.013672], [121.101227, 71096.6875], [121.109444, 6054.739746], [123.080307, 3987.511475], [123.116852, 31948.955078], [127.075684, 7085.086914], [133.101151, 14921.65625], [135.080994, 5160.926758], [135.106216, 5086.288086], [135.11673, 125151.257812], [137.096649, 5206.458496], [137.131866, 16298.657227], [139.075439, 4535.169434], [141.090637, 5086.537598], [145.101288, 6725.429199], [147.116852, 22042.226562], [149.095596, 6226.634277], [149.132355, 156826.875], [149.144547, 6187.85791], [151.111679, 15956.044922], [151.148254, 10107.813477], [153.090744, 14077.858398], [155.106308, 6321.226562], [159.116745, 12587.410156], [161.132294, 24097.96875], [163.111343, 17929.345703], [163.133636, 5329.748047], [163.147842, 121015.984375], [163.16185, 5605.339844], [165.126831, 4650.201172], [167.10675, 18386.050781], [169.122665, 5936.161133], [171.117981, 3323.492188], [173.132721, 10635.501953], [175.147903, 23188.933594], [177.127487, 34834.132812], [177.163269, 60107.484375], [179.106888, 4978.219727], [181.122009, 41751.109375], [187.147675, 19789.679688], [189.163803, 36698.53125], [191.143066, 12793.568359], [191.179688, 11176.007812], [193.12326, 6215.4375], [195.137634, 82374.914062], [201.163635, 10412.853516], [203.179367, 42068.492188], [205.158813, 22337.986328], [205.195267, 5977.302734], [207.139099, 4922.926758], [209.153214, 36477.664062], [213.163635, 8625.976562], [217.194626, 24095.861328], [219.175079, 8894.15918], [219.211304, 6637.621582], [221.153366, 8701.773438], [223.168747, 17391.087891], [227.180038, 7449.319336], [230.547867, 3410.20874], [231.173386, 10717.666016], [231.210953, 10560.616211], [235.169159, 23827.796875], [237.184967, 10290.449219], [241.193726, 5052.275879], [245.190567, 4558.075195], [245.22673, 15430.03418], [249.184418, 66633.242188], [259.205688, 8613.255859], [263.200378, 48739.167969], [277.216187, 18330.917969], [289.215576, 4219.132324], [303.23172, 9582.695312], [317.247192, 4597.61377], [323.272491, 26314.5625], [341.282349, 18990.353516], [359.29361, 246184.640625], [397.309814, 6971.946777], [415.315399, 3538.002441], [468.346619, 517080.34375], [469.339355, 30743.84375]], "ms2_explained_intensity": 0.8176}, {"metadata": {"COMPOUND_NAME": "Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.347000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357638", "EXTRACTSCAN": "550", "SCANS": "210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "210", "FORMULA": "C30H45NO3", "INCHIAUX": "VUSSAOWUDZVBCT-HKQZJSCESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03xr-1921200000-1f44d0dd933a4d934248"}, "peaks": [[50.18874, 2223.196777], [52.03838, 12526.600586], [55.736759, 2302.325928], [60.651051, 2193.290283], [67.055, 5090.396973], [77.789383, 2553.084229], [81.070473, 27101.876953], [82.382401, 2552.713379], [83.086037, 11346.525391], [90.842644, 3217.767578], [92.552353, 14132.128906], [93.070343, 7422.637207], [95.086014, 34964.667969], [97.101089, 3610.201416], [98.25666, 2999.970947], [101.060112, 3635.330566], [107.085747, 15526.768555], [109.101463, 42515.785156], [110.060333, 270113.65625], [110.066261, 2662.950684], [116.344421, 2470.836182], [119.085838, 3123.961182], [121.101303, 37822.742188], [123.1166, 16559.361328], [133.101273, 9184.424805], [135.080048, 3553.894775], [135.116623, 67159.992188], [137.132126, 3572.378906], [141.090485, 3676.124756], [147.116562, 9463.373047], [149.095779, 6137.612793], [149.132431, 70107.742188], [151.11145, 6286.851562], [151.147812, 5148.67334], [153.090424, 4367.693848], [159.116943, 3602.645752], [161.131989, 8399.911133], [163.111847, 6374.149414], [163.14801, 47576.445312], [165.16362, 2691.565674], [167.1064, 9767.706055], [173.001373, 2845.946777], [173.132935, 2800.678223], [175.14801, 7904.114258], [177.127151, 15621.063477], [177.163269, 24048.794922], [181.12204, 16448.863281], [187.148026, 10012.996094], [189.162842, 13867.943359], [191.143295, 5598.845215], [191.179077, 3980.947266], [193.122208, 2748.768555], [195.137756, 36870.574219], [201.164078, 3417.663086], [203.178848, 20528.597656], [205.1586, 8942.28125], [205.196152, 3605.233398], [207.137421, 5242.950684], [209.153366, 19218.744141], [213.163818, 3387.603271], [217.194946, 10801.672852], [219.17424, 6064.962891], [221.154037, 6701.961914], [223.168625, 7913.160156], [227.178482, 3069.105469], [231.172913, 4102.322754], [235.169067, 10232.027344], [237.185593, 5219.565918], [245.225922, 6514.354492], [249.183868, 26258.953125], [263.200836, 21164.814453], [277.216064, 6462.412109], [323.273132, 11216.635742], [329.009766, 3271.068848], [341.282715, 7232.705078], [359.259644, 1833.753296], [359.293762, 102216.414062], [397.309692, 9030.192383], [468.346649, 238361.59375]], "ms2_explained_intensity": 0.8032}, {"metadata": {"COMPOUND_NAME": "amoxicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "724.399000", "EXACTMASS": "723.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C40H57N3O7S/c1-21(6-15-30(45)46)27-13-14-28-26-12-9-23-20-24(16-18-39(23,4)29(26)17-19-40(27,28)5)41-31(22-7-10-25(44)11-8-22)34(47)42-32-35(48)43-33(37(49)50)38(2,3)51-36(32)43/h7-8,10-11,21,23-24,26-29,31-33,36,41,44H,6,9,12-20H2,1-5H3,(H,42,47)(H,45,46)(H,49,50)/t21-,23-,24?,26+,27-,28+,29+,31?,32-,33+,36-,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357639", "EXTRACTSCAN": "551", "SCANS": "211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "211", "FORMULA": "C40H57N3O7S", "INCHIAUX": "KSCRVGHEHXMGEG-SEOIOLSVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][#C][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring2][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C][C][C@][Ring2][Ring2][O][Ring2][Ring2][Branch2][C]", "SPLASH": "splash10-08or-1935000300-3b1037fdae7f3d65692c"}, "peaks": [[62.91663, 2933.226318], [67.858002, 3484.349365], [79.307877, 2999.777832], [80.488312, 4262.07666], [81.070129, 3924.936279], [92.364906, 3123.898926], [92.554352, 12536.291016], [95.085854, 5439.753906], [109.10157, 7233.763184], [114.000961, 97349.648438], [121.101303, 7099.103027], [135.116455, 13473.787109], [137.005096, 4983.746582], [149.132294, 18125.546875], [160.042313, 7332.700195], [160.339706, 3293.433594], [163.147827, 8419.191406], [165.06604, 6084.126953], [177.127289, 4748.312012], [177.163757, 6867.839844], [180.047913, 12537.117188], [181.121582, 5173.09375], [193.060638, 4945.69043], [195.13797, 8629.081055], [203.179688, 7121.095215], [208.042755, 34463.921875], [211.07103, 14255.125], [234.021835, 9219.53125], [249.184494, 5814.518555], [277.215118, 4871.113281], [305.09259, 4022.258057], [341.285431, 3536.404053], [349.083893, 15458.191406], [359.293549, 34169.488281], [376.319733, 68372.882812], [404.324188, 3896.960205], [480.344879, 13108.220703], [487.287659, 3812.586914], [678.306885, 4277.089844], [724.268005, 4255.953125], [724.396362, 71610.6875]], "ms2_explained_intensity": 0.7976}, {"metadata": {"COMPOUND_NAME": "amoxicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "724.399000", "EXACTMASS": "723.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C40H57N3O7S/c1-21(6-15-30(45)46)27-13-14-28-26-12-9-23-20-24(16-18-39(23,4)29(26)17-19-40(27,28)5)41-31(22-7-10-25(44)11-8-22)34(47)42-32-35(48)43-33(37(49)50)38(2,3)51-36(32)43/h7-8,10-11,21,23-24,26-29,31-33,36,41,44H,6,9,12-20H2,1-5H3,(H,42,47)(H,45,46)(H,49,50)/t21-,23-,24?,26+,27-,28+,29+,31?,32-,33+,36-,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357640", "EXTRACTSCAN": "552", "SCANS": "212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "212", "FORMULA": "C40H57N3O7S", "INCHIAUX": "KSCRVGHEHXMGEG-SEOIOLSVSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][#C][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring2][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring2][Ring2][C][C][C@][Ring2][Ring2][O][Ring2][Ring2][Branch2][C]", "SPLASH": "splash10-08mi-2934000500-06197e376ecc95b57d1e"}, "peaks": [[77.090736, 2769.522461], [80.488373, 4026.731201], [80.601608, 2929.242676], [83.373016, 3018.470459], [92.553864, 18105.8125], [95.086029, 4645.937988], [99.723503, 3055.056641], [109.101357, 4940.176758], [114.001053, 90472.601562], [121.100777, 6116.086914], [135.116608, 8434.120117], [148.999344, 4002.841553], [149.132538, 9333.310547], [160.042526, 6046.08252], [163.147614, 6467.276855], [177.127304, 4155.136719], [180.047699, 7384.092773], [193.060287, 5059.833984], [208.04245, 41867.808594], [211.070526, 14998.688477], [216.100861, 4782.796875], [263.197876, 5158.040527], [311.864227, 3438.47876], [349.084045, 24243.755859], [359.294891, 19694.007812], [359.335419, 3715.267578], [376.320099, 22556.566406], [480.345673, 13117.873047], [707.926086, 3828.148926], [724.284912, 6014.232422], [724.398865, 77880.679688]], "ms2_explained_intensity": 0.7107}, {"metadata": {"COMPOUND_NAME": "Ampicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "708.403000", "EXACTMASS": "707.397", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C40H57N3O6S/c1-22(11-16-30(44)45)27-14-15-28-26-13-12-24-21-25(17-19-39(24,4)29(26)18-20-40(27,28)5)41-31(23-9-7-6-8-10-23)34(46)42-32-35(47)43-33(37(48)49)38(2,3)50-36(32)43/h6-10,22,24-29,31-33,36,41H,11-21H2,1-5H3,(H,42,46)(H,44,45)(H,48,49)/t22-,24-,25?,26+,27-,28+,29+,31-,32-,33+,36-,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357641", "EXTRACTSCAN": "553", "SCANS": "213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "213", "FORMULA": "C40H57N3O6S", "INCHIAUX": "BJSIICYHKKFEBD-CCGVQCRISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring1][C][C][C@][Ring2][Ring2][#Branch2][Ring2][Ring2][#Branch1][C]", "SPLASH": "splash10-0a4i-1901000300-ff2dfda116f872310ed4"}, "peaks": [[52.803452, 2729.451416], [55.052761, 3370.426758], [57.595619, 3336.383789], [60.2206, 2649.891357], [70.065826, 3949.500244], [71.660713, 2935.237549], [78.71151, 15456.65625], [81.07045, 16012.443359], [83.086182, 3305.218262], [92.550728, 17812.142578], [95.085892, 21610.636719], [106.058098, 5151.40625], [106.065407, 217545.296875], [106.072922, 5214.649902], [106.20314, 3766.542236], [107.085899, 11499.109375], [109.101578, 13735.705078], [114.001053, 13600.71582], [121.101433, 18174.660156], [123.117157, 10991.041016], [125.319168, 3374.51709], [133.100906, 4513.04248], [135.116562, 32482.154297], [137.132507, 4101.232422], [146.060532, 5969.132812], [147.11647, 5618.729492], [149.09584, 4216.682617], [149.132431, 33607.65625], [160.04245, 88430.671875], [161.132812, 6722.181152], [163.147659, 20833.855469], [164.052963, 16491.753906], [174.054764, 90742.171875], [174.069199, 5736.753418], [175.147659, 5489.892578], [177.127853, 9612.454102], [177.163208, 6651.689453], [181.12204, 8540.990234], [189.163315, 5748.557129], [191.082367, 8885.583008], [192.04747, 99374.53125], [195.138107, 10830.141602], [201.163315, 4156.911621], [203.178329, 4538.820801], [211.071442, 8014.231934], [213.161194, 3614.021484], [218.027954, 4380.510254], [249.185257, 8800.621094], [256.444, 3647.308838], [259.091888, 5473.163574], [263.200348, 6921.529785], [305.093445, 8555.230469], [333.090271, 10944.213867], [350.11557, 83318.828125], [359.294708, 15677.324219], [374.516235, 3495.255615], [464.352081, 55360.511719], [708.402893, 297195.53125], [709.404114, 6638.644043]], "ms2_explained_intensity": 0.7321}, {"metadata": {"COMPOUND_NAME": "Ampicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "708.404000", "EXACTMASS": "707.397", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C40H57N3O6S/c1-22(11-16-30(44)45)27-14-15-28-26-13-12-24-21-25(17-19-39(24,4)29(26)18-20-40(27,28)5)41-31(23-9-7-6-8-10-23)34(46)42-32-35(47)43-33(37(48)49)38(2,3)50-36(32)43/h6-10,22,24-29,31-33,36,41H,11-21H2,1-5H3,(H,42,46)(H,44,45)(H,48,49)/t22-,24-,25?,26+,27-,28+,29+,31-,32-,33+,36-,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357642", "EXTRACTSCAN": "554", "SCANS": "214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "214", "FORMULA": "C40H57N3O6S", "INCHIAUX": "BJSIICYHKKFEBD-CCGVQCRISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring1][C][C][C@][Ring2][Ring2][#Branch2][Ring2][Ring2][#Branch1][C]", "SPLASH": "splash10-0a4i-1901100300-0ae00a7ea3a71f6cd86e"}, "peaks": [[51.59441, 7675.499512], [57.222111, 2973.711182], [70.066017, 3470.084961], [77.187103, 3360.011475], [78.71151, 23786.699219], [79.054893, 6453.585938], [81.070518, 26022.640625], [83.086067, 8191.369141], [85.623077, 3036.498291], [91.054947, 4527.563477], [92.548424, 6240.046387], [92.554489, 10266.245117], [93.070518, 8967.486328], [95.086082, 31347.869141], [97.065247, 3625.161621], [99.044563, 4094.995117], [105.070518, 3673.206055], [106.057838, 4157.892578], [106.065483, 289235.8125], [107.086197, 23594.546875], [107.665703, 3307.321533], [109.101486, 25426.90625], [114.001213, 21908.242188], [117.366386, 3739.79541], [117.726181, 3476.245117], [119.085823, 4458.060059], [121.10141, 25943.90625], [123.117157, 11613.928711], [133.101715, 5506.262695], [135.116806, 50624.996094], [137.132477, 6325.353027], [146.060333, 7199.569336], [147.116287, 6967.194824], [149.132431, 46458.324219], [153.092316, 7189.233887], [159.116928, 6008.541016], [160.042542, 115805.5], [161.132629, 9750.260742], [163.111481, 7065.345703], [163.147934, 29847.710938], [164.05278, 21366.394531], [165.065826, 6075.415527], [173.133072, 3638.77002], [174.054901, 124210.757812], [175.148224, 7489.111328], [177.127716, 12107.619141], [177.163513, 9719.916016], [181.122437, 14037.223633], [187.053253, 4282.18457], [189.164108, 11121.834961], [191.08194, 9006.036133], [192.047592, 140348.34375], [195.138, 23517.330078], [199.147278, 3656.745605], [201.163208, 3710.529297], [202.548401, 3690.409424], [203.179749, 11770.645508], [209.153458, 9730.8125], [211.071182, 16386.599609], [217.195404, 5167.000488], [217.430252, 3622.367432], [218.027588, 10569.957031], [220.245483, 4052.575684], [223.168457, 4767.423828], [231.175888, 6611.410156], [249.185043, 15485.481445], [259.089386, 5549.533203], [263.200165, 5556.427734], [277.216034, 4536.305176], [289.099976, 4764.751465], [305.095978, 11235.44043], [323.276428, 4948.988281], [333.090668, 11415.769531], [350.116119, 114162.328125], [359.293884, 27098.783203], [376.321503, 7550.913086], [464.351868, 142825.796875], [708.403076, 465361.28125], [709.405762, 16342.085938]], "ms2_explained_intensity": 0.7393}, {"metadata": {"COMPOUND_NAME": "Ampicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "730.385000", "EXACTMASS": "707.397", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C40H57N3O6S/c1-22(11-16-30(44)45)27-14-15-28-26-13-12-24-21-25(17-19-39(24,4)29(26)18-20-40(27,28)5)41-31(23-9-7-6-8-10-23)34(46)42-32-35(47)43-33(37(48)49)38(2,3)50-36(32)43/h6-10,22,24-29,31-33,36,41H,11-21H2,1-5H3,(H,42,46)(H,44,45)(H,48,49)/t22-,24-,25?,26+,27-,28+,29+,31-,32-,33+,36-,39+,40-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357643", "EXTRACTSCAN": "555", "SCANS": "215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "215", "FORMULA": "C40H57N3O6S", "INCHIAUX": "BJSIICYHKKFEBD-CCGVQCRISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][N][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring1][C][C][C@][Ring2][Ring2][#Branch2][Ring2][Ring2][#Branch1][C]", "SPLASH": "splash10-01qi-2743900200-092a20a17e09d8917027"}, "peaks": [[54.487389, 3028.021973], [56.02161, 2989.299561], [84.006653, 3394.536865], [91.231827, 3552.628418], [92.552773, 16785.927734], [106.065277, 7340.069824], [151.527771, 3121.936279], [182.024445, 81333.648438], [220.323975, 3493.941895], [223.050949, 4375.716797], [267.040283, 36417.765625], [277.095398, 6881.587402], [355.072144, 9903.180664], [398.302673, 28603.771484], [464.351501, 51417.167969], [486.333099, 51545.386719], [487.468628, 4410.663574], [571.346436, 3854.971191], [730.385376, 21174.599609], [752.883118, 4411.287598]], "ms2_explained_intensity": 0.8093}, {"metadata": {"COMPOUND_NAME": "anisidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.362000", "EXACTMASS": "481.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1", "INCHI": "InChI=1S/C31H47NO3/c1-20(5-14-29(33)34)26-12-13-27-25-11-6-21-19-23(32-22-7-9-24(35-4)10-8-22)15-17-30(21,2)28(25)16-18-31(26,27)3/h7-10,20-21,23,25-28,32H,5-6,11-19H2,1-4H3,(H,33,34)/t20-,21-,23?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357644", "EXTRACTSCAN": "556", "SCANS": "216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "216", "FORMULA": "C31H47NO3", "INCHIAUX": "XZBRMAKSNDRMRI-YJUQXGNESA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P]", "SPLASH": "splash10-00e9-1911200000-1b60bb4d0c1cf4fe5481"}, "peaks": [[53.109859, 527582.375], [53.59301, 810183.9375], [53.595718, 6023195.5], [54.667358, 558200.625], [55.451981, 535285.0625], [64.641388, 591926.375], [67.054901, 1920823.125], [74.199997, 601233.875], [77.991119, 706474.375], [81.070488, 10205930.0], [83.085907, 2852084.75], [92.54776, 1462452.0], [92.554039, 2965645.5], [93.057518, 905088.75], [93.070312, 2483016.0], [95.085938, 13757469.0], [95.09169, 1323137.5], [97.10128, 742561.125], [101.059807, 1245562.375], [107.085747, 6703350.5], [109.052322, 1004732.4375], [109.094421, 993699.0625], [109.101418, 13229745.0], [112.034752, 766537.375], [115.075157, 765517.625], [119.08548, 1161435.625], [120.596817, 577407.5625], [121.101242, 12167010.0], [123.080399, 935246.25], [123.116852, 6383692.5], [124.075729, 169678352.0], [127.075233, 1184892.125], [131.086182, 834479.9375], [133.101593, 3917825.5], [135.080872, 758523.4375], [135.116669, 22493096.0], [137.096207, 769668.75], [137.132217, 2763450.25], [139.075119, 970645.375], [141.091232, 1446259.25], [145.100708, 1132924.375], [147.116669, 3456867.0], [149.095932, 1850740.25], [149.123077, 550613.4375], [149.132339, 26636462.0], [151.111771, 2298602.0], [151.148224, 1507091.0], [153.09079, 3007688.25], [159.117096, 1579550.625], [161.132874, 3432602.75], [163.111694, 2707493.0], [163.147751, 21334870.0], [165.126953, 679873.375], [165.164566, 996687.375], [167.106537, 3581070.5], [169.121399, 833636.25], [173.132111, 1790794.875], [175.147751, 3279982.0], [177.127151, 7002835.0], [177.163422, 7859603.0], [179.107727, 620192.4375], [179.142731, 972013.875], [181.122162, 8800764.0], [187.148438, 2610740.5], [189.126862, 721872.4375], [189.163498, 8361075.0], [191.142807, 1870771.25], [191.179688, 1712816.875], [193.122284, 695622.25], [195.137741, 15384002.0], [199.147736, 980881.375], [201.164139, 1479372.25], [203.179123, 7224063.5], [205.157745, 3846290.0], [207.137299, 1509331.375], [209.153351, 6337781.5], [213.163483, 1591112.875], [217.194504, 5645562.5], [219.173981, 3325373.25], [219.210358, 950275.75], [221.152863, 1737199.75], [223.169189, 2975466.5], [227.179825, 1750099.0], [231.174408, 1834500.625], [231.21109, 2055197.625], [235.169174, 3541013.75], [237.184113, 1386636.125], [241.194794, 1316770.0], [243.402496, 777594.4375], [245.189896, 1504015.25], [245.225143, 3270340.75], [249.184464, 11547734.0], [259.205872, 1776102.625], [259.242615, 1082582.625], [263.200256, 8889420.0], [277.215576, 2959304.75], [278.152161, 765321.6875], [289.215485, 1172282.25], [299.481171, 647958.625], [303.231232, 1428575.75], [317.247223, 999797.1875], [323.272491, 3841390.0], [341.282257, 4862644.0], [359.258911, 780172.0625], [359.29361, 41991720.0], [377.68335, 677722.3125], [482.362183, 119152168.0]], "ms2_explained_intensity": 0.7953}, {"metadata": {"COMPOUND_NAME": "anisidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.362000", "EXACTMASS": "481.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1", "INCHI": "InChI=1S/C31H47NO3/c1-20(5-14-29(33)34)26-12-13-27-25-11-6-21-19-23(32-22-7-9-24(35-4)10-8-22)15-17-30(21,2)28(25)16-18-31(26,27)3/h7-10,20-21,23,25-28,32H,5-6,11-19H2,1-4H3,(H,33,34)/t20-,21-,23?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357645", "EXTRACTSCAN": "557", "SCANS": "217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "217", "FORMULA": "C31H47NO3", "INCHIAUX": "XZBRMAKSNDRMRI-YJUQXGNESA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P]", "SPLASH": "splash10-00e9-1910100000-75f0caa9f4661f2d2316"}, "peaks": [[53.03968, 7467.003418], [53.592899, 44105.765625], [53.595749, 331053.25], [55.055092, 55613.84375], [55.676361, 7395.272461], [57.07069, 13764.383789], [67.055, 195102.796875], [69.070663, 69802.75], [77.039307, 17636.710938], [79.054688, 65454.429688], [81.070503, 989949.6875], [81.074219, 17924.40625], [83.049667, 34127.703125], [83.086151, 377451.78125], [85.065323, 50619.546875], [91.054451, 41507.449219], [92.050011, 46605.195312], [92.549553, 31369.089844], [93.057747, 59339.332031], [93.070343, 313196.34375], [93.07486, 6490.216309], [95.085991, 1472809.75], [97.065231, 68237.023438], [97.101662, 108240.9375], [99.044327, 72943.25], [99.081139, 13908.939453], [101.060043, 127153.71875], [105.070091, 105222.015625], [107.085831, 706693.3125], [109.052544, 170382.875], [109.064636, 45699.589844], [109.101463, 1353453.875], [111.080772, 34718.5], [111.117149, 38268.753906], [112.303909, 9966.31543], [115.075432, 78102.640625], [119.085716, 187689.90625], [120.587921, 15701.808594], [121.064682, 28279.568359], [121.101311, 1271020.75], [123.080772, 65083.640625], [123.116928, 603000.9375], [124.040779, 17121.482422], [124.051407, 25805.519531], [124.057091, 65564.570312], [124.060768, 63932.496094], [124.075783, 10190881.0], [124.090843, 58780.824219], [124.094681, 81126.742188], [124.099823, 27768.982422], [124.105522, 17111.814453], [125.096077, 18619.431641], [127.075432, 152019.296875], [129.09079, 26228.986328], [131.085678, 72102.578125], [133.101135, 373620.15625], [135.080872, 74435.234375], [135.116745, 2298643.0], [137.095734, 86878.398438], [137.132355, 254356.75], [139.075378, 49058.476562], [139.111069, 10834.064453], [141.090714, 81976.09375], [143.085312, 13618.087891], [145.101059, 130901.585938], [147.107254, 6488.469727], [147.116653, 411881.3125], [147.12851, 16384.271484], [149.085068, 13903.094727], [149.096359, 146617.25], [149.107193, 13067.850586], [149.132385, 2407021.5], [149.15686, 13068.779297], [151.111618, 208667.140625], [151.147858, 160493.484375], [153.090851, 234659.203125], [153.127762, 12639.196289], [155.106598, 36472.28125], [157.101059, 30935.513672], [159.116608, 201953.640625], [159.128998, 16692.787109], [161.095886, 30571.935547], [161.132309, 350317.25], [162.091644, 11619.443359], [163.097549, 18135.361328], [163.111496, 261054.078125], [163.125031, 10490.212891], [163.133621, 24524.388672], [163.147903, 1771620.125], [165.090927, 12128.488281], [165.127396, 105697.882812], [165.164337, 41022.234375], [167.106476, 325827.90625], [169.122116, 58458.96875], [171.116364, 50423.808594], [173.132309, 144590.46875], [175.112076, 58178.425781], [175.147949, 337653.0], [177.111099, 9384.864258], [177.127304, 607606.5625], [177.163498, 737051.5625], [179.106628, 61502.859375], [179.143158, 44433.738281], [181.109772, 9517.359375], [181.122055, 677602.9375], [183.138229, 30360.09375], [185.132034, 65212.949219], [187.147934, 274991.65625], [187.164215, 15613.59668], [189.128723, 56610.082031], [189.145676, 17426.199219], [189.163574, 596403.4375], [189.181061, 20125.261719], [191.142807, 211939.734375], [191.17926, 126117.296875], [193.122238, 99568.554688], [193.159851, 11112.388672], [195.123627, 17500.980469], [195.137772, 1291493.5], [199.147812, 56674.390625], [201.16362, 140371.4375], [203.142624, 56853.269531], [203.159164, 12767.707031], [203.179291, 599457.0625], [203.585175, 8464.271484], [205.158539, 276017.15625], [205.194168, 74922.804688], [207.138046, 114253.375], [209.153381, 456951.96875], [209.173447, 11810.896484], [213.163284, 130605.757812], [215.179276, 58879.804688], [217.161606, 78564.90625], [217.194855, 418826.90625], [217.216339, 11491.519531], [219.174545, 133688.296875], [219.210342, 87483.03125], [221.153244, 154407.84375], [223.168991, 216829.375], [227.179169, 122088.6875], [229.195297, 27233.117188], [231.174377, 133671.390625], [231.210175, 144372.15625], [233.189911, 26308.859375], [235.168976, 356578.03125], [237.184387, 103308.664062], [239.178665, 12694.871094], [241.19487, 123008.851562], [243.209824, 27404.115234], [245.189835, 97300.390625], [245.225922, 191610.84375], [249.184586, 794773.125], [251.200333, 40732.199219], [255.209213, 13347.045898], [259.2052, 104651.070312], [259.242981, 47419.675781], [261.185028, 17075.224609], [263.171539, 19892.859375], [263.200195, 558528.0625], [265.216339, 16079.051758], [267.210632, 24943.117188], [275.20047, 36769.53125], [277.215607, 264368.6875], [277.245819, 16339.820312], [281.225708, 13989.435547], [285.219818, 15050.328125], [289.215698, 59949.746094], [291.23172, 26137.697266], [299.238495, 14396.010742], [299.272797, 40361.351562], [303.231995, 113096.273438], [317.247009, 50761.636719], [323.272888, 238361.515625], [341.283966, 241830.5625], [359.293884, 2177992.5], [482.217865, 37978.921875], [482.362274, 6416497.5], [482.477448, 33796.261719], [482.506439, 55691.84375], [483.365967, 13211.308594]], "ms2_explained_intensity": 0.8457}, {"metadata": {"COMPOUND_NAME": "anisidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.363000", "EXACTMASS": "481.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1", "INCHI": "InChI=1S/C31H47NO3/c1-20(5-14-29(33)34)26-12-13-27-25-11-6-21-19-23(32-22-7-9-24(35-4)10-8-22)15-17-30(21,2)28(25)16-18-31(26,27)3/h7-10,20-21,23,25-28,32H,5-6,11-19H2,1-4H3,(H,33,34)/t20-,21-,23?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:4420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357646", "EXTRACTSCAN": "558", "SCANS": "218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "218", "FORMULA": "C31H47NO3", "INCHIAUX": "XZBRMAKSNDRMRI-YJUQXGNESA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P]", "SPLASH": "splash10-00di-3901100000-1bda68f7ed9646fac24f"}, "peaks": [[52.714458, 1944.239746], [58.438171, 2249.977539], [64.667923, 2249.537354], [64.819603, 2192.777832], [73.357018, 2276.634521], [73.522263, 2204.785156], [73.931053, 2135.007568], [76.276909, 2275.310547], [85.897423, 2372.141602], [92.548897, 5835.186523], [92.554817, 4903.227051], [95.0858, 5775.503906], [100.894493, 2385.334229], [112.049232, 2714.730957], [121.101173, 3518.395264], [124.067703, 3944.472168], [124.075897, 43813.191406], [135.116531, 4069.664307], [149.132568, 11417.30957], [163.148346, 5171.159668], [181.122009, 3151.617432], [195.301086, 2740.810059], [237.185089, 3255.75415], [359.294342, 10511.563477], [482.362335, 13745.798828]], "ms2_explained_intensity": 0.6175}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.331000", "EXACTMASS": "556.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O7P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357647", "EXTRACTSCAN": "559", "SCANS": "219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "219", "FORMULA": "C28H49N2O7P", "INCHIAUX": "UNOHNANEGKWNFA-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-056r-1910030000-bd29ef43b984e3a57638"}, "peaks": [[51.586819, 7860.743652], [55.054981, 19690.890625], [59.419449, 8858.739258], [59.754841, 7219.09668], [59.921398, 11973.981445], [59.92469, 40477.136719], [61.925919, 117907.1875], [65.920578, 7178.971191], [67.054787, 35283.890625], [69.070534, 17751.869141], [76.036148, 12879.87793], [76.039978, 154076.109375], [79.050468, 7153.396484], [79.054703, 45663.753906], [80.974213, 13229.056641], [81.070503, 115707.15625], [83.061211, 9145.563477], [83.086113, 47693.699219], [85.065208, 14860.639648], [90.574547, 7717.363281], [91.054626, 49454.828125], [92.54789, 16703.064453], [92.554169, 38670.585938], [93.070351, 106801.742188], [94.891571, 7854.227051], [95.060654, 23143.072266], [95.085922, 155645.265625], [97.005302, 70965.375], [97.064453, 7155.300293], [97.100998, 8448.842773], [98.000351, 15073.150391], [98.984428, 46156.582031], [104.291473, 8713.775391], [105.070236, 140009.71875], [107.079063, 15306.993164], [107.085793, 206153.5625], [108.011642, 16421.097656], [108.021011, 29985.111328], [109.005157, 822143.75], [109.064743, 7870.387695], [109.101433, 98011.140625], [111.081001, 14233.268555], [112.039146, 8406.360352], [112.075737, 12667.314453], [112.086983, 20856.710938], [113.096451, 8044.601074], [117.069809, 17975.376953], [119.077698, 15437.545898], [119.085617, 189249.765625], [121.101219, 179413.625], [123.080353, 16712.482422], [123.116913, 31636.058594], [125.096649, 12834.165039], [126.022591, 218077.671875], [126.031418, 3659742.25], [126.102524, 23099.931641], [129.069916, 15468.43457], [131.08548, 74786.9375], [133.06575, 8762.046875], [133.101089, 203180.5], [135.079834, 14966.482422], [135.116684, 178042.5625], [137.095734, 15582.541992], [137.131851, 9412.677734], [138.091202, 10002.179688], [140.0466, 11797.44043], [143.085388, 38492.675781], [143.502792, 8418.433594], [144.081696, 12540.962891], [145.101028, 142009.59375], [147.116562, 258962.21875], [149.096069, 29276.398438], [149.132385, 167802.640625], [151.111877, 13421.376953], [155.085266, 16146.389648], [156.065369, 27233.132812], [157.100754, 59083.191406], [158.081116, 165055.59375], [158.094055, 10279.09082], [159.079483, 11111.770508], [159.116638, 187084.796875], [161.095657, 24941.056641], [161.132034, 232348.890625], [163.111374, 108832.203125], [163.14798, 74622.976562], [164.035217, 9374.087891], [164.04808, 10211.143555], [169.10112, 46726.640625], [171.11673, 58915.222656], [172.096191, 14142.713867], [173.132324, 87206.523438], [174.090149, 10906.724609], [175.111633, 80144.007812], [175.147812, 125348.625], [177.127213, 185568.171875], [183.116852, 32849.542969], [184.09758, 13092.572266], [185.132385, 71098.992188], [187.111191, 10982.601562], [187.147995, 75345.296875], [189.127289, 65592.71875], [189.163452, 59955.550781], [191.142822, 45164.476562], [195.117538, 8971.931641], [197.132294, 33490.753906], [199.147614, 55210.882812], [201.163483, 186772.28125], [203.142456, 39022.765625], [203.179214, 18442.851562], [205.158829, 16734.386719], [211.147568, 87285.84375], [212.127792, 12540.075195], [213.163345, 51235.285156], [215.143097, 12523.896484], [215.179245, 94389.84375], [217.158035, 23766.869141], [217.194885, 12123.389648], [224.128128, 18612.988281], [225.163666, 30550.699219], [227.179062, 25995.712891], [229.159027, 49022.675781], [229.19487, 31211.919922], [231.174347, 29330.832031], [238.144135, 32268.087891], [239.180618, 60899.425781], [241.195312, 15687.133789], [243.174072, 30296.306641], [243.210419, 25048.708984], [250.144043, 16648.667969], [251.180252, 13494.597656], [252.158722, 35726.449219], [253.193954, 14075.226562], [257.189636, 41876.367188], [264.159332, 24098.115234], [265.195374, 17465.359375], [266.174652, 19200.210938], [279.210663, 10376.802734], [292.190033, 13181.289062], [295.241852, 11761.798828], [297.221588, 9515.433594], [297.256958, 14206.962891], [304.18924, 13397.777344], [306.205078, 16132.475586], [318.206726, 8946.561523], [321.256927, 142024.40625], [332.222351, 15991.694336], [339.2677, 162111.140625], [396.291473, 13366.111328], [414.299194, 180587.140625], [458.222748, 11031.466797], [464.284821, 200654.375], [482.295502, 203023.1875], [493.305603, 14861.385742], [500.304535, 20502.162109], [511.31958, 32400.873047], [521.307983, 41772.378906], [539.322327, 848042.8125], [539.406982, 23315.392578], [540.327942, 21255.302734], [557.333191, 2270030.5], [558.336365, 41400.0]], "ms2_explained_intensity": 0.7739}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.334000", "EXACTMASS": "556.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O7P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357648", "EXTRACTSCAN": "560", "SCANS": "220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "220", "FORMULA": "C28H49N2O7P", "INCHIAUX": "UNOHNANEGKWNFA-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0a6r-2900050000-870e995935f7709cbfd7"}, "peaks": [[55.05489, 4611.780273], [55.191952, 3615.906494], [59.924629, 5454.271973], [61.925961, 23644.419922], [61.930309, 5986.337891], [61.933849, 36798.117188], [64.185913, 3694.498047], [67.054893, 10869.010742], [74.776161, 3556.0625], [76.040092, 23622.951172], [78.386887, 3714.265625], [79.05468, 9382.941406], [81.070473, 33786.332031], [83.056267, 5745.36084], [83.060951, 103303.273438], [84.081146, 3955.510254], [91.054703, 10969.142578], [92.549278, 20228.988281], [92.555527, 8519.116211], [93.070351, 26070.009766], [95.060738, 69182.195312], [95.086014, 38385.414062], [97.005363, 17738.697266], [98.984329, 8030.195312], [105.07032, 30484.699219], [107.085587, 42029.71875], [108.021362, 8299.316406], [109.005127, 205655.09375], [109.012672, 5599.263184], [109.076477, 8520.089844], [109.101486, 12843.946289], [112.0756, 5795.235352], [112.087219, 44586.203125], [113.218613, 4695.57373], [119.085617, 36760.925781], [121.064796, 4922.664551], [121.101372, 31624.837891], [123.080391, 5703.274902], [123.117027, 4876.862793], [124.086456, 9136.043945], [126.031502, 740849.6875], [126.102638, 213578.765625], [126.109879, 4291.581055], [131.085663, 14870.790039], [133.101151, 46480.15625], [135.116821, 35269.941406], [143.085129, 7944.593262], [145.101181, 28454.726562], [147.116776, 41945.035156], [149.095901, 6837.450195], [149.132355, 30311.533203], [157.101288, 15036.185547], [158.081055, 17947.65625], [159.11673, 34822.90625], [161.131897, 35840.515625], [163.112, 24563.955078], [163.148209, 13373.382812], [164.046875, 6955.53418], [165.126862, 4424.420898], [169.10054, 8887.148438], [171.116882, 12229.029297], [172.097961, 4747.5625], [173.132324, 18506.503906], [174.091354, 7760.948242], [175.111847, 22662.412109], [175.148102, 20902.791016], [177.126999, 40433.453125], [183.117447, 6647.219727], [185.132568, 13393.27832], [187.148453, 14058.213867], [189.127457, 12603.785156], [189.163101, 11832.12207], [191.142776, 11439.5], [199.148193, 9958.103516], [201.16452, 24464.693359], [211.148041, 6457.997559], [213.163147, 8753.445312], [215.17923, 16813.658203], [217.158173, 5316.641602], [229.157425, 5961.411133], [229.195389, 4877.694336], [239.179657, 10271.410156], [243.175171, 4595.569336], [243.210678, 5122.998535], [245.098373, 4591.132812], [252.159714, 7321.273926], [255.170059, 4607.21582], [257.188751, 5207.649414], [297.251648, 4369.410645], [321.257111, 11514.710938], [339.268402, 21440.132812], [414.298065, 11429.201172], [464.293549, 12174.186523], [475.35144, 16752.453125], [539.323181, 142030.09375], [539.396057, 23408.894531], [557.33374, 366351.90625], [557.405823, 652604.4375]], "ms2_explained_intensity": 0.6245}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.334000", "EXACTMASS": "556.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O7P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357649", "EXTRACTSCAN": "561", "SCANS": "221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "221", "FORMULA": "C28H49N2O7P", "INCHIAUX": "UNOHNANEGKWNFA-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0570-1900050000-0b42cdf2d6571f953f75"}, "peaks": [[55.055199, 35640.605469], [59.921501, 27484.642578], [59.92477, 302836.125], [61.925968, 221766.0625], [65.479317, 21496.867188], [65.747414, 18202.507812], [66.122902, 20350.767578], [67.054901, 92033.851562], [67.135277, 18197.638672], [69.070503, 43306.78125], [76.03997, 249010.234375], [79.054764, 90747.601562], [80.145767, 18979.916016], [80.974159, 34084.511719], [81.07048, 253728.4375], [83.086182, 51560.507812], [85.06514, 48311.800781], [89.473457, 21947.46875], [91.054642, 84632.265625], [92.54792, 41756.429688], [92.554192, 114240.164062], [93.070396, 210218.125], [95.08593, 285948.3125], [97.005371, 169852.359375], [98.000412, 51372.691406], [98.212433, 22066.042969], [98.984543, 91177.742188], [105.070152, 242161.0], [107.085777, 330484.0625], [108.021049, 58676.621094], [109.005188, 1759497.75], [109.064751, 24155.025391], [109.101547, 196831.375], [117.070221, 38862.289062], [119.085747, 294432.84375], [121.101349, 310373.4375], [123.116814, 79050.75], [126.012367, 48586.457031], [126.031509, 7689988.0], [131.085281, 128401.257812], [133.101135, 349123.9375], [135.116745, 331659.34375], [137.095886, 36161.765625], [143.085648, 54412.929688], [145.100952, 180764.0625], [147.116714, 370514.625], [149.095871, 33723.195312], [149.132202, 241165.6875], [155.085892, 38722.050781], [156.065308, 39627.234375], [157.101028, 109049.75], [158.081009, 208379.375], [159.116776, 332129.9375], [161.095917, 38190.324219], [161.132324, 277920.125], [163.11142, 202157.125], [163.147797, 143306.421875], [164.047058, 40817.308594], [169.100449, 55603.5], [171.116531, 76102.921875], [172.096268, 25163.013672], [173.13237, 128498.414062], [174.091827, 27640.851562], [175.111588, 87516.070312], [175.148239, 255862.75], [177.127182, 482491.78125], [183.116821, 46048.375], [185.132507, 84831.515625], [187.14769, 133755.046875], [189.127136, 129180.90625], [189.163696, 94560.46875], [191.142487, 80840.25], [197.132599, 50867.605469], [199.147949, 114007.960938], [201.163574, 409729.625], [203.179428, 30679.550781], [211.148056, 117752.617188], [212.127792, 40023.859375], [213.16394, 63959.246094], [215.14444, 31474.398438], [215.179413, 223771.65625], [217.158447, 82765.375], [225.163834, 59573.558594], [227.179413, 45096.777344], [229.158447, 60316.757812], [231.173492, 36346.914062], [238.144043, 47616.34375], [239.179688, 58762.640625], [241.195374, 29609.066406], [243.174545, 50933.523438], [243.209473, 43550.550781], [250.144058, 27973.097656], [252.15976, 33593.878906], [253.195374, 26419.320312], [257.188965, 53510.292969], [265.194641, 24592.939453], [297.257385, 23141.710938], [304.193512, 27400.75], [321.257782, 150487.78125], [339.268616, 208578.890625], [414.299591, 138564.265625], [416.089233, 29243.773438], [449.561798, 25454.208984], [460.785248, 24556.642578], [464.291016, 319395.0], [482.299988, 99172.914062], [493.319489, 30470.119141], [521.31366, 165236.109375], [539.323853, 5599038.5], [557.334106, 4030962.25]], "ms2_explained_intensity": 0.828}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "583.374000", "EXACTMASS": "582.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O6/c1-20(9-12-28(38)35-19-29(39)40)24-10-11-25-30-26(14-16-34(24,25)3)33(2)15-13-23(17-22(33)18-27(30)37)36-31(32(41)42)21-7-5-4-6-8-21/h4-8,20,22-27,30-31,36-37H,9-19H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,27-,30+,31?,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357650", "EXTRACTSCAN": "562", "SCANS": "222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "222", "FORMULA": "C34H50N2O6", "INCHIAUX": "VWTYFTOFETYUSG-KSJKVBEQSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0uei-1910000000-6cbf80b19199179eaaf1"}, "peaks": [[56.78775, 24541.607422], [64.818901, 61026.113281], [67.054962, 85883.679688], [71.365067, 30448.613281], [76.040062, 344232.46875], [79.054893, 167647.125], [81.07029, 148096.65625], [83.085968, 59238.070312], [86.280083, 41150.714844], [91.054497, 100476.15625], [92.549667, 178896.671875], [93.070343, 236555.84375], [95.085869, 321392.1875], [105.070061, 290548.3125], [106.065407, 297020.40625], [107.04953, 285369.28125], [107.08596, 409317.46875], [109.10141, 156667.609375], [112.087044, 59112.585938], [117.069832, 53259.921875], [119.085732, 319656.96875], [119.490334, 32010.042969], [121.101143, 337976.4375], [123.11692, 72616.539062], [131.085495, 89903.15625], [133.101105, 422405.53125], [135.043945, 2109485.25], [135.054535, 57893.238281], [135.116837, 297792.15625], [143.085739, 41771.839844], [145.100967, 274147.46875], [145.944687, 34001.65625], [147.116455, 400890.84375], [149.096344, 61023.109375], [149.132294, 400207.90625], [151.111603, 49129.039062], [152.07048, 2238993.75], [152.08075, 28855.246094], [155.085846, 54703.527344], [156.065002, 73549.296875], [157.101074, 92023.867188], [158.081192, 463216.8125], [159.116608, 351134.78125], [161.132507, 390183.46875], [163.111908, 194327.5625], [163.148132, 202907.390625], [165.127396, 35210.519531], [169.101486, 42845.683594], [171.116287, 100270.8125], [171.5728, 34187.277344], [173.132507, 117787.03125], [175.11145, 114982.851562], [175.147964, 507812.9375], [177.127335, 364678.15625], [183.116226, 71079.921875], [185.132294, 99298.835938], [187.147568, 152418.125], [189.12709, 134634.59375], [189.164062, 191081.515625], [191.142395, 99422.804688], [199.147263, 102854.4375], [201.163177, 435326.6875], [203.14183, 53293.890625], [203.179245, 84887.171875], [211.147842, 130368.578125], [213.163605, 155355.03125], [215.178864, 290742.1875], [217.158112, 51307.796875], [217.195633, 37458.011719], [225.163132, 57735.378906], [227.179062, 53343.628906], [229.158539, 71974.460938], [229.194702, 79953.523438], [231.174301, 58218.265625], [237.160828, 37971.125], [238.142822, 108910.296875], [239.178436, 146694.125], [241.194046, 49646.851562], [243.173767, 46578.453125], [243.209641, 52465.519531], [245.191986, 46081.707031], [250.145004, 55913.527344], [252.158981, 103130.007812], [253.195129, 35687.402344], [257.190338, 72852.054688], [264.159424, 82333.945312], [265.193573, 66889.265625], [266.173737, 56691.253906], [278.174805, 49127.027344], [280.191833, 59803.839844], [295.243011, 40999.496094], [297.257751, 57654.351562], [304.190002, 50114.136719], [321.2565, 373604.0625], [332.220825, 68502.40625], [339.267426, 525117.6875], [350.838989, 39369.785156], [414.299896, 930102.875], [443.326141, 68508.679688], [544.395447, 57263.777344], [565.361328, 160446.203125], [583.37262, 1094637.875]], "ms2_explained_intensity": 0.913}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "583.374000", "EXACTMASS": "582.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O6/c1-20(9-12-28(38)35-19-29(39)40)24-10-11-25-30-26(14-16-34(24,25)3)33(2)15-13-23(17-22(33)18-27(30)37)36-31(32(41)42)21-7-5-4-6-8-21/h4-8,20,22-27,30-31,36-37H,9-19H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,27-,30+,31?,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357651", "EXTRACTSCAN": "563", "SCANS": "223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "223", "FORMULA": "C34H50N2O6", "INCHIAUX": "VWTYFTOFETYUSG-KSJKVBEQSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0fs9-1910020000-29c9e2437ade0677809a"}, "peaks": [[53.081669, 9367.889648], [55.055099, 45852.597656], [62.818039, 75970.367188], [64.819183, 117607.789062], [65.039703, 11346.392578], [67.054947, 88877.15625], [69.070648, 46996.640625], [76.035622, 14743.700195], [76.040001, 361171.3125], [77.039581, 13371.463867], [79.054832, 264517.5625], [81.07048, 345826.40625], [83.049347, 13218.103516], [83.085968, 66078.734375], [85.065361, 37521.714844], [91.054733, 148310.359375], [91.441597, 8416.045898], [92.552139, 46952.761719], [93.070381, 300905.84375], [95.049568, 32358.546875], [95.079628, 12983.713867], [95.085968, 418711.28125], [95.092079, 17739.857422], [97.065132, 12557.657227], [97.101593, 17251.384766], [97.159668, 9025.692383], [105.070183, 318417.1875], [106.065407, 369490.53125], [106.072678, 15353.4375], [107.049423, 357942.4375], [107.085793, 501854.1875], [107.091026, 7984.876953], [107.093369, 15536.650391], [109.065308, 18119.798828], [109.094322, 12657.996094], [109.101471, 181278.0625], [111.080597, 20601.923828], [112.075859, 35403.785156], [117.069923, 63289.605469], [119.085663, 416058.0625], [121.064857, 14764.609375], [121.101311, 466904.21875], [121.110329, 14627.09668], [123.080559, 46977.988281], [123.116989, 57278.246094], [125.096161, 38193.976562], [128.062683, 10095.009766], [129.069977, 35904.71875], [130.049408, 10921.009766], [131.085449, 167427.921875], [133.101151, 474070.65625], [133.10936, 6190.630859], [135.043976, 2504686.5], [135.079803, 27205.080078], [135.116776, 455588.09375], [137.095963, 43234.292969], [138.090729, 22174.669922], [141.069794, 12365.494141], [143.085281, 102213.289062], [144.081589, 13459.412109], [145.0896, 11284.902344], [145.10112, 327201.34375], [145.110519, 9741.34668], [147.080338, 30636.746094], [147.116653, 570390.6875], [149.096085, 66047.757812], [149.132385, 435350.5], [151.111679, 42312.003906], [152.07048, 2193106.25], [152.106369, 26429.849609], [153.05455, 22057.083984], [155.08548, 36103.847656], [156.065201, 63251.28125], [157.101273, 124502.179688], [158.0811, 385042.09375], [158.094482, 23063.888672], [159.103256, 17882.966797], [159.116623, 425794.78125], [161.095825, 39916.359375], [161.118668, 22210.294922], [161.132248, 519581.21875], [163.097717, 17260.941406], [163.11145, 297499.90625], [163.147873, 209445.9375], [165.127182, 30237.935547], [166.122559, 14964.844727], [169.100693, 63417.128906], [171.116714, 105842.265625], [172.096848, 39451.085938], [173.096497, 14311.936523], [173.132324, 193183.4375], [174.090485, 13674.954102], [175.111801, 158132.46875], [175.147827, 522794.5625], [177.127182, 645376.625], [177.143173, 16469.908203], [177.163162, 25943.224609], [179.142395, 15100.861328], [179.915314, 9555.225586], [181.100784, 11636.360352], [183.116806, 80922.234375], [184.097244, 22549.226562], [185.132477, 155835.21875], [186.11235, 23807.443359], [187.111694, 16349.162109], [187.147934, 178116.109375], [189.127289, 172364.859375], [189.163681, 144664.78125], [191.142853, 132842.140625], [197.132568, 80130.726562], [198.112518, 25415.583984], [199.148148, 127412.148438], [201.163528, 466524.15625], [203.143051, 82777.1875], [203.179565, 35331.25], [205.158951, 18530.292969], [209.13205, 20373.066406], [210.113556, 15672.822266], [211.147858, 157285.34375], [212.128113, 37450.988281], [213.163589, 138967.03125], [215.143097, 29294.871094], [215.179153, 254134.140625], [217.140198, 13343.410156], [217.157211, 62388.144531], [217.195114, 21851.904297], [223.148575, 14520.692383], [224.128494, 22158.835938], [225.163528, 73074.703125], [226.143845, 33347.386719], [226.481903, 11465.973633], [227.178787, 78049.515625], [229.158737, 118428.359375], [229.193802, 57172.914062], [231.173218, 59589.398438], [237.162201, 12360.458008], [238.143387, 125454.132812], [239.179428, 128353.304688], [240.158554, 31708.945312], [241.194489, 37347.386719], [243.173737, 46140.066406], [243.209976, 56438.554688], [245.189957, 35860.015625], [250.144852, 48485.449219], [251.179413, 27100.646484], [252.158661, 136904.703125], [253.194443, 26334.673828], [254.20372, 15543.290039], [257.190399, 91696.164062], [264.159607, 75330.3125], [265.194855, 37159.195312], [266.174896, 43440.402344], [278.175629, 30767.755859], [279.21051, 23503.609375], [280.19046, 16410.882812], [283.205627, 13997.800781], [292.191895, 26788.103516], [295.241882, 29700.048828], [297.223175, 20390.957031], [297.257294, 50818.996094], [304.190765, 53574.652344], [306.205261, 21052.470703], [311.23822, 11644.40918], [311.272125, 13953.572266], [321.256958, 264578.78125], [332.22229, 43965.925781], [339.267792, 429041.84375], [396.288544, 16796.726562], [414.299591, 491574.5], [519.359314, 31874.685547], [537.3703, 24067.916016], [565.362854, 1441848.625], [578.601318, 11723.662109], [583.373352, 2167003.75], [583.473877, 23272.140625], [613.445679, 11912.567383]], "ms2_explained_intensity": 0.8927}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "605.358000", "EXACTMASS": "582.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O6/c1-20(9-12-28(38)35-19-29(39)40)24-10-11-25-30-26(14-16-34(24,25)3)33(2)15-13-23(17-22(33)18-27(30)37)36-31(32(41)42)21-7-5-4-6-8-21/h4-8,20,22-27,30-31,36-37H,9-19H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,27-,30+,31?,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357652", "EXTRACTSCAN": "564", "SCANS": "224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "224", "FORMULA": "C34H50N2O6", "INCHIAUX": "VWTYFTOFETYUSG-KSJKVBEQSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0a4i-1900038000-01c32624a4eb79b620f8"}, "peaks": [[51.677662, 2310.628418], [54.0877, 2547.217285], [59.585789, 3689.202148], [62.358849, 2572.905029], [65.257721, 2899.318115], [65.260719, 8933.140625], [67.261864, 29040.042969], [68.121559, 2602.399414], [76.039803, 5799.530762], [77.432617, 3083.51123], [81.070427, 4008.131348], [92.551857, 17210.927734], [93.07019, 7724.143555], [95.085983, 4944.128418], [97.261703, 3071.404053], [105.070137, 10301.058594], [107.085533, 7639.810547], [109.101227, 4918.225098], [115.055397, 3158.515381], [117.070053, 2848.957764], [119.08567, 9985.112305], [121.064537, 3374.452393], [121.101242, 4248.527344], [123.080582, 3318.410889], [130.064957, 33447.96875], [130.085648, 4240.480957], [131.072586, 11875.738281], [131.08519, 9987.505859], [132.532822, 3555.239502], [133.101181, 12383.553711], [135.117142, 3908.760254], [140.475555, 3893.348389], [143.085129, 7702.918457], [145.101196, 7331.798828], [146.05983, 19498.337891], [147.116989, 8073.487793], [149.132431, 4682.278809], [156.081573, 6013.816895], [157.101212, 19536.703125], [158.0466, 4354.987305], [158.059845, 129640.429688], [159.06778, 80885.78125], [159.080383, 2327.651855], [159.116623, 12484.005859], [160.07547, 37129.0], [161.132721, 7994.87793], [163.111359, 4832.691406], [169.101624, 3896.918945], [170.060028, 10936.412109], [171.116257, 8092.562012], [172.075333, 29513.425781], [173.131241, 3819.042236], [174.090744, 18239.333984], [175.095032, 7262.549316], [177.12735, 5246.915039], [183.116302, 7869.19873], [185.132629, 4820.859375], [189.127914, 3993.479736], [196.077286, 3410.417236], [197.085052, 3829.794189], [197.133209, 5094.334473], [199.148285, 6665.809082], [210.09169, 5733.63916], [211.14711, 4119.129883], [211.628418, 3464.805664], [228.101501, 7132.501953], [249.513779, 3559.904541], [325.2211, 3868.953613], [385.335938, 3337.544189], [444.330444, 9138.602539], [485.182861, 3861.103027], [494.304169, 19356.640625], [512.315857, 31164.302734], [525.346497, 4839.933105], [569.336609, 37721.796875], [587.347351, 188739.828125], [605.357117, 548099.9375], [605.460876, 4331.977051], [606.361633, 6187.480469]], "ms2_explained_intensity": 0.5894}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "658.369000", "EXACTMASS": "657.363", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O9/c1-19(4-9-30(41)36-18-31(42)43)23-6-7-24-32-25(11-13-35(23,24)3)34(2)12-10-22(16-21(34)17-29(32)40)37-26(33(44)45)14-20-5-8-28(39)27(15-20)38(46)47/h5,8,15,19,21-26,29,32,37,39-40H,4,6-7,9-14,16-18H2,1-3H3,(H,36,41)(H,42,43)(H,44,45)/t19-,21+,22?,23-,24+,25+,26+,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357653", "EXTRACTSCAN": "565", "SCANS": "225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "225", "FORMULA": "C35H51N3O9", "INCHIAUX": "CZZKEMGYMLIOGO-NYXUORIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-03dj-1931100000-c2a37a8f046772ecdb91"}, "peaks": [[50.559319, 18025.824219], [55.05481, 18206.642578], [55.943008, 15198.223633], [56.827492, 16510.871094], [58.80978, 16062.685547], [67.054718, 49390.65625], [71.391113, 18103.511719], [74.028717, 15789.167969], [76.03997, 241612.328125], [79.054947, 46594.328125], [81.07045, 139494.015625], [83.085907, 50415.070312], [91.054733, 60620.667969], [92.550049, 103898.28125], [93.070457, 135689.703125], [95.085854, 169715.4375], [105.070267, 159295.953125], [107.063133, 20108.451172], [107.085793, 246459.703125], [109.101273, 114013.414062], [112.076218, 17625.595703], [117.045174, 19571.005859], [117.070084, 24841.179688], [119.085617, 194663.1875], [121.101257, 264724.84375], [123.117104, 37494.238281], [125.095993, 37732.691406], [131.08548, 90358.257812], [133.101074, 237812.765625], [135.116455, 230198.703125], [143.085541, 38756.054688], [144.093689, 21685.125], [145.100983, 179503.84375], [147.11676, 290101.59375], [149.095871, 36262.71875], [149.132401, 305005.84375], [151.111313, 22927.619141], [156.064896, 43808.742188], [157.100922, 53844.929688], [158.081055, 322586.34375], [159.116531, 218920.203125], [161.132324, 316450.28125], [163.111404, 156053.78125], [163.147903, 120935.539062], [169.100998, 42701.148438], [171.116547, 58726.632812], [172.096634, 32535.091797], [173.131516, 114609.757812], [175.11174, 51890.367188], [175.147644, 269936.03125], [175.161148, 24830.21875], [177.127228, 257329.078125], [177.164337, 25209.417969], [181.060516, 275425.1875], [183.11618, 20730.134766], [185.132324, 92110.40625], [187.148239, 76839.195312], [189.126984, 88556.390625], [189.162674, 119065.007812], [190.666107, 19062.6875], [191.142685, 49975.175781], [197.13269, 30875.884766], [199.147888, 76857.242188], [201.163666, 332788.75], [203.142212, 50362.746094], [203.179108, 49542.0], [211.147781, 104413.632812], [212.12767, 29765.724609], [213.163528, 80842.0625], [215.143509, 25036.371094], [215.179352, 181382.078125], [217.158768, 34230.113281], [217.194336, 22186.492188], [224.127304, 24533.623047], [225.163696, 53934.109375], [227.065964, 116524.40625], [227.178589, 50632.953125], [229.158401, 74529.835938], [229.194824, 63355.460938], [231.174026, 30023.648438], [238.142548, 105884.859375], [239.179169, 103747.664062], [240.159134, 46409.597656], [241.194687, 37579.199219], [243.173798, 47082.042969], [243.210236, 55313.453125], [245.18956, 40682.90625], [250.142593, 25912.751953], [252.159241, 95370.226562], [257.190125, 64598.667969], [264.158875, 57670.117188], [265.194427, 22508.232422], [266.175323, 41338.140625], [278.175354, 48896.605469], [292.19101, 31113.775391], [295.242676, 27301.826172], [297.256714, 51491.355469], [304.18924, 38637.6875], [306.206024, 40841.421875], [307.109344, 19013.794922], [318.205231, 34595.671875], [321.257141, 289574.28125], [321.889893, 19855.625], [323.455566, 20243.548828], [332.220673, 32713.09375], [339.226898, 26507.220703], [339.2677, 473624.375], [396.292877, 28370.316406], [414.299744, 747797.6875], [599.435791, 20162.708984], [620.281799, 23312.921875], [640.358215, 160176.859375], [658.364624, 84508.5]], "ms2_explained_intensity": 0.9607}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "658.369000", "EXACTMASS": "657.363", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O9/c1-19(4-9-30(41)36-18-31(42)43)23-6-7-24-32-25(11-13-35(23,24)3)34(2)12-10-22(16-21(34)17-29(32)40)37-26(33(44)45)14-20-5-8-28(39)27(15-20)38(46)47/h5,8,15,19,21-26,29,32,37,39-40H,4,6-7,9-14,16-18H2,1-3H3,(H,36,41)(H,42,43)(H,44,45)/t19-,21+,22?,23-,24+,25+,26+,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357654", "EXTRACTSCAN": "566", "SCANS": "226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "226", "FORMULA": "C35H51N3O9", "INCHIAUX": "CZZKEMGYMLIOGO-NYXUORIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-03fu-1931001000-62a03fdd528271989d3d"}, "peaks": [[54.319839, 13162.318359], [55.05476, 20721.556641], [57.293289, 17450.248047], [63.770618, 15503.202148], [67.05484, 28827.037109], [69.070557, 17119.445312], [71.150589, 29930.451172], [73.564621, 14486.529297], [76.03997, 157366.953125], [79.054848, 37957.121094], [81.070374, 111791.992188], [81.34481, 14838.401367], [83.086067, 30124.701172], [85.965561, 16136.157227], [91.054611, 42351.40625], [92.550697, 70645.914062], [93.070236, 120033.492188], [95.085983, 118283.640625], [105.070152, 136514.921875], [107.085854, 155324.9375], [109.101486, 78201.90625], [119.085587, 136895.6875], [121.101257, 154327.171875], [123.080566, 17799.888672], [123.116417, 26295.380859], [125.095711, 18816.755859], [130.041534, 13766.192383], [131.085083, 80327.734375], [133.100983, 187942.90625], [135.116547, 178311.265625], [137.095505, 24462.363281], [138.090942, 17700.216797], [143.085251, 46174.058594], [145.100937, 110528.460938], [147.116562, 225586.125], [149.096603, 15118.796875], [149.132401, 184328.125], [156.065231, 25944.089844], [157.101059, 52466.9375], [158.080872, 197588.328125], [159.116623, 175098.78125], [161.132294, 188950.140625], [162.769485, 15304.141602], [163.111374, 121588.164062], [163.147583, 112031.765625], [168.029297, 22052.955078], [168.460724, 14541.774414], [169.100784, 29749.849609], [171.116684, 49896.382812], [173.132446, 106172.101562], [173.852112, 13928.77832], [175.111588, 63778.484375], [175.147781, 227475.40625], [177.126846, 209086.6875], [181.06044, 211742.515625], [183.115936, 27982.640625], [185.13179, 45960.648438], [186.113312, 16878.529297], [187.111115, 17091.742188], [187.148865, 73989.476562], [189.126648, 58983.496094], [189.163666, 52923.808594], [191.142838, 64196.964844], [197.132233, 37697.09375], [199.147797, 53453.148438], [201.163376, 258296.5625], [203.143127, 36477.054688], [203.180222, 24865.685547], [210.039673, 19335.880859], [211.148483, 71395.703125], [212.127945, 28181.978516], [212.267197, 15676.699219], [213.163879, 50078.164062], [215.142822, 23076.923828], [215.179504, 129026.804688], [217.158249, 23998.828125], [224.128174, 22967.646484], [225.163208, 30868.121094], [227.065887, 119671.507812], [227.178528, 34651.652344], [229.158325, 45033.070312], [229.195129, 30507.291016], [231.173813, 28186.541016], [238.143005, 61434.035156], [239.179535, 41341.917969], [241.195175, 31729.583984], [243.173691, 23313.759766], [243.210968, 30432.330078], [250.14386, 26458.984375], [252.158539, 70317.4375], [257.18927, 35256.703125], [264.158875, 34803.492188], [266.175751, 20058.019531], [287.255829, 15822.333008], [291.160645, 16574.335938], [291.200745, 16742.996094], [292.186584, 21589.498047], [304.190125, 15735.553711], [306.204468, 19064.896484], [321.257019, 160236.78125], [332.219513, 38096.4375], [339.266968, 277888.15625], [414.299622, 401758.625], [565.325317, 23384.234375], [640.357727, 503482.59375], [658.36908, 144721.796875]], "ms2_explained_intensity": 0.9504}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "622.421000", "EXACTMASS": "621.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]34)c2c1", "INCHI": "InChI=1S/C37H55N3O5/c1-22(5-10-33(42)40-21-34(43)44)28-7-8-29-35-30(12-15-37(28,29)3)36(2)14-11-25(17-24(36)18-32(35)41)38-16-13-23-20-39-31-9-6-26(45-4)19-27(23)31/h6,9,19-20,22,24-25,28-30,32,35,38-39,41H,5,7-8,10-18,21H2,1-4H3,(H,40,42)(H,43,44)/t22-,24+,25?,28-,29+,30+,32-,35+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357655", "EXTRACTSCAN": "567", "SCANS": "227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "227", "FORMULA": "C37H55N3O5", "INCHIAUX": "GEWLSUJNICALKQ-WOEZGXJWSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][=N][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring2][#Branch1][=C][Ring2][Ring2][O]", "SPLASH": "splash10-00di-0900102000-c63e21e5b9508dffd0b0"}, "peaks": [[50.267231, 89801.914062], [50.439701, 87440.851562], [51.259251, 130857.679688], [54.096401, 90174.0], [67.054916, 147766.890625], [69.157707, 1191217.875], [69.640228, 111914.15625], [76.036331, 108591.460938], [76.040001, 1148883.625], [76.815941, 109385.234375], [79.054863, 143242.890625], [81.070534, 792957.0625], [83.085968, 126178.726562], [91.054581, 391489.1875], [92.552147, 898015.875], [93.070282, 877773.125], [95.086029, 1026858.0625], [105.070282, 758002.5625], [107.085747, 1036319.0], [109.101067, 547389.0], [115.054733, 146248.34375], [117.070183, 299219.0], [119.085518, 1207416.5], [121.101097, 841202.9375], [123.080322, 156611.484375], [123.116867, 210718.453125], [129.069351, 122950.984375], [130.065063, 298853.9375], [131.073212, 558903.3125], [131.08519, 620356.375], [132.056137, 114933.125], [133.100937, 1164623.375], [135.116684, 792942.3125], [137.095657, 183613.90625], [140.561584, 115428.4375], [142.064651, 233414.453125], [143.072647, 1497299.375], [143.084961, 408523.78125], [144.080475, 414777.90625], [145.10083, 735526.0625], [147.080002, 251836.296875], [147.116348, 1240619.0], [148.075302, 807612.25], [149.096344, 259549.0625], [149.132416, 668077.875], [151.111404, 185146.421875], [151.9935, 115267.039062], [156.06572, 118032.0], [157.100739, 799099.75], [158.080383, 950862.5], [159.067673, 5776406.0], [159.081085, 189562.21875], [159.116699, 1478450.0], [161.096405, 144326.359375], [161.132309, 1149577.75], [162.09111, 1002144.0], [163.111053, 688354.5625], [163.148331, 354686.625], [169.100769, 395900.625], [171.11702, 656649.0], [173.132645, 515057.59375], [174.09111, 55779176.0], [174.122025, 352661.4375], [175.096497, 161744.0625], [175.111679, 494697.3125], [175.148178, 891622.125], [177.126923, 978352.4375], [183.116623, 238105.6875], [185.132278, 682582.3125], [187.147766, 454977.875], [189.127335, 429681.96875], [191.118683, 588411.5625], [191.142975, 338391.875], [197.132217, 238497.0], [199.148041, 899247.75], [201.163422, 751851.1875], [209.132736, 226370.90625], [211.147659, 490217.9375], [212.127853, 152796.953125], [213.163757, 432426.59375], [215.179443, 508161.96875], [221.872131, 133434.5], [223.14946, 154106.6875], [225.163773, 336575.9375], [227.142426, 139490.484375], [227.178146, 252215.28125], [229.159073, 280903.34375], [229.194641, 130885.429688], [231.175079, 188255.234375], [237.163956, 146055.640625], [238.142654, 200620.390625], [239.179642, 276700.59375], [241.19426, 206563.890625], [252.160004, 166587.953125], [253.194107, 142546.046875], [257.188293, 167379.234375], [265.193604, 261190.78125], [295.207275, 153949.09375], [319.241638, 504176.78125], [321.257172, 360660.84375], [337.251099, 455528.28125], [339.266968, 544263.875], [368.294189, 436885.28125], [414.299133, 573010.875], [431.325775, 693115.4375], [443.32608, 15278793.0], [449.336212, 1362535.5], [461.336548, 2511362.75], [604.412537, 1051886.625], [622.420349, 20957662.0]], "ms2_explained_intensity": 0.839}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "622.420000", "EXACTMASS": "621.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]34)c2c1", "INCHI": "InChI=1S/C37H55N3O5/c1-22(5-10-33(42)40-21-34(43)44)28-7-8-29-35-30(12-15-37(28,29)3)36(2)14-11-25(17-24(36)18-32(35)41)38-16-13-23-20-39-31-9-6-26(45-4)19-27(23)31/h6,9,19-20,22,24-25,28-30,32,35,38-39,41H,5,7-8,10-18,21H2,1-4H3,(H,40,42)(H,43,44)/t22-,24+,25?,28-,29+,30+,32-,35+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357656", "EXTRACTSCAN": "568", "SCANS": "228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "228", "FORMULA": "C37H55N3O5", "INCHIAUX": "GEWLSUJNICALKQ-WOEZGXJWSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][=N][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring2][#Branch1][=C][Ring2][Ring2][O]", "SPLASH": "splash10-00di-0900001000-ae317352e5546bcc653b"}, "peaks": [[53.211441, 15813.425781], [54.14497, 15568.8125], [55.795341, 19316.021484], [64.535873, 15667.553711], [64.549561, 20319.134766], [67.054657, 20380.693359], [69.070396, 16708.007812], [69.157639, 88450.03125], [70.065628, 60717.378906], [76.039978, 141682.6875], [76.19976, 17091.650391], [79.054604, 26962.466797], [81.070488, 106379.140625], [82.654922, 18990.685547], [91.054543, 33085.128906], [92.552788, 120128.65625], [93.070343, 93401.375], [95.086067, 122692.367188], [105.07003, 105884.515625], [107.085907, 136877.28125], [109.101242, 60444.242188], [117.06971, 34509.511719], [119.085533, 124582.320312], [121.101173, 129194.398438], [123.116463, 21319.416016], [129.069916, 30300.449219], [131.072723, 70617.484375], [131.085312, 65142.785156], [133.100861, 148555.359375], [135.116745, 141016.375], [137.095947, 24980.244141], [141.248795, 21578.449219], [143.072617, 136918.984375], [143.084198, 37542.855469], [144.080704, 76065.367188], [145.101089, 106569.148438], [147.079956, 28738.148438], [147.116623, 179114.296875], [148.075211, 59696.269531], [149.095963, 23344.564453], [149.132416, 104008.226562], [155.084946, 23829.683594], [157.101166, 39939.050781], [158.080826, 118702.96875], [159.067581, 456735.875], [159.116821, 180061.453125], [161.132034, 171631.484375], [162.091309, 92784.3125], [163.111755, 101624.945312], [163.147705, 41186.871094], [171.116196, 28754.169922], [173.132111, 58132.300781], [174.091095, 5339783.5], [175.095779, 34297.070312], [175.111404, 52796.332031], [175.147583, 117340.625], [177.127213, 184382.421875], [185.132111, 62017.207031], [187.148331, 29546.105469], [189.127106, 62380.488281], [189.163528, 44097.625], [191.117401, 232805.21875], [191.143219, 44506.207031], [197.132568, 29315.527344], [199.148666, 56646.246094], [201.164169, 96219.570312], [203.142776, 24627.96875], [211.148117, 57414.257812], [213.163895, 48703.644531], [215.178787, 60979.859375], [225.163193, 28564.179688], [227.180481, 28449.341797], [229.159409, 29312.097656], [238.142273, 22989.134766], [239.179352, 23179.052734], [243.210251, 29564.179688], [257.190002, 23690.900391], [261.771942, 19006.146484], [268.143707, 20098.796875], [321.258148, 83878.859375], [339.268799, 83212.273438], [402.407501, 23227.943359], [414.299744, 136070.53125], [443.325714, 465194.09375], [449.330414, 22389.396484], [461.336761, 296532.15625], [604.404846, 23219.9375], [622.420593, 1603833.75]], "ms2_explained_intensity": 0.8555}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "562.430000", "EXACTMASS": "561.425", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55N5O4/c1-19(6-9-26(38)36-18-27(39)40)22-7-8-23-28-24(11-13-31(22,23)3)30(2)12-10-21(16-20(30)17-25(28)37)34-14-4-5-15-35-29(32)33/h19-25,28,34,37H,4-18H2,1-3H3,(H,36,38)(H,39,40)(H4,32,33,35)/t19-,20+,21?,22-,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357657", "EXTRACTSCAN": "569", "SCANS": "229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "229", "INCHIAUX": "OHXFEAMKROMDMR-XIGFRDEDSA-N", "FORMULA": "C31H55N5O4", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03di-3900060000-af14dad6826382d30525"}, "peaks": [[55.05513, 3654.921875], [56.59388, 2296.270508], [60.056339, 2740.872559], [62.492359, 23881.384766], [62.596451, 13180.991211], [67.054764, 5926.183105], [68.050079, 8273.178711], [69.070663, 3548.005859], [72.081497, 46884.539062], [76.039917, 20799.744141], [79.054626, 5780.175293], [79.138611, 2687.063477], [81.07045, 14423.623047], [83.086037, 6129.91748], [84.081497, 24361.351562], [85.065392, 5561.871094], [86.060562, 65571.210938], [86.096779, 8179.259766], [91.054626, 7646.694824], [92.553062, 21725.287109], [93.070236, 17116.171875], [94.851028, 3148.838623], [95.0606, 7580.310547], [95.08596, 17431.640625], [97.076447, 19534.136719], [100.076027, 4650.589844], [105.070129, 15899.972656], [107.085663, 32997.722656], [109.101303, 11710.052734], [112.087097, 11090.424805], [114.055496, 6845.744629], [114.102783, 184117.125], [117.069687, 3792.142578], [119.085663, 25890.240234], [121.10128, 22675.644531], [123.080338, 5802.245605], [126.1026, 8717.389648], [128.118301, 7236.580078], [130.086136, 13657.420898], [131.085266, 9505.179688], [132.055191, 6040.114258], [132.05806, 4053.773926], [132.065399, 191487.375], [132.075699, 4225.882812], [133.101028, 30803.191406], [135.116776, 18635.058594], [144.080688, 4063.581055], [144.112915, 71754.265625], [145.101044, 14693.182617], [147.069321, 3401.855225], [147.116623, 33594.292969], [149.095978, 4564.28418], [149.132172, 18058.148438], [151.11174, 4713.916016], [157.100601, 7945.12207], [157.546478, 3818.389648], [158.080978, 18267.574219], [159.117294, 19264.853516], [160.075195, 5251.834473], [161.132553, 27058.207031], [163.111542, 13470.432617], [163.148132, 12819.994141], [169.100967, 6512.385254], [171.11731, 7788.337891], [172.107361, 16768.939453], [173.132629, 9480.446289], [174.091599, 5240.363281], [175.111664, 7781.526367], [175.147736, 17636.974609], [177.127045, 23171.074219], [183.11731, 4958.340332], [185.13208, 6649.943359], [187.148163, 10470.296875], [189.1353, 37199.519531], [189.162552, 6066.01709], [191.142059, 7069.21875], [197.132156, 5684.333496], [199.148376, 9174.439453], [200.955978, 3450.05249], [201.1633, 13194.782227], [203.179855, 4097.880371], [211.147858, 11510.77832], [212.563477, 3882.828125], [213.163406, 8447.983398], [215.17984, 9229.774414], [229.158249, 7026.47998], [239.180054, 6019.909668], [241.193604, 4517.400879], [257.190308, 6392.85791], [265.192902, 4282.450684], [269.812592, 3539.489746], [277.403687, 4199.521484], [297.25531, 3900.042969], [307.993073, 4204.662109], [311.23819, 3264.490479], [321.25824, 10478.628906], [339.26767, 12209.722656], [414.301239, 8044.398438], [503.383087, 53300.046875], [543.390564, 23011.082031], [562.431885, 464449.65625], [563.368286, 235015.75], [563.459167, 5386.085938], [581.337036, 9965.206055]], "ms2_explained_intensity": 0.6326}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "562.430000", "EXACTMASS": "561.425", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55N5O4/c1-19(6-9-26(38)35-18-27(39)40)22-7-8-23-28-24(11-13-31(22,23)3)30(2)12-10-21(16-20(30)17-25(28)37)36-29(33)34-15-5-4-14-32/h19-25,28,37H,4-18,32H2,1-3H3,(H,35,38)(H,39,40)(H3,33,34,36)/t19-,20+,21?,22-,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357658", "EXTRACTSCAN": "570", "SCANS": "230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "230", "INCHIAUX": "HJFIIEDGADWQGF-XIGFRDEDSA-N", "FORMULA": "C31H55N5O4", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03di-3900060000-af14dad6826382d30525"}, "peaks": [[55.05513, 3654.921875], [56.59388, 2296.270508], [60.056339, 2740.872559], [62.492359, 23881.384766], [62.596451, 13180.991211], [67.054764, 5926.183105], [68.050079, 8273.178711], [69.070663, 3548.005859], [72.081497, 46884.539062], [76.039917, 20799.744141], [79.054626, 5780.175293], [79.138611, 2687.063477], [81.07045, 14423.623047], [83.086037, 6129.91748], [84.081497, 24361.351562], [85.065392, 5561.871094], [86.060562, 65571.210938], [86.096779, 8179.259766], [91.054626, 7646.694824], [92.553062, 21725.287109], [93.070236, 17116.171875], [94.851028, 3148.838623], [95.0606, 7580.310547], [95.08596, 17431.640625], [97.076447, 19534.136719], [100.076027, 4650.589844], [105.070129, 15899.972656], [107.085663, 32997.722656], [109.101303, 11710.052734], [112.087097, 11090.424805], [114.055496, 6845.744629], [114.102783, 184117.125], [117.069687, 3792.142578], [119.085663, 25890.240234], [121.10128, 22675.644531], [123.080338, 5802.245605], [126.1026, 8717.389648], [128.118301, 7236.580078], [130.086136, 13657.420898], [131.085266, 9505.179688], [132.055191, 6040.114258], [132.05806, 4053.773926], [132.065399, 191487.375], [132.075699, 4225.882812], [133.101028, 30803.191406], [135.116776, 18635.058594], [144.080688, 4063.581055], [144.112915, 71754.265625], [145.101044, 14693.182617], [147.069321, 3401.855225], [147.116623, 33594.292969], [149.095978, 4564.28418], [149.132172, 18058.148438], [151.11174, 4713.916016], [157.100601, 7945.12207], [157.546478, 3818.389648], [158.080978, 18267.574219], [159.117294, 19264.853516], [160.075195, 5251.834473], [161.132553, 27058.207031], [163.111542, 13470.432617], [163.148132, 12819.994141], [169.100967, 6512.385254], [171.11731, 7788.337891], [172.107361, 16768.939453], [173.132629, 9480.446289], [174.091599, 5240.363281], [175.111664, 7781.526367], [175.147736, 17636.974609], [177.127045, 23171.074219], [183.11731, 4958.340332], [185.13208, 6649.943359], [187.148163, 10470.296875], [189.1353, 37199.519531], [189.162552, 6066.01709], [191.142059, 7069.21875], [197.132156, 5684.333496], [199.148376, 9174.439453], [200.955978, 3450.05249], [201.1633, 13194.782227], [203.179855, 4097.880371], [211.147858, 11510.77832], [212.563477, 3882.828125], [213.163406, 8447.983398], [215.17984, 9229.774414], [229.158249, 7026.47998], [239.180054, 6019.909668], [241.193604, 4517.400879], [257.190308, 6392.85791], [265.192902, 4282.450684], [269.812592, 3539.489746], [277.403687, 4199.521484], [297.25531, 3900.042969], [307.993073, 4204.662109], [311.23819, 3264.490479], [321.25824, 10478.628906], [339.26767, 12209.722656], [414.301239, 8044.398438], [503.383087, 53300.046875], [543.390564, 23011.082031], [562.431885, 464449.65625], [563.368286, 235015.75], [563.459167, 5386.085938], [581.337036, 9965.206055]], "ms2_explained_intensity": 0.6326}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "608.401000", "EXACTMASS": "607.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N5O7/c1-17(4-7-25(38)34-16-26(39)40)20-5-6-21-27-22(9-12-31(20,21)3)30(2)11-8-19(14-18(30)15-24(27)37)35-23(28(41)42)10-13-43-36-29(32)33/h17-24,27,35,37H,4-16H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H4,32,33,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357659", "EXTRACTSCAN": "571", "SCANS": "231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "231", "INCHIAUX": "RRLZBQOJKNWEAY-CYXFSBIESA-N", "FORMULA": "C31H53N5O7", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-08i0-2900002000-fbdfbda6cd18f63a9d27"}, "peaks": [[52.146912, 6887.347168], [52.149071, 20923.060547], [53.039539, 8591.862305], [54.1502, 23561.505859], [55.01873, 8891.006836], [55.05505, 50559.5], [56.05032, 135904.15625], [57.2607, 9031.945312], [58.040779, 116763.9375], [58.065922, 13375.570312], [59.02467, 7647.262695], [59.04866, 5987.585938], [60.053421, 6708.260254], [60.056438, 115415.75], [63.512859, 5526.125488], [65.0392, 7551.113281], [65.595673, 8984.217773], [65.598923, 20248.847656], [67.054977, 132112.203125], [67.593964, 9737.53418], [67.596062, 59104.539062], [67.600121, 345983.46875], [67.711197, 9338.536133], [69.070534, 45596.359375], [69.932968, 5824.089844], [70.065659, 6540.193848], [72.045082, 1181339.25], [72.048363, 16978.1875], [74.02433, 49907.402344], [74.060738, 123146.070312], [75.043793, 7210.81543], [76.035561, 15336.345703], [76.039963, 367890.875], [76.051193, 1813783.75], [76.054657, 22395.628906], [76.055801, 16144.204102], [77.039574, 8474.875977], [79.054817, 157333.171875], [81.070457, 373677.25], [81.075417, 11863.5625], [83.049454, 15169.69043], [83.086082, 68784.46875], [84.044983, 18309.876953], [84.056122, 12569.067383], [85.065033, 35468.921875], [88.03978, 8738.871094], [91.054703, 165528.90625], [91.346046, 5662.740234], [92.548607, 16116.335938], [92.554947, 16253.492188], [93.064262, 10513.481445], [93.07032, 378139.15625], [93.076447, 6733.727051], [95.049667, 20615.052734], [95.085953, 502197.9375], [97.065018, 16721.044922], [97.101479, 20831.712891], [98.060501, 6710.964355], [99.08094, 7363.181641], [102.055283, 250028.703125], [103.054733, 6589.139648], [105.070137, 384871.3125], [105.077583, 6008.729492], [106.061287, 22126.460938], [107.085777, 602533.125], [108.08931, 6357.591309], [109.065269, 33625.660156], [109.101387, 238630.671875], [110.060333, 9762.422852], [111.080643, 25909.222656], [112.07579, 42625.539062], [112.087784, 6787.007812], [114.055, 7450.461914], [114.066353, 59049.207031], [116.073608, 6456.215332], [116.082024, 326387.8125], [116.090431, 6262.970703], [117.070534, 50848.789062], [118.03231, 27461.96875], [118.050003, 3840758.25], [118.067238, 21202.115234], [118.071999, 8919.024414], [119.05381, 6431.172852], [119.085617, 473495.71875], [119.094307, 14515.844727], [120.036713, 6572.466797], [120.06562, 155057.921875], [121.064957, 16318.882812], [121.101273, 510043.5], [123.080391, 51425.988281], [123.116928, 68771.203125], [125.096207, 30041.308594], [126.091347, 15197.731445], [129.069778, 28106.375], [130.049667, 12626.961914], [131.085236, 151679.0625], [131.092896, 146940.546875], [132.076752, 49020.453125], [133.064865, 13983.741211], [133.101013, 550629.25], [135.076172, 65672.257812], [135.105896, 14012.208008], [135.116669, 507086.375], [135.127411, 13866.443359], [137.095886, 51808.730469], [138.09137, 30080.191406], [139.112122, 7077.529785], [141.070007, 11902.598633], [142.061172, 11737.108398], [142.077332, 13282.099609], [143.085159, 87200.265625], [144.081802, 9439.648438], [144.093109, 16578.810547], [145.089157, 13599.49707], [145.100952, 328624.3125], [145.118164, 8577.913086], [146.105042, 6724.193848], [147.080215, 18415.029297], [147.116638, 535039.8125], [149.096115, 72427.125], [149.132324, 395217.46875], [151.111771, 41246.640625], [152.096939, 14520.282227], [152.107147, 13512.137695], [155.085281, 35654.039062], [156.065292, 60143.945312], [156.092331, 10730.611328], [157.10112, 119777.773438], [158.071167, 5187.94043], [158.080978, 258609.9375], [158.094025, 11273.439453], [158.108414, 8984.875], [159.074707, 17002.242188], [159.087631, 245497.25], [159.116592, 384418.65625], [160.012543, 15282.851562], [160.027847, 11875.485352], [160.043823, 70045.773438], [160.050049, 46932.644531], [160.071457, 10015054.0], [160.093399, 61809.871094], [160.099213, 60620.03125], [160.107147, 25818.949219], [160.123077, 20233.060547], [160.137131, 10882.130859], [160.335556, 6733.714844], [161.053925, 7214.808594], [161.076096, 40730.117188], [161.096161, 40231.078125], [161.118561, 15252.723633], [161.132187, 406825.0625], [163.111435, 261584.46875], [163.147736, 203658.828125], [165.127304, 34003.148438], [166.122452, 13641.40918], [169.101028, 72402.632812], [171.116257, 125562.539062], [172.096497, 27238.976562], [173.094589, 13736.649414], [173.132217, 190676.015625], [174.090622, 8011.336426], [175.099243, 4496.689941], [175.111679, 160818.328125], [175.147827, 351283.8125], [177.065964, 28735.003906], [177.073593, 18833.335938], [177.097977, 4226333.0], [177.12619, 600574.75], [177.163071, 22851.605469], [178.101883, 15489.702148], [181.100647, 12024.326172], [183.116776, 69156.328125], [184.096863, 19503.015625], [185.132278, 145576.0], [186.112732, 17229.644531], [186.139496, 7792.064941], [187.11203, 22029.322266], [187.147842, 142114.640625], [189.127182, 160097.0], [189.163544, 100894.523438], [191.14296, 106747.703125], [195.115631, 10437.962891], [196.124084, 9013.705078], [197.132324, 53121.421875], [198.11174, 11612.847656], [199.147964, 117467.257812], [201.126129, 11879.199219], [201.148041, 4007.453857], [201.163437, 302210.65625], [203.143524, 50238.03125], [203.178421, 29861.867188], [204.137207, 10053.681641], [205.158905, 15311.027344], [206.153534, 8545.436523], [209.13176, 20841.869141], [210.111771, 10637.511719], [211.147964, 128715.445312], [212.127594, 17387.871094], [213.163712, 97472.625], [215.142471, 24368.357422], [215.178955, 164170.75], [217.158371, 52304.574219], [217.194412, 17832.042969], [223.14978, 9434.018555], [224.128464, 16997.712891], [225.163528, 60242.117188], [226.144104, 12391.235352], [227.142624, 6731.171875], [227.178391, 58001.585938], [229.158737, 74177.195312], [229.19397, 36138.0625], [231.173645, 47009.042969], [234.147263, 8392.071289], [237.162506, 14591.109375], [238.143448, 55596.699219], [239.179001, 82905.148438], [240.159714, 9485.914062], [241.194595, 37082.945312], [243.173828, 33294.175781], [243.21051, 30626.910156], [245.189148, 22458.691406], [250.143799, 18144.261719], [251.177948, 17912.417969], [252.159409, 56333.503906], [253.195023, 11032.375977], [255.211441, 14709.759766], [257.190063, 50914.347656], [264.158997, 15380.822266], [265.194061, 23915.191406], [266.174469, 20331.820312], [271.206207, 10335.900391], [279.210419, 18985.291016], [283.20224, 8708.977539], [292.188293, 11596.563477], [293.225739, 9736.857422], [295.240692, 10001.966797], [297.256287, 23449.130859], [304.189911, 11812.337891], [306.207306, 8340.420898], [311.236633, 8093.21582], [321.25708, 104868.25], [332.220001, 10759.858398], [337.251984, 8603.591797], [339.267548, 112925.492188], [394.309509, 10601.938477], [396.2883, 10282.279297], [414.300354, 62431.996094], [440.316559, 8589.943359], [469.341492, 441003.375], [487.352264, 425635.59375], [487.405914, 5412.183105], [488.356842, 11970.125], [497.336365, 8812.567383], [515.347107, 136316.75], [531.341614, 25054.830078], [533.357971, 62242.53125], [546.399658, 10480.820312], [551.371277, 11365.634766], [564.413025, 13803.576172], [590.390564, 407378.84375], [590.469055, 4516.780273], [590.488037, 12819.277344], [591.390259, 11936.540039], [608.400635, 6580479.5], [608.483582, 97756.140625], [608.602539, 54421.65625], [608.65863, 19969.169922], [609.404358, 194474.09375]], "ms2_explained_intensity": 0.8243}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "608.398000", "EXACTMASS": "607.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N5O7/c1-17(4-7-25(38)34-16-26(39)40)20-5-6-21-27-22(9-12-31(20,21)3)30(2)11-8-19(14-18(30)15-24(27)37)35-23(28(41)42)10-13-43-36-29(32)33/h17-24,27,35,37H,4-16H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H4,32,33,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357660", "EXTRACTSCAN": "572", "SCANS": "232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "232", "INCHIAUX": "RRLZBQOJKNWEAY-CYXFSBIESA-N", "FORMULA": "C31H53N5O7", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-08fr-2900012000-c7372ab0241117045c4a"}, "peaks": [[52.783009, 6332.985352], [56.05022, 19935.373047], [58.0406, 10892.520508], [60.376492, 23582.96875], [62.538101, 7663.908691], [64.276222, 7103.481934], [67.600037, 43690.175781], [72.045113, 131475.90625], [74.060417, 18075.21875], [76.039841, 25474.986328], [76.051178, 171111.671875], [79.054703, 12418.012695], [81.070343, 28714.550781], [83.060898, 10202.053711], [83.086113, 7680.755859], [85.324051, 8269.617188], [86.288933, 7516.782227], [86.372528, 7370.086914], [89.060272, 52312.859375], [92.549667, 42030.386719], [92.556053, 14338.969727], [93.070267, 35226.054688], [95.060883, 75941.960938], [95.085953, 48050.449219], [102.055099, 24844.910156], [105.07, 36529.164062], [107.085876, 47588.394531], [109.064873, 8273.322266], [109.101151, 20382.960938], [112.08709, 151737.296875], [114.065826, 10444.136719], [115.46962, 7320.375488], [116.081802, 32080.955078], [118.050003, 328639.71875], [119.08532, 39002.21875], [120.065712, 12462.580078], [121.10144, 44060.652344], [121.934998, 7546.192871], [123.11702, 8039.968262], [131.070389, 10745.226562], [131.09343, 16908.074219], [133.085693, 37820.433594], [133.101212, 56150.972656], [135.11673, 33641.15625], [143.084351, 11652.601562], [145.101151, 37229.648438], [147.116776, 59869.167969], [149.132187, 23808.828125], [157.100494, 16677.289062], [158.081039, 22390.923828], [159.087311, 22820.416016], [159.116913, 36644.910156], [160.061508, 17260.572266], [160.071426, 938209.75], [161.132431, 42818.425781], [163.111511, 31830.134766], [171.115799, 14590.81543], [173.133133, 17483.326172], [175.111557, 19809.048828], [175.148285, 20320.800781], [177.097992, 348536.96875], [177.109207, 15808.991211], [177.12764, 33305.578125], [178.515472, 7952.559082], [183.118134, 9148.013672], [185.131577, 15208.082031], [187.148682, 18807.416016], [189.127411, 27635.554688], [189.162827, 11623.730469], [199.148972, 12733.871094], [201.16333, 25582.662109], [202.157684, 8044.325195], [211.147202, 16211.045898], [215.179413, 18616.169922], [239.180359, 12422.297852], [321.256989, 14401.81543], [339.268341, 16545.517578], [408.848724, 10301.386719], [487.352722, 137716.0], [525.37384, 11145.160156], [533.361206, 16370.861328], [543.389587, 434490.4375], [608.400696, 873206.4375], [609.403503, 23196.998047]], "ms2_explained_intensity": 0.7578}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "608.401000", "EXACTMASS": "607.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N5O7/c1-17(4-7-25(38)34-16-26(39)40)20-5-6-21-27-22(9-12-31(20,21)3)30(2)11-8-19(14-18(30)15-24(27)37)35-29(33)36-43-13-10-23(32)28(41)42/h17-24,27,37H,4-16,32H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H3,33,35,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357661", "EXTRACTSCAN": "573", "SCANS": "233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "233", "INCHIAUX": "GSIANQWUDZLHCE-CYXFSBIESA-N", "FORMULA": "C31H53N5O7", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-08i0-2900002000-fbdfbda6cd18f63a9d27"}, "peaks": [[52.146912, 6887.347168], [52.149071, 20923.060547], [53.039539, 8591.862305], [54.1502, 23561.505859], [55.01873, 8891.006836], [55.05505, 50559.5], [56.05032, 135904.15625], [57.2607, 9031.945312], [58.040779, 116763.9375], [58.065922, 13375.570312], [59.02467, 7647.262695], [59.04866, 5987.585938], [60.053421, 6708.260254], [60.056438, 115415.75], [63.512859, 5526.125488], [65.0392, 7551.113281], [65.595673, 8984.217773], [65.598923, 20248.847656], [67.054977, 132112.203125], [67.593964, 9737.53418], [67.596062, 59104.539062], [67.600121, 345983.46875], [67.711197, 9338.536133], [69.070534, 45596.359375], [69.932968, 5824.089844], [70.065659, 6540.193848], [72.045082, 1181339.25], [72.048363, 16978.1875], [74.02433, 49907.402344], [74.060738, 123146.070312], [75.043793, 7210.81543], [76.035561, 15336.345703], [76.039963, 367890.875], [76.051193, 1813783.75], [76.054657, 22395.628906], [76.055801, 16144.204102], [77.039574, 8474.875977], [79.054817, 157333.171875], [81.070457, 373677.25], [81.075417, 11863.5625], [83.049454, 15169.69043], [83.086082, 68784.46875], [84.044983, 18309.876953], [84.056122, 12569.067383], [85.065033, 35468.921875], [88.03978, 8738.871094], [91.054703, 165528.90625], [91.346046, 5662.740234], [92.548607, 16116.335938], [92.554947, 16253.492188], [93.064262, 10513.481445], [93.07032, 378139.15625], [93.076447, 6733.727051], [95.049667, 20615.052734], [95.085953, 502197.9375], [97.065018, 16721.044922], [97.101479, 20831.712891], [98.060501, 6710.964355], [99.08094, 7363.181641], [102.055283, 250028.703125], [103.054733, 6589.139648], [105.070137, 384871.3125], [105.077583, 6008.729492], [106.061287, 22126.460938], [107.085777, 602533.125], [108.08931, 6357.591309], [109.065269, 33625.660156], [109.101387, 238630.671875], [110.060333, 9762.422852], [111.080643, 25909.222656], [112.07579, 42625.539062], [112.087784, 6787.007812], [114.055, 7450.461914], [114.066353, 59049.207031], [116.073608, 6456.215332], [116.082024, 326387.8125], [116.090431, 6262.970703], [117.070534, 50848.789062], [118.03231, 27461.96875], [118.050003, 3840758.25], [118.067238, 21202.115234], [118.071999, 8919.024414], [119.05381, 6431.172852], [119.085617, 473495.71875], [119.094307, 14515.844727], [120.036713, 6572.466797], [120.06562, 155057.921875], [121.064957, 16318.882812], [121.101273, 510043.5], [123.080391, 51425.988281], [123.116928, 68771.203125], [125.096207, 30041.308594], [126.091347, 15197.731445], [129.069778, 28106.375], [130.049667, 12626.961914], [131.085236, 151679.0625], [131.092896, 146940.546875], [132.076752, 49020.453125], [133.064865, 13983.741211], [133.101013, 550629.25], [135.076172, 65672.257812], [135.105896, 14012.208008], [135.116669, 507086.375], [135.127411, 13866.443359], [137.095886, 51808.730469], [138.09137, 30080.191406], [139.112122, 7077.529785], [141.070007, 11902.598633], [142.061172, 11737.108398], [142.077332, 13282.099609], [143.085159, 87200.265625], [144.081802, 9439.648438], [144.093109, 16578.810547], [145.089157, 13599.49707], [145.100952, 328624.3125], [145.118164, 8577.913086], [146.105042, 6724.193848], [147.080215, 18415.029297], [147.116638, 535039.8125], [149.096115, 72427.125], [149.132324, 395217.46875], [151.111771, 41246.640625], [152.096939, 14520.282227], [152.107147, 13512.137695], [155.085281, 35654.039062], [156.065292, 60143.945312], [156.092331, 10730.611328], [157.10112, 119777.773438], [158.071167, 5187.94043], [158.080978, 258609.9375], [158.094025, 11273.439453], [158.108414, 8984.875], [159.074707, 17002.242188], [159.087631, 245497.25], [159.116592, 384418.65625], [160.012543, 15282.851562], [160.027847, 11875.485352], [160.043823, 70045.773438], [160.050049, 46932.644531], [160.071457, 10015054.0], [160.093399, 61809.871094], [160.099213, 60620.03125], [160.107147, 25818.949219], [160.123077, 20233.060547], [160.137131, 10882.130859], [160.335556, 6733.714844], [161.053925, 7214.808594], [161.076096, 40730.117188], [161.096161, 40231.078125], [161.118561, 15252.723633], [161.132187, 406825.0625], [163.111435, 261584.46875], [163.147736, 203658.828125], [165.127304, 34003.148438], [166.122452, 13641.40918], [169.101028, 72402.632812], [171.116257, 125562.539062], [172.096497, 27238.976562], [173.094589, 13736.649414], [173.132217, 190676.015625], [174.090622, 8011.336426], [175.099243, 4496.689941], [175.111679, 160818.328125], [175.147827, 351283.8125], [177.065964, 28735.003906], [177.073593, 18833.335938], [177.097977, 4226333.0], [177.12619, 600574.75], [177.163071, 22851.605469], [178.101883, 15489.702148], [181.100647, 12024.326172], [183.116776, 69156.328125], [184.096863, 19503.015625], [185.132278, 145576.0], [186.112732, 17229.644531], [186.139496, 7792.064941], [187.11203, 22029.322266], [187.147842, 142114.640625], [189.127182, 160097.0], [189.163544, 100894.523438], [191.14296, 106747.703125], [195.115631, 10437.962891], [196.124084, 9013.705078], [197.132324, 53121.421875], [198.11174, 11612.847656], [199.147964, 117467.257812], [201.126129, 11879.199219], [201.148041, 4007.453857], [201.163437, 302210.65625], [203.143524, 50238.03125], [203.178421, 29861.867188], [204.137207, 10053.681641], [205.158905, 15311.027344], [206.153534, 8545.436523], [209.13176, 20841.869141], [210.111771, 10637.511719], [211.147964, 128715.445312], [212.127594, 17387.871094], [213.163712, 97472.625], [215.142471, 24368.357422], [215.178955, 164170.75], [217.158371, 52304.574219], [217.194412, 17832.042969], [223.14978, 9434.018555], [224.128464, 16997.712891], [225.163528, 60242.117188], [226.144104, 12391.235352], [227.142624, 6731.171875], [227.178391, 58001.585938], [229.158737, 74177.195312], [229.19397, 36138.0625], [231.173645, 47009.042969], [234.147263, 8392.071289], [237.162506, 14591.109375], [238.143448, 55596.699219], [239.179001, 82905.148438], [240.159714, 9485.914062], [241.194595, 37082.945312], [243.173828, 33294.175781], [243.21051, 30626.910156], [245.189148, 22458.691406], [250.143799, 18144.261719], [251.177948, 17912.417969], [252.159409, 56333.503906], [253.195023, 11032.375977], [255.211441, 14709.759766], [257.190063, 50914.347656], [264.158997, 15380.822266], [265.194061, 23915.191406], [266.174469, 20331.820312], [271.206207, 10335.900391], [279.210419, 18985.291016], [283.20224, 8708.977539], [292.188293, 11596.563477], [293.225739, 9736.857422], [295.240692, 10001.966797], [297.256287, 23449.130859], [304.189911, 11812.337891], [306.207306, 8340.420898], [311.236633, 8093.21582], [321.25708, 104868.25], [332.220001, 10759.858398], [337.251984, 8603.591797], [339.267548, 112925.492188], [394.309509, 10601.938477], [396.2883, 10282.279297], [414.300354, 62431.996094], [440.316559, 8589.943359], [469.341492, 441003.375], [487.352264, 425635.59375], [487.405914, 5412.183105], [488.356842, 11970.125], [497.336365, 8812.567383], [515.347107, 136316.75], [531.341614, 25054.830078], [533.357971, 62242.53125], [546.399658, 10480.820312], [551.371277, 11365.634766], [564.413025, 13803.576172], [590.390564, 407378.84375], [590.469055, 4516.780273], [590.488037, 12819.277344], [591.390259, 11936.540039], [608.400635, 6580479.5], [608.483582, 97756.140625], [608.602539, 54421.65625], [608.65863, 19969.169922], [609.404358, 194474.09375]], "ms2_explained_intensity": 0.8243}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "608.398000", "EXACTMASS": "607.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N5O7/c1-17(4-7-25(38)34-16-26(39)40)20-5-6-21-27-22(9-12-31(20,21)3)30(2)11-8-19(14-18(30)15-24(27)37)35-29(33)36-43-13-10-23(32)28(41)42/h17-24,27,37H,4-16,32H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H3,33,35,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357662", "EXTRACTSCAN": "574", "SCANS": "234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "234", "INCHIAUX": "GSIANQWUDZLHCE-CYXFSBIESA-N", "FORMULA": "C31H53N5O7", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-08fr-2900012000-c7372ab0241117045c4a"}, "peaks": [[52.783009, 6332.985352], [56.05022, 19935.373047], [58.0406, 10892.520508], [60.376492, 23582.96875], [62.538101, 7663.908691], [64.276222, 7103.481934], [67.600037, 43690.175781], [72.045113, 131475.90625], [74.060417, 18075.21875], [76.039841, 25474.986328], [76.051178, 171111.671875], [79.054703, 12418.012695], [81.070343, 28714.550781], [83.060898, 10202.053711], [83.086113, 7680.755859], [85.324051, 8269.617188], [86.288933, 7516.782227], [86.372528, 7370.086914], [89.060272, 52312.859375], [92.549667, 42030.386719], [92.556053, 14338.969727], [93.070267, 35226.054688], [95.060883, 75941.960938], [95.085953, 48050.449219], [102.055099, 24844.910156], [105.07, 36529.164062], [107.085876, 47588.394531], [109.064873, 8273.322266], [109.101151, 20382.960938], [112.08709, 151737.296875], [114.065826, 10444.136719], [115.46962, 7320.375488], [116.081802, 32080.955078], [118.050003, 328639.71875], [119.08532, 39002.21875], [120.065712, 12462.580078], [121.10144, 44060.652344], [121.934998, 7546.192871], [123.11702, 8039.968262], [131.070389, 10745.226562], [131.09343, 16908.074219], [133.085693, 37820.433594], [133.101212, 56150.972656], [135.11673, 33641.15625], [143.084351, 11652.601562], [145.101151, 37229.648438], [147.116776, 59869.167969], [149.132187, 23808.828125], [157.100494, 16677.289062], [158.081039, 22390.923828], [159.087311, 22820.416016], [159.116913, 36644.910156], [160.061508, 17260.572266], [160.071426, 938209.75], [161.132431, 42818.425781], [163.111511, 31830.134766], [171.115799, 14590.81543], [173.133133, 17483.326172], [175.111557, 19809.048828], [175.148285, 20320.800781], [177.097992, 348536.96875], [177.109207, 15808.991211], [177.12764, 33305.578125], [178.515472, 7952.559082], [183.118134, 9148.013672], [185.131577, 15208.082031], [187.148682, 18807.416016], [189.127411, 27635.554688], [189.162827, 11623.730469], [199.148972, 12733.871094], [201.16333, 25582.662109], [202.157684, 8044.325195], [211.147202, 16211.045898], [215.179413, 18616.169922], [239.180359, 12422.297852], [321.256989, 14401.81543], [339.268341, 16545.517578], [408.848724, 10301.386719], [487.352722, 137716.0], [525.37384, 11145.160156], [533.361206, 16370.861328], [543.389587, 434490.4375], [608.400696, 873206.4375], [609.403503, 23196.998047]], "ms2_explained_intensity": 0.7578}, {"metadata": {"COMPOUND_NAME": "Dopamine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.390000", "EXACTMASS": "584.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O6/c1-20(4-9-30(40)36-19-31(41)42)24-6-7-25-32-26(11-14-34(24,25)3)33(2)13-10-23(17-22(33)18-29(32)39)35-15-12-21-5-8-27(37)28(38)16-21/h5,8,16,20,22-26,29,32,35,37-39H,4,6-7,9-15,17-19H2,1-3H3,(H,36,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,29-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357663", "EXTRACTSCAN": "575", "SCANS": "235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "235", "INCHIAUX": "REQKPFRNQGOEQH-SOOLQCFHSA-N", "FORMULA": "C34H52N2O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-1900040000-65ff7dbde61c0d899845"}, "peaks": [[55.05479, 5925.197754], [55.89019, 3391.592041], [57.900391, 2804.121094], [59.21138, 2849.313232], [59.794971, 3028.396729], [62.777401, 3960.477051], [63.041672, 4373.089355], [65.039429, 6103.71582], [65.043083, 40684.011719], [67.054802, 9219.386719], [70.475563, 3643.312988], [76.039948, 31873.273438], [79.054649, 11492.936523], [81.070503, 28517.472656], [82.059433, 3323.733154], [85.065048, 4814.794922], [91.054604, 34094.78125], [92.550911, 26294.755859], [93.070236, 30786.988281], [95.085907, 41092.128906], [95.371178, 3360.79834], [97.065224, 3572.365967], [104.070961, 4517.775879], [105.070168, 40051.765625], [106.06469, 3973.887207], [107.085831, 45189.335938], [109.065277, 4405.535156], [109.101486, 17118.623047], [117.069962, 5590.507812], [119.049103, 25598.900391], [119.085793, 41907.832031], [121.06514, 3467.406494], [121.101402, 42048.292969], [123.080978, 4882.237305], [123.116623, 5919.979004], [130.064941, 12365.835938], [131.08522, 13964.068359], [133.101044, 57417.699219], [135.043655, 4850.927734], [135.116623, 42315.40625], [136.047318, 5814.244141], [136.075607, 7524.663086], [137.05954, 508293.46875], [143.084747, 6431.020508], [145.100967, 29778.947266], [147.116516, 42100.695312], [149.095795, 6558.180176], [149.132202, 39972.585938], [151.111694, 4629.999023], [152.07045, 10746.669922], [153.07341, 5392.686035], [154.073502, 5780.07373], [154.086105, 157041.953125], [157.100845, 10811.373047], [158.080963, 30699.789062], [158.095123, 7499.647949], [159.116501, 34015.65625], [161.132019, 38745.222656], [163.111511, 27250.625], [163.148254, 22459.626953], [169.100586, 6583.327637], [171.116714, 8371.794922], [173.131973, 22167.880859], [174.0905, 7533.314453], [175.111633, 10559.827148], [175.147461, 41435.660156], [177.127075, 67197.890625], [183.116776, 7715.868652], [185.132263, 13964.171875], [187.148041, 16640.265625], [189.127289, 14982.526367], [189.163422, 13018.072266], [191.1427, 12390.256836], [197.132065, 6034.280273], [199.148514, 12604.249023], [201.163315, 27327.001953], [202.086243, 4849.810059], [211.147568, 13290.608398], [213.163101, 11197.786133], [215.179321, 15093.155273], [217.157608, 5983.536621], [225.163757, 7448.084473], [227.179428, 5497.36084], [229.159012, 8672.095703], [230.205002, 3863.953369], [232.831558, 3765.156982], [238.144135, 6419.144531], [239.179916, 10638.694336], [240.159882, 4901.24707], [241.195328, 4459.6875], [243.209702, 4209.334961], [252.158447, 5872.179199], [257.189789, 9613.126953], [297.257874, 4207.149902], [321.257599, 13711.793945], [334.120117, 5156.018555], [339.267792, 19992.525391], [414.299805, 12193.830078], [431.326141, 6186.115723], [442.333923, 3886.439209], [449.337585, 5308.418457], [537.520508, 4169.875977], [567.377991, 93355.320312], [585.389038, 752239.625], [586.393982, 12229.979492]], "ms2_explained_intensity": 0.707}, {"metadata": {"COMPOUND_NAME": "Dopamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.389000", "EXACTMASS": "584.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O6/c1-20(4-9-30(40)36-19-31(41)42)24-6-7-25-32-26(11-14-34(24,25)3)33(2)13-10-23(17-22(33)18-29(32)39)35-15-12-21-5-8-27(37)28(38)16-21/h5,8,16,20,22-26,29,32,35,37-39H,4,6-7,9-15,17-19H2,1-3H3,(H,36,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,29-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357664", "EXTRACTSCAN": "576", "SCANS": "236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "236", "FORMULA": "C34H52N2O6", "INCHIAUX": "REQKPFRNQGOEQH-SOOLQCFHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-1900030000-6109e4c55fa8fd205802"}, "peaks": [[55.873192, 5332.434082], [65.043137, 32465.058594], [67.054764, 6390.055176], [69.070473, 6629.362305], [70.365311, 5112.482422], [71.396233, 5882.666992], [75.585312, 4861.418457], [76.03997, 42894.574219], [79.054604, 14875.55957], [81.07058, 36847.582031], [85.065491, 10422.625], [91.054863, 35128.203125], [92.551773, 37298.476562], [93.070236, 33741.023438], [95.085938, 43067.386719], [105.070183, 69658.046875], [107.085922, 51571.378906], [109.06514, 6486.708496], [109.101532, 21646.099609], [112.087212, 6402.674805], [117.069641, 6814.990723], [119.049156, 22213.404297], [119.085678, 36972.65625], [121.064636, 29788.802734], [121.101288, 52254.066406], [122.096367, 10926.875977], [123.117302, 7336.198242], [126.031342, 9913.476562], [130.065033, 6694.708496], [131.08548, 20957.789062], [133.10112, 48674.09375], [135.043869, 10612.175781], [135.116669, 52235.839844], [137.051224, 6223.810547], [137.05957, 472163.1875], [143.085571, 6407.94043], [145.100845, 33922.320312], [147.11644, 55534.8125], [148.07637, 8147.817871], [149.132492, 45962.535156], [151.111877, 8255.128906], [152.070129, 6374.117188], [154.073532, 8449.388672], [154.086044, 200949.4375], [157.101089, 13802.870117], [158.081253, 42398.191406], [159.116257, 46775.160156], [161.095718, 7453.139648], [161.13237, 50663.636719], [163.111221, 28698.359375], [163.147827, 11474.455078], [171.116516, 13346.874023], [173.132309, 22047.980469], [175.111298, 13334.287109], [175.147949, 52351.53125], [177.127045, 57389.652344], [177.141052, 7392.233398], [183.117065, 11884.560547], [185.132782, 23181.990234], [187.148392, 12312.106445], [189.127838, 16102.458008], [189.163239, 7689.14209], [191.143799, 13024.426758], [194.081253, 12078.521484], [197.132416, 13394.050781], [199.148239, 11648.956055], [201.163712, 40012.929688], [203.144348, 7803.84082], [211.107208, 10340.222656], [211.148132, 13778.826172], [213.163589, 13206.551758], [215.179291, 20504.039062], [225.163559, 9329.113281], [229.158783, 9901.376953], [231.173721, 9162.688477], [238.144012, 9185.900391], [239.179672, 9905.964844], [241.195221, 6486.520996], [243.209656, 8635.640625], [252.159683, 15235.975586], [257.190521, 10055.918945], [289.264191, 6102.356445], [311.273254, 6960.95459], [321.257233, 28524.214844], [339.265808, 28017.447266], [414.301727, 35085.390625], [510.966614, 5911.006836], [525.381409, 7606.128906], [541.324158, 6637.757812], [549.371033, 25078.105469], [567.377869, 41961.867188], [585.38916, 595047.0], [586.395752, 12461.510742]], "ms2_explained_intensity": 0.7703}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.374000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357665", "EXTRACTSCAN": "577", "SCANS": "237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "237", "FORMULA": "C30H50N2O6", "INCHIAUX": "ZKRHPAJKFZVMHG-VERDRGGRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-3910080000-77a995844d505a8c54ee"}, "peaks": [[53.46236, 25925.115234], [55.055012, 89855.398438], [59.482498, 84730.421875], [59.485859, 618542.1875], [67.054901, 103275.453125], [69.034111, 175139.875], [69.070503, 35321.832031], [76.040047, 395494.1875], [79.054764, 151456.421875], [81.070419, 353915.78125], [81.37011, 33062.417969], [83.086052, 98259.351562], [84.398232, 35628.386719], [85.065483, 61177.914062], [86.060532, 634989.8125], [87.044548, 1125070.125], [91.054604, 100877.007812], [92.551773, 238085.875], [93.070343, 401456.03125], [95.085876, 502331.53125], [97.065041, 41310.980469], [98.060257, 45981.441406], [104.070877, 1951806.75], [105.070007, 365004.46875], [107.085777, 586160.4375], [109.101349, 333629.75], [117.070259, 70082.796875], [119.085587, 544646.375], [121.064583, 49201.914062], [121.101219, 506709.5], [123.080482, 54011.554688], [123.116737, 73391.929688], [131.085251, 240728.421875], [133.101059, 589383.5], [133.840393, 42104.261719], [135.116745, 506914.53125], [143.085678, 101291.242188], [145.101349, 318775.71875], [147.116577, 772747.0625], [149.096191, 93610.132812], [149.132553, 372731.34375], [155.085083, 64150.570312], [156.065109, 89088.523438], [157.100952, 142692.671875], [158.080872, 392940.40625], [159.116608, 575039.0625], [159.128891, 45013.144531], [161.132324, 613211.25], [163.11142, 422522.1875], [163.147995, 191887.453125], [166.123932, 40950.339844], [169.100967, 110701.015625], [171.116852, 146894.078125], [173.131805, 212247.96875], [175.111649, 333523.09375], [175.147568, 334955.28125], [177.127182, 460143.8125], [177.163345, 52503.890625], [183.116837, 85500.046875], [185.13208, 240353.484375], [187.112, 46057.832031], [187.147552, 203678.546875], [189.126968, 236464.40625], [189.163147, 156039.125], [191.142807, 125937.734375], [197.132858, 58969.816406], [199.14798, 146771.34375], [201.163528, 386259.21875], [203.142105, 88857.367188], [203.17955, 46356.425781], [211.147934, 195633.890625], [213.163712, 105490.179688], [215.142929, 75662.992188], [215.178864, 229614.203125], [217.159195, 75861.148438], [225.163239, 67577.335938], [227.178574, 65919.992188], [229.158096, 172643.46875], [231.174576, 62400.992188], [238.143753, 88977.460938], [239.179504, 134513.96875], [241.195389, 50311.578125], [245.945801, 41213.855469], [252.161911, 61288.734375], [257.19043, 124228.664062], [264.16095, 74160.273438], [278.17688, 43808.636719], [279.209961, 43706.210938], [295.241516, 59539.472656], [297.258484, 74090.4375], [321.257141, 253028.46875], [332.222107, 49071.953125], [339.267334, 368815.34375], [361.97345, 39852.855469], [414.300507, 135785.6875], [517.364319, 263872.25], [535.373474, 11575346.0], [536.375427, 122367.625]], "ms2_explained_intensity": 0.6118}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.374000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357666", "EXTRACTSCAN": "578", "SCANS": "238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "238", "FORMULA": "C30H50N2O6", "INCHIAUX": "ZKRHPAJKFZVMHG-VERDRGGRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0lzi-1941320000-f72f59b0c761eb743754"}, "peaks": [[51.590321, 4544.618164], [51.982681, 3301.487305], [53.589191, 4378.297363], [53.59166, 12303.453125], [55.055019, 7198.57666], [55.5928, 15164.520508], [55.845699, 3403.41748], [59.49538, 7701.611328], [61.91489, 2660.419678], [64.250771, 2684.123779], [67.054932, 10931.700195], [69.070511, 5515.599121], [72.045212, 8550.68457], [74.096916, 15477.249023], [76.039948, 59846.363281], [79.054649, 12595.71582], [81.070503, 28187.667969], [83.085907, 4430.053711], [85.065163, 12171.791992], [91.054741, 12500.65625], [92.553619, 14830.65332], [93.070358, 48710.539062], [95.049744, 7039.233887], [95.085907, 45604.964844], [97.065323, 3500.135742], [97.101509, 5459.300781], [100.076241, 23816.4375], [100.427322, 3114.606689], [105.070198, 102258.132812], [107.078392, 4054.117432], [107.085678, 78438.84375], [109.06485, 6686.178223], [109.101486, 50415.972656], [112.075844, 11417.432617], [114.055023, 5563.388672], [114.091988, 3311.341797], [116.075394, 3307.139648], [117.069771, 10260.387695], [119.077713, 5896.216797], [119.08564, 75050.34375], [119.092567, 2073.366455], [121.064362, 3581.797607], [121.101273, 67810.679688], [122.096367, 15092.458984], [122.104073, 3334.929199], [123.080482, 14246.116211], [123.116493, 12043.96875], [125.096001, 10967.626953], [128.106567, 4377.205078], [129.069763, 3747.841553], [131.085419, 30686.308594], [133.101074, 99392.882812], [133.111084, 6106.193359], [135.080078, 9277.887695], [135.1073, 6553.858398], [135.116623, 69689.164062], [137.0961, 12855.574219], [141.069962, 4311.691895], [143.084915, 23057.773438], [144.080948, 4889.769043], [145.101044, 62952.253906], [147.080185, 7351.511719], [147.116669, 80683.0], [149.096603, 16106.908203], [149.132202, 45230.964844], [150.008835, 3154.226318], [151.111496, 14326.446289], [153.091217, 3194.531494], [155.085129, 13424.361328], [155.915405, 3648.32251], [156.06575, 9175.719727], [156.137924, 29624.212891], [157.100983, 41495.164062], [158.068665, 6920.175781], [158.080963, 67078.460938], [159.116592, 76484.796875], [161.095642, 13735.008789], [161.13208, 33477.0], [163.111496, 37551.292969], [163.147919, 14009.46875], [165.127335, 13256.368164], [166.123306, 4680.093262], [167.106094, 10071.836914], [169.101685, 22619.451172], [170.153671, 6998.600098], [171.116577, 41356.21875], [173.095123, 5015.770508], [173.132172, 51277.933594], [175.111664, 33837.152344], [175.14772, 34248.902344], [177.127014, 61416.777344], [179.106827, 10340.764648], [179.143219, 3849.664062], [181.100555, 7959.63623], [181.121765, 11106.288086], [183.11644, 20674.595703], [184.095123, 3993.106445], [185.13179, 37323.007812], [187.111221, 10752.18457], [187.148056, 33181.875], [189.127075, 32675.740234], [189.163284, 15543.041992], [191.142914, 23071.705078], [193.122192, 15385.045898], [195.116837, 5403.224609], [195.136414, 3916.867188], [196.124649, 4511.282227], [197.131897, 25860.005859], [198.111618, 3970.244629], [199.111938, 3454.420654], [199.14798, 43283.402344], [201.128418, 7585.877441], [201.163498, 25361.695312], [203.142609, 10211.588867], [203.179321, 6842.726562], [205.158768, 5670.589355], [207.119293, 4252.536133], [207.137787, 13863.375977], [209.132523, 22540.412109], [211.147629, 43949.375], [212.127808, 4713.554199], [213.126984, 5846.299316], [213.163269, 39304.644531], [215.143173, 13919.214844], [215.178741, 7144.026855], [217.158646, 34648.230469], [217.195587, 4316.360352], [219.136185, 4343.225586], [221.15329, 5291.118652], [223.148621, 10108.311523], [224.128601, 5118.095215], [224.201584, 5157.123047], [225.162811, 31007.632812], [226.142212, 4953.205566], [227.14238, 14933.869141], [227.178818, 14660.930664], [229.158386, 31988.341797], [229.195114, 6492.052246], [231.173904, 14556.867188], [233.152786, 9422.611328], [235.148651, 4756.783691], [235.168289, 22754.339844], [237.16272, 18097.517578], [238.143906, 15604.536133], [238.216064, 3727.872559], [239.179306, 15924.416016], [240.15741, 4973.40332], [241.157562, 7477.120605], [241.194931, 6950.451172], [243.17392, 26005.863281], [245.189758, 8257.689453], [247.168533, 17748.007812], [249.162704, 7027.407715], [249.18512, 9371.054688], [251.179092, 14012.232422], [252.159088, 13436.583984], [253.158188, 8257.77832], [253.194672, 11550.746094], [255.173935, 6734.364746], [255.210266, 6890.038574], [257.189087, 9736.47168], [259.207214, 5797.867188], [261.161896, 3732.49585], [261.18576, 14063.083984], [263.178467, 6242.984863], [264.158905, 23934.753906], [265.194977, 19117.130859], [266.175323, 6535.130859], [267.172882, 9862.930664], [267.208191, 3866.598389], [269.189514, 20797.927734], [271.205414, 16280.214844], [273.185944, 5200.995605], [277.21759, 29347.796875], [278.174164, 4905.311523], [279.173126, 3600.085693], [279.210205, 6243.470703], [281.188843, 8188.823242], [283.204681, 14945.767578], [283.235107, 3372.248291], [287.200439, 47213.496094], [291.207916, 4044.361572], [292.190125, 27259.173828], [297.221344, 5329.480469], [301.217316, 21103.759766], [304.190674, 10276.419922], [306.20578, 10263.581055], [315.232574, 7399.043457], [318.205811, 11926.496094], [320.218536, 5195.814941], [333.219971, 5973.256348], [344.221619, 3673.105225], [346.236755, 30980.056641], [347.272064, 6298.925293], [352.245697, 4041.452637], [358.237915, 9565.078125], [361.288177, 5342.182129], [365.284729, 10628.291992], [371.272736, 13793.65332], [379.299377, 9424.349609], [381.276428, 5620.228516], [383.2948, 5685.493652], [389.283508, 97718.9375], [407.251617, 3399.175781], [407.293457, 152638.046875], [407.347687, 6054.137207], [414.372894, 93476.765625], [418.30777, 3864.427979], [425.304199, 71404.914062], [436.319611, 11671.914062], [440.313019, 9832.351562], [454.331116, 27568.189453], [456.348907, 7023.330566], [464.315308, 89081.992188], [482.325745, 247810.921875], [500.336243, 279233.03125], [535.376282, 14896.796875], [535.46051, 143399.171875]], "ms2_explained_intensity": 0.9312}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.374000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357667", "EXTRACTSCAN": "579", "SCANS": "239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "239", "FORMULA": "C30H50N2O6", "INCHIAUX": "ZKRHPAJKFZVMHG-VERDRGGRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0w2j-1923110000-39b0dfe8ac9ada6ed008"}, "peaks": [[67.054932, 4504.501953], [74.096786, 3236.30249], [76.03965, 3540.540771], [76.132927, 2600.736572], [79.054733, 3818.43042], [81.070297, 12390.900391], [85.0653, 13839.123047], [87.055939, 5616.346191], [91.054604, 5818.568848], [92.551918, 20542.201172], [93.070358, 11464.188477], [95.085823, 13686.018555], [100.835938, 2931.456299], [104.070923, 187465.453125], [104.076721, 3093.725342], [105.070129, 24303.785156], [107.085953, 20468.242188], [109.101318, 10436.425781], [112.039482, 4445.146973], [112.075699, 16028.433594], [114.054916, 8889.803711], [114.091293, 12187.724609], [115.050346, 8574.832031], [117.069794, 5784.235352], [119.085747, 15086.728516], [121.101517, 21650.214844], [125.095757, 4427.224609], [129.069977, 3782.799316], [130.064957, 35318.726562], [131.085617, 14617.793945], [132.065186, 8521.06543], [133.101028, 18267.886719], [135.116745, 21218.367188], [143.084732, 5374.772949], [144.080612, 50312.441406], [145.100647, 17783.238281], [147.116638, 20324.167969], [149.132721, 14516.705078], [151.111542, 3520.192627], [152.322952, 3143.043213], [155.0858, 6646.427246], [157.101151, 16040.336914], [158.081757, 4540.994141], [158.096268, 12924.295898], [159.116272, 27146.332031], [161.091751, 61551.371094], [161.132156, 22132.673828], [163.111206, 4552.674805], [163.147888, 7536.485352], [169.100708, 3908.13208], [171.116165, 14504.400391], [173.132553, 9346.823242], [175.147171, 16431.482422], [177.126923, 12973.15332], [183.116714, 9718.375977], [185.131912, 18176.501953], [187.148361, 8895.548828], [189.164093, 5371.237793], [197.132278, 9896.225586], [199.148544, 15908.537109], [201.130783, 2681.228027], [201.163651, 21072.796875], [202.085617, 23527.103516], [203.143158, 3919.587402], [209.133881, 3282.63208], [211.148041, 16680.109375], [213.162827, 16222.235352], [215.179321, 8905.479492], [223.146576, 4089.571289], [225.163727, 7609.424805], [227.178329, 11229.878906], [229.160065, 4329.518555], [229.194458, 5491.371094], [239.17952, 18462.65625], [241.194351, 3974.023682], [243.173553, 4707.16748], [251.18045, 3824.5354], [253.195496, 4395.106934], [254.201752, 20968.292969], [255.209351, 6592.14502], [257.189423, 4069.513428], [265.195343, 5142.289551], [283.204742, 4001.43335], [295.241791, 14857.788086], [297.256775, 9913.639648], [311.272125, 5224.984375], [321.221619, 5591.318359], [321.257446, 67158.117188], [337.250885, 9236.162109], [339.267456, 79586.992188], [357.276001, 4165.416504], [368.294617, 29774.726562], [386.304962, 19318.404297], [396.28894, 114766.023438], [396.340332, 5462.179199], [404.314209, 10826.727539], [407.169861, 3420.938965], [412.283325, 4353.584961], [414.299316, 64386.488281], [464.314087, 3582.658936], [486.341919, 3821.235596], [499.353546, 8301.233398], [500.335175, 5336.029297], [517.362549, 12003.28125], [535.233093, 17655.570312], [535.383057, 74462.492188]], "ms2_explained_intensity": 0.9221}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.374000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357668", "EXTRACTSCAN": "580", "SCANS": "240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "240", "FORMULA": "C30H50N2O6", "INCHIAUX": "ZKRHPAJKFZVMHG-VERDRGGRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-2910060000-a087ea43eaba47ee894a"}, "peaks": [[50.85022, 10517.350586], [53.213749, 10376.389648], [54.788231, 11157.322266], [55.05505, 39922.597656], [57.484631, 66966.289062], [59.482601, 24869.494141], [59.485851, 254160.25], [67.054977, 74880.195312], [67.976646, 11865.287109], [69.034042, 49542.085938], [69.070557, 33111.253906], [69.52298, 11758.285156], [76.039993, 284166.46875], [79.05484, 89314.679688], [81.066017, 21751.427734], [81.070457, 228573.40625], [81.494858, 14047.265625], [83.049477, 17209.726562], [83.085991, 39596.003906], [85.06517, 56427.355469], [86.060539, 222666.34375], [87.044579, 452637.09375], [91.054573, 103536.125], [92.553673, 63898.210938], [93.070343, 257848.578125], [95.049538, 13531.511719], [95.080391, 21922.496094], [95.085983, 303946.59375], [97.065224, 20043.845703], [97.101433, 18204.546875], [102.055359, 29931.488281], [104.070923, 1211757.875], [104.081078, 18679.361328], [105.070137, 251603.1875], [107.085739, 352783.15625], [109.065102, 29806.066406], [109.10141, 113686.171875], [111.080994, 13132.114258], [112.075897, 33917.011719], [117.069962, 29309.541016], [119.085617, 292397.34375], [120.065689, 25102.066406], [121.101242, 329631.90625], [123.08036, 37066.339844], [123.11692, 40548.386719], [125.096283, 37879.164062], [129.070587, 30640.400391], [131.08551, 132828.171875], [133.101044, 337881.1875], [133.840607, 21126.046875], [135.080322, 22826.080078], [135.11673, 362948.09375], [137.095901, 43811.851562], [137.132004, 18115.785156], [138.091171, 30226.863281], [141.069733, 16120.922852], [143.085495, 87888.085938], [144.080933, 27762.974609], [145.101028, 212317.59375], [147.080231, 18348.945312], [147.105423, 30358.28125], [147.116623, 386705.625], [149.096024, 52305.5625], [149.132309, 282711.28125], [151.111404, 35908.3125], [155.085571, 39914.980469], [156.065903, 61578.96875], [156.092926, 18080.265625], [157.100739, 95370.296875], [158.081161, 239652.0], [158.109802, 16807.255859], [159.116547, 291041.34375], [161.096115, 46839.265625], [161.132172, 331731.9375], [163.111664, 218776.46875], [163.14798, 167647.890625], [163.16037, 21512.826172], [165.127518, 21759.921875], [169.101166, 72616.46875], [170.147369, 14342.499023], [171.116577, 105835.851562], [172.095795, 22892.542969], [173.132233, 154013.40625], [174.090881, 17771.953125], [175.111633, 170117.109375], [175.147934, 313696.21875], [177.113739, 11085.001953], [177.127075, 468384.34375], [177.162491, 15203.060547], [181.100662, 17977.783203], [183.116714, 76715.328125], [185.131989, 84929.5625], [186.112167, 20654.205078], [187.111969, 19922.886719], [187.147888, 127687.1875], [189.127213, 133520.03125], [189.163208, 63635.191406], [191.142288, 81813.96875], [195.116791, 16303.279297], [197.132721, 74971.15625], [199.147903, 109482.078125], [201.163528, 244303.703125], [203.142838, 58190.136719], [203.179794, 18058.761719], [205.158051, 21988.429688], [209.132187, 60324.601562], [211.147522, 107190.695312], [212.127213, 22861.664062], [213.163605, 77217.023438], [215.142899, 41529.007812], [215.179016, 133149.390625], [217.158325, 37298.53125], [217.194824, 19728.978516], [223.148163, 21131.017578], [224.128357, 15042.643555], [225.164032, 55095.71875], [227.142563, 19543.140625], [227.179413, 53072.949219], [229.158234, 64899.839844], [229.195892, 43649.53125], [229.656693, 13255.118164], [231.174057, 48442.75], [237.164581, 20272.257812], [238.143341, 80769.742188], [239.177429, 61268.3125], [240.158997, 16016.533203], [241.193817, 19317.638672], [243.173248, 38274.972656], [243.211151, 35093.308594], [250.144012, 37455.523438], [251.178619, 14466.945312], [252.158447, 61633.339844], [253.194046, 15655.592773], [257.189697, 59152.550781], [261.164948, 16139.435547], [264.158722, 31638.447266], [265.195435, 29153.363281], [266.175049, 17333.96875], [279.209778, 44141.832031], [297.255981, 24119.371094], [303.210144, 65571.054688], [321.22052, 156893.765625], [321.257935, 131405.75], [328.680847, 12775.952148], [339.230957, 81886.78125], [339.267914, 165544.5], [349.216522, 60029.945312], [367.22702, 60067.476562], [378.239655, 16364.803711], [385.236664, 31952.806641], [396.251221, 75983.773438], [414.257294, 37635.1875], [414.307434, 96505.171875], [424.248138, 51349.203125], [432.271515, 19402.335938], [442.258606, 147752.546875], [442.329163, 50529.898438], [453.269623, 16788.40625], [460.268219, 138163.15625], [471.285126, 21295.066406], [489.292053, 34625.660156], [499.281738, 48873.035156], [508.674133, 14032.442383], [517.290771, 104236.351562], [517.362305, 1266269.25], [535.373413, 4852123.0], [536.37854, 38239.300781]], "ms2_explained_intensity": 0.7279}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.377000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357669", "EXTRACTSCAN": "581", "SCANS": "241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "241", "FORMULA": "C30H50N2O6", "INCHIAUX": "ZKRHPAJKFZVMHG-VERDRGGRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000l-1900130000-31fbf42c9f52f6a84e25"}, "peaks": [[57.308041, 2421.539795], [57.488441, 3391.327393], [59.4897, 3667.05957], [60.98032, 2616.982422], [65.43824, 2228.253906], [67.05471, 4624.675781], [76.039581, 9716.166016], [78.221367, 3071.286133], [78.681198, 2611.65625], [79.054787, 3914.13623], [81.070534, 15546.586914], [81.074387, 3076.619873], [81.970657, 2314.850586], [83.085617, 5901.587891], [85.065102, 3155.625488], [86.060059, 3110.667725], [87.04422, 9664.736328], [91.054413, 4316.904785], [92.55114, 17409.841797], [93.069939, 11424.37207], [95.085854, 16652.490234], [104.0709, 25774.732422], [104.107239, 21575.675781], [104.521721, 2642.315674], [105.070236, 24879.238281], [107.086098, 18544.742188], [107.520683, 3155.465088], [109.101227, 6589.558105], [112.398651, 3503.399658], [117.069832, 5467.586426], [119.085518, 21568.705078], [121.101242, 17260.380859], [122.096024, 6453.868652], [123.11615, 2839.458252], [131.085678, 5611.371582], [133.101074, 26916.824219], [135.117096, 21288.082031], [137.095657, 3262.26001], [143.084442, 3311.080078], [144.080612, 118651.960938], [145.100464, 10614.892578], [147.116867, 21934.582031], [149.094498, 3528.915283], [149.132187, 16678.560547], [151.669327, 3252.511719], [157.100357, 9535.831055], [158.080734, 13619.262695], [159.11618, 15813.791992], [161.132431, 25680.070312], [163.110626, 11874.441406], [163.146988, 10138.87793], [169.10022, 3947.747803], [171.115768, 7604.555176], [173.131653, 11449.795898], [175.110107, 4506.067871], [175.147873, 16541.318359], [177.115585, 2521.099854], [177.127304, 25565.046875], [183.114929, 3291.625732], [185.131287, 5373.529785], [187.147583, 7838.118164], [189.127777, 7285.159668], [191.141739, 4686.718262], [196.119934, 3037.643066], [199.147522, 6646.413574], [201.164169, 16925.556641], [211.147064, 8202.30957], [213.162796, 6362.166992], [215.177734, 9758.445312], [238.144089, 3537.911133], [239.177521, 3913.047607], [252.156738, 4473.935059], [321.256287, 7816.461914], [339.266296, 10576.330078], [398.438873, 2922.235352], [404.314941, 38138.726562], [414.296967, 12163.617188], [436.197418, 4228.651367], [499.387115, 15166.432617], [517.391602, 46708.316406], [535.382324, 161925.515625], [537.236328, 4122.712891]], "ms2_explained_intensity": 0.7087}, {"metadata": {"COMPOUND_NAME": "Histamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.390000", "EXACTMASS": "542.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N4O4/c1-19(4-7-27(37)34-17-28(38)39)23-5-6-24-29-25(9-12-31(23,24)3)30(2)11-8-21(14-20(30)15-26(29)36)33-13-10-22-16-32-18-35-22/h16,18-21,23-26,29,33,36H,4-15,17H2,1-3H3,(H,32,35)(H,34,37)(H,38,39)/t19-,20+,21?,23-,24+,25+,26-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357670", "EXTRACTSCAN": "582", "SCANS": "242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "242", "FORMULA": "C31H50N4O4", "INCHIAUX": "WPNQBKSWYUGYDY-HKCYHUDOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-4700090000-e915eae636f7aaca4b27"}, "peaks": [[57.037411, 2208.047119], [57.33884, 1988.056641], [60.37656, 14109.943359], [69.126961, 2591.897705], [76.03994, 3441.567383], [83.061119, 6979.743652], [92.548401, 11040.09375], [92.554916, 10587.376953], [93.070358, 3183.515625], [95.060837, 58896.0625], [95.085663, 4662.301758], [98.060333, 5597.392578], [105.069946, 4796.717285], [107.085823, 7462.012695], [108.290581, 2758.15918], [109.101257, 4040.848389], [112.087143, 98012.554688], [112.094963, 5628.536133], [118.356361, 2605.287598], [119.085327, 5400.536133], [121.101463, 8603.330078], [124.547188, 3470.665283], [126.648323, 2849.895508], [131.085281, 3066.188965], [133.101608, 6589.411133], [134.306534, 2765.600586], [135.117218, 5173.168457], [139.575851, 2763.809082], [145.100876, 3714.637451], [147.116974, 4543.341309], [149.132721, 6211.42041], [159.117203, 5794.112793], [161.131851, 4354.119629], [163.111618, 3429.454102], [173.132431, 3521.250244], [175.148499, 4502.132324], [177.127304, 5939.810547], [181.148315, 2802.944824], [192.933563, 2767.885498], [241.193665, 2911.491455], [271.213959, 3712.517578], [525.380859, 20127.611328], [543.390564, 252157.265625]], "ms2_explained_intensity": 0.477}, {"metadata": {"COMPOUND_NAME": "Histamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.391000", "EXACTMASS": "542.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N4O4/c1-19(4-7-27(37)34-17-28(38)39)23-5-6-24-29-25(9-12-31(23,24)3)30(2)11-8-21(14-20(30)15-26(29)36)33-13-10-22-16-32-18-35-22/h16,18-21,23-26,29,33,36H,4-15,17H2,1-3H3,(H,32,35)(H,34,37)(H,38,39)/t19-,20+,21?,23-,24+,25+,26-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357671", "EXTRACTSCAN": "583", "SCANS": "243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "243", "FORMULA": "C31H50N4O4", "INCHIAUX": "WPNQBKSWYUGYDY-HKCYHUDOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-5600090000-940351deead9b6ede1a1"}, "peaks": [[51.781712, 119582.835938], [54.65873, 110527.273438], [55.055031, 211584.203125], [58.49073, 123919.929688], [60.373329, 486058.78125], [60.376579, 3598520.25], [67.054916, 407106.75], [68.050056, 526803.0625], [70.713799, 123163.023438], [76.039917, 968304.9375], [76.284943, 131119.96875], [79.054901, 379528.96875], [81.070503, 1038511.125], [83.060928, 3905895.5], [83.086014, 295315.15625], [91.054817, 302565.8125], [92.550697, 883399.5625], [93.070267, 1077122.5], [95.060806, 23606448.0], [95.085564, 922977.375], [105.070251, 914537.8125], [107.085716, 1613724.5], [109.101433, 720404.625], [112.087158, 28993100.0], [119.085587, 1342765.5], [121.10125, 1520400.875], [124.086983, 173941.578125], [131.08548, 595098.3125], [133.100937, 1741106.625], [135.116684, 942640.1875], [135.845245, 221385.96875], [143.084824, 222285.328125], [145.1008, 892967.4375], [147.11644, 1582401.875], [149.132721, 607351.375], [156.093292, 213060.421875], [157.101074, 420150.0625], [158.08107, 517169.9375], [159.116852, 1273041.25], [161.131958, 1235918.75], [163.111435, 600684.375], [163.148041, 496040.34375], [171.116806, 460664.78125], [173.132202, 566637.75], [174.373047, 161062.28125], [175.112, 429207.78125], [175.148666, 514448.8125], [177.127274, 1115108.125], [183.116943, 217977.328125], [185.132309, 654506.3125], [187.148315, 402162.03125], [189.127335, 399735.75], [189.164032, 327761.375], [191.142258, 180347.71875], [199.148224, 320139.03125], [201.163437, 557109.375], [211.148941, 358115.75], [212.595642, 150568.8125], [213.165131, 260186.09375], [213.422165, 179407.875], [215.179611, 311419.65625], [217.710114, 151754.703125], [227.179153, 207195.25], [229.159271, 216962.0], [239.181015, 283560.4375], [253.193161, 185257.28125], [321.258545, 161566.828125], [339.267609, 374729.875], [397.333038, 165521.46875], [461.337463, 173830.25], [525.378357, 1180593.125], [543.389709, 68529584.0], [543.560486, 390179.875], [544.391602, 179849.359375]], "ms2_explained_intensity": 0.5407}, {"metadata": {"COMPOUND_NAME": "Histamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.391000", "EXACTMASS": "542.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N4O4/c1-19(4-7-27(37)34-17-28(38)39)23-5-6-24-29-25(9-12-31(23,24)3)30(2)11-8-21(14-20(30)15-26(29)36)33-13-10-22-16-32-18-35-22/h16,18-21,23-26,29,33,36H,4-15,17H2,1-3H3,(H,32,35)(H,34,37)(H,38,39)/t19-,20+,21?,23-,24+,25+,26-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357672", "EXTRACTSCAN": "584", "SCANS": "244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "244", "FORMULA": "C31H50N4O4", "INCHIAUX": "WPNQBKSWYUGYDY-HKCYHUDOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-4700090000-c1918b76c63e94cc7927"}, "peaks": [[52.152031, 62219.226562], [55.055019, 198062.8125], [58.375271, 155012.765625], [60.37318, 304364.125], [60.37656, 2333564.5], [67.054787, 267350.65625], [68.05014, 149687.609375], [69.070587, 139588.296875], [71.957077, 70008.773438], [76.040047, 660093.3125], [79.054749, 283096.53125], [81.070518, 828486.3125], [83.060989, 1792343.5], [83.086197, 197830.859375], [91.054771, 345150.53125], [92.552223, 592508.5625], [93.070358, 874641.9375], [95.060806, 11833527.0], [95.085823, 971806.75], [105.070107, 765453.875], [107.085793, 1472633.625], [109.101318, 383647.5625], [112.087151, 20911796.0], [112.103157, 122243.757812], [115.155167, 73535.867188], [117.070091, 127729.75], [119.085648, 986341.125], [121.10125, 1138786.875], [123.080231, 123850.664062], [123.116623, 98200.742188], [131.0858, 429817.03125], [133.101105, 1144189.375], [135.080902, 91087.59375], [135.116638, 1137461.5], [135.845093, 190264.09375], [143.085571, 208283.015625], [145.101105, 758212.9375], [147.116669, 1250625.125], [149.09613, 83493.976562], [149.132309, 915417.5625], [156.065521, 131633.828125], [157.101364, 286031.78125], [158.080841, 524458.0], [159.116577, 1001968.1875], [161.132492, 889642.25], [163.111359, 540946.75], [163.147919, 372655.15625], [169.100723, 145286.328125], [171.116852, 183417.75], [173.133026, 431469.25], [175.111862, 323353.34375], [175.148041, 614971.1875], [177.127151, 1435286.375], [183.116257, 172400.921875], [185.132385, 356523.59375], [187.148056, 343540.8125], [189.127518, 307954.75], [189.163223, 149231.953125], [191.143326, 259576.328125], [197.132187, 168287.25], [199.14859, 252898.140625], [201.16301, 540045.0625], [203.14325, 157819.75], [211.148087, 281808.03125], [213.164719, 211897.84375], [215.179291, 288421.53125], [217.159363, 89017.289062], [225.162628, 166582.84375], [227.179672, 97745.171875], [229.157959, 210743.53125], [229.196304, 123931.585938], [237.167862, 82484.171875], [239.178696, 210153.21875], [248.965881, 87070.21875], [252.1586, 103805.085938], [279.21048, 93840.03125], [321.25766, 252247.578125], [339.266663, 252168.21875], [414.301453, 107156.757812], [443.327057, 478111.65625], [525.379761, 3011815.75], [525.439941, 57171.09375], [543.389832, 42934708.0], [543.558777, 238998.78125], [544.392273, 209992.609375], [545.350769, 89334.5625]], "ms2_explained_intensity": 0.5792}, {"metadata": {"COMPOUND_NAME": "Histamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.391000", "EXACTMASS": "542.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N4O4/c1-19(4-7-27(37)34-17-28(38)39)23-5-6-24-29-25(9-12-31(23,24)3)30(2)11-8-21(14-20(30)15-26(29)36)33-13-10-22-16-32-18-35-22/h16,18-21,23-26,29,33,36H,4-15,17H2,1-3H3,(H,32,35)(H,34,37)(H,38,39)/t19-,20+,21?,23-,24+,25+,26-,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:4660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357673", "EXTRACTSCAN": "585", "SCANS": "245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "245", "FORMULA": "C31H50N4O4", "INCHIAUX": "WPNQBKSWYUGYDY-HKCYHUDOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-4700090000-d1fcd561ac26f28a119a"}, "peaks": [[56.03088, 2797.341797], [58.042881, 2421.650879], [58.375351, 3910.13623], [60.37318, 3664.599854], [60.376549, 35424.71875], [64.903671, 3198.962402], [67.054832, 3368.867676], [76.039742, 10939.333984], [79.054649, 5794.824219], [81.070374, 9611.084961], [83.060921, 25485.177734], [83.085968, 3191.738037], [83.431221, 3227.762939], [89.946739, 2514.663818], [91.054749, 3377.638916], [92.548759, 8367.401367], [92.555161, 7771.539551], [93.070236, 11922.396484], [93.560081, 2883.947021], [95.060791, 202356.78125], [95.085831, 16628.742188], [105.07019, 13952.488281], [107.085716, 22441.837891], [109.100891, 6172.880371], [110.059036, 2666.343506], [112.087151, 314212.71875], [112.09845, 4597.611328], [112.741447, 2846.764893], [117.070259, 3303.879395], [119.085701, 16152.432617], [121.101357, 18567.53125], [123.75235, 3079.979004], [131.086151, 3770.213135], [133.101028, 20333.943359], [135.11702, 20924.472656], [145.101669, 15069.886719], [147.116425, 21813.994141], [149.132309, 13215.299805], [157.101486, 4206.061035], [158.080887, 9497.504883], [159.11618, 14294.049805], [161.132217, 13245.476562], [163.111511, 8787.8125], [163.14798, 5417.470215], [173.132568, 6927.032227], [175.111374, 4429.244141], [175.14801, 11200.821289], [177.126785, 21970.916016], [185.131546, 3918.106934], [189.12709, 5550.294434], [191.142868, 3827.132324], [201.164215, 7438.259766], [213.164062, 4472.979492], [215.179276, 4522.378906], [250.015335, 3126.884277], [250.328445, 3353.650879], [392.182953, 3521.445801], [443.329895, 3201.749756], [443.627808, 4008.221436], [473.571228, 3197.71875], [525.379822, 44994.847656], [543.389771, 665720.3125], [544.394958, 6437.445312]], "ms2_explained_intensity": 0.5603}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "620.438000", "EXACTMASS": "619.431", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N5O6/c1-19(7-10-27(40)37-18-28(41)42)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-21(16-20(32)17-26(29)39)38-25(30(43)44)6-4-5-15-36-31(34)35/h19-26,29,38-39H,4-18H2,1-3H3,(H,37,40)(H,41,42)(H,43,44)(H4,34,35,36)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357674", "EXTRACTSCAN": "586", "SCANS": "246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "246", "INCHIAUX": "BRUFUUWEKSKQNZ-BWHUUIFBSA-N", "FORMULA": "C33H57N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0089-2911002000-6ae92d2104e7eabca9be"}, "peaks": [[50.470539, 4010.224365], [56.120419, 3851.754395], [60.056339, 5853.706543], [67.054893, 9769.727539], [68.050308, 23844.316406], [68.932083, 15199.501953], [68.937393, 35716.304688], [69.070572, 8540.59082], [72.081467, 5103.208984], [76.039902, 42989.203125], [79.054733, 10149.019531], [79.921806, 4499.584961], [81.070511, 31351.099609], [81.672997, 5057.510742], [83.085861, 5669.788574], [84.081337, 97089.296875], [85.065269, 21767.160156], [86.060593, 128183.625], [86.096848, 28537.228516], [91.054642, 15547.429688], [92.549751, 30770.451172], [92.556084, 11576.236328], [93.070328, 27422.701172], [95.086052, 35058.40625], [105.069969, 40477.09375], [107.085747, 47117.789062], [109.101212, 15923.448242], [111.080467, 5700.894531], [111.091568, 7804.867676], [112.075859, 35615.515625], [114.055077, 19897.697266], [114.09137, 7304.710449], [117.069778, 11513.071289], [119.085663, 44026.441406], [121.101013, 41379.179688], [126.102631, 31694.435547], [128.118271, 37585.464844], [129.069611, 4447.799316], [129.102386, 7454.850586], [130.086136, 51337.566406], [131.085403, 26175.771484], [132.055176, 6826.329102], [132.065445, 490373.34375], [133.060593, 93362.117188], [133.070175, 5644.686035], [133.101074, 41072.222656], [135.116745, 40250.574219], [138.091339, 4583.222168], [139.143799, 4267.884766], [143.085358, 13345.962891], [144.080887, 9354.735352], [144.09549, 6001.129883], [144.101349, 10403.691406], [144.113007, 309878.03125], [145.101059, 41171.402344], [145.144653, 12829.56543], [147.116516, 51609.585938], [149.132553, 52366.167969], [151.111191, 8126.515137], [154.09761, 8103.891602], [157.101044, 16482.265625], [158.080811, 11153.334961], [159.116486, 43648.503906], [160.072815, 6676.632812], [161.093796, 5349.155762], [161.132095, 50965.078125], [163.111542, 25263.775391], [163.148026, 17777.205078], [166.122253, 4947.641113], [169.100647, 6257.22998], [171.117157, 10265.541992], [172.108292, 61482.832031], [173.132126, 21753.849609], [174.091019, 9127.946289], [175.111572, 12025.013672], [175.147568, 43299.953125], [177.126923, 49397.640625], [177.162674, 6069.044434], [183.116241, 11080.25293], [185.132355, 21872.261719], [187.147934, 16339.108398], [189.135056, 109641.421875], [189.163025, 18251.578125], [191.142807, 8773.128906], [197.132599, 10295.951172], [199.147659, 16185.461914], [201.163101, 39327.234375], [203.14296, 9763.37207], [205.157898, 5880.374512], [211.147614, 29589.943359], [213.163681, 23190.166016], [215.102798, 10950.320312], [215.178894, 16934.492188], [220.132935, 6373.76123], [225.163406, 14624.810547], [227.178879, 14346.543945], [229.19487, 6709.463867], [234.146591, 6110.067383], [239.179169, 18768.697266], [243.173874, 11567.868164], [257.189514, 6768.599121], [265.195343, 5994.145996], [286.217712, 6054.920898], [295.241394, 12682.211914], [297.256622, 13160.426758], [321.257233, 79344.21875], [339.26828, 82539.78125], [368.292877, 26371.160156], [396.289185, 155020.421875], [414.298401, 8095.534668], [471.321136, 30093.912109], [502.991028, 5372.256348], [545.365601, 5310.765137], [602.374023, 46711.664062], [620.44751, 539037.75], [621.435913, 14212.832031]], "ms2_explained_intensity": 0.8143}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "620.437000", "EXACTMASS": "619.431", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N5O6/c1-19(7-10-27(40)37-18-28(41)42)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-21(16-20(32)17-26(29)39)38-25(30(43)44)6-4-5-15-36-31(34)35/h19-26,29,38-39H,4-18H2,1-3H3,(H,37,40)(H,41,42)(H,43,44)(H4,34,35,36)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357675", "EXTRACTSCAN": "587", "SCANS": "247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "247", "INCHIAUX": "BRUFUUWEKSKQNZ-BWHUUIFBSA-N", "FORMULA": "C33H57N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00di-3900006000-c3f0b194d38c081e1e8c"}, "peaks": [[53.397282, 8008.269043], [56.03323, 6928.98584], [60.056278, 17402.103516], [62.977219, 7761.675293], [67.054909, 20022.716797], [67.316116, 6703.796875], [68.933319, 15870.456055], [68.937439, 107462.453125], [69.79406, 7081.39209], [73.256889, 7937.669434], [76.039818, 36921.652344], [79.05497, 9103.389648], [81.070297, 32812.800781], [83.086166, 10091.407227], [84.076248, 17509.263672], [84.081352, 329706.28125], [85.065132, 45437.601562], [86.097008, 108730.90625], [92.547997, 23056.115234], [92.554443, 41839.960938], [93.070427, 24687.486328], [95.086037, 42050.820312], [95.83918, 8225.828125], [102.091698, 11949.027344], [105.07003, 30634.734375], [107.085831, 43208.070312], [109.101501, 20231.730469], [111.092041, 22124.300781], [112.07592, 38565.832031], [114.102623, 10076.871094], [119.085587, 41464.636719], [120.874611, 8836.483398], [121.101128, 42459.164062], [123.348358, 8400.011719], [124.175011, 9239.543945], [126.102753, 100572.734375], [127.086723, 15212.068359], [128.118286, 170302.28125], [129.101944, 21054.003906], [129.864365, 8334.983398], [130.086197, 122437.84375], [131.085388, 9309.376953], [132.065613, 16783.876953], [133.101288, 43572.75], [135.116837, 43994.644531], [136.086395, 8294.048828], [144.113022, 920740.5625], [145.101288, 26649.896484], [145.144714, 36818.03125], [147.116898, 46398.097656], [149.132538, 39320.71875], [154.097534, 39746.105469], [155.082199, 15069.510742], [157.100983, 9947.399414], [158.081314, 19533.609375], [159.11647, 42560.046875], [161.132782, 34652.140625], [163.11232, 24578.583984], [163.148056, 19503.720703], [172.107742, 155893.78125], [173.095856, 10001.950195], [173.132584, 25900.164062], [175.112366, 21085.144531], [175.148117, 27190.078125], [177.127655, 33808.457031], [185.132751, 17677.964844], [187.148071, 21588.642578], [188.125763, 9204.274414], [189.134735, 157197.109375], [191.143158, 11348.935547], [197.132889, 15715.288086], [201.16333, 29935.929688], [214.223953, 10291.263672], [215.179443, 17304.972656], [229.159882, 11773.835938], [321.257935, 15774.345703], [339.269714, 19940.433594], [414.3013, 19066.03125], [517.394348, 21814.056641], [542.395691, 22106.494141], [545.358948, 26554.554688], [558.434448, 14119.172852], [576.448303, 42230.425781], [602.428101, 14978.897461], [620.437317, 1921155.875]], "ms2_explained_intensity": 0.6067}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "620.438000", "EXACTMASS": "619.431", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N5O6/c1-19(7-10-27(40)37-18-28(41)42)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-21(16-20(32)17-26(29)39)38-31(35)36-15-5-4-6-25(34)30(43)44/h19-26,29,39H,4-18,34H2,1-3H3,(H,37,40)(H,41,42)(H,43,44)(H3,35,36,38)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357676", "EXTRACTSCAN": "588", "SCANS": "248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "248", "INCHIAUX": "GLUJYLLEJFYHEN-BWHUUIFBSA-N", "FORMULA": "C33H57N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0089-2911002000-6ae92d2104e7eabca9be"}, "peaks": [[50.470539, 4010.224365], [56.120419, 3851.754395], [60.056339, 5853.706543], [67.054893, 9769.727539], [68.050308, 23844.316406], [68.932083, 15199.501953], [68.937393, 35716.304688], [69.070572, 8540.59082], [72.081467, 5103.208984], [76.039902, 42989.203125], [79.054733, 10149.019531], [79.921806, 4499.584961], [81.070511, 31351.099609], [81.672997, 5057.510742], [83.085861, 5669.788574], [84.081337, 97089.296875], [85.065269, 21767.160156], [86.060593, 128183.625], [86.096848, 28537.228516], [91.054642, 15547.429688], [92.549751, 30770.451172], [92.556084, 11576.236328], [93.070328, 27422.701172], [95.086052, 35058.40625], [105.069969, 40477.09375], [107.085747, 47117.789062], [109.101212, 15923.448242], [111.080467, 5700.894531], [111.091568, 7804.867676], [112.075859, 35615.515625], [114.055077, 19897.697266], [114.09137, 7304.710449], [117.069778, 11513.071289], [119.085663, 44026.441406], [121.101013, 41379.179688], [126.102631, 31694.435547], [128.118271, 37585.464844], [129.069611, 4447.799316], [129.102386, 7454.850586], [130.086136, 51337.566406], [131.085403, 26175.771484], [132.055176, 6826.329102], [132.065445, 490373.34375], [133.060593, 93362.117188], [133.070175, 5644.686035], [133.101074, 41072.222656], [135.116745, 40250.574219], [138.091339, 4583.222168], [139.143799, 4267.884766], [143.085358, 13345.962891], [144.080887, 9354.735352], [144.09549, 6001.129883], [144.101349, 10403.691406], [144.113007, 309878.03125], [145.101059, 41171.402344], [145.144653, 12829.56543], [147.116516, 51609.585938], [149.132553, 52366.167969], [151.111191, 8126.515137], [154.09761, 8103.891602], [157.101044, 16482.265625], [158.080811, 11153.334961], [159.116486, 43648.503906], [160.072815, 6676.632812], [161.093796, 5349.155762], [161.132095, 50965.078125], [163.111542, 25263.775391], [163.148026, 17777.205078], [166.122253, 4947.641113], [169.100647, 6257.22998], [171.117157, 10265.541992], [172.108292, 61482.832031], [173.132126, 21753.849609], [174.091019, 9127.946289], [175.111572, 12025.013672], [175.147568, 43299.953125], [177.126923, 49397.640625], [177.162674, 6069.044434], [183.116241, 11080.25293], [185.132355, 21872.261719], [187.147934, 16339.108398], [189.135056, 109641.421875], [189.163025, 18251.578125], [191.142807, 8773.128906], [197.132599, 10295.951172], [199.147659, 16185.461914], [201.163101, 39327.234375], [203.14296, 9763.37207], [205.157898, 5880.374512], [211.147614, 29589.943359], [213.163681, 23190.166016], [215.102798, 10950.320312], [215.178894, 16934.492188], [220.132935, 6373.76123], [225.163406, 14624.810547], [227.178879, 14346.543945], [229.19487, 6709.463867], [234.146591, 6110.067383], [239.179169, 18768.697266], [243.173874, 11567.868164], [257.189514, 6768.599121], [265.195343, 5994.145996], [286.217712, 6054.920898], [295.241394, 12682.211914], [297.256622, 13160.426758], [321.257233, 79344.21875], [339.26828, 82539.78125], [368.292877, 26371.160156], [396.289185, 155020.421875], [414.298401, 8095.534668], [471.321136, 30093.912109], [502.991028, 5372.256348], [545.365601, 5310.765137], [602.374023, 46711.664062], [620.44751, 539037.75], [621.435913, 14212.832031]], "ms2_explained_intensity": 0.8143}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "620.437000", "EXACTMASS": "619.431", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N5O6/c1-19(7-10-27(40)37-18-28(41)42)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-21(16-20(32)17-26(29)39)38-31(35)36-15-5-4-6-25(34)30(43)44/h19-26,29,39H,4-18,34H2,1-3H3,(H,37,40)(H,41,42)(H,43,44)(H3,35,36,38)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357677", "EXTRACTSCAN": "589", "SCANS": "249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "249", "INCHIAUX": "GLUJYLLEJFYHEN-BWHUUIFBSA-N", "FORMULA": "C33H57N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00di-3900006000-c3f0b194d38c081e1e8c"}, "peaks": [[53.397282, 8008.269043], [56.03323, 6928.98584], [60.056278, 17402.103516], [62.977219, 7761.675293], [67.054909, 20022.716797], [67.316116, 6703.796875], [68.933319, 15870.456055], [68.937439, 107462.453125], [69.79406, 7081.39209], [73.256889, 7937.669434], [76.039818, 36921.652344], [79.05497, 9103.389648], [81.070297, 32812.800781], [83.086166, 10091.407227], [84.076248, 17509.263672], [84.081352, 329706.28125], [85.065132, 45437.601562], [86.097008, 108730.90625], [92.547997, 23056.115234], [92.554443, 41839.960938], [93.070427, 24687.486328], [95.086037, 42050.820312], [95.83918, 8225.828125], [102.091698, 11949.027344], [105.07003, 30634.734375], [107.085831, 43208.070312], [109.101501, 20231.730469], [111.092041, 22124.300781], [112.07592, 38565.832031], [114.102623, 10076.871094], [119.085587, 41464.636719], [120.874611, 8836.483398], [121.101128, 42459.164062], [123.348358, 8400.011719], [124.175011, 9239.543945], [126.102753, 100572.734375], [127.086723, 15212.068359], [128.118286, 170302.28125], [129.101944, 21054.003906], [129.864365, 8334.983398], [130.086197, 122437.84375], [131.085388, 9309.376953], [132.065613, 16783.876953], [133.101288, 43572.75], [135.116837, 43994.644531], [136.086395, 8294.048828], [144.113022, 920740.5625], [145.101288, 26649.896484], [145.144714, 36818.03125], [147.116898, 46398.097656], [149.132538, 39320.71875], [154.097534, 39746.105469], [155.082199, 15069.510742], [157.100983, 9947.399414], [158.081314, 19533.609375], [159.11647, 42560.046875], [161.132782, 34652.140625], [163.11232, 24578.583984], [163.148056, 19503.720703], [172.107742, 155893.78125], [173.095856, 10001.950195], [173.132584, 25900.164062], [175.112366, 21085.144531], [175.148117, 27190.078125], [177.127655, 33808.457031], [185.132751, 17677.964844], [187.148071, 21588.642578], [188.125763, 9204.274414], [189.134735, 157197.109375], [191.143158, 11348.935547], [197.132889, 15715.288086], [201.16333, 29935.929688], [214.223953, 10291.263672], [215.179443, 17304.972656], [229.159882, 11773.835938], [321.257935, 15774.345703], [339.269714, 19940.433594], [414.3013, 19066.03125], [517.394348, 21814.056641], [542.395691, 22106.494141], [545.358948, 26554.554688], [558.434448, 14119.172852], [576.448303, 42230.425781], [602.428101, 14978.897461], [620.437317, 1921155.875]], "ms2_explained_intensity": 0.6067}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.368000", "EXACTMASS": "562.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O7/c1-17(4-7-26(36)32-15-27(37)38)21-5-6-22-28-23(9-11-31(21,22)3)30(2)10-8-19(12-18(30)13-25(28)35)33-16-20(34)14-24(33)29(39)40/h17-25,28,34-35H,4-16H2,1-3H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19?,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357678", "EXTRACTSCAN": "590", "SCANS": "250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "250", "FORMULA": "C31H50N2O7", "INCHIAUX": "WRLOJJBSNOUNPY-NQIOCSQMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03e9-2910040000-932a51d5e514acb20716"}, "peaks": [[55.055012, 125745.34375], [56.42902, 127013.851562], [62.59304, 313238.875], [62.596481, 1333941.875], [62.60358, 157401.828125], [67.054832, 270239.625], [67.458321, 107419.15625], [68.050194, 1167069.25], [69.070488, 183050.0], [70.927567, 108014.742188], [72.081429, 568898.5625], [76.039963, 1198651.625], [79.054947, 243530.4375], [81.070549, 823229.0625], [82.460648, 112192.453125], [83.086021, 309796.09375], [85.63356, 113236.132812], [86.060608, 7480090.0], [91.054733, 356552.1875], [92.550697, 901343.6875], [93.070343, 880702.1875], [95.085991, 1295807.75], [97.076271, 228297.734375], [105.070297, 885932.0], [107.085861, 1325709.25], [109.064484, 143642.78125], [109.101471, 814258.4375], [114.055321, 455104.90625], [114.102829, 2295910.25], [115.106293, 318433.75], [119.085739, 1374177.125], [121.101334, 1409892.625], [123.080978, 140753.53125], [123.116791, 267584.65625], [126.80381, 125226.460938], [130.050049, 139742.328125], [131.085297, 425098.71875], [132.065491, 23917438.0], [132.08609, 187561.640625], [133.101151, 1499955.875], [135.116531, 1463513.0], [137.095932, 238620.953125], [143.084763, 299361.90625], [144.065353, 371519.15625], [145.101013, 1148457.5], [147.080444, 167714.796875], [147.116638, 2047827.5], [149.096039, 235488.125], [149.132599, 1553994.875], [149.143341, 251306.53125], [151.110886, 138838.5625], [156.065598, 282315.75], [157.101089, 460148.46875], [158.080963, 1222161.75], [159.116592, 1416997.375], [161.096848, 178878.453125], [161.132233, 1788137.5], [163.111282, 935903.1875], [163.147751, 881275.6875], [169.101273, 276978.59375], [171.116714, 311559.40625], [173.132385, 762470.25], [175.111404, 921715.0], [175.147766, 1046384.8125], [177.127243, 1323116.625], [183.116547, 280493.46875], [185.132385, 560627.75], [187.112823, 240811.6875], [187.148529, 660997.5625], [189.126328, 716528.5625], [189.163666, 573549.8125], [191.143234, 423348.46875], [197.132797, 297524.375], [199.148071, 497004.8125], [201.163971, 1332015.875], [203.142929, 376341.84375], [211.147171, 728547.4375], [212.127792, 224186.671875], [213.163879, 438304.90625], [215.179352, 816746.5], [217.158249, 239740.03125], [225.164734, 364070.25], [229.158661, 500557.96875], [229.194687, 308604.0], [231.174591, 237204.609375], [238.143707, 331222.125], [239.179428, 333096.8125], [241.195358, 164050.53125], [243.174072, 226798.109375], [243.2099, 159047.09375], [250.143753, 152092.03125], [252.158371, 280528.40625], [257.18985, 460755.40625], [266.1745, 180955.40625], [297.257721, 245995.703125], [304.191345, 181157.046875], [306.204468, 177371.484375], [316.88797, 159873.25], [318.207733, 154866.8125], [321.257019, 894857.5], [339.268127, 1386180.0], [414.299561, 948859.6875], [503.036682, 175985.953125], [504.386749, 1374848.375], [545.354797, 349961.0], [563.366089, 25089646.0], [563.436401, 2751195.25], [563.552979, 189147.375], [564.368408, 506147.5]], "ms2_explained_intensity": 0.7039}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.371000", "EXACTMASS": "562.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O7/c1-17(4-7-26(36)32-15-27(37)38)21-5-6-22-28-23(9-11-31(21,22)3)30(2)10-8-19(12-18(30)13-25(28)35)33-16-20(34)14-24(33)29(39)40/h17-25,28,34-35H,4-16H2,1-3H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19?,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357679", "EXTRACTSCAN": "591", "SCANS": "251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "251", "FORMULA": "C31H50N2O7", "INCHIAUX": "WRLOJJBSNOUNPY-NQIOCSQMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03ea-2920030000-6399923e50d95f115245"}, "peaks": [[51.33321, 48440.558594], [55.05508, 102620.710938], [60.59927, 309368.96875], [62.60046, 590497.1875], [64.31218, 53030.519531], [67.055023, 303693.6875], [69.070511, 140916.0625], [70.576477, 46779.539062], [76.03997, 1089195.875], [79.054802, 326409.125], [81.070473, 1143055.125], [83.08609, 193847.0], [85.065536, 108237.023438], [86.060516, 134644.515625], [86.096962, 4085683.0], [86.773659, 49224.859375], [87.044708, 52869.5], [88.040062, 72533.375], [91.054741, 431758.46875], [92.550407, 304126.59375], [93.07032, 1173678.75], [93.162064, 48185.261719], [95.08593, 1504192.375], [97.101288, 61597.234375], [104.071007, 346019.78125], [105.070122, 1054054.875], [107.08577, 1763595.625], [109.101318, 749047.6875], [111.080612, 90301.171875], [112.075897, 70218.664062], [117.069977, 212302.8125], [119.085663, 1248430.75], [121.101288, 1446642.75], [123.080551, 110701.0], [123.117073, 261006.3125], [125.096199, 148823.578125], [129.070816, 57015.078125], [130.050064, 90954.65625], [131.085434, 533024.4375], [131.333435, 52074.914062], [132.065552, 231776.75], [132.094009, 107642.757812], [132.101822, 6173889.0], [133.064911, 66350.132812], [133.101089, 1745695.125], [133.111099, 86308.5], [135.080536, 147475.875], [135.116562, 1510320.125], [135.126175, 104383.523438], [137.095886, 70210.945312], [143.085114, 290453.34375], [145.101074, 933357.375], [145.111755, 75946.8125], [147.080276, 63825.625], [147.116638, 1949074.375], [149.096634, 279749.625], [149.132324, 1652068.0], [149.144318, 87084.148438], [151.111481, 161396.953125], [155.085037, 77536.085938], [156.065491, 231440.296875], [157.100922, 421851.53125], [158.080978, 1248643.0], [159.116714, 1399770.625], [159.12915, 106649.109375], [161.096207, 147893.1875], [161.132233, 1641789.875], [163.111404, 1040848.5625], [163.14769, 831630.5625], [165.127472, 94694.476562], [169.100189, 282154.09375], [171.116669, 302660.1875], [172.096786, 105317.710938], [173.132385, 679602.875], [175.111801, 512663.15625], [175.147842, 1809853.125], [177.127151, 2048473.5], [177.163116, 97285.859375], [183.116852, 278904.03125], [184.096939, 132661.40625], [185.132431, 535731.1875], [186.11232, 89660.15625], [187.112503, 89235.78125], [187.147766, 456185.78125], [189.127609, 499071.34375], [189.163559, 486725.28125], [191.142822, 380923.8125], [197.132004, 260653.15625], [199.147369, 448707.125], [201.163727, 1477227.125], [203.143326, 288207.3125], [203.180298, 169478.9375], [205.158096, 98478.625], [209.133224, 97344.460938], [211.147827, 577396.3125], [212.127991, 104009.578125], [213.163422, 385982.46875], [215.144089, 82029.914062], [215.179153, 880240.25], [217.159103, 242290.171875], [217.194611, 118324.820312], [224.128189, 131090.453125], [225.16362, 257644.25], [226.143555, 99014.929688], [227.179642, 255544.140625], [229.157806, 376261.96875], [229.194962, 226683.296875], [231.174393, 246020.609375], [238.143066, 354751.46875], [239.178864, 409375.125], [240.15918, 76944.6875], [241.195496, 140820.59375], [243.174652, 269113.21875], [243.21048, 258083.234375], [245.189041, 112289.421875], [250.144287, 151202.125], [251.180405, 69530.390625], [252.159012, 280324.34375], [253.194061, 84343.453125], [257.190033, 310320.15625], [264.159546, 232091.46875], [265.195068, 152503.953125], [266.175659, 162160.359375], [278.174866, 163263.4375], [279.209991, 92928.984375], [295.240204, 59452.890625], [297.255188, 105541.210938], [299.51358, 57108.988281], [304.191986, 67035.5], [320.224609, 70055.546875], [321.257568, 941486.0625], [332.22049, 123071.085938], [339.267548, 1567874.375], [357.279785, 73017.929688], [414.2995, 1644034.125], [440.315796, 72470.773438], [499.386078, 276533.25], [517.400024, 225672.421875], [545.394287, 6165723.0], [563.404907, 11164094.0]], "ms2_explained_intensity": 0.7653}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.368000", "EXACTMASS": "562.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O7/c1-17(4-7-26(36)32-15-27(37)38)21-5-6-22-28-23(9-11-31(21,22)3)30(2)10-8-19(12-18(30)13-25(28)35)33-16-20(34)14-24(33)29(39)40/h17-25,28,34-35H,4-16H2,1-3H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19?,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357680", "EXTRACTSCAN": "592", "SCANS": "252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "252", "FORMULA": "C31H50N2O7", "INCHIAUX": "WRLOJJBSNOUNPY-NQIOCSQMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-01q9-2910030000-c6977fda4cd2af3bf22f"}, "peaks": [[53.548382, 75301.804688], [55.055031, 87950.859375], [60.987209, 89800.71875], [62.596451, 428631.625], [62.75127, 86410.1875], [66.531059, 97771.609375], [67.054863, 83056.90625], [68.05014, 451811.3125], [74.387711, 78036.640625], [74.645714, 82804.039062], [76.039871, 477701.96875], [77.153526, 83407.960938], [79.054848, 147378.25], [81.07045, 407125.5625], [86.060593, 2449876.0], [91.054749, 97328.773438], [92.549271, 341207.625], [93.070137, 451785.59375], [95.08593, 579869.125], [95.298912, 85426.34375], [104.071007, 83538.875], [105.070038, 429641.3125], [107.085739, 769954.5625], [109.101357, 316487.1875], [119.085548, 734430.6875], [121.101181, 632331.6875], [131.085571, 267740.15625], [132.055206, 226789.59375], [132.06543, 10906926.0], [133.101059, 820949.3125], [135.116806, 551927.6875], [143.085251, 144125.5], [145.101151, 552745.4375], [147.116745, 809772.9375], [149.132385, 682888.0625], [155.085693, 104566.546875], [156.065369, 153570.34375], [157.10199, 216036.109375], [158.081284, 563327.5625], [159.116623, 615270.6875], [161.132233, 651265.3125], [163.111725, 470191.1875], [163.147903, 252442.53125], [169.100815, 156068.859375], [171.11647, 213908.25], [172.096436, 110841.914062], [173.132614, 334964.03125], [175.111374, 241313.96875], [175.147705, 731699.6875], [177.126984, 732153.25], [185.132248, 235076.09375], [187.147858, 265589.5625], [189.127045, 237952.9375], [189.162537, 215120.34375], [191.143005, 267207.40625], [197.133026, 138148.78125], [199.147964, 235441.40625], [201.163361, 687767.8125], [203.177994, 112644.90625], [211.148178, 181502.09375], [213.163452, 231189.765625], [215.179337, 366839.90625], [217.159027, 126222.390625], [227.180176, 134003.640625], [229.158554, 247616.140625], [229.194199, 140484.328125], [231.174744, 160103.75], [238.14325, 231047.90625], [239.179108, 152134.921875], [240.158356, 107431.6875], [243.174255, 120749.328125], [252.159134, 137118.53125], [257.190002, 202615.171875], [297.258179, 108171.296875], [321.256531, 572394.0], [339.268311, 861018.25], [414.299927, 899342.9375], [542.93689, 101288.828125], [545.358948, 304066.75], [550.976746, 82656.703125], [563.276855, 162295.328125], [563.367981, 7740039.0]], "ms2_explained_intensity": 0.7855}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "585.349000", "EXACTMASS": "562.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O7/c1-17(4-7-26(36)32-15-27(37)38)21-5-6-22-28-23(9-11-31(21,22)3)30(2)10-8-19(12-18(30)13-25(28)35)33-16-20(34)14-24(33)29(39)40/h17-25,28,34-35H,4-16H2,1-3H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19?,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357681", "EXTRACTSCAN": "593", "SCANS": "253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "253", "FORMULA": "C31H50N2O7", "INCHIAUX": "WRLOJJBSNOUNPY-NQIOCSQMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000i-2900050000-541f1d6f45b3a609d1bd"}, "peaks": [[53.641579, 2591.003174], [54.142899, 3182.641846], [55.420589, 3082.664062], [63.112869, 2295.610107], [65.038879, 20351.617188], [65.043068, 12638.362305], [67.055077, 3532.97998], [68.380501, 2795.325195], [76.03981, 12668.025391], [81.070198, 6996.641602], [83.085953, 3603.266846], [85.759033, 2851.244141], [91.05439, 16448.974609], [92.551598, 13625.267578], [93.070229, 12567.292969], [95.060707, 9021.59082], [95.0858, 15359.764648], [100.220154, 3228.314697], [105.070259, 23483.130859], [107.085869, 14630.205078], [109.101341, 7409.840332], [112.086868, 13035.482422], [119.049316, 11895.698242], [119.085632, 11445.791992], [121.064484, 11949.472656], [121.101562, 16890.371094], [123.117531, 4301.150879], [131.085098, 6103.838379], [133.101135, 14226.488281], [135.11673, 14351.598633], [137.059555, 194875.96875], [137.068344, 4387.970215], [138.091507, 3559.278809], [144.080444, 4837.68457], [145.100815, 13157.987305], [147.117065, 17783.101562], [149.132019, 8654.155273], [154.046783, 20571.087891], [154.086166, 39593.542969], [156.065948, 3394.671143], [157.101257, 3960.550293], [158.08107, 10269.811523], [159.11644, 13614.334961], [161.13237, 15210.994141], [163.11145, 8369.524414], [169.100174, 4694.263184], [171.116348, 7386.098633], [173.13208, 8276.96582], [174.090988, 5096.117676], [175.111206, 8687.34668], [175.148148, 10375.169922], [177.126892, 10149.19043], [181.294327, 3313.541504], [183.117096, 4848.385254], [185.132523, 3680.153809], [189.127304, 4718.897461], [191.143326, 3639.020752], [195.116837, 3571.249268], [199.148132, 5403.250977], [201.162979, 9983.65918], [211.147491, 5438.145508], [213.163712, 6428.045898], [215.178329, 5062.768066], [239.178848, 5510.199219], [268.342438, 3453.222168], [297.125427, 3314.6521], [316.308014, 3277.421631], [321.258301, 4011.57666], [339.268066, 5387.690918], [454.291962, 13845.25293], [510.31366, 9602.303711], [521.331787, 10391.686523], [526.021729, 4187.165527], [549.36853, 4547.666504], [567.373169, 10876.552734], [585.343933, 308988.59375]], "ms2_explained_intensity": 0.6594}, {"metadata": {"COMPOUND_NAME": "L-DOPA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "629.378000", "EXACTMASS": "628.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O8/c1-19(4-9-30(41)36-18-31(42)43)23-6-7-24-32-25(11-13-35(23,24)3)34(2)12-10-22(16-21(34)17-29(32)40)37-26(33(44)45)14-20-5-8-27(38)28(39)15-20/h5,8,15,19,21-26,29,32,37-40H,4,6-7,9-14,16-18H2,1-3H3,(H,36,41)(H,42,43)(H,44,45)/t19-,21+,22?,23-,24+,25+,26?,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357682", "EXTRACTSCAN": "594", "SCANS": "254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "254", "FORMULA": "C35H52N2O8", "INCHIAUX": "YTAVZQWHAZQUDI-NJBRMUBVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0f9t-1900001000-a5951941303c977e5a86"}, "peaks": [[52.499359, 4266.415527], [55.05484, 6092.248535], [59.390942, 4831.551758], [67.054947, 11712.829102], [69.070587, 6043.740723], [69.927582, 4648.919922], [69.930542, 9712.349609], [69.933067, 4477.998047], [73.154533, 4193.59668], [75.633247, 4539.859863], [76.03054, 4598.426758], [76.039932, 49574.058594], [76.900513, 4351.572754], [79.054657, 9636.260742], [81.070473, 36388.339844], [83.086052, 5476.34082], [91.054642, 18547.109375], [92.550713, 30519.787109], [93.070297, 32414.738281], [94.07354, 4980.373047], [95.0495, 4537.809082], [95.085953, 42917.015625], [97.830544, 5255.427246], [105.070099, 42087.105469], [107.049271, 11638.125], [107.085739, 49951.828125], [107.14064, 4887.240234], [108.088913, 7388.319336], [109.101097, 25253.523438], [110.059914, 6639.868652], [111.044357, 11748.086914], [117.070282, 5439.058594], [119.085587, 40200.4375], [121.101227, 55447.878906], [122.105011, 5366.073242], [123.081017, 6030.31543], [123.116364, 10594.233398], [131.085434, 22702.828125], [133.101059, 48990.6875], [134.059845, 81810.109375], [135.043961, 48848.519531], [135.063354, 23589.173828], [135.116577, 43974.050781], [138.055115, 29303.492188], [138.093048, 4660.085938], [138.12825, 5142.367188], [139.038666, 86588.09375], [141.070999, 6224.611816], [143.085281, 15547.134766], [144.080215, 5231.744629], [145.100906, 39918.171875], [147.116653, 59250.0625], [149.132187, 39843.667969], [150.136108, 5251.63623], [151.086487, 54766.996094], [152.070435, 215232.90625], [152.090057, 14445.944336], [156.064941, 7123.894531], [157.100739, 20292.544922], [158.080963, 47053.390625], [159.116806, 48023.699219], [161.132584, 60881.410156], [162.135239, 6404.504883], [163.038788, 18363.029297], [163.11113, 32113.708984], [163.14801, 19910.671875], [169.101013, 13807.428711], [171.116562, 13450.135742], [173.132294, 21169.765625], [174.0914, 6678.241211], [175.111923, 23285.189453], [175.14769, 37900.101562], [177.127274, 45299.425781], [180.065094, 90985.054688], [180.079559, 7529.168945], [181.049332, 147154.671875], [181.06839, 27503.425781], [183.11676, 10731.791016], [185.132523, 16815.1875], [187.148163, 18164.753906], [189.127228, 20267.775391], [189.164047, 13448.952148], [194.262756, 5802.348145], [197.091919, 113606.625], [197.109558, 7851.514648], [197.131836, 8119.103516], [198.056702, 6386.307617], [198.060547, 4037.90625], [198.076065, 268382.40625], [198.09494, 45241.621094], [198.113068, 9037.095703], [199.148117, 21878.320312], [201.163788, 37835.867188], [202.166718, 6366.278809], [203.142563, 8422.961914], [209.34404, 4757.040527], [211.14772, 21729.414062], [213.163742, 12658.469727], [215.179153, 27597.376953], [217.194611, 6720.89502], [222.055191, 5046.936035], [225.164246, 7794.441895], [227.17865, 8841.746094], [229.158997, 14722.786133], [229.194305, 7532.029785], [231.174744, 6633.807617], [238.144745, 7608.508789], [239.179855, 16893.580078], [241.194778, 8132.163574], [243.209457, 6419.399414], [252.158493, 16070.012695], [257.18869, 12168.936523], [264.160431, 10126.788086], [291.281219, 5480.680664], [321.25769, 22969.029297], [322.260345, 6958.126953], [339.268127, 41777.742188], [340.269592, 10049.665039], [414.299866, 24670.738281], [415.302307, 7090.858398], [611.383728, 62790.378906], [629.384338, 364567.75], [630.388977, 10749.960938]], "ms2_explained_intensity": 0.801}, {"metadata": {"COMPOUND_NAME": "L-DOPA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "629.379000", "EXACTMASS": "628.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O8/c1-19(4-9-30(41)36-18-31(42)43)23-6-7-24-32-25(11-13-35(23,24)3)34(2)12-10-22(16-21(34)17-29(32)40)37-26(33(44)45)14-20-5-8-27(38)28(39)15-20/h5,8,15,19,21-26,29,32,37-40H,4,6-7,9-14,16-18H2,1-3H3,(H,36,41)(H,42,43)(H,44,45)/t19-,21+,22?,23-,24+,25+,26?,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357683", "EXTRACTSCAN": "595", "SCANS": "255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "255", "FORMULA": "C35H52N2O8", "INCHIAUX": "YTAVZQWHAZQUDI-NJBRMUBVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0f9t-1910001000-19122b11e6744a0d3381"}, "peaks": [[51.848999, 3257.142822], [52.494751, 3323.112793], [55.018551, 4750.436523], [55.054909, 18995.681641], [61.03857, 3533.86792], [67.054871, 35757.414062], [67.929649, 19458.818359], [69.07045, 12442.927734], [69.93084, 49204.058594], [76.039963, 125047.367188], [79.054832, 40182.921875], [81.070473, 116071.757812], [83.049431, 6519.399902], [83.086067, 26605.84375], [84.044823, 4106.936035], [85.065193, 12342.790039], [91.054703, 51326.25], [92.553337, 25849.746094], [93.070328, 121866.601562], [95.049179, 6121.134766], [95.085907, 151918.703125], [95.09111, 2796.931152], [97.10125, 4917.104492], [105.070168, 131161.53125], [107.049339, 42172.953125], [107.08577, 180148.609375], [107.09185, 2553.305908], [107.093262, 4765.947266], [109.064987, 12949.06543], [109.101318, 69885.890625], [110.060257, 6462.980469], [111.044197, 61529.367188], [111.080521, 8491.754883], [112.075813, 15389.095703], [117.070152, 20851.873047], [119.048729, 6359.816406], [119.085632, 161557.25], [121.064293, 5871.263672], [121.101288, 184144.453125], [121.108551, 3590.735352], [121.110184, 6722.222168], [123.080338, 11678.325195], [123.116707, 22915.189453], [125.095749, 10939.884766], [129.069748, 11373.464844], [131.085312, 62110.425781], [133.101089, 196793.703125], [133.110001, 4256.001465], [134.059845, 8948.035156], [135.043915, 228508.765625], [135.054642, 6633.023926], [135.08049, 10350.957031], [135.106049, 7028.684082], [135.116684, 181301.53125], [137.059891, 10629.030273], [137.095825, 17380.607422], [138.091476, 6669.085938], [139.027679, 8503.921875], [139.038757, 374716.5], [139.049988, 8631.316406], [141.070145, 4103.399902], [143.085251, 34844.695312], [144.093277, 10532.945312], [145.100998, 118934.84375], [145.110321, 2588.710205], [147.08078, 5957.364746], [147.116669, 196826.140625], [149.096375, 25689.667969], [149.132324, 160897.296875], [151.111435, 19457.650391], [152.070419, 931048.0625], [152.104553, 5975.175293], [153.073456, 13512.873047], [155.085419, 17073.970703], [156.065399, 24469.376953], [156.093201, 5988.277832], [157.100922, 39857.179688], [158.080948, 120146.796875], [159.116653, 157008.65625], [159.12735, 2978.557617], [161.095718, 22506.6875], [161.118576, 7738.842773], [161.132233, 180835.109375], [163.03862, 71916.554688], [163.111465, 113076.15625], [163.147766, 72156.976562], [165.126846, 9693.983398], [169.101105, 24933.595703], [171.116684, 39952.296875], [172.095795, 10352.578125], [173.132187, 61861.214844], [175.111816, 58337.148438], [175.147797, 168876.5], [176.152222, 4713.063477], [177.127151, 213446.96875], [177.163605, 9914.44043], [181.049225, 663131.4375], [182.052643, 6951.02002], [183.116592, 27236.300781], [184.09729, 8323.321289], [185.132126, 55288.75], [187.112244, 8893.077148], [187.147934, 57896.375], [189.12706, 66895.195312], [189.163528, 50196.90625], [191.143143, 48109.890625], [195.117645, 5276.152832], [196.12561, 4757.525879], [197.13208, 21527.794922], [198.062042, 26233.171875], [198.07579, 1270638.375], [198.106659, 7736.272461], [198.113113, 13840.250977], [199.079559, 11254.204102], [199.147552, 44569.945312], [201.126755, 5615.875488], [201.163651, 140450.203125], [203.142227, 26482.246094], [203.179306, 15611.761719], [205.158783, 8178.916992], [209.132858, 9895.867188], [211.14743, 51924.582031], [212.128204, 16060.414062], [213.163361, 49383.972656], [215.14299, 11193.267578], [215.179031, 71889.046875], [217.157791, 19877.769531], [217.195053, 9886.40918], [224.127731, 9170.830078], [225.1633, 27276.734375], [226.142731, 7415.600098], [227.179016, 22904.396484], [229.15799, 33489.136719], [229.194687, 18403.830078], [231.173981, 17007.970703], [238.143494, 33409.632812], [239.178238, 38585.328125], [240.159058, 7987.460449], [241.195938, 21924.005859], [243.174408, 23531.791016], [243.210541, 15516.169922], [245.190125, 10395.417969], [250.143356, 15879.292969], [251.179138, 5514.036133], [252.15889, 43380.765625], [253.19458, 8177.561523], [254.229401, 4244.30127], [257.188873, 27576.46875], [264.159668, 18360.552734], [265.193542, 10300.675781], [266.174347, 9276.069336], [278.17395, 7801.798828], [279.209961, 9689.049805], [292.190948, 7580.806152], [297.257477, 16371.624023], [304.19046, 11918.583984], [311.238007, 5916.183594], [311.274017, 6826.137695], [321.257141, 83975.945312], [332.221954, 11742.467773], [339.267395, 106880.484375], [344.621338, 4842.352051], [370.28537, 4912.696777], [414.299591, 120418.515625], [565.362305, 9835.027344], [583.374878, 10324.060547], [585.611694, 4717.369141], [611.368225, 349723.28125], [611.471924, 8713.612305], [612.371948, 12418.355469], [629.37854, 893586.625], [630.380371, 44316.609375]], "ms2_explained_intensity": 0.894}, {"metadata": {"COMPOUND_NAME": "Leucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.405000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-18(2)14-25(30(39)40)34-21-10-12-31(4)20(15-21)16-26(35)29-23-8-7-22(32(23,5)13-11-24(29)31)19(3)6-9-27(36)33-17-28(37)38/h18-26,29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357684", "EXTRACTSCAN": "596", "SCANS": "256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "256", "FORMULA": "C32H54N2O6", "INCHIAUX": "HEUPXROVXOLUOR-JBBBHENGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03ea-2920020000-229663d68ec5ef1871d4"}, "peaks": [[55.01865, 13054.580078], [55.054901, 55230.472656], [60.044891, 21376.576172], [60.599171, 94327.5], [62.596809, 32379.503906], [62.60033, 161562.296875], [63.711151, 12062.212891], [67.054993, 113191.617188], [68.049988, 13818.208984], [69.070396, 51637.40625], [70.025726, 11402.705078], [73.175926, 10807.901367], [76.035713, 21336.164062], [76.039963, 426202.65625], [79.054787, 137930.34375], [81.070503, 366884.84375], [81.719887, 12078.605469], [83.086037, 72024.945312], [85.065193, 58392.703125], [86.060471, 90521.0625], [86.096947, 1380950.5], [88.039726, 107486.953125], [91.054604, 123068.390625], [92.551811, 96218.101562], [93.070343, 384851.5], [95.08596, 504689.9375], [95.092247, 17030.890625], [97.065063, 16786.216797], [97.101379, 26059.359375], [101.105179, 14360.547852], [101.247108, 11972.107422], [105.070229, 347242.1875], [107.078217, 17351.146484], [107.08577, 578362.3125], [109.064949, 41811.566406], [109.10144, 251719.96875], [111.080612, 27314.589844], [111.388992, 13088.319336], [112.076088, 32589.978516], [117.069817, 70137.101562], [117.627228, 13672.512695], [119.085632, 460813.75], [121.06488, 14155.753906], [121.10125, 541199.625], [121.107819, 11728.227539], [121.110207, 23307.96875], [122.850098, 15975.00293], [123.080582, 61440.308594], [123.116859, 94189.484375], [124.111717, 17431.259766], [125.096169, 37195.25], [129.070267, 36076.1875], [130.049561, 17508.265625], [131.085464, 195589.8125], [132.065445, 359737.5625], [132.101822, 1949599.25], [133.101028, 642807.375], [135.080109, 41928.746094], [135.106262, 18507.039062], [135.116669, 502647.96875], [136.81366, 15315.948242], [137.095947, 35265.9375], [137.132996, 13418.777344], [138.091171, 15746.061523], [143.085358, 120868.890625], [144.092438, 18509.353516], [145.100967, 328702.1875], [147.080292, 22342.246094], [147.107651, 9213.189453], [147.116638, 602590.0], [149.096039, 70789.351562], [149.132339, 460695.40625], [151.111526, 62604.605469], [152.105728, 21345.966797], [155.085236, 39503.558594], [156.065002, 73931.59375], [156.092789, 17362.056641], [157.100998, 157380.265625], [158.06752, 13806.424805], [158.069641, 7545.336914], [158.080933, 436767.75], [159.103241, 20851.628906], [159.116608, 448917.09375], [159.128983, 25367.916016], [161.095779, 45350.921875], [161.118561, 26871.126953], [161.132187, 595311.5625], [163.111435, 354080.625], [163.147781, 248162.953125], [165.126602, 37176.125], [166.122314, 24944.681641], [169.101273, 59598.152344], [171.116776, 156064.25], [172.096695, 49867.828125], [173.096375, 16761.576172], [173.132538, 214198.8125], [174.090851, 35994.695312], [175.111801, 178337.21875], [175.147888, 511189.6875], [177.110947, 17200.353516], [177.113724, 8490.055664], [177.127136, 603846.0625], [177.142761, 14753.59082], [182.109146, 18479.603516], [183.116547, 91516.976562], [184.097321, 37294.824219], [185.132446, 183726.703125], [186.112442, 24576.253906], [187.111435, 19145.404297], [187.147888, 171091.375], [189.127075, 166371.53125], [189.163666, 166932.421875], [191.142426, 143132.09375], [195.117264, 20097.509766], [196.125641, 19568.693359], [197.132141, 96594.328125], [198.112183, 25123.410156], [199.14827, 138597.71875], [201.133896, 14462.129883], [201.163528, 459835.75], [201.181488, 20753.568359], [203.143265, 99132.578125], [203.17981, 37600.085938], [205.159134, 27736.310547], [206.154861, 13188.859375], [209.132645, 35613.957031], [211.147369, 156071.578125], [212.128204, 48015.125], [213.163223, 155037.140625], [214.142685, 18600.443359], [215.145813, 28087.046875], [215.179001, 276948.78125], [217.158203, 67527.40625], [217.195282, 39161.179688], [223.147736, 19363.660156], [224.128525, 38278.121094], [225.163254, 74008.640625], [226.143448, 47805.53125], [227.144165, 19525.808594], [227.179153, 103044.257812], [229.159073, 130105.140625], [229.194214, 77695.640625], [231.174637, 58377.734375], [232.066193, 14758.020508], [237.163345, 30290.480469], [238.143631, 135616.953125], [239.178925, 158820.40625], [240.160095, 33952.875], [241.195023, 61212.230469], [243.174271, 72867.257812], [243.211349, 67839.695312], [245.187546, 27474.339844], [250.14386, 48787.75], [251.179886, 23916.207031], [252.158585, 155189.796875], [253.193466, 23330.611328], [254.202255, 16918.988281], [255.211578, 31175.126953], [257.189819, 135462.953125], [264.159637, 73684.039062], [265.194824, 56412.425781], [266.175415, 43613.941406], [279.208466, 15119.961914], [280.189819, 19946.916016], [283.205811, 21422.667969], [292.189911, 30408.957031], [293.227325, 17176.466797], [295.24118, 19955.900391], [297.225281, 16546.427734], [297.258606, 55153.464844], [304.190979, 43312.894531], [306.206726, 23546.185547], [311.23938, 20933.3125], [311.273621, 25868.582031], [318.20462, 25625.431641], [321.257294, 283658.28125], [332.222382, 54427.117188], [339.267517, 408903.46875], [339.305786, 20177.384766], [347.275726, 22345.275391], [365.285767, 50365.292969], [377.28299, 18574.841797], [396.291412, 19267.027344], [414.299438, 563439.375], [440.31662, 149091.3125], [452.319275, 34215.140625], [470.293152, 17888.705078], [470.36377, 19389.013672], [499.390808, 55780.539062], [517.40448, 50474.984375], [522.72168, 14940.483398], [545.394775, 1705669.875], [563.406433, 2890757.25]], "ms2_explained_intensity": 0.8645}, {"metadata": {"COMPOUND_NAME": "Leucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.406000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-18(2)14-25(30(39)40)34-21-10-12-31(4)20(15-21)16-26(35)29-23-8-7-22(32(23,5)13-11-24(29)31)19(3)6-9-27(36)33-17-28(37)38/h18-26,29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357685", "EXTRACTSCAN": "597", "SCANS": "257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "257", "FORMULA": "C32H54N2O6", "INCHIAUX": "HEUPXROVXOLUOR-JBBBHENGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001s-2924000000-8a81fc7796d5bb53af17"}, "peaks": [[54.660278, 2520.799072], [57.07058, 8998.789062], [67.054871, 6429.619141], [76.040001, 99177.4375], [79.054871, 4221.587891], [81.070549, 16111.823242], [83.086357, 4745.569336], [85.065178, 16574.642578], [86.060669, 4139.609375], [91.054649, 6802.691895], [92.552147, 14816.951172], [93.070168, 10382.632812], [95.085907, 18174.720703], [105.070328, 16976.720703], [107.08596, 19575.148438], [109.101433, 14189.789062], [111.206512, 3533.745117], [112.039673, 10000.165039], [112.075684, 22097.65625], [114.055138, 9037.683594], [114.091309, 7350.437988], [115.050209, 8288.980469], [118.065086, 4693.37207], [119.085747, 16891.177734], [120.080719, 3502.432373], [121.101303, 22505.621094], [123.116997, 5241.573242], [125.096283, 4482.855469], [130.065735, 3139.874756], [131.085297, 13484.989258], [132.065353, 8828.855469], [132.0811, 5945.659668], [132.101852, 158560.203125], [132.110306, 2777.179932], [133.060699, 45008.578125], [133.101105, 18813.355469], [135.116669, 19103.507812], [143.085373, 8346.047852], [145.101013, 19103.304688], [147.116257, 19286.451172], [149.131943, 18332.328125], [151.111267, 5894.395508], [157.100998, 14272.591797], [159.116562, 26711.736328], [161.132462, 19547.607422], [163.111282, 4149.730957], [163.148056, 8978.862305], [169.100632, 5078.180176], [171.116516, 10871.553711], [173.132065, 10271.638672], [175.147614, 14926.976562], [177.127167, 12064.179688], [183.116211, 5219.659668], [185.132553, 13031.549805], [185.707306, 3428.20874], [187.148117, 10320.599609], [189.123306, 67175.125], [189.163147, 9316.720703], [197.132339, 7065.05957], [199.147751, 11076.609375], [201.163345, 18051.035156], [203.178818, 4597.609863], [211.147491, 20907.595703], [213.163651, 20145.984375], [215.179214, 8848.003906], [217.157181, 3295.622803], [225.163391, 8777.638672], [227.179428, 12167.181641], [229.158081, 10442.467773], [229.194839, 5138.090332], [231.173019, 3985.610596], [239.178757, 14068.780273], [241.194855, 8365.149414], [243.173996, 6105.98584], [253.194656, 6736.697266], [254.202545, 20729.273438], [255.209991, 7390.850098], [257.189728, 4561.056152], [265.194885, 7473.123047], [285.257141, 3342.69165], [295.242157, 13452.621094], [297.257263, 12033.092773], [311.238342, 3202.57666], [321.227478, 2462.176758], [321.256866, 78384.304688], [337.25119, 6918.585449], [339.267731, 101818.132812], [357.277985, 3768.935547], [368.294617, 36423.804688], [388.615936, 3912.999023], [396.289307, 145418.453125], [414.300262, 70630.90625], [527.38324, 10632.341797], [545.371094, 24955.220703], [563.367554, 11716.748047]], "ms2_explained_intensity": 0.9668}, {"metadata": {"COMPOUND_NAME": "Leucine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "585.390000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-18(2)14-25(30(39)40)34-21-10-12-31(4)20(15-21)16-26(35)29-23-8-7-22(32(23,5)13-11-24(29)31)19(3)6-9-27(36)33-17-28(37)38/h18-26,29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357686", "EXTRACTSCAN": "598", "SCANS": "258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "258", "INCHIAUX": "HEUPXROVXOLUOR-JBBBHENGSA-N", "FORMULA": "C32H54N2O6", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000i-1900040000-65ff7dbde61c0d899845"}, "peaks": [[55.05479, 5925.197754], [55.89019, 3391.592041], [57.900391, 2804.121094], [59.21138, 2849.313232], [59.794971, 3028.396729], [62.777401, 3960.477051], [63.041672, 4373.089355], [65.039429, 6103.71582], [65.043083, 40684.011719], [67.054802, 9219.386719], [70.475563, 3643.312988], [76.039948, 31873.273438], [79.054649, 11492.936523], [81.070503, 28517.472656], [82.059433, 3323.733154], [85.065048, 4814.794922], [91.054604, 34094.78125], [92.550911, 26294.755859], [93.070236, 30786.988281], [95.085907, 41092.128906], [95.371178, 3360.79834], [97.065224, 3572.365967], [104.070961, 4517.775879], [105.070168, 40051.765625], [106.06469, 3973.887207], [107.085831, 45189.335938], [109.065277, 4405.535156], [109.101486, 17118.623047], [117.069962, 5590.507812], [119.049103, 25598.900391], [119.085793, 41907.832031], [121.06514, 3467.406494], [121.101402, 42048.292969], [123.080978, 4882.237305], [123.116623, 5919.979004], [130.064941, 12365.835938], [131.08522, 13964.068359], [133.101044, 57417.699219], [135.043655, 4850.927734], [135.116623, 42315.40625], [136.047318, 5814.244141], [136.075607, 7524.663086], [137.05954, 508293.46875], [143.084747, 6431.020508], [145.100967, 29778.947266], [147.116516, 42100.695312], [149.095795, 6558.180176], [149.132202, 39972.585938], [151.111694, 4629.999023], [152.07045, 10746.669922], [153.07341, 5392.686035], [154.073502, 5780.07373], [154.086105, 157041.953125], [157.100845, 10811.373047], [158.080963, 30699.789062], [158.095123, 7499.647949], [159.116501, 34015.65625], [161.132019, 38745.222656], [163.111511, 27250.625], [163.148254, 22459.626953], [169.100586, 6583.327637], [171.116714, 8371.794922], [173.131973, 22167.880859], [174.0905, 7533.314453], [175.111633, 10559.827148], [175.147461, 41435.660156], [177.127075, 67197.890625], [183.116776, 7715.868652], [185.132263, 13964.171875], [187.148041, 16640.265625], [189.127289, 14982.526367], [189.163422, 13018.072266], [191.1427, 12390.256836], [197.132065, 6034.280273], [199.148514, 12604.249023], [201.163315, 27327.001953], [202.086243, 4849.810059], [211.147568, 13290.608398], [213.163101, 11197.786133], [215.179321, 15093.155273], [217.157608, 5983.536621], [225.163757, 7448.084473], [227.179428, 5497.36084], [229.159012, 8672.095703], [230.205002, 3863.953369], [232.831558, 3765.156982], [238.144135, 6419.144531], [239.179916, 10638.694336], [240.159882, 4901.24707], [241.195328, 4459.6875], [243.209702, 4209.334961], [252.158447, 5872.179199], [257.189789, 9613.126953], [297.257874, 4207.149902], [321.257599, 13711.793945], [334.120117, 5156.018555], [339.267792, 19992.525391], [414.299805, 12193.830078], [431.326141, 6186.115723], [442.333923, 3886.439209], [449.337585, 5308.418457], [537.520508, 4169.875977], [567.377991, 93355.320312], [585.389038, 752239.625], [586.393982, 12229.979492]], "ms2_explained_intensity": 0.707}, {"metadata": {"COMPOUND_NAME": "Leucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "580.432000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-18(2)14-25(30(39)40)34-21-10-12-31(4)20(15-21)16-26(35)29-23-8-7-22(32(23,5)13-11-24(29)31)19(3)6-9-27(36)33-17-28(37)38/h18-26,29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357687", "EXTRACTSCAN": "599", "SCANS": "259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "259", "FORMULA": "C32H54N2O6", "INCHIAUX": "HEUPXROVXOLUOR-JBBBHENGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0541-2925010000-8f5a2a2eb518d8b85338"}, "peaks": [[53.360939, 2831.955322], [53.487259, 2753.65918], [53.987122, 2466.517822], [55.26115, 2464.176758], [57.070461, 3917.116943], [60.861279, 2715.046875], [65.631523, 3084.977051], [76.036209, 3375.55249], [76.040039, 34561.84375], [81.070236, 9025.417969], [85.065308, 4974.935059], [91.054962, 4184.222168], [92.548889, 16859.796875], [92.55529, 6824.48291], [93.070374, 3474.615479], [95.085869, 4833.024902], [103.054527, 3236.160645], [104.062553, 3492.295166], [104.67907, 2672.227539], [105.034012, 3069.20874], [105.070236, 77718.460938], [107.086098, 6391.121094], [109.100578, 3032.446777], [112.040123, 3436.095459], [112.047737, 2931.239014], [112.075928, 6169.364258], [114.091339, 5486.065918], [119.085579, 4058.299072], [121.100868, 4802.673828], [130.064957, 14495.956055], [131.085419, 4918.185547], [132.081055, 15919.254883], [132.101944, 81128.898438], [133.060562, 14433.821289], [133.100998, 8307.783203], [135.11676, 4666.270996], [145.076263, 5255.464355], [145.101135, 5720.478516], [147.116501, 7293.790527], [149.13179, 5719.971191], [157.101242, 8269.152344], [158.096191, 5126.10791], [159.116623, 11662.723633], [161.132553, 5867.601562], [171.115768, 3825.838623], [173.132568, 4812.49707], [175.148087, 6068.243652], [177.126846, 5028.347168], [183.117035, 4239.584473], [185.131851, 4986.349121], [189.123413, 28936.902344], [199.146805, 4628.072754], [201.163315, 5470.801758], [202.085876, 7883.161133], [210.127563, 17561.845703], [211.147507, 4190.841309], [213.162888, 5947.256348], [216.838455, 2877.520996], [220.111206, 5899.73877], [227.179657, 5070.88916], [239.179993, 6541.013184], [240.138702, 7087.095703], [240.819305, 3130.647949], [241.194824, 5306.932617], [254.202057, 8929.397461], [255.210953, 5842.901855], [259.006744, 3398.124756], [295.239746, 4204.564941], [313.895233, 3297.897705], [321.257874, 28795.978516], [328.169556, 18051.851562], [337.251892, 6271.045898], [339.267578, 51488.988281], [341.2005, 25348.683594], [343.215271, 10057.197266], [352.284546, 3430.266602], [368.293213, 14457.800781], [396.289215, 76095.335938], [414.299652, 36579.59375], [527.387817, 15269.095703], [545.391663, 4070.005127], [580.3302, 28160.496094]], "ms2_explained_intensity": 0.9014}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "571.342000", "EXACTMASS": "570.334", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O7S/c1-18(5-8-25(33)30-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(15-19(28)16-24(27)32)31(4)13-14-39(36,37)38/h18-24,27,32H,5-17H2,1-4H3,(H,30,33)(H,34,35)(H,36,37,38)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357688", "EXTRACTSCAN": "600", "SCANS": "260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "260", "FORMULA": "C29H50N2O7S", "INCHIAUX": "CZHHZWCWTVYPKK-LGFANUIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-1900110000-7e87bf42aa84ef77d511"}, "peaks": [[50.895351, 2617.359375], [53.143761, 4518.984375], [55.054699, 4658.279785], [55.144791, 8248.904297], [56.779148, 2588.149658], [58.06551, 8026.395996], [59.68811, 3169.348389], [63.48167, 3983.815918], [63.490681, 8378.035156], [66.096443, 2784.078857], [67.054497, 5808.413574], [69.070198, 3033.607422], [72.189957, 2715.340576], [76.039993, 18531.822266], [79.054359, 6414.824219], [80.381157, 2850.305664], [81.070549, 17144.298828], [83.060516, 12145.015625], [91.054199, 11834.708984], [92.551064, 25227.074219], [93.070419, 23616.205078], [95.060837, 62528.628906], [95.085999, 20471.392578], [104.070572, 8961.211914], [105.070374, 28714.708984], [107.085869, 29805.96875], [109.101334, 18534.789062], [110.071129, 9289.605469], [112.087143, 110076.734375], [112.094803, 6184.862793], [117.07003, 4047.279297], [119.085747, 26431.220703], [121.101341, 29394.78125], [122.026588, 7057.481934], [123.11689, 6889.086426], [126.031357, 2913.792236], [131.085495, 12760.680664], [133.101151, 29858.917969], [134.059937, 7442.97168], [135.116913, 26362.359375], [140.03743, 435302.15625], [143.085236, 4327.916016], [144.080627, 8678.301758], [145.101349, 21782.189453], [147.11673, 32107.738281], [149.096451, 4946.469727], [149.13208, 22306.939453], [151.111877, 3866.220703], [156.065475, 4050.364502], [156.076996, 6538.124023], [157.100845, 10685.350586], [158.081512, 17141.798828], [158.092697, 4082.04248], [159.116882, 27181.222656], [161.132156, 30568.935547], [163.111954, 18439.621094], [163.148117, 10662.740234], [169.100922, 6902.651855], [171.117386, 6627.256836], [173.132919, 11590.566406], [174.091278, 6490.358398], [175.111984, 14930.87207], [175.147446, 20204.693359], [177.127045, 24637.826172], [177.138382, 2828.970703], [178.054138, 12429.410156], [180.065582, 6793.053223], [183.117294, 5189.679199], [185.132965, 10368.569336], [187.149078, 10823.401367], [189.128265, 12375.643555], [189.164093, 6560.63916], [190.097824, 3193.175537], [191.142883, 4658.80127], [197.092575, 13674.541992], [197.132416, 5661.077637], [198.112976, 3617.962402], [199.149017, 12391.249023], [201.163208, 23242.443359], [203.143158, 3406.662109], [211.148972, 9681.667969], [213.163666, 6457.914551], [215.17926, 15181.821289], [217.160278, 3328.163086], [225.165085, 4535.813965], [229.15918, 5370.805664], [229.196426, 6386.602051], [239.180328, 7845.476074], [241.195633, 4032.155762], [250.146851, 3251.412598], [264.161835, 3753.410889], [267.727325, 3449.140381], [277.400238, 3152.597656], [285.066376, 3529.162109], [319.969696, 3208.535645], [321.260254, 13680.421875], [339.268188, 16652.525391], [387.518188, 3461.040039], [414.30072, 21386.662109], [435.093567, 3565.514893], [478.297852, 60362.433594], [496.309082, 109820.289062], [514.321045, 28172.222656], [525.386414, 29913.013672], [553.327087, 40902.285156], [553.413025, 3897.196289], [571.363708, 15595.59082], [571.429382, 123402.695312]], "ms2_explained_intensity": 0.8187}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "571.340000", "EXACTMASS": "570.334", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O7S/c1-18(5-8-25(33)30-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(15-19(28)16-24(27)32)31(4)13-14-39(36,37)38/h18-24,27,32H,5-17H2,1-4H3,(H,30,33)(H,34,35)(H,36,37,38)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357689", "EXTRACTSCAN": "601", "SCANS": "261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "261", "FORMULA": "C29H50N2O7S", "INCHIAUX": "CZHHZWCWTVYPKK-LGFANUIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-002g-1910510000-7e6ff52d224fc908625f"}, "peaks": [[51.142799, 25729.140625], [53.144131, 58737.519531], [53.63625, 10432.175781], [55.055099, 12554.805664], [55.14534, 49461.566406], [58.065811, 35911.601562], [61.48085, 15468.212891], [63.482151, 15823.285156], [67.055054, 23690.708984], [76.040024, 72256.929688], [76.043587, 10640.352539], [79.054764, 37200.335938], [81.070518, 92349.289062], [83.086052, 27490.544922], [85.065376, 22587.941406], [90.175163, 12568.602539], [91.054893, 37987.703125], [92.552139, 103881.632812], [93.070297, 112901.5], [95.086014, 94561.8125], [95.585854, 12858.427734], [97.525284, 12782.405273], [105.070374, 103259.0], [107.085732, 157184.640625], [109.101692, 70822.976562], [112.076027, 17656.503906], [117.070099, 23011.125], [119.085777, 134160.078125], [121.064873, 23960.765625], [121.101387, 132776.8125], [122.02697, 21168.927734], [122.067932, 15939.368164], [123.11644, 29756.050781], [125.095703, 17999.228516], [131.085434, 54415.425781], [133.101379, 146164.609375], [134.189529, 12879.242188], [135.116592, 135352.78125], [138.090881, 16800.201172], [140.037476, 1440276.0], [140.04895, 24306.326172], [143.085403, 34350.53125], [145.101181, 78370.445312], [147.116959, 165520.703125], [149.09584, 17806.191406], [149.132339, 113030.429688], [151.111191, 21965.783203], [152.070282, 41601.84375], [156.065689, 14516.847656], [157.101501, 25358.162109], [158.0811, 51601.285156], [159.116669, 152756.140625], [161.132248, 126456.320312], [163.111389, 62559.445312], [163.147949, 48043.925781], [169.101562, 22274.916016], [170.376373, 13862.583984], [171.116394, 23676.443359], [173.132858, 75616.578125], [175.111465, 56241.425781], [175.148163, 101332.96875], [177.127075, 128925.84375], [178.052734, 22292.220703], [181.04837, 34684.546875], [182.489655, 13676.854492], [183.116638, 25605.341797], [185.13237, 49564.984375], [187.148254, 50263.824219], [189.127319, 43910.480469], [189.16394, 48079.546875], [191.142975, 23005.058594], [195.117294, 15839.396484], [197.131943, 21335.126953], [198.075974, 54915.910156], [199.148346, 62233.398438], [201.163773, 144220.765625], [203.178619, 16827.708984], [211.148056, 54621.691406], [213.163834, 44654.121094], [213.359711, 14351.908203], [215.180145, 74129.195312], [217.158981, 31500.167969], [225.164047, 32012.621094], [227.179947, 22072.458984], [229.158188, 39350.625], [229.195068, 26586.615234], [231.174576, 19509.673828], [239.178604, 48073.453125], [241.195526, 21112.564453], [251.179077, 19807.59375], [253.196213, 21162.601562], [254.203033, 15501.061523], [257.189178, 24957.632812], [265.195343, 28604.34375], [279.210907, 20488.441406], [321.257904, 153193.171875], [339.267303, 76115.367188], [368.226196, 22690.302734], [460.287231, 449212.53125], [478.298157, 1234765.625], [478.352509, 21948.894531], [479.301208, 17405.591797], [496.30896, 883429.8125], [496.373535, 15673.076172], [507.324615, 88246.320312], [525.332642, 54357.398438], [535.319946, 190716.328125], [553.329285, 387927.375], [571.327759, 192353.515625]], "ms2_explained_intensity": 0.9325}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "588.367000", "EXACTMASS": "570.334", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O7S/c1-18(5-8-25(33)30-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(15-19(28)16-24(27)32)31(4)13-14-39(36,37)38/h18-24,27,32H,5-17H2,1-4H3,(H,30,33)(H,34,35)(H,36,37,38)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357690", "EXTRACTSCAN": "602", "SCANS": "262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "262", "FORMULA": "C29H50N2O7S", "INCHIAUX": "CZHHZWCWTVYPKK-LGFANUIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-006x-1910130000-31ca52907a7930f61e04"}, "peaks": [[53.14407, 3039.141846], [54.632332, 2905.421875], [55.145142, 6807.95459], [58.0658, 10992.993164], [58.06847, 2878.014404], [61.480831, 6138.686523], [63.48217, 22310.507812], [67.054817, 4266.562012], [76.040077, 21966.390625], [79.054703, 7851.739746], [81.070442, 18945.841797], [83.086243, 4420.338867], [85.064987, 4006.688232], [91.054527, 10144.369141], [92.552818, 18399.253906], [93.070251, 23464.398438], [95.060921, 5459.609375], [95.085876, 25909.085938], [105.070183, 31768.240234], [107.085747, 38988.894531], [109.101479, 11378.441406], [111.080017, 3748.957031], [112.087349, 8268.369141], [117.06971, 4725.259277], [119.085587, 22203.732422], [121.065453, 3349.429199], [121.101334, 31948.076172], [122.027443, 8937.378906], [123.116913, 6547.308105], [125.096809, 3778.484131], [131.085297, 14047.768555], [133.101135, 33375.175781], [135.116516, 28206.525391], [137.095871, 3448.108398], [138.090805, 4148.480957], [140.037415, 737579.25], [143.085419, 5250.481934], [144.079971, 4299.952148], [145.101242, 25870.154297], [147.116638, 45603.851562], [149.096176, 4836.819824], [149.132538, 41997.625], [155.085892, 3666.344971], [156.06485, 6567.646484], [156.076569, 3559.200439], [157.10112, 11398.991211], [158.080933, 31651.957031], [158.656067, 3429.329834], [159.116348, 33488.1875], [161.132263, 41066.738281], [163.111267, 21031.15625], [163.147644, 17396.441406], [169.101089, 5196.835449], [171.116623, 8937.260742], [173.132172, 12444.208984], [174.090958, 14066.112305], [175.11142, 11467.709961], [175.147736, 39239.421875], [177.127106, 37824.832031], [183.116867, 9198.24707], [185.132477, 17386.154297], [187.147156, 15967.333984], [189.127396, 10209.607422], [189.163666, 15301.65332], [191.142548, 11164.322266], [197.132309, 5130.031738], [198.112549, 4116.885742], [199.147949, 11903.026367], [201.163651, 37658.203125], [203.144012, 5662.227051], [203.17923, 6018.333496], [211.147614, 17418.089844], [213.163803, 14672.413086], [215.143387, 4833.383301], [215.178772, 20208.542969], [217.157959, 4478.135742], [217.19577, 3679.313965], [225.16275, 9439.932617], [227.179108, 5872.350098], [229.158188, 10982.863281], [229.194901, 8162.044434], [231.172684, 3664.711182], [238.142929, 6741.001465], [239.179062, 11798.805664], [241.195282, 3705.438477], [243.209702, 4230.186035], [250.143723, 3695.203857], [252.158279, 8158.311523], [257.18869, 7819.003906], [265.194611, 4261.272949], [279.210541, 4991.089844], [282.282715, 4023.959961], [297.256165, 3515.175293], [306.884857, 3729.744141], [311.273132, 4454.375], [321.257141, 36222.113281], [339.267395, 32855.449219], [414.300079, 50042.746094], [460.289154, 15926.033203], [478.22879, 3955.463867], [478.297882, 74451.375], [496.235596, 7178.600098], [496.308502, 158237.203125], [514.319519, 35408.261719], [525.33606, 35336.699219], [553.330505, 112463.039062], [557.32019, 6731.974121], [571.340149, 421425.3125], [571.407532, 6142.293457], [572.34314, 6840.789062], [588.327637, 19089.423828]], "ms2_explained_intensity": 0.9534}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "588.366000", "EXACTMASS": "570.334", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O7S/c1-18(5-8-25(33)30-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(15-19(28)16-24(27)32)31(4)13-14-39(36,37)38/h18-24,27,32H,5-17H2,1-4H3,(H,30,33)(H,34,35)(H,36,37,38)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357691", "EXTRACTSCAN": "603", "SCANS": "263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "263", "FORMULA": "C29H50N2O7S", "INCHIAUX": "CZHHZWCWTVYPKK-LGFANUIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0ffy-1910550000-11bfb6dba510d23ef677"}, "peaks": [[53.144131, 28633.939453], [55.14502, 14908.164062], [58.065929, 7911.199219], [60.38176, 6595.535156], [61.480869, 19433.132812], [63.482159, 23250.025391], [67.054893, 8966.357422], [71.920326, 7369.571777], [76.039886, 41058.296875], [79.054779, 17162.861328], [81.070473, 40501.875], [83.086113, 9912.236328], [84.772903, 7366.77002], [85.064636, 7413.689453], [91.054733, 14221.392578], [92.110329, 6956.971191], [92.548737, 18178.451172], [92.55471, 18818.125], [93.070122, 35839.496094], [95.085907, 46585.929688], [105.070343, 42240.351562], [105.696114, 7056.103516], [107.085922, 66034.710938], [109.101723, 38352.714844], [112.076187, 9522.74707], [115.588249, 7327.476562], [117.069649, 8047.39209], [119.085609, 59965.507812], [120.776138, 6863.172852], [121.101097, 65326.246094], [122.027023, 8148.588867], [123.080231, 9579.130859], [123.116699, 10923.730469], [124.929199, 7938.96582], [131.085739, 19312.056641], [133.100983, 78398.585938], [135.116882, 53456.457031], [137.059433, 28001.960938], [137.095291, 10780.042969], [138.062805, 23152.699219], [139.065262, 12370.255859], [140.037476, 730379.3125], [140.045563, 14466.015625], [140.048676, 16147.774414], [143.085205, 15513.751953], [144.08107, 10191.118164], [145.100662, 38900.789062], [147.116486, 69292.945312], [149.13237, 52540.421875], [157.101013, 20828.429688], [158.08046, 38211.546875], [159.116837, 61851.894531], [161.132034, 47137.109375], [163.111496, 28781.007812], [163.148209, 26099.0], [169.100586, 15678.768555], [171.116913, 19030.310547], [173.131943, 37141.566406], [175.111481, 13952.03125], [175.147446, 40342.957031], [177.127014, 55998.457031], [177.163208, 11081.220703], [178.053314, 17641.677734], [183.116562, 13751.266602], [185.132339, 27278.898438], [187.148026, 17009.371094], [189.127045, 17059.771484], [189.163467, 29774.722656], [191.143707, 10374.958984], [199.148285, 16411.513672], [200.155441, 8681.745117], [201.163712, 80066.46875], [203.143463, 12747.075195], [203.179642, 9665.371094], [211.147476, 22329.056641], [213.163727, 30213.486328], [215.179092, 41455.539062], [217.160828, 10261.06543], [225.163742, 15814.957031], [227.179276, 14449.831055], [229.158768, 14855.045898], [229.196014, 16079.801758], [239.17981, 38760.285156], [241.1931, 9972.40625], [243.175186, 10609.768555], [251.177917, 11711.635742], [253.194672, 8554.232422], [257.188568, 13020.25293], [279.208771, 8058.652832], [321.256561, 91269.21875], [339.267944, 33717.398438], [368.223633, 9230.241211], [389.583069, 8493.037109], [390.212891, 9237.84375], [414.303375, 12259.375977], [460.28717, 210584.1875], [478.227203, 17709.761719], [478.297821, 565609.3125], [496.30838, 435832.5], [497.313507, 9609.944336], [507.325378, 51404.335938], [514.31543, 10292.665039], [525.332947, 51599.917969], [529.540405, 10698.84668], [535.318726, 122222.53125], [553.329895, 400986.875], [570.384033, 16359.291016], [571.340271, 409057.75], [571.408386, 6948.844727], [571.432617, 9344.344727], [588.397888, 132763.484375]], "ms2_explained_intensity": 0.9295}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.379000", "EXACTMASS": "592.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H52N2O8/c1-17(6-9-26(37)33-16-27(38)39)22-7-8-23-28-24(11-13-32(22,23)5)31(4)12-10-21(14-20(31)15-25(28)36)34-29(30(40)41)18(2)42-19(3)35/h17-18,20-25,28-29,34,36H,6-16H2,1-5H3,(H,33,37)(H,38,39)(H,40,41)/t17-,18-,20+,21?,22-,23+,24+,25-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357692", "EXTRACTSCAN": "604", "SCANS": "264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "264", "FORMULA": "C32H52N2O8", "INCHIAUX": "SYRXWXBAAUNKKD-LKZAMDHHSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03dl-1910010000-0394011acdfdaeef928b"}, "peaks": [[55.05508, 28612.580078], [56.050331, 86343.828125], [65.930923, 34683.933594], [67.054878, 36586.863281], [68.139236, 14448.125977], [70.254822, 12432.496094], [74.060669, 40361.363281], [76.039978, 205474.3125], [79.054779, 33767.753906], [81.070511, 144707.0], [83.085991, 46511.753906], [85.065071, 20013.580078], [87.602074, 14350.702148], [91.054672, 56646.566406], [92.548752, 38646.128906], [92.554977, 45093.492188], [93.070282, 142915.09375], [95.08593, 173218.671875], [98.060432, 18507.246094], [102.048431, 28592.179688], [102.055267, 806741.0], [105.070084, 134507.78125], [107.08567, 227104.96875], [109.101517, 75860.960938], [111.081398, 14887.945312], [112.076248, 23412.777344], [114.055061, 15144.162109], [116.070824, 68409.664062], [117.069763, 33645.171875], [119.085747, 185711.203125], [120.065697, 184354.0], [121.101341, 186933.875], [123.117264, 21354.472656], [125.096336, 32386.228516], [131.085556, 91746.9375], [133.101151, 244084.25], [135.116684, 193092.515625], [137.096573, 28667.638672], [143.08577, 47344.972656], [144.065338, 421310.96875], [145.101227, 137278.015625], [147.116653, 294053.9375], [149.096329, 24222.380859], [149.13237, 262520.25], [151.111603, 21593.533203], [156.06575, 27906.541016], [157.101517, 62645.21875], [158.080902, 249916.90625], [159.116623, 180804.65625], [161.132156, 243453.25], [162.019348, 40195.429688], [162.061768, 33600.089844], [162.064377, 19887.470703], [162.075821, 1312130.625], [163.111404, 126338.46875], [163.147964, 110558.820312], [165.127762, 26261.814453], [169.1017, 29172.208984], [170.239578, 13655.161133], [171.117004, 52059.808594], [172.09613, 17532.824219], [173.132355, 80412.898438], [175.111816, 62932.417969], [175.147812, 235550.921875], [177.127197, 221106.734375], [182.25119, 15874.319336], [183.117188, 40720.734375], [185.132538, 49741.882812], [187.111069, 15163.170898], [187.134033, 17557.298828], [187.147552, 72301.1875], [189.127213, 91228.640625], [189.163361, 98927.21875], [191.143616, 62320.042969], [197.132538, 33830.085938], [199.148438, 59211.589844], [201.163452, 231264.4375], [203.142532, 36865.277344], [203.180054, 31530.9375], [211.14772, 79243.625], [213.163956, 69528.453125], [214.904556, 15415.685547], [215.179031, 171375.78125], [217.158859, 45530.109375], [224.127563, 14875.898438], [225.163681, 56043.953125], [227.17926, 43327.832031], [229.158936, 51829.878906], [229.19548, 29624.6875], [231.174362, 31727.005859], [238.14325, 79455.96875], [239.180527, 37555.273438], [240.160767, 19828.230469], [241.194901, 29417.484375], [243.174469, 41213.097656], [243.210663, 33762.753906], [250.144547, 22493.228516], [252.159088, 88372.304688], [257.189972, 81079.914062], [264.160461, 50779.636719], [265.195709, 24520.273438], [266.175354, 24268.285156], [278.176331, 21459.414062], [283.483459, 16766.791016], [292.190765, 21187.408203], [297.258453, 30627.529297], [304.191681, 31663.837891], [306.207825, 18851.316406], [318.206818, 21866.859375], [321.257294, 211445.390625], [332.222809, 49667.589844], [339.267487, 317703.34375], [414.299805, 523781.84375], [533.356445, 36614.351562], [547.362427, 20340.419922], [575.368774, 117040.734375], [593.379517, 790256.625]], "ms2_explained_intensity": 0.9039}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.379000", "EXACTMASS": "592.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H52N2O8/c1-17(6-9-26(37)33-16-27(38)39)22-7-8-23-28-24(11-13-32(22,23)5)31(4)12-10-21(14-20(31)15-25(28)36)34-29(30(40)41)18(2)42-19(3)35/h17-18,20-25,28-29,34,36H,6-16H2,1-5H3,(H,33,37)(H,38,39)(H,40,41)/t17-,18-,20+,21?,22-,23+,24+,25-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357693", "EXTRACTSCAN": "605", "SCANS": "265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "265", "FORMULA": "C32H52N2O8", "INCHIAUX": "SYRXWXBAAUNKKD-LKZAMDHHSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-1931200000-6708534d71e6ab6ad656"}, "peaks": [[51.152191, 2567.650391], [55.055, 4826.611816], [64.029739, 3275.999756], [67.054832, 9286.53418], [76.035667, 4330.723633], [76.03997, 68861.84375], [79.054672, 11937.263672], [81.070374, 31018.451172], [83.085922, 7967.996094], [85.065292, 11964.663086], [91.054733, 13816.625], [92.548607, 14060.68457], [92.555122, 9747.848633], [93.070358, 36049.460938], [93.986237, 3880.130371], [95.085983, 42157.105469], [97.101433, 3636.29834], [102.055199, 19307.746094], [105.070107, 44674.960938], [107.085793, 50313.867188], [109.065193, 4877.245117], [109.101387, 35999.980469], [112.075447, 5750.483398], [116.143593, 14663.325195], [117.070061, 6203.619629], [119.085571, 50694.117188], [121.10112, 47159.882812], [122.096687, 5850.632812], [123.116913, 9770.78125], [125.096123, 6461.750488], [129.069351, 4320.446289], [130.050323, 6416.141113], [130.065063, 53524.34375], [131.085602, 29838.613281], [132.080673, 27991.392578], [133.100998, 58694.480469], [135.116776, 61021.503906], [137.095642, 9797.548828], [137.132355, 3668.322998], [138.0914, 3841.101807], [143.085571, 14302.107422], [144.080658, 7494.678223], [145.100937, 50932.359375], [147.116714, 58722.808594], [148.060486, 19946.537109], [149.095978, 8469.109375], [149.132355, 50107.320312], [151.112473, 4957.148926], [155.085419, 7383.399902], [156.065674, 7777.711914], [157.101135, 17697.605469], [158.060577, 21511.210938], [158.081039, 74860.875], [158.096252, 25510.328125], [159.116714, 60401.191406], [160.074982, 4906.955566], [161.096359, 4087.977295], [161.132355, 70439.546875], [163.111557, 29933.988281], [163.147797, 26294.205078], [169.101562, 16516.337891], [171.11676, 16338.609375], [172.096954, 8028.004395], [173.095795, 4979.09668], [173.132156, 29315.537109], [175.111557, 20594.884766], [175.147919, 66539.289062], [176.070511, 5278.163086], [177.126953, 42466.332031], [177.163071, 4195.98291], [178.563248, 3367.866211], [180.139542, 4010.477295], [183.116974, 11196.03418], [183.371033, 3936.791504], [185.13237, 28647.333984], [186.113068, 4469.585938], [187.148209, 30569.5625], [189.126892, 19070.302734], [189.163284, 46473.695312], [190.904755, 3895.963379], [191.142548, 11712.126953], [197.132492, 12821.408203], [198.184753, 17550.650391], [199.148041, 30809.457031], [200.128922, 3471.059814], [201.163513, 130570.828125], [202.085938, 35864.96875], [203.143188, 13376.571289], [203.179581, 17598.884766], [204.101837, 25893.130859], [211.147385, 25481.697266], [212.127853, 9830.696289], [213.162537, 19016.132812], [215.142517, 3810.110352], [215.17926, 69804.65625], [217.158554, 10411.102539], [217.194397, 6336.422852], [224.12851, 5659.491699], [225.163834, 16206.661133], [226.143509, 7909.896484], [227.179398, 12145.25], [229.158127, 21582.632812], [229.194122, 16516.394531], [231.174149, 6480.784668], [238.143936, 24101.472656], [239.179184, 22257.0], [241.194244, 9466.773438], [243.174362, 12059.374023], [243.210526, 15202.996094], [250.142715, 6289.191406], [252.158737, 22900.103516], [253.19397, 6821.381836], [254.201996, 7264.39209], [257.18927, 17143.962891], [261.603302, 3686.902832], [263.182953, 3819.46582], [264.15976, 12833.850586], [265.19516, 13075.800781], [266.175385, 11283.379883], [278.175598, 9508.87207], [280.190002, 4158.180664], [283.204498, 4325.812012], [292.18988, 11454.231445], [297.256989, 10966.318359], [304.19046, 12574.089844], [306.206238, 6255.45752], [318.20517, 7187.226562], [321.256866, 97803.171875], [332.221191, 14769.823242], [339.226318, 5933.734375], [339.2677, 152643.0], [342.909485, 4176.936035], [396.290741, 3717.19165], [414.299713, 454518.65625], [446.326141, 10640.526367], [454.403442, 25068.365234], [472.414062, 7502.604004], [485.354034, 5391.489746], [503.362213, 9261.163086], [513.384583, 5223.912109], [531.398315, 4572.337891], [575.387573, 7766.710938], [575.48999, 8340.59082], [593.408447, 3650.356689], [593.502625, 69598.742188], [593.661377, 6262.592773]], "ms2_explained_intensity": 0.9468}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.376000", "EXACTMASS": "592.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H52N2O8/c1-17(6-9-26(37)33-16-27(38)39)22-7-8-23-28-24(11-13-32(22,23)5)31(4)12-10-21(14-20(31)15-25(28)36)34-29(30(40)41)18(2)42-19(3)35/h17-18,20-25,28-29,34,36H,6-16H2,1-5H3,(H,33,37)(H,38,39)(H,40,41)/t17-,18-,20+,21?,22-,23+,24+,25-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357694", "EXTRACTSCAN": "606", "SCANS": "266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "266", "FORMULA": "C32H52N2O8", "INCHIAUX": "SYRXWXBAAUNKKD-LKZAMDHHSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-1910020000-f9c7bf106983beb8772f"}, "peaks": [[51.370762, 34398.554688], [55.01849, 44265.425781], [55.054909, 79778.65625], [56.050098, 43417.886719], [61.343719, 26896.642578], [61.486401, 24069.972656], [63.92952, 28089.820312], [65.930801, 48241.417969], [65.934624, 393604.65625], [67.054741, 132423.375], [69.070534, 48615.105469], [70.065804, 199151.59375], [74.060516, 28343.521484], [76.035744, 42302.328125], [76.039917, 592449.25], [79.05468, 120754.15625], [81.066071, 42761.707031], [81.070427, 443310.59375], [82.073624, 71149.25], [82.607948, 29985.300781], [83.085823, 86883.28125], [85.065163, 71885.039062], [91.054733, 186275.078125], [92.057999, 53267.304688], [92.552551, 206413.125], [93.070374, 417693.96875], [94.07357, 67832.710938], [95.085953, 513039.71875], [96.088943, 92703.796875], [97.064903, 43275.054688], [97.101173, 43562.351562], [102.055267, 545587.875], [105.070137, 453916.15625], [106.073402, 84594.265625], [107.085732, 677982.1875], [108.089058, 155733.84375], [109.065247, 56410.957031], [109.101341, 257277.640625], [110.104568, 40643.050781], [112.075623, 35123.777344], [117.070053, 247979.328125], [118.065666, 56695.972656], [118.073189, 56337.144531], [119.085617, 628736.25], [120.065338, 60372.917969], [120.088928, 133634.4375], [121.101257, 600089.9375], [122.104332, 165063.578125], [123.080498, 73705.367188], [123.116577, 74216.757812], [125.096443, 54554.914062], [131.085556, 193254.15625], [132.080414, 115100.492188], [132.08931, 47141.167969], [133.084763, 37108.832031], [133.100983, 711479.875], [134.104752, 207739.5], [135.080124, 53792.105469], [135.11676, 647529.8125], [136.120544, 147900.5625], [137.095688, 47975.816406], [138.940018, 27886.115234], [140.021606, 30098.96875], [143.072479, 111628.476562], [143.084991, 156894.78125], [144.057007, 55994.980469], [144.062531, 96858.929688], [144.080612, 11293726.0], [144.104218, 82925.734375], [145.084076, 4206194.0], [145.100281, 341393.96875], [146.10463, 98563.710938], [147.11673, 677185.375], [148.119598, 254552.828125], [149.096069, 77099.554688], [149.132263, 623212.625], [150.13533, 162594.9375], [151.111694, 80677.710938], [155.085571, 43706.722656], [156.065369, 127062.523438], [157.10083, 191750.734375], [158.081039, 574557.1875], [158.104431, 46443.503906], [159.084152, 107387.445312], [159.116638, 582396.6875], [160.119766, 200351.5], [161.095566, 56231.792969], [161.107178, 949762.4375], [161.132202, 717447.8125], [162.075943, 519520.96875], [162.110703, 392518.5625], [162.122162, 46251.0], [162.124695, 34097.363281], [162.134949, 214374.625], [163.111526, 432489.78125], [163.147964, 231110.390625], [164.115356, 92115.078125], [164.151611, 75578.742188], [165.127945, 43266.929688], [169.101074, 97867.273438], [171.116608, 121667.882812], [172.119965, 63134.179688], [173.13205, 249615.609375], [174.135544, 91396.007812], [175.111496, 178189.03125], [175.147827, 456653.3125], [176.114853, 45145.175781], [176.151276, 221478.171875], [177.127213, 706084.125], [177.163086, 44674.46875], [178.130615, 258408.484375], [178.16713, 30930.626953], [183.116928, 93217.96875], [184.09697, 36078.144531], [185.132095, 197053.5625], [186.136215, 88259.890625], [187.113083, 47973.230469], [187.1483, 177474.734375], [188.151932, 70799.984375], [189.127319, 160754.640625], [189.162781, 153297.171875], [190.130386, 45601.707031], [190.167297, 104566.273438], [191.14328, 132779.046875], [192.146988, 49253.457031], [197.132996, 73377.992188], [198.136154, 44892.722656], [199.148071, 215856.6875], [200.151672, 81928.34375], [201.163559, 414718.9375], [202.167099, 166125.953125], [203.142563, 61393.058594], [203.179474, 38928.460938], [204.14769, 35404.046875], [211.147247, 160967.046875], [212.129471, 44323.128906], [212.151505, 129133.304688], [213.163132, 143877.234375], [214.167297, 96620.53125], [215.179001, 252491.328125], [216.182816, 133731.140625], [217.158569, 44992.074219], [218.162994, 41227.398438], [225.163376, 130970.578125], [226.166428, 45171.152344], [227.179855, 104444.765625], [228.182877, 39774.878906], [229.158844, 103696.921875], [229.19426, 56156.453125], [230.161758, 84476.085938], [231.174438, 57343.378906], [238.144073, 135424.984375], [239.147354, 63291.613281], [239.179199, 106427.898438], [240.183121, 80293.117188], [241.194626, 63900.351562], [243.174667, 47988.898438], [243.211609, 68202.304688], [244.177032, 48968.140625], [244.215042, 34355.496094], [250.143967, 70659.101562], [252.159729, 174325.0], [253.162048, 45085.128906], [255.210815, 36921.675781], [257.190765, 97288.429688], [258.192047, 59728.671875], [264.159332, 61697.496094], [265.164551, 65423.507812], [266.174103, 62690.460938], [266.282501, 38447.320312], [292.192047, 37559.679688], [297.256897, 32780.9375], [298.258606, 39638.382812], [306.206268, 37695.023438], [320.247009, 47568.855469], [321.256683, 203657.421875], [322.26001, 188193.03125], [332.22113, 55592.734375], [338.256012, 61703.164062], [339.268158, 298750.5625], [340.271088, 288042.75], [355.71698, 34277.457031], [369.299408, 33263.234375], [412.29068, 32857.300781], [413.289856, 95666.226562], [414.299683, 305195.65625], [415.302979, 504374.84375], [443.326172, 445418.875], [444.266205, 48267.957031], [444.329102, 1285492.375], [450.338196, 31735.015625], [461.336639, 258370.234375], [462.274963, 24486.380859], [462.339478, 757945.0625], [462.400177, 52459.824219], [508.65036, 34924.421875], [515.345703, 262605.9375], [533.354858, 75961.976562], [557.358093, 62756.0625], [575.368103, 437356.8125], [593.413879, 7068311.5], [594.411926, 82920.820312], [618.036316, 30432.707031]], "ms2_explained_intensity": 0.7448}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.379000", "EXACTMASS": "592.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H52N2O8/c1-17(6-9-26(37)33-16-27(38)39)22-7-8-23-28-24(11-13-32(22,23)5)31(4)12-10-21(14-20(31)15-25(28)36)34-29(30(40)41)18(2)42-19(3)35/h17-18,20-25,28-29,34,36H,6-16H2,1-5H3,(H,33,37)(H,38,39)(H,40,41)/t17-,18-,20+,21?,22-,23+,24+,25-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357695", "EXTRACTSCAN": "607", "SCANS": "267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "267", "FORMULA": "C32H52N2O8", "INCHIAUX": "SYRXWXBAAUNKKD-LKZAMDHHSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01ox-1910020000-1ebcad5a41fa45ba4989"}, "peaks": [[50.068161, 5800.850586], [55.055069, 17468.929688], [56.05027, 57696.328125], [56.62624, 6105.462891], [65.930977, 39066.261719], [67.05481, 18574.679688], [68.1959, 6739.343262], [69.070602, 15467.764648], [74.060768, 34005.125], [76.039963, 126722.84375], [79.054817, 34173.34375], [80.29174, 6992.291992], [81.070457, 92219.59375], [83.049637, 8555.28418], [83.086288, 33385.625], [84.044853, 10091.478516], [84.956017, 7577.442383], [85.065422, 14020.042969], [86.060417, 8041.731934], [87.499413, 5943.547363], [91.054733, 36098.496094], [92.15432, 6942.544922], [92.552612, 43592.402344], [93.070374, 89993.890625], [95.050003, 9458.580078], [95.085907, 110348.4375], [98.060257, 9002.868164], [102.05529, 502183.625], [102.062302, 12724.272461], [104.828537, 6722.021973], [105.070267, 89732.046875], [107.085777, 129358.820312], [109.101463, 69702.234375], [111.081009, 7894.179688], [115.927452, 6313.927734], [116.070877, 25796.515625], [117.07, 15746.035156], [119.085617, 123851.0625], [120.065598, 102864.3125], [121.06501, 6912.888184], [121.101181, 124886.726562], [123.080788, 25963.142578], [123.116837, 14244.838867], [124.143242, 6192.192383], [125.096687, 7596.719727], [129.07045, 12983.121094], [131.085297, 55956.574219], [132.065399, 30478.527344], [133.101074, 147641.859375], [135.116821, 120307.28125], [135.126419, 13530.291992], [137.096451, 9770.548828], [142.078476, 7533.821777], [143.085373, 41746.828125], [144.065399, 186800.328125], [144.080688, 16094.347656], [145.100967, 87518.523438], [147.079575, 9299.933594], [147.11676, 191141.859375], [149.096146, 21873.78125], [149.13237, 99180.757812], [151.111481, 7308.758789], [155.085098, 13585.308594], [156.065979, 32839.984375], [157.100876, 44253.257812], [158.080963, 139970.40625], [159.116623, 143686.296875], [161.096191, 8904.072266], [161.132233, 156432.703125], [162.01947, 17318.40625], [162.061859, 8667.30957], [162.06543, 7831.800293], [162.075851, 510061.0625], [162.08992, 14369.25293], [163.111389, 78112.945312], [163.147781, 70650.929688], [165.127243, 11170.258789], [169.101227, 41270.921875], [171.11673, 36793.109375], [172.09726, 10561.37207], [173.132385, 55532.808594], [174.091766, 7155.456055], [175.111557, 76645.78125], [175.147842, 131243.5625], [177.127136, 112312.953125], [177.163589, 6967.15625], [183.116409, 33242.164062], [184.097336, 11192.40332], [185.132187, 56250.921875], [187.111603, 8387.102539], [187.147949, 53665.234375], [189.127182, 68516.734375], [189.16301, 38331.164062], [191.143188, 24960.876953], [197.131897, 32459.464844], [199.147736, 50302.914062], [201.163559, 126179.109375], [203.143143, 26725.847656], [203.179916, 13042.688477], [205.15918, 10902.222656], [211.14769, 53383.449219], [212.12825, 22340.160156], [213.163315, 35475.351562], [215.143738, 11156.257812], [215.178894, 77380.21875], [217.158951, 25776.767578], [217.194351, 10867.944336], [224.128403, 10961.260742], [225.163528, 32980.585938], [226.14444, 11019.701172], [227.17955, 25681.203125], [229.158478, 46772.792969], [229.195923, 25008.197266], [229.23204, 7456.476562], [231.174591, 21673.398438], [238.143799, 31698.515625], [239.179153, 52190.457031], [240.159424, 8987.929688], [241.195297, 10299.858398], [243.174225, 19057.037109], [243.210815, 26586.271484], [250.143158, 19799.515625], [251.180176, 9330.134766], [252.160873, 35949.09375], [257.189178, 40945.285156], [264.159485, 25654.205078], [266.175537, 13517.72168], [269.186981, 7127.303711], [278.174835, 15423.063477], [295.244476, 7230.508789], [297.226807, 7936.126465], [297.258179, 26306.498047], [304.190674, 24244.810547], [321.257141, 107098.515625], [321.291382, 11259.820312], [332.221802, 19630.496094], [339.2677, 173989.015625], [339.306183, 9524.977539], [357.280426, 11220.317383], [414.300018, 140222.40625], [414.353699, 11429.475586], [515.348511, 23734.292969], [533.357971, 109910.75], [547.374634, 8370.049805], [575.368835, 69882.289062], [593.378418, 826797.875]], "ms2_explained_intensity": 0.8561}, {"metadata": {"COMPOUND_NAME": "O-succinyl homoserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "651.384000", "EXACTMASS": "650.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H54N2O10/c1-19(4-7-27(38)35-18-29(41)42)22-5-6-23-31-24(11-14-34(22,23)3)33(2)13-10-21(16-20(33)17-26(31)37)36-25(32(44)45)12-15-46-30(43)9-8-28(39)40/h19-26,31,36-37H,4-18H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H,44,45)/t19-,20+,21?,22-,23+,24+,25+,26-,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357696", "EXTRACTSCAN": "608", "SCANS": "268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "268", "FORMULA": "C34H54N2O10", "INCHIAUX": "RGSNOKYUCCOMPF-XEAFQEARSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0fl0-2930003000-68fdda8caf2b77718407"}, "peaks": [[51.337681, 3937.886963], [55.018761, 3894.803467], [55.055038, 6729.96582], [56.050098, 18179.3125], [67.054871, 15945.390625], [70.374802, 22287.623047], [72.375999, 19185.833984], [74.024338, 9997.352539], [74.060753, 56168.53125], [76.039993, 43904.3125], [79.054802, 19863.160156], [81.070534, 51912.925781], [83.085922, 11621.210938], [83.216316, 4773.758301], [84.044617, 5005.680176], [85.028542, 4800.830566], [91.05481, 15511.050781], [92.553787, 27663.546875], [93.070396, 53421.089844], [95.086037, 58098.546875], [96.23835, 4661.777344], [101.023819, 12046.038086], [102.05529, 251714.671875], [102.060387, 4803.544434], [102.100082, 4272.987305], [105.070229, 59715.800781], [107.085831, 69694.734375], [109.10128, 25567.960938], [112.075752, 7129.062012], [117.069847, 6618.868652], [119.085648, 72931.742188], [120.057343, 9921.09082], [120.065559, 119536.789062], [121.10128, 81123.320312], [123.080544, 5952.678711], [123.116829, 8283.163086], [126.054749, 6344.833496], [129.069534, 5665.500488], [131.085526, 34893.226562], [133.10112, 97058.664062], [135.116867, 78491.820312], [137.096573, 9144.634766], [143.085236, 15469.836914], [144.080994, 6662.039062], [145.101028, 49144.273438], [146.059891, 5971.862793], [147.079681, 6963.799316], [147.116608, 93714.585938], [149.096252, 13643.161133], [149.132355, 68641.640625], [155.08522, 8193.486328], [156.065308, 14858.927734], [157.101074, 18181.984375], [158.080902, 54170.949219], [159.116592, 71095.578125], [160.076065, 5763.428223], [161.096222, 8812.518555], [161.132309, 70783.578125], [163.111496, 51231.34375], [163.147827, 30941.173828], [165.127975, 8474.848633], [169.101593, 8286.673828], [171.116455, 14386.033203], [173.132477, 36663.375], [174.076096, 6483.594238], [174.091629, 6734.671387], [175.111725, 29882.357422], [175.147873, 69962.65625], [177.127075, 106555.75], [183.116684, 12220.469727], [184.060104, 23904.898438], [185.132385, 29269.039062], [187.148315, 28704.025391], [189.127853, 25257.869141], [189.163712, 17881.214844], [191.142914, 17295.869141], [197.132904, 13208.06543], [199.148087, 20335.451172], [201.1633, 69592.15625], [202.070801, 24051.582031], [203.143188, 10071.436523], [203.180573, 5445.363281], [211.14769, 29856.970703], [212.128311, 9249.073242], [213.16333, 17265.806641], [215.142715, 8122.222168], [215.178986, 39174.207031], [217.159149, 11048.694336], [220.064087, 3487.10083], [220.081238, 453355.53125], [221.084244, 7212.86084], [225.163437, 10054.732422], [227.179047, 14380.830078], [229.158951, 15914.604492], [229.194244, 8182.349121], [231.174637, 12868.869141], [238.142975, 13094.28418], [239.179367, 17852.404297], [243.17421, 7157.736328], [243.210861, 12269.355469], [252.159073, 12546.37793], [257.18985, 16319.631836], [264.159515, 6822.566406], [266.173737, 7812.538086], [297.256561, 10741.270508], [310.183624, 5102.109863], [316.544464, 4762.748535], [321.257385, 42538.164062], [339.267517, 44498.582031], [340.274811, 5926.444824], [414.299408, 40117.300781], [515.347534, 15226.183594], [633.265686, 10580.506836], [633.374023, 378310.8125], [634.378113, 18582.236328], [651.383728, 335908.21875], [652.388794, 13773.782227]], "ms2_explained_intensity": 0.8863}, {"metadata": {"COMPOUND_NAME": "O-succinyl homoserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "651.386000", "EXACTMASS": "650.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H54N2O10/c1-19(4-7-27(38)35-18-29(41)42)22-5-6-23-31-24(11-14-34(22,23)3)33(2)13-10-21(16-20(33)17-26(31)37)36-25(32(44)45)12-15-46-30(43)9-8-28(39)40/h19-26,31,36-37H,4-18H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H,44,45)/t19-,20+,21?,22-,23+,24+,25+,26-,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357697", "EXTRACTSCAN": "609", "SCANS": "269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "269", "FORMULA": "C34H54N2O10", "INCHIAUX": "RGSNOKYUCCOMPF-XEAFQEARSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0fk9-2950001000-065fa868b56676c14235"}, "peaks": [[55.054878, 4042.842773], [56.05032, 19547.035156], [67.05471, 7687.211426], [69.07032, 5709.927734], [70.374443, 3439.077148], [72.375717, 8792.912109], [74.024147, 10146.69043], [74.060753, 52937.386719], [76.036324, 3334.296875], [76.039993, 38683.433594], [76.690681, 3765.625], [77.039543, 4250.573242], [79.054657, 12082.242188], [81.070427, 35170.753906], [82.883507, 3652.434326], [83.085907, 6204.921875], [84.045052, 5820.233398], [85.06485, 5522.362305], [91.054749, 17264.066406], [92.552834, 26111.652344], [93.070312, 31942.457031], [95.085968, 34706.003906], [101.023491, 12481.055664], [102.048286, 5184.201172], [102.055313, 216396.140625], [102.061172, 2428.27124], [102.062408, 3462.186768], [104.357033, 3577.97168], [105.064377, 3297.561035], [105.070236, 50378.464844], [107.085899, 50959.402344], [109.064598, 5120.038086], [109.101318, 23145.878906], [117.070152, 6327.506348], [119.085587, 41627.304688], [119.686287, 3625.499756], [120.057442, 5463.905762], [120.065598, 94039.664062], [121.064888, 4137.955078], [121.101219, 46239.226562], [123.079613, 3952.758789], [123.116692, 7170.88916], [126.055222, 3542.56543], [131.085541, 22211.302734], [133.101135, 54655.375], [135.116714, 59167.519531], [137.095856, 5346.025879], [138.054932, 4095.009766], [141.069809, 3911.960938], [143.085358, 11231.289062], [144.08017, 13476.960938], [145.100937, 33144.929688], [147.080048, 4934.914551], [147.116623, 66190.414062], [149.09613, 8811.393555], [149.132507, 50379.023438], [151.111679, 8583.483398], [155.085587, 6065.499512], [156.065399, 4901.507812], [157.101242, 18156.994141], [158.080811, 48372.328125], [159.116714, 39112.9375], [161.096191, 7031.875977], [161.132233, 54565.335938], [163.111572, 35156.875], [163.147812, 20527.347656], [169.100876, 7463.983398], [171.116531, 10254.232422], [173.13237, 18777.984375], [174.075974, 7746.568848], [174.091019, 16078.109375], [175.111465, 14704.59082], [175.147842, 55563.214844], [177.126999, 44671.433594], [183.115997, 6688.101562], [184.060104, 15004.268555], [185.132706, 18527.121094], [187.1483, 13658.321289], [189.127274, 26294.439453], [189.163483, 21593.371094], [191.142654, 15223.732422], [199.14772, 14595.68457], [201.163635, 48255.617188], [202.070892, 13581.251953], [203.143021, 6277.970703], [203.179184, 6767.69043], [211.148102, 18503.84375], [213.163208, 14393.97168], [215.143356, 5535.428711], [215.179443, 31830.601562], [217.158432, 9973.319336], [217.194, 5352.901367], [220.081223, 525354.625], [221.084808, 5291.675293], [225.163483, 12048.805664], [227.178757, 10493.356445], [229.159531, 9093.024414], [229.194427, 10266.859375], [231.173874, 5895.558105], [238.143951, 13055.880859], [239.179428, 15296.496094], [243.176239, 5422.992188], [243.209793, 6872.994141], [244.17691, 3712.439697], [248.233719, 3652.598877], [250.142593, 4352.581055], [252.159195, 12353.789062], [257.189697, 11396.086914], [264.15863, 6141.170898], [265.196442, 6983.56543], [266.174774, 5533.349121], [292.19165, 5399.217285], [297.258118, 6454.72168], [302.125916, 4542.999512], [321.256714, 34135.734375], [332.220612, 4415.115234], [339.26767, 45011.6875], [414.30011, 56168.59375], [633.374634, 70381.34375], [634.396423, 4431.116211], [651.382019, 175997.0]], "ms2_explained_intensity": 0.9077}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(9-12-30(38)36-21-31(39)40)26-10-11-27-32-28(14-17-34(26,27)3)33(2)16-13-25(19-24(33)20-29(32)37)35-18-15-23-7-5-4-6-8-23/h4-8,22,24-29,32,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24+,25?,26-,27+,28+,29-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357698", "EXTRACTSCAN": "610", "SCANS": "270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "270", "FORMULA": "C34H52N2O4", "INCHIAUX": "SAPWQPSBSOMGGE-MSBBWZPSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0ik9-1931320000-2ff8cb1f439d793ee5ca"}, "peaks": [[53.887859, 4075.840576], [55.054722, 10641.040039], [55.219421, 3431.198486], [61.48843, 39295.839844], [67.054626, 17944.929688], [69.070442, 8544.876953], [69.110786, 3753.251221], [76.03997, 84409.242188], [79.054764, 22377.015625], [81.070473, 56775.761719], [83.085617, 17405.513672], [85.064751, 12209.845703], [91.054817, 20918.136719], [92.548264, 12169.553711], [92.554764, 15572.50293], [93.065437, 3983.970459], [93.070412, 57025.757812], [95.080429, 5241.785156], [95.085922, 76876.4375], [97.065224, 3974.656494], [97.101151, 10787.959961], [104.070953, 5037.879883], [105.070213, 328353.875], [105.954872, 3753.185547], [107.085823, 100541.6875], [109.101349, 51551.828125], [111.080368, 6822.713867], [112.075691, 8632.453125], [113.866028, 3999.061768], [117.069618, 10732.740234], [119.085716, 87150.179688], [121.093384, 5927.679199], [121.10128, 92673.25], [122.087883, 8213.359375], [122.096519, 180457.984375], [123.079613, 7744.956543], [123.11718, 20101.892578], [125.095284, 8366.491211], [129.069611, 6312.641113], [130.064545, 11579.636719], [131.068146, 11006.518555], [131.085419, 34438.15625], [133.09166, 5018.853516], [133.101105, 107508.023438], [135.07988, 4953.839355], [135.116669, 93995.65625], [135.126831, 2700.599609], [137.095428, 14203.896484], [138.09079, 5735.027344], [143.085495, 22633.525391], [145.101151, 66104.554688], [147.116577, 117304.898438], [149.095657, 12484.188477], [149.132401, 90023.03125], [151.111572, 11882.180664], [155.084747, 7000.550293], [156.064697, 14080.416992], [157.101166, 32129.84375], [158.080933, 116045.796875], [158.094254, 6042.493652], [159.098404, 4159.285156], [159.102219, 5353.439453], [159.116714, 95953.757812], [161.095856, 8189.879883], [161.132263, 111882.515625], [163.111481, 52677.472656], [163.147995, 37540.183594], [169.100662, 15735.481445], [171.116974, 23526.585938], [172.096268, 12755.864258], [173.132431, 47150.871094], [175.112366, 28850.693359], [175.133286, 7483.579102], [175.147949, 109524.84375], [177.127121, 103102.554688], [177.162872, 7210.333496], [183.116653, 17562.089844], [185.131851, 36342.894531], [185.723221, 4339.004883], [187.110916, 6398.394531], [187.147766, 41800.453125], [189.127518, 26342.068359], [189.16362, 63553.40625], [191.142563, 14687.390625], [197.131546, 17880.542969], [198.112305, 6467.968262], [199.148331, 32802.867188], [201.1259, 6654.388672], [201.163528, 148874.453125], [202.085083, 10318.503906], [203.142502, 21737.492188], [203.179016, 17849.167969], [205.158081, 11233.6875], [209.132706, 5457.791504], [210.112518, 5563.674805], [211.147903, 42060.980469], [212.12735, 15837.207031], [213.163101, 31290.197266], [215.144669, 7067.326172], [215.17923, 86670.34375], [217.158051, 17550.144531], [217.194916, 9034.771484], [223.14711, 5181.208496], [224.128021, 10789.074219], [225.163376, 19535.242188], [226.14357, 12052.339844], [227.179276, 24635.931641], [229.1586, 27602.916016], [229.194168, 23931.099609], [231.174561, 14326.695312], [233.187683, 5218.341797], [238.1436, 37172.921875], [239.178787, 41404.585938], [240.158539, 9198.010742], [241.19455, 15027.789062], [243.173706, 12876.791016], [243.211105, 21300.1875], [245.188431, 7917.751953], [250.14299, 12538.741211], [252.160141, 27484.052734], [253.193802, 5452.512207], [254.202423, 15213.569336], [255.210693, 9270.734375], [257.189209, 24409.720703], [264.159241, 12203.90918], [265.194916, 13629.806641], [266.175018, 14193.500977], [278.17392, 14933.722656], [279.210693, 6733.498047], [280.189056, 5806.05957], [283.205933, 5189.170898], [292.189667, 11093.308594], [295.240692, 7917.681152], [297.222961, 4787.794922], [297.257385, 11012.841797], [304.189789, 11442.40332], [306.206177, 11467.928711], [311.237427, 4878.155762], [318.205231, 8482.318359], [321.257355, 128184.765625], [332.220276, 18899.283203], [339.267853, 208350.3125], [396.287994, 9694.177734], [414.299774, 804063.6875], [415.303375, 8300.699219], [446.325592, 85096.960938], [535.388794, 64062.976562], [553.39917, 671336.625], [554.404785, 5310.524414]], "ms2_explained_intensity": 0.867}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(9-12-30(38)36-21-31(39)40)26-10-11-27-32-28(14-17-34(26,27)3)33(2)16-13-25(19-24(33)20-29(32)37)35-18-15-23-7-5-4-6-8-23/h4-8,22,24-29,32,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24+,25?,26-,27+,28+,29-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357699", "EXTRACTSCAN": "611", "SCANS": "271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "271", "FORMULA": "C34H52N2O4", "INCHIAUX": "SAPWQPSBSOMGGE-MSBBWZPSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0udi-1910040000-d2ce33d68fc03c6c5e7d"}, "peaks": [[55.054821, 2643.135254], [61.48875, 14281.588867], [67.054703, 5456.349121], [69.408257, 2976.744141], [76.039909, 9548.523438], [80.465958, 2921.594727], [81.070358, 12110.368164], [82.983452, 2921.133057], [83.312813, 2568.042236], [85.064972, 4001.943604], [86.06012, 3341.056152], [87.044594, 6698.589355], [91.05455, 6597.229492], [92.552521, 20298.105469], [93.07029, 10617.875], [95.086014, 22134.125], [104.070923, 29828.921875], [105.07019, 124540.273438], [107.085854, 15192.245117], [108.088387, 3119.723877], [119.085777, 16518.794922], [121.101341, 19356.8125], [122.096527, 76202.460938], [130.065079, 50373.378906], [131.068649, 22877.238281], [131.085785, 3300.070312], [133.100983, 17742.585938], [135.116989, 16620.316406], [144.080917, 7073.79541], [145.101196, 13314.950195], [147.11676, 15975.404297], [147.982147, 3197.337891], [149.132584, 12753.297852], [157.100967, 4492.848633], [158.08139, 8797.985352], [158.096817, 16615.939453], [159.099731, 8698.832031], [159.116638, 14598.298828], [161.132309, 12159.620117], [162.054642, 25854.390625], [163.111679, 7893.183105], [163.1474, 4979.153809], [171.116684, 5809.143555], [173.132034, 3408.602051], [174.055374, 5662.653809], [175.111374, 4445.431641], [175.148026, 17534.876953], [177.127167, 19726.652344], [183.117218, 3527.792969], [187.148041, 8010.109863], [189.127258, 5519.249512], [189.163605, 5014.287109], [199.149261, 4063.411621], [201.163925, 10253.995117], [202.085709, 33543.699219], [203.089371, 19549.792969], [211.147949, 3839.528809], [213.163391, 5034.15332], [215.178864, 8988.107422], [227.179718, 4544.786133], [229.157745, 3900.730469], [238.144333, 3498.594482], [239.180939, 5007.09082], [243.176331, 3579.73999], [248.107147, 2781.963867], [252.158737, 5493.828125], [308.861267, 3069.781494], [320.84433, 3329.791016], [321.257751, 8604.832031], [339.267853, 9299.236328], [353.714996, 3727.658936], [414.301025, 6675.685547], [420.265106, 3229.525635], [425.311554, 3420.083252], [454.330383, 5557.696289], [472.340698, 15607.382812], [474.254211, 3356.236084], [500.332825, 4077.733643], [535.388306, 24358.439453], [553.399231, 271004.34375], [554.407715, 5944.817383]], "ms2_explained_intensity": 0.6843}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(9-12-30(38)36-21-31(39)40)26-10-11-27-32-28(14-17-34(26,27)3)33(2)16-13-25(19-24(33)20-29(32)37)35-18-15-23-7-5-4-6-8-23/h4-8,22,24-29,32,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24+,25?,26-,27+,28+,29-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357700", "EXTRACTSCAN": "612", "SCANS": "272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "272", "FORMULA": "C34H52N2O4", "INCHIAUX": "SAPWQPSBSOMGGE-MSBBWZPSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0zfr-1900040000-d0cd146d4fdad546e0a7"}, "peaks": [[52.360069, 58513.441406], [52.93906, 63151.175781], [55.054951, 117940.203125], [60.629391, 73153.695312], [61.488689, 881398.3125], [67.054947, 232817.140625], [69.070297, 93356.59375], [70.891708, 73855.09375], [76.039917, 726457.3125], [79.054733, 322368.21875], [81.070396, 641912.0], [81.873047, 75308.84375], [83.086029, 145709.296875], [85.065163, 73127.921875], [89.322113, 73147.796875], [91.054733, 231646.171875], [92.54789, 216899.3125], [92.554314, 411235.65625], [93.07029, 627927.375], [95.085991, 967959.3125], [103.054367, 151929.515625], [105.070183, 10317076.0], [107.085762, 1013172.4375], [109.101387, 547021.5], [119.085716, 990472.75], [121.101357, 793320.3125], [122.096527, 4308112.0], [122.103409, 58292.34375], [123.080139, 102225.53125], [123.11692, 136638.828125], [124.747589, 76779.664062], [125.096046, 115385.3125], [131.085388, 398502.78125], [133.101028, 1150167.0], [135.116806, 781436.375], [143.085678, 217462.84375], [145.101303, 595174.25], [147.116577, 1375352.125], [149.096527, 128289.5625], [149.132339, 623797.5], [156.065048, 247079.265625], [157.100784, 327875.625], [158.080566, 509936.59375], [159.11676, 881207.1875], [161.095932, 145695.40625], [161.132278, 1008840.1875], [163.111374, 638508.375], [163.147736, 462594.15625], [165.127121, 85205.359375], [169.100876, 148804.3125], [171.116653, 250945.625], [173.132248, 444092.78125], [175.111923, 509093.3125], [175.148071, 428286.15625], [177.126999, 671503.875], [183.116745, 205643.140625], [185.132141, 254691.25], [187.110672, 105101.726562], [187.148438, 319988.53125], [189.127396, 490080.46875], [189.163788, 219001.0], [191.14296, 197729.671875], [197.132462, 185706.203125], [199.148254, 277343.40625], [201.164032, 530101.4375], [203.143036, 201827.28125], [211.148148, 334809.375], [213.163025, 166872.375], [215.142532, 102444.953125], [215.179199, 202552.78125], [225.162689, 132074.40625], [227.180237, 121449.257812], [229.158737, 143549.96875], [229.195084, 177970.53125], [231.173737, 149495.671875], [238.143875, 121635.117188], [239.179474, 333731.4375], [243.174103, 103566.640625], [251.472946, 84255.796875], [252.160904, 136242.359375], [257.190613, 203047.1875], [321.258026, 359593.4375], [339.267578, 280276.1875], [414.301361, 165731.734375], [535.392456, 244428.625], [553.399231, 17263710.0], [554.404602, 298279.78125]], "ms2_explained_intensity": 0.6704}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(9-12-30(38)36-21-31(39)40)26-10-11-27-32-28(14-17-34(26,27)3)33(2)16-13-25(19-24(33)20-29(32)37)35-18-15-23-7-5-4-6-8-23/h4-8,22,24-29,32,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24+,25?,26-,27+,28+,29-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357701", "EXTRACTSCAN": "613", "SCANS": "273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "273", "FORMULA": "C34H52N2O4", "INCHIAUX": "SAPWQPSBSOMGGE-MSBBWZPSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0udi-1900060000-a6112f3ccb34660426cb"}, "peaks": [[50.29974, 322799.8125], [55.054852, 499198.71875], [59.487549, 505366.0625], [61.488708, 5779299.0], [67.055054, 1153423.125], [68.671829, 377057.3125], [73.279869, 348556.5625], [76.03997, 4087577.25], [77.595322, 403331.15625], [79.054741, 1173004.125], [81.070511, 3912151.75], [83.086159, 596465.75], [91.054649, 1419461.125], [92.548424, 832066.375], [92.554779, 1438356.75], [93.070473, 2886840.25], [95.085876, 4843088.5], [97.630211, 375601.875], [105.070152, 42954904.0], [105.07576, 563059.125], [107.085693, 5443346.5], [109.10144, 1930690.5], [119.085617, 3796123.75], [121.101257, 5012673.0], [122.096512, 27262238.0], [122.103554, 369402.09375], [123.080299, 543737.6875], [123.11628, 509740.625], [123.921127, 499327.9375], [131.085434, 1704751.75], [133.100952, 5705702.0], [135.116669, 5091806.0], [138.346603, 661972.5], [143.085678, 666617.75], [145.101059, 2535597.5], [147.116638, 4975507.0], [148.89325, 408571.8125], [149.095779, 602257.25], [149.132156, 4394887.0], [155.084747, 535228.625], [156.065445, 755498.75], [157.100891, 948671.9375], [158.080872, 2780557.25], [159.116837, 4065680.5], [161.132126, 4257544.5], [163.11145, 3488770.25], [163.14772, 2519309.0], [165.127747, 475420.84375], [169.101135, 576872.75], [171.116608, 1178675.875], [173.132675, 1850289.5], [175.111526, 1287305.5], [175.147934, 3328889.75], [177.127167, 6843197.0], [183.115631, 1048159.75], [185.132431, 1566259.5], [187.148178, 1371180.25], [189.127335, 1209308.25], [189.163986, 1618180.75], [191.143265, 967924.25], [197.131989, 530477.1875], [199.147812, 1038620.6875], [201.163269, 3165067.0], [211.148254, 1374112.375], [213.163467, 879219.875], [215.179001, 1503131.75], [225.16423, 841566.9375], [227.179291, 594889.25], [229.194962, 542800.5], [231.173706, 903776.75], [239.179916, 695601.375], [252.159653, 1002540.75], [257.189301, 975043.25], [264.159454, 805967.3125], [295.245819, 487089.84375], [321.257874, 1867521.625], [327.530975, 458168.15625], [339.266785, 1207278.0], [535.388794, 10074524.0], [553.399048, 110808312.0], [554.401978, 995574.1875], [573.397705, 470827.375]], "ms2_explained_intensity": 0.6134}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.401000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(9-12-30(38)36-21-31(39)40)26-10-11-27-32-28(14-17-34(26,27)3)33(2)16-13-25(19-24(33)20-29(32)37)35-18-15-23-7-5-4-6-8-23/h4-8,22,24-29,32,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24+,25?,26-,27+,28+,29-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357702", "EXTRACTSCAN": "614", "SCANS": "274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "274", "FORMULA": "C34H52N2O4", "INCHIAUX": "SAPWQPSBSOMGGE-MSBBWZPSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0udi-1911030000-58baf1eaa6bdf0edb077"}, "peaks": [[53.47068, 2894.279297], [61.488602, 8194.169922], [76.039833, 11439.101562], [79.320587, 2703.084473], [80.247879, 2647.009033], [81.070358, 11667.285156], [85.065102, 6200.769531], [91.054581, 2792.941406], [92.548508, 6080.058105], [92.55452, 7650.318359], [93.07029, 9480.771484], [95.086143, 14534.271484], [104.070824, 45089.90625], [105.069977, 86668.554688], [106.889969, 2592.651123], [107.085876, 15167.271484], [109.101288, 6462.027832], [112.075798, 3962.901123], [114.055153, 3265.977051], [115.05072, 3269.52417], [119.085403, 9210.604492], [121.101189, 12811.470703], [122.096573, 45555.324219], [130.065079, 38628.273438], [131.068283, 12651.541016], [131.085464, 4467.195801], [133.1008, 16395.171875], [135.116806, 13272.745117], [143.084244, 3141.562988], [145.101044, 10801.25], [145.213211, 2889.817139], [147.116745, 17415.585938], [149.132172, 10696.959961], [157.101044, 4582.218262], [158.081558, 8664.748047], [158.096283, 18467.912109], [159.099838, 7623.627441], [159.116348, 14657.304688], [161.091858, 11652.023438], [161.132538, 11175.451172], [163.111603, 7373.215332], [163.148193, 8340.472656], [171.116501, 6446.019043], [173.132019, 6918.155273], [175.111298, 6626.868164], [175.148117, 8929.686523], [177.127563, 10083.066406], [183.116318, 3775.095947], [185.132828, 4945.317383], [187.146225, 4059.407227], [189.127121, 4524.500488], [191.144592, 4765.240723], [199.14827, 3680.145996], [200.15213, 3786.752686], [201.163681, 13421.867188], [202.085861, 27855.576172], [203.089279, 15594.323242], [209.684647, 3400.33667], [211.147705, 5412.158203], [215.179382, 8544.547852], [254.201813, 3746.694336], [321.257629, 6840.934082], [322.261078, 10390.902344], [334.186554, 3357.515625], [339.268005, 9100.020508], [340.271759, 12879.611328], [369.297546, 9693.536133], [386.304932, 7002.308105], [396.286438, 8324.879883], [397.29361, 23556.699219], [404.314117, 7827.898438], [414.300446, 17087.802734], [415.301727, 16599.755859], [500.35321, 6375.555664], [518.361084, 4604.07666], [535.393127, 15123.025391], [539.162415, 3340.205322], [553.32605, 10756.582031], [553.398926, 174443.53125]], "ms2_explained_intensity": 0.742}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "608.405000", "EXACTMASS": "607.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O5/c1-21(4-9-32(42)39-20-33(43)44)27-6-7-28-34-29(11-14-36(27,28)3)35(2)13-10-24(16-23(35)17-31(34)41)37-15-12-22-19-38-30-8-5-25(40)18-26(22)30/h5,8,18-19,21,23-24,27-29,31,34,37-38,40-41H,4,6-7,9-17,20H2,1-3H3,(H,39,42)(H,43,44)/t21-,23+,24?,27-,28+,29+,31-,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357703", "EXTRACTSCAN": "615", "SCANS": "275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "275", "FORMULA": "C36H53N3O5", "INCHIAUX": "GPXBQQPOJFMAOB-HWMYSUBXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-08fr-0900202000-6937f1bb23ef24805c97"}, "peaks": [[51.259289, 85993.109375], [53.509529, 73353.390625], [63.33696, 70571.0625], [65.599022, 100534.226562], [67.600433, 995976.4375], [69.933022, 96167.046875], [76.039886, 626938.4375], [79.054733, 99562.265625], [81.070427, 534833.375], [85.065117, 88899.617188], [91.054413, 243918.640625], [92.551437, 588159.6875], [93.070396, 488770.96875], [95.086037, 484176.0], [105.070297, 610713.875], [107.085747, 978504.4375], [109.101379, 389296.5625], [115.054337, 464786.53125], [117.057121, 327024.90625], [117.069763, 131586.578125], [119.085693, 576857.75], [121.101044, 587728.5625], [127.637497, 92834.742188], [131.085403, 371459.84375], [132.080627, 1497646.375], [133.064926, 141058.40625], [133.101028, 861600.75], [134.059845, 338576.71875], [135.116592, 837162.3125], [142.065094, 206495.015625], [143.085144, 236908.46875], [145.100952, 507534.625], [147.116638, 947658.875], [148.075348, 262749.5625], [149.132431, 540840.25], [157.100815, 424253.75], [158.080994, 840414.9375], [158.109344, 97494.03125], [159.067108, 104398.484375], [159.116714, 939957.1875], [160.07547, 36362472.0], [160.110855, 170275.34375], [161.079147, 218233.671875], [161.13208, 795636.5625], [163.111221, 456560.25], [163.147568, 157306.203125], [169.10112, 194322.53125], [171.116867, 323159.03125], [173.132095, 392559.40625], [175.111359, 241255.109375], [175.148026, 660788.0625], [177.102158, 692490.625], [177.126862, 1090922.875], [183.116867, 257345.71875], [185.132431, 323379.125], [187.14798, 328943.09375], [189.127228, 319322.78125], [189.163605, 189455.53125], [191.142715, 151016.859375], [197.132492, 242799.59375], [199.147873, 455448.78125], [201.163757, 624988.1875], [203.143326, 141533.296875], [209.131744, 266087.03125], [211.147858, 342729.0], [212.129318, 103321.109375], [213.1633, 309440.78125], [215.144806, 106887.367188], [215.179352, 211174.453125], [227.142212, 140301.25], [227.179169, 174702.34375], [229.156616, 200349.859375], [229.193527, 120685.679688], [231.173981, 103082.671875], [238.142883, 156821.03125], [239.179657, 183524.421875], [241.195114, 141942.765625], [243.209671, 106210.804688], [250.142929, 91198.492188], [250.522034, 86993.328125], [252.159653, 155681.109375], [257.189636, 118698.945312], [277.431396, 112402.921875], [295.241089, 129522.09375], [319.241333, 354219.46875], [321.258453, 418226.5], [337.252014, 211252.6875], [339.267944, 437507.3125], [368.295074, 152856.53125], [414.299683, 520162.5625], [431.326294, 1169869.5], [443.326202, 8854944.0], [444.328369, 184867.921875], [449.336334, 1402911.0], [461.33609, 1399059.5], [583.154358, 110445.109375], [590.392761, 979767.375], [608.404785, 18291946.0], [609.408386, 533232.8125]], "ms2_explained_intensity": 0.7899}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "608.406000", "EXACTMASS": "607.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O5/c1-21(4-9-32(42)39-20-33(43)44)27-6-7-28-34-29(11-14-36(27,28)3)35(2)13-10-24(16-23(35)17-31(34)41)37-15-12-22-19-38-30-8-5-25(40)18-26(22)30/h5,8,18-19,21,23-24,27-29,31,34,37-38,40-41H,4,6-7,9-17,20H2,1-3H3,(H,39,42)(H,43,44)/t21-,23+,24?,27-,28+,29+,31-,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357704", "EXTRACTSCAN": "616", "SCANS": "276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "276", "FORMULA": "C36H53N3O5", "INCHIAUX": "GPXBQQPOJFMAOB-HWMYSUBXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-0900002000-6ce812394e31ea99c9a8"}, "peaks": [[51.2593, 129667.210938], [55.055031, 137136.546875], [58.54369, 97105.5625], [64.976334, 86848.632812], [67.054817, 317100.5625], [67.600456, 1131686.375], [70.065628, 345601.78125], [76.0401, 919198.9375], [79.054657, 227323.34375], [81.070518, 705178.5], [83.085342, 99328.367188], [85.06546, 117918.273438], [91.054718, 308859.875], [92.549606, 547005.3125], [92.555763, 200573.453125], [93.070374, 864156.8125], [95.086037, 910218.9375], [105.070137, 942183.9375], [107.085953, 1184647.875], [109.101349, 462838.15625], [111.080879, 127505.046875], [112.076134, 105786.304688], [115.054382, 514658.34375], [117.057426, 263669.15625], [117.069794, 194476.390625], [119.085617, 879010.3125], [121.06546, 105233.5], [121.101227, 1063100.875], [123.080673, 133263.109375], [123.116608, 201555.21875], [126.672623, 113606.5], [129.069717, 155755.15625], [131.085938, 570007.0625], [132.080658, 945378.8125], [133.064514, 290909.8125], [133.101074, 988743.5625], [134.059769, 476156.5], [135.116837, 895366.5625], [142.065414, 163080.015625], [143.073486, 106222.140625], [143.08551, 228302.828125], [145.101471, 836856.5], [147.116806, 1436579.375], [148.075531, 353452.78125], [149.095551, 131722.34375], [149.132507, 897267.75], [151.111435, 152714.203125], [155.085297, 126295.21875], [157.100525, 318573.8125], [158.081268, 1121045.25], [159.068054, 174222.265625], [159.116913, 1138667.625], [160.075516, 41177748.0], [160.10289, 286734.8125], [161.132339, 1167864.625], [163.111557, 780917.5], [163.147903, 471366.5625], [169.101425, 188841.21875], [171.116623, 306173.625], [173.131943, 667404.625], [175.111938, 228241.59375], [175.14801, 1183770.875], [177.102203, 3113243.0], [177.12648, 1259724.25], [183.116913, 338740.71875], [185.132385, 405481.71875], [187.148117, 347511.4375], [189.127533, 400029.25], [189.163727, 417141.65625], [191.143097, 338665.8125], [197.132385, 310050.15625], [199.147797, 497221.5], [201.164001, 718952.75], [203.142303, 226579.65625], [211.147903, 363368.46875], [213.162888, 547748.4375], [215.179626, 500774.6875], [217.15834, 161052.4375], [224.126663, 153823.421875], [225.163895, 362788.03125], [227.178253, 274821.625], [229.15834, 294663.625], [229.194183, 163833.625], [231.173401, 163784.0625], [238.14389, 336957.1875], [239.179825, 294460.3125], [241.194885, 121747.398438], [243.174103, 191814.140625], [250.143524, 134817.15625], [252.160431, 224997.515625], [253.194427, 119170.328125], [257.190308, 213343.5], [264.158203, 157473.578125], [292.190521, 116357.710938], [297.608032, 135541.359375], [319.244537, 157333.171875], [321.257172, 647190.125], [332.223541, 173467.703125], [337.217072, 158524.125], [337.253052, 227466.953125], [339.26712, 973597.375], [379.880157, 134665.359375], [414.299744, 1284851.875], [431.32193, 116180.195312], [440.408447, 119018.007812], [443.326569, 3447808.25], [449.339569, 154031.546875], [458.253784, 270086.21875], [461.336945, 2125188.5], [487.279419, 159157.71875], [515.274353, 251833.828125], [522.770508, 111102.757812], [533.284363, 211727.125], [590.391724, 250659.46875], [608.40509, 20288378.0]], "ms2_explained_intensity": 0.7905}, {"metadata": {"COMPOUND_NAME": "Taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.325000", "EXACTMASS": "556.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O7S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357705", "EXTRACTSCAN": "617", "SCANS": "277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "277", "FORMULA": "C28H48N2O7S", "INCHIAUX": "APXSPVANQBXYRY-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03gi-1920420000-921f98712c0fa1805b8d"}, "peaks": [[50.55653, 12946.806641], [51.58633, 133706.84375], [53.587471, 94852.273438], [55.054531, 37582.007812], [57.921848, 16336.383789], [59.92321, 60899.441406], [61.924351, 42607.679688], [65.153381, 13396.251953], [66.378616, 14740.433594], [67.054253, 79675.875], [69.070061, 27783.787109], [76.039169, 227023.375], [79.05481, 81741.453125], [81.070473, 276767.375], [83.085281, 66195.84375], [85.065361, 72496.296875], [91.054802, 102014.992188], [92.553001, 111202.070312], [93.070396, 267158.46875], [95.08596, 353486.5], [97.101013, 17254.957031], [98.060043, 16410.464844], [100.737297, 15706.505859], [105.070137, 277231.125], [107.085777, 418126.125], [108.011909, 82824.539062], [109.004227, 58717.835938], [109.064323, 31676.263672], [109.101532, 239925.828125], [111.07991, 29025.5625], [112.075287, 22178.583984], [117.06945, 47039.757812], [119.085701, 368885.40625], [121.101242, 407075.4375], [123.079567, 47127.566406], [123.116829, 89209.453125], [125.09594, 36808.175781], [126.021057, 879704.5], [126.030762, 220621.234375], [129.069061, 32055.816406], [131.085373, 198376.4375], [133.101044, 446607.34375], [135.079498, 22744.181641], [135.11676, 443423.625], [135.126328, 15255.220703], [137.094986, 48217.800781], [139.111008, 15552.686523], [143.085129, 100198.648438], [145.100891, 332934.1875], [147.079056, 24746.195312], [147.116745, 483956.375], [149.095016, 60145.523438], [149.132385, 404809.21875], [151.110596, 33323.121094], [155.084412, 66726.734375], [156.064514, 53204.144531], [157.100632, 93061.828125], [158.069412, 18040.892578], [158.081131, 246762.34375], [159.116592, 445535.1875], [161.095535, 22547.935547], [161.132339, 386902.25], [163.111664, 214848.125], [163.147766, 148760.34375], [164.03595, 30771.048828], [165.126602, 15794.804688], [166.121826, 23803.652344], [169.100876, 73510.617188], [171.116714, 125425.460938], [172.095093, 18005.066406], [173.132446, 195186.484375], [173.851166, 17704.478516], [175.11142, 133226.140625], [175.147766, 397444.375], [177.12709, 470045.28125], [177.163284, 29113.767578], [183.117035, 85258.773438], [185.132156, 169311.703125], [187.110413, 17413.896484], [187.147675, 169637.671875], [189.127487, 111744.359375], [189.163635, 156582.46875], [191.142609, 75972.289062], [195.116074, 31971.351562], [197.131775, 78221.273438], [199.147827, 157883.328125], [201.144867, 29010.425781], [201.163391, 501635.5], [203.141922, 56874.882812], [203.178162, 64442.046875], [205.157974, 23785.597656], [209.130264, 21170.271484], [211.147705, 232258.015625], [212.126984, 35500.203125], [213.163452, 187748.6875], [215.142532, 42285.390625], [215.179276, 259231.671875], [217.15712, 61846.675781], [217.193832, 24818.488281], [225.163773, 116910.085938], [226.143707, 23353.951172], [227.179932, 87801.070312], [229.158981, 93934.492188], [229.194214, 99960.210938], [231.173325, 54226.816406], [238.142685, 51421.152344], [239.178894, 246597.234375], [240.161072, 18738.617188], [241.193863, 62754.921875], [243.172882, 49672.203125], [243.209915, 57680.335938], [250.142242, 20674.341797], [251.177948, 39143.253906], [252.157867, 61322.140625], [253.193573, 70236.375], [254.201675, 47662.738281], [255.209106, 34342.527344], [257.188721, 67247.859375], [264.158295, 46081.875], [265.194672, 57164.921875], [278.175415, 19907.367188], [279.210114, 50636.417969], [283.204865, 25951.330078], [292.190125, 27674.175781], [293.226288, 18880.283203], [295.242584, 26560.09375], [297.222107, 24988.150391], [297.256622, 49753.222656], [304.189392, 22508.679688], [311.272369, 40323.300781], [321.256836, 524873.0625], [332.220642, 33665.636719], [338.176758, 24871.873047], [339.267487, 403866.3125], [354.212128, 23197.271484], [396.288452, 19948.009766], [398.770416, 16026.040039], [414.299683, 278559.0], [446.271759, 587647.5625], [464.282349, 2480366.25], [465.287689, 28778.980469], [482.292786, 1685859.875], [483.296173, 20964.492188], [493.308655, 204828.21875], [500.302551, 65113.972656], [511.318909, 176904.1875], [521.303894, 297873.59375], [539.315308, 1039424.8125], [557.326416, 785592.0], [557.394287, 24193.345703]], "ms2_explained_intensity": 0.9407}, {"metadata": {"COMPOUND_NAME": "Taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.326000", "EXACTMASS": "556.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O7S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357706", "EXTRACTSCAN": "618", "SCANS": "278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "278", "FORMULA": "C28H48N2O7S", "INCHIAUX": "APXSPVANQBXYRY-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0m1i-1920320000-300dd9aa1d8184005a4c"}, "peaks": [[50.453331, 3696.615234], [51.196869, 3748.068604], [51.58712, 19730.414062], [53.585541, 8603.410156], [53.58831, 33225.394531], [55.05537, 18162.59375], [55.589432, 13615.232422], [59.921169, 4364.411621], [59.923969, 6207.570801], [61.922359, 5096.466309], [61.925388, 12370.266602], [67.054962, 27958.869141], [69.070953, 16828.441406], [76.039963, 95775.359375], [76.043983, 4795.646973], [79.055199, 21315.412109], [81.070396, 86044.78125], [83.060989, 4920.851074], [83.085968, 28465.001953], [85.065689, 20488.728516], [91.054497, 42011.308594], [92.552711, 28072.935547], [93.070267, 89018.882812], [95.061142, 10936.555664], [95.086014, 109278.289062], [97.101959, 5513.027832], [105.070084, 103817.820312], [107.085701, 123893.398438], [108.011719, 28170.375], [109.005043, 53707.769531], [109.065392, 7833.098145], [109.10141, 75530.28125], [111.080788, 6889.592285], [112.07653, 14528.879883], [112.087738, 11472.030273], [117.070633, 16732.148438], [119.085587, 117492.492188], [121.06546, 10451.657227], [121.101257, 136370.953125], [123.081123, 11751.922852], [123.116768, 26764.113281], [125.096092, 10803.783203], [126.013008, 11773.181641], [126.022408, 382797.90625], [126.031967, 253698.484375], [129.070511, 16780.783203], [131.085464, 59307.425781], [131.093567, 5048.427246], [133.100998, 126883.328125], [135.080154, 10251.129883], [135.116669, 109017.835938], [135.125885, 8089.725098], [137.0961, 12747.897461], [137.132751, 4694.598633], [138.092239, 5609.435547], [143.085419, 30051.564453], [144.081253, 8142.880371], [145.100906, 106683.625], [147.116562, 160465.265625], [147.128021, 5831.237305], [149.096832, 14502.514648], [149.132263, 106186.75], [151.112091, 12190.194336], [152.106369, 6129.059082], [155.086273, 16842.724609], [156.065979, 19380.574219], [157.101013, 48251.015625], [158.080795, 76392.59375], [159.116577, 143787.390625], [159.128769, 7797.649414], [161.096939, 9048.449219], [161.132111, 153254.40625], [163.111542, 64712.03125], [163.121872, 5474.70459], [163.147766, 51634.3125], [164.037399, 7363.717773], [165.127411, 6364.467285], [169.100677, 32925.671875], [171.116348, 45135.484375], [172.097061, 6784.941895], [173.096481, 5140.236816], [173.132126, 67609.789062], [174.092133, 7493.451172], [175.111679, 51246.324219], [175.147705, 102031.734375], [177.127197, 79852.554688], [177.163818, 5308.120117], [183.117432, 28628.789062], [185.132034, 59475.378906], [187.147827, 60705.238281], [189.127274, 47108.222656], [189.163651, 34282.460938], [191.143707, 22207.765625], [195.117889, 6409.663574], [196.821182, 4448.03125], [197.133286, 22344.695312], [198.114273, 4850.187012], [199.147873, 59777.617188], [201.163467, 108118.609375], [201.181198, 8641.061523], [203.143112, 24433.449219], [203.179749, 24529.544922], [211.147781, 63545.351562], [212.128433, 5607.498047], [213.162811, 65526.773438], [215.143478, 12471.652344], [215.178787, 62867.347656], [216.990799, 5659.425293], [217.158447, 12709.230469], [217.194458, 7677.902344], [223.148346, 7214.800781], [224.127747, 8893.05957], [225.163361, 42443.074219], [226.143463, 5562.488281], [227.17926, 29737.429688], [229.158569, 40482.90625], [229.194473, 27366.511719], [231.174713, 16602.720703], [237.16391, 8860.597656], [238.144608, 19260.800781], [239.179016, 70267.023438], [241.194855, 23445.144531], [243.174271, 12482.064453], [243.211319, 18337.644531], [250.144333, 9268.96582], [251.179443, 12761.938477], [252.15979, 19262.095703], [253.194885, 22163.666016], [254.203171, 20864.103516], [255.210648, 18383.660156], [257.189453, 33927.824219], [264.160156, 9133.21582], [265.195618, 20776.603516], [271.203979, 5934.526855], [278.177094, 6292.40625], [279.211151, 16140.795898], [283.206879, 5781.991211], [292.189148, 5294.631348], [293.225952, 9549.289062], [297.225433, 6161.455566], [297.259064, 14184.487305], [311.273834, 8186.683594], [321.257111, 179559.390625], [321.295166, 7432.94043], [332.218994, 6027.833984], [339.26767, 131407.796875], [380.22406, 6787.822266], [396.221008, 12549.655273], [398.23764, 10000.570312], [414.299316, 129669.023438], [446.271729, 137101.28125], [464.282349, 480182.4375], [482.292603, 711696.375], [493.308929, 11181.472656], [500.303192, 359475.65625], [511.321228, 45013.460938], [521.305908, 9118.011719], [529.328552, 25458.943359], [539.315796, 218190.8125], [557.327576, 360521.03125], [557.403687, 19761.064453]], "ms2_explained_intensity": 0.9109}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.410000", "EXACTMASS": "591.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O4/c1-22(8-11-32(41)39-21-33(42)43)27-9-10-28-34-29(13-16-36(27,28)3)35(2)15-12-25(18-24(35)19-31(34)40)37-17-14-23-20-38-30-7-5-4-6-26(23)30/h4-7,20,22,24-25,27-29,31,34,37-38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24+,25?,27-,28+,29+,31-,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357707", "EXTRACTSCAN": "619", "SCANS": "279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "279", "FORMULA": "C36H53N3O4", "INCHIAUX": "POYWSZZWEBUIGY-NZFZWBKRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0006-0900120000-0a9e358049084ed55189"}, "peaks": [[50.867401, 20240.382812], [51.259529, 26408.951172], [64.49128, 21903.1875], [65.823151, 208531.78125], [67.054733, 33222.140625], [70.065529, 71176.445312], [76.040001, 218942.0], [79.054611, 45320.9375], [81.070671, 156402.1875], [82.151642, 26151.996094], [83.086014, 33001.871094], [87.539886, 29183.308594], [91.05455, 78135.3125], [92.547142, 47176.945312], [92.553497, 142907.125], [93.070084, 186194.984375], [95.08596, 219832.40625], [105.070107, 184169.84375], [107.085777, 326665.8125], [109.101379, 119850.15625], [111.629402, 25225.644531], [117.069633, 107817.835938], [118.064987, 58646.125], [119.085579, 246012.921875], [121.101219, 325897.15625], [123.080498, 31973.640625], [123.116661, 61816.679688], [125.09613, 31035.724609], [131.085526, 113853.921875], [132.080521, 42781.90625], [133.10112, 298331.46875], [135.116776, 269878.0625], [138.091095, 24621.820312], [138.323776, 24573.048828], [143.072678, 86168.8125], [143.0849, 42988.902344], [144.080627, 7221681.0], [145.100922, 188213.09375], [147.080246, 31392.1875], [147.116577, 349498.96875], [149.095779, 53216.160156], [149.132523, 256254.203125], [151.111252, 40532.445312], [155.08522, 29609.964844], [156.065155, 55633.09375], [157.100876, 116691.898438], [158.080917, 300200.3125], [159.013702, 28695.050781], [159.116333, 266017.46875], [161.107147, 675544.625], [161.131973, 317595.84375], [163.111328, 214800.296875], [163.147766, 132447.4375], [165.126434, 32644.75], [169.100311, 34525.527344], [171.116852, 71310.015625], [173.132706, 136858.484375], [175.111816, 84782.773438], [175.147781, 256621.609375], [177.12709, 355992.46875], [183.116638, 52355.398438], [185.132401, 102234.859375], [187.147873, 88787.429688], [189.127151, 129281.757812], [189.163971, 78613.148438], [191.142776, 61956.128906], [197.132843, 43281.496094], [199.147751, 101663.59375], [201.163269, 248444.6875], [203.144028, 38628.375], [211.147583, 77501.265625], [213.163727, 83392.109375], [215.178955, 186812.984375], [217.159546, 45233.105469], [225.163177, 55607.460938], [227.178497, 81690.273438], [229.159073, 61052.765625], [231.173752, 59399.097656], [238.143402, 60049.753906], [239.179733, 57673.0], [240.158524, 32985.179688], [252.159027, 62859.75], [257.188751, 63150.4375], [304.191467, 33352.257812], [319.242035, 27814.951172], [321.256561, 159457.0], [332.223114, 33389.222656], [337.250336, 31610.550781], [339.267365, 250750.375], [412.283081, 72340.546875], [414.299377, 393639.25], [443.326233, 851182.125], [461.336304, 530479.5625], [574.39978, 38671.085938], [592.410034, 3892916.75]], "ms2_explained_intensity": 0.8082}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.410000", "EXACTMASS": "591.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O4/c1-22(8-11-32(41)39-21-33(42)43)27-9-10-28-34-29(13-16-36(27,28)3)35(2)15-12-25(18-24(35)19-31(34)40)37-17-14-23-20-38-30-7-5-4-6-26(23)30/h4-7,20,22,24-25,27-29,31,34,37-38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24+,25?,27-,28+,29+,31-,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357708", "EXTRACTSCAN": "620", "SCANS": "280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "280", "FORMULA": "C36H53N3O4", "INCHIAUX": "POYWSZZWEBUIGY-NZFZWBKRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0006-0910220000-52b6fe831d0f767829f0"}, "peaks": [[51.02383, 7466.205566], [51.259529, 32525.154297], [52.063271, 7103.28125], [54.55225, 6384.276855], [55.018551, 7746.921387], [55.055012, 32576.539062], [63.456108, 7708.644531], [63.821819, 8785.282227], [65.819473, 36098.730469], [65.823257, 317863.4375], [67.05497, 61868.101562], [67.588577, 8335.739258], [69.070503, 30508.044922], [70.065643, 28441.1875], [71.032928, 6733.663574], [76.035583, 12121.144531], [76.03997, 320844.9375], [79.05484, 82976.742188], [81.066116, 17136.988281], [81.070503, 216175.953125], [83.049637, 11354.982422], [83.08622, 51139.566406], [85.065224, 38789.097656], [91.054588, 113687.1875], [92.54969, 33693.113281], [93.070328, 235257.984375], [95.049438, 8626.302734], [95.08596, 303174.125], [97.064636, 7754.44873], [97.101677, 21136.357422], [99.650497, 8846.249023], [103.054413, 19756.466797], [105.070183, 295115.78125], [107.085854, 366076.96875], [107.093063, 16395.091797], [109.064842, 24789.945312], [109.101433, 176168.46875], [110.829536, 8072.548828], [111.080383, 21873.886719], [112.075897, 34062.644531], [114.055092, 8429.09668], [115.054169, 49245.863281], [117.05748, 15126.686523], [117.070099, 287354.84375], [117.076851, 5832.67334], [118.065193, 110719.25], [119.085648, 379195.5], [119.094353, 15624.685547], [121.065308, 10339.925781], [121.101273, 374398.03125], [121.110161, 9390.770508], [123.080887, 48562.460938], [123.116791, 69026.671875], [125.096046, 24553.960938], [127.054337, 10761.734375], [128.061996, 16353.756836], [129.069855, 54682.4375], [131.08548, 190020.640625], [132.080612, 110598.867188], [133.101105, 468127.15625], [135.080719, 15797.239258], [135.116745, 339280.84375], [135.124283, 9126.586914], [137.095901, 56869.824219], [138.091187, 23240.910156], [140.071014, 9118.307617], [141.070709, 10135.949219], [143.072906, 150618.203125], [143.08548, 115595.945312], [144.03653, 12892.283203], [144.050278, 24800.019531], [144.057266, 78310.90625], [144.061859, 75726.367188], [144.080643, 11820182.0], [144.099564, 50487.179688], [144.104477, 80436.46875], [144.110916, 29004.195312], [144.117432, 13704.957031], [144.131561, 13920.270508], [145.064484, 48212.792969], [145.083664, 16592.515625], [145.100998, 304901.4375], [146.05957, 12081.529297], [147.079956, 17160.460938], [147.107559, 6581.296387], [147.116608, 451221.71875], [147.128342, 19650.40625], [148.099365, 13756.054688], [149.096375, 55933.148438], [149.132294, 290057.3125], [151.111649, 53499.363281], [152.106323, 16387.423828], [153.127914, 10262.536133], [155.060165, 35939.902344], [155.073196, 8233.925781], [155.0858, 46402.386719], [156.065613, 81897.359375], [156.077255, 10519.035156], [156.092972, 15677.135742], [157.101028, 198657.984375], [157.113312, 17954.259766], [157.756271, 8926.794922], [158.081024, 356583.53125], [158.094208, 17106.746094], [158.109161, 10552.599609], [159.091965, 19876.091797], [159.094177, 15175.380859], [159.10318, 14988.855469], [159.116669, 536960.8125], [160.075531, 154996.28125], [160.0867, 8604.881836], [161.095734, 32256.496094], [161.107269, 297458.15625], [161.132187, 394283.96875], [163.11145, 239671.8125], [163.147751, 149651.859375], [165.127182, 29325.158203], [166.121872, 28077.597656], [169.100922, 109591.109375], [171.116562, 154193.84375], [172.096817, 25863.136719], [173.096069, 19740.15625], [173.132309, 194261.75], [174.090958, 14228.791016], [175.11171, 156438.703125], [175.147842, 327873.09375], [177.114136, 8751.900391], [177.127106, 388377.28125], [177.142715, 17257.984375], [177.16304, 17478.986328], [178.158524, 29475.996094], [181.101074, 30871.443359], [183.116379, 105436.398438], [184.09668, 25587.837891], [185.096497, 15421.517578], [185.132233, 276576.34375], [186.113297, 12275.885742], [187.11174, 33972.59375], [187.147781, 150906.5625], [189.127106, 151483.46875], [189.163406, 92796.59375], [191.142746, 98029.851562], [195.115921, 41158.320312], [196.12381, 13807.864258], [197.132339, 99011.3125], [198.112808, 31244.644531], [199.147751, 271516.8125], [201.12709, 18702.199219], [201.163589, 291958.0625], [203.142746, 66885.945312], [203.179031, 43093.621094], [205.158798, 20838.837891], [207.117172, 16012.580078], [209.132614, 90131.4375], [210.112503, 13224.366211], [211.14772, 182744.140625], [212.127472, 48548.875], [213.163452, 236646.125], [215.143402, 34231.605469], [215.17894, 153280.5625], [217.158676, 46853.0625], [217.194748, 15175.479492], [221.132919, 19625.027344], [223.148041, 39617.105469], [224.128204, 30210.341797], [225.16275, 101649.914062], [226.143814, 25276.744141], [227.144287, 52733.960938], [227.179123, 112780.148438], [229.158401, 98552.234375], [229.193756, 45638.605469], [230.189789, 19322.015625], [231.173416, 42369.492188], [237.163559, 42201.875], [238.143295, 72610.0625], [239.178696, 133281.109375], [240.159546, 17016.576172], [241.159485, 12234.944336], [241.194504, 52719.085938], [243.173096, 45205.40625], [243.210526, 41838.894531], [244.206253, 16490.421875], [245.189392, 11342.983398], [249.163269, 13101.352539], [250.144043, 36373.21875], [251.179306, 23328.208984], [252.15889, 73973.515625], [253.194717, 33101.035156], [254.202103, 23116.890625], [255.173141, 19320.693359], [255.210526, 22496.314453], [257.189728, 44971.976562], [263.179443, 23023.796875], [264.159515, 50292.386719], [265.193726, 43463.050781], [266.174377, 22339.326172], [267.211212, 15633.416016], [277.194611, 48852.621094], [278.174896, 13389.200195], [279.209961, 23433.486328], [280.190063, 11116.049805], [283.205566, 22000.306641], [292.191681, 20521.65625], [293.225342, 24850.771484], [295.205475, 53323.335938], [295.242401, 44680.421875], [297.256897, 33597.875], [304.189331, 30029.949219], [306.206207, 17978.490234], [309.256653, 21485.558594], [319.241211, 123124.710938], [321.256592, 150674.203125], [332.222748, 27262.1875], [337.251221, 191764.71875], [339.226929, 11468.338867], [339.268005, 203485.125], [358.239746, 19969.417969], [368.294067, 120620.273438], [370.239227, 27007.488281], [396.291229, 9757.603516], [412.282318, 54614.003906], [414.299255, 235672.46875], [431.326172, 336784.1875], [443.326263, 3789368.0], [443.454834, 27711.015625], [445.338318, 14077.195312], [449.271332, 15527.513672], [449.336761, 441440.71875], [457.343292, 18887.128906], [460.935455, 9283.078125], [461.285065, 8109.193848], [461.336487, 608289.25], [557.373962, 14607.254883], [574.399292, 173669.34375], [592.213623, 35923.703125], [592.252686, 29479.863281], [592.409973, 5840823.5], [592.567688, 29268.369141], [592.60791, 44031.296875], [593.411194, 23512.652344]], "ms2_explained_intensity": 0.8269}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.410000", "EXACTMASS": "591.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O4/c1-22(8-11-32(41)39-21-33(42)43)27-9-10-28-34-29(13-16-36(27,28)3)35(2)15-12-25(18-24(35)19-31(34)40)37-17-14-23-20-38-30-7-5-4-6-26(23)30/h4-7,20,22,24-25,27-29,31,34,37-38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24+,25?,27-,28+,29+,31-,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357709", "EXTRACTSCAN": "621", "SCANS": "281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "281", "FORMULA": "C36H53N3O4", "INCHIAUX": "POYWSZZWEBUIGY-NZFZWBKRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0006-1900230000-a98a1233612f94d1185b"}, "peaks": [[53.620609, 2307.449219], [56.343029, 2924.146484], [59.591309, 2551.22583], [62.175301, 2440.033203], [65.823273, 8764.21582], [66.797073, 2882.755127], [74.531441, 2650.240234], [76.039787, 9749.238281], [77.945091, 2562.281738], [81.070557, 5718.138672], [84.745506, 2743.751953], [91.054817, 5938.692383], [92.553253, 22441.826172], [93.07019, 7702.943359], [95.085876, 7440.637207], [104.070847, 4309.250977], [105.069862, 15184.994141], [107.085808, 10443.201172], [109.101784, 4699.602539], [117.069901, 6264.695312], [117.331337, 3057.313965], [119.085426, 11642.207031], [121.101227, 8969.467773], [130.064758, 3557.324707], [131.085663, 4010.054688], [132.08078, 3936.071289], [133.101105, 9383.259766], [135.116531, 8047.891602], [143.086227, 4832.361328], [144.069016, 5846.536621], [144.080673, 249266.8125], [144.09227, 6907.438965], [145.10144, 9430.117188], [146.060364, 3356.492432], [147.116653, 15065.591797], [149.132751, 5888.240723], [157.100922, 5188.630371], [158.080673, 5624.00293], [159.116776, 8939.189453], [161.107193, 7247.69043], [161.132355, 12424.022461], [163.111557, 3353.826172], [171.117386, 3535.836914], [173.131622, 6019.048828], [175.111176, 3282.662109], [175.147736, 4275.59082], [177.127197, 10283.194336], [183.116699, 4070.557373], [185.133682, 6329.186035], [187.145905, 3296.54248], [199.148163, 7419.634766], [201.16362, 5216.416504], [211.14682, 4127.664062], [213.163239, 7053.695312], [225.164932, 3418.502686], [333.219086, 3698.5354], [339.267944, 4797.348145], [414.300995, 5127.759277], [431.3255, 12901.804688], [443.326477, 85305.671875], [446.306091, 3556.20874], [449.338043, 12707.84082], [461.337646, 12258.883789], [482.333405, 5691.938965], [539.350769, 3789.874756], [563.403503, 4128.599609], [592.266174, 5396.830566], [592.409302, 173004.40625]], "ms2_explained_intensity": 0.7477}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.394000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(4-11-30(39)36-20-31(40)41)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-29(32)38)35-17-14-22-5-7-25(37)8-6-22/h5-8,21,23-24,26-29,32,35,37-38H,4,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24?,26-,27+,28+,29-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357710", "EXTRACTSCAN": "622", "SCANS": "282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "282", "FORMULA": "C34H52N2O5", "INCHIAUX": "VOVJSSVLGNEPEL-IGZNDCGDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-01b9-1900050000-259459a5fc16c949e566"}, "peaks": [[61.264599, 11246.894531], [63.26593, 91427.945312], [67.054832, 14690.779297], [70.438339, 6571.208984], [76.039963, 70414.023438], [79.054718, 27119.820312], [81.070511, 54563.839844], [83.870934, 6824.107422], [91.054733, 26951.164062], [92.549377, 43450.429688], [92.55574, 12554.569336], [93.070396, 78769.796875], [94.290237, 7018.190918], [95.086014, 74355.507812], [103.054497, 21912.642578], [105.07019, 105756.921875], [107.085747, 92608.296875], [109.101334, 41044.207031], [119.085678, 84642.203125], [120.080566, 38928.160156], [121.06488, 979092.3125], [121.101158, 81019.984375], [122.096588, 20217.957031], [123.117592, 9892.277344], [130.064835, 13369.71582], [131.085312, 31700.076172], [133.101089, 78561.414062], [135.116806, 80781.46875], [137.096573, 8562.047852], [138.091064, 250503.421875], [143.085251, 14449.727539], [144.080872, 11203.115234], [145.101089, 56633.109375], [147.116653, 102770.734375], [149.095886, 10575.083984], [149.13237, 71567.929688], [156.066086, 14291.855469], [156.128922, 9106.051758], [157.101028, 16874.867188], [158.081299, 54126.179688], [158.093857, 13357.112305], [159.116379, 82087.507812], [161.09584, 15607.104492], [161.132492, 73867.101562], [163.111374, 54284.808594], [163.147888, 47069.261719], [165.126511, 8827.479492], [169.101578, 17068.494141], [171.117172, 28406.708984], [173.13269, 30553.761719], [174.091019, 12858.183594], [175.111755, 28210.505859], [175.147934, 79058.1875], [177.127182, 115284.585938], [177.141312, 10847.642578], [183.116943, 11871.330078], [185.132706, 30068.730469], [187.148376, 24406.417969], [189.127502, 26782.314453], [189.163696, 12779.702148], [191.143066, 17426.671875], [197.132751, 14881.279297], [197.472565, 8216.557617], [199.148026, 21028.9375], [201.163544, 50183.425781], [202.086105, 15873.095703], [210.112976, 8302.352539], [211.147659, 18996.570312], [213.163498, 20420.511719], [215.179413, 28190.957031], [217.15918, 11795.745117], [225.16153, 11210.3125], [227.180023, 10921.120117], [229.159531, 12803.757812], [229.193298, 9192.407227], [231.173065, 10533.416016], [238.145157, 10786.75293], [239.179398, 20826.3125], [240.42189, 8886.259766], [257.190338, 12833.602539], [264.159698, 9808.336914], [321.257599, 38497.347656], [339.26593, 43068.535156], [414.299927, 34664.804688], [431.328064, 16303.703125], [449.337006, 13644.929688], [533.371765, 26925.673828], [551.385132, 184060.453125], [569.393982, 1663214.0], [570.400391, 11420.818359]], "ms2_explained_intensity": 0.6803}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.394000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(4-11-30(39)36-20-31(40)41)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-29(32)38)35-17-14-22-5-7-25(37)8-6-22/h5-8,21,23-24,26-29,32,35,37-38H,4,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24?,26-,27+,28+,29-,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357711", "EXTRACTSCAN": "623", "SCANS": "283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "283", "FORMULA": "C34H52N2O5", "INCHIAUX": "VOVJSSVLGNEPEL-IGZNDCGDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-01b9-1900040000-8f27536a13e7a8ae5af9"}, "peaks": [[53.160091, 8859.227539], [55.054989, 15500.607422], [55.70647, 9456.189453], [63.262348, 17094.828125], [63.26593, 131653.46875], [67.05497, 25752.707031], [76.040031, 95280.75], [76.944473, 9766.742188], [79.054787, 28418.75], [81.070541, 82867.046875], [83.086067, 35476.417969], [91.054718, 73586.882812], [92.550812, 49818.597656], [92.55584, 13265.84668], [93.070389, 159049.84375], [95.085968, 91180.882812], [103.054649, 53216.269531], [105.070236, 155120.125], [107.0858, 143729.21875], [109.064827, 10544.057617], [109.10144, 73818.054688], [111.08036, 10931.478516], [117.069557, 17583.054688], [119.085587, 109246.53125], [121.064873, 1860661.75], [121.101067, 133738.265625], [122.068153, 10312.681641], [122.096802, 33313.414062], [123.117233, 23355.294922], [131.085587, 48273.789062], [131.464493, 10959.049805], [133.101227, 128841.375], [135.11676, 134334.40625], [137.09613, 18931.246094], [138.091202, 365288.21875], [143.085922, 24522.921875], [144.093109, 11113.450195], [145.100937, 94132.398438], [147.116699, 142564.828125], [149.095749, 14723.679688], [149.132431, 86065.734375], [155.644089, 12392.548828], [156.065384, 16568.134766], [157.100983, 26590.181641], [158.081024, 72110.546875], [159.116653, 114640.414062], [161.095963, 13136.538086], [161.132172, 133394.015625], [163.111847, 66907.84375], [163.148468, 51717.515625], [169.101334, 37910.71875], [171.116776, 28638.908203], [173.13176, 51749.78125], [175.111084, 59429.644531], [175.147644, 95949.570312], [177.126999, 102758.859375], [183.117401, 37623.382812], [185.132736, 45699.496094], [187.147446, 53618.988281], [189.127762, 53801.992188], [189.16362, 21674.898438], [191.143326, 26361.773438], [197.132706, 17977.242188], [199.14772, 39674.742188], [201.163651, 79125.335938], [203.142593, 25686.662109], [211.146149, 48707.671875], [212.129135, 10717.746094], [213.164139, 31308.162109], [215.179108, 58486.234375], [217.157776, 16276.180664], [225.162857, 15739.134766], [227.179626, 17572.509766], [229.158371, 39852.921875], [229.194305, 19340.832031], [238.144363, 25210.115234], [239.179657, 29562.078125], [241.193817, 11353.439453], [243.209793, 22782.5625], [250.143799, 12492.905273], [257.18927, 28936.960938], [304.190186, 10739.679688], [321.258118, 46857.558594], [339.268311, 59067.019531], [414.301239, 33350.289062], [477.19458, 13018.15918], [551.384399, 27806.236328], [569.39447, 2383262.0], [570.395142, 79805.523438]], "ms2_explained_intensity": 0.6887}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.373000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O6/c1-17(6-9-24(34)31-16-25(35)36)20-7-8-21-26-22(11-13-30(20,21)5)29(4)12-10-19(14-18(29)15-23(26)33)32-28(2,3)27(37)38/h17-23,26,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23-,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357712", "EXTRACTSCAN": "624", "SCANS": "284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "284", "FORMULA": "C30H50N2O6", "INCHIAUX": "ZXCKJWIHDYOPRU-BOWQPFPUSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0kai-1941310000-b49ee16dd51d0cadd625"}, "peaks": [[51.590309, 3794.701904], [53.591591, 14236.186523], [55.054958, 8966.973633], [55.592682, 14126.662109], [58.065689, 3895.537598], [67.054749, 11062.470703], [69.070534, 5494.157227], [74.096817, 5003.021484], [76.039886, 65441.328125], [79.054657, 12835.397461], [81.066788, 2986.850098], [81.070488, 30272.779297], [83.085793, 4391.959961], [85.065102, 13539.923828], [91.054626, 13112.108398], [92.549721, 20208.953125], [92.556053, 6700.12207], [93.070312, 39403.285156], [95.049477, 7246.583496], [95.080498, 3371.203613], [95.085953, 42989.589844], [97.101959, 4278.989258], [100.075653, 5066.269043], [102.055107, 8054.181641], [104.070671, 10008.456055], [105.070122, 47577.292969], [107.078949, 5847.893066], [107.085747, 72941.03125], [109.064873, 6276.115723], [109.101486, 39061.289062], [111.080437, 3818.273193], [112.075729, 8143.924316], [113.856949, 3388.583008], [114.054779, 4888.759766], [114.091873, 3731.031006], [117.069717, 10141.115234], [119.077568, 5504.100098], [119.085548, 68076.84375], [119.093323, 6638.946777], [121.09304, 5499.85498], [121.101173, 61545.785156], [123.080406, 9550.360352], [123.116379, 10053.664062], [125.095673, 10583.130859], [128.087448, 3064.07251], [128.447327, 3454.586182], [129.069641, 8756.365234], [130.06488, 7153.13916], [131.085342, 31813.220703], [133.100967, 84314.6875], [135.080093, 6749.76123], [135.107147, 5346.321289], [135.116699, 61420.882812], [137.095673, 14273.422852], [137.131607, 3722.734863], [142.077484, 4125.046875], [143.085144, 22824.46875], [145.101074, 59438.320312], [147.080139, 5383.749023], [147.116547, 82742.992188], [149.095825, 12814.125], [149.132294, 42396.371094], [151.111435, 20687.037109], [152.106461, 4519.194336], [153.090454, 5120.411133], [155.084946, 11748.995117], [156.065445, 8087.09082], [156.093475, 3539.519531], [156.137939, 6391.782227], [157.100922, 44408.820312], [158.080917, 64586.226562], [159.116516, 68769.140625], [160.12471, 4165.48291], [161.095459, 11626.578125], [161.131912, 43004.089844], [163.111557, 35667.582031], [163.147537, 8026.798828], [165.127304, 15787.223633], [166.123215, 6398.219238], [167.106064, 5964.109375], [169.100967, 23180.818359], [171.116623, 36517.050781], [173.095413, 7932.144043], [173.132141, 42516.933594], [175.111404, 28837.384766], [175.147522, 29710.646484], [177.127167, 46329.160156], [179.106262, 9119.166992], [181.100189, 6956.137207], [181.121674, 8207.920898], [183.116226, 20736.232422], [185.131607, 28646.822266], [187.111282, 8861.253906], [187.148575, 32415.244141], [189.127167, 37014.335938], [189.163528, 12388.105469], [191.105423, 5113.250977], [191.142395, 20976.904297], [193.121994, 15738.285156], [195.116287, 12815.376953], [195.136078, 3669.784912], [197.131989, 24470.132812], [199.147873, 35236.167969], [201.163498, 22936.775391], [203.142487, 9283.120117], [203.179169, 8030.279785], [207.118225, 6679.014648], [207.13768, 19080.328125], [209.132095, 22861.421875], [211.147827, 48592.730469], [212.126907, 9850.088867], [213.12822, 4352.956543], [213.163452, 36643.253906], [215.142624, 12080.494141], [215.178757, 12909.045898], [217.158936, 24603.134766], [219.136948, 3316.774414], [221.152679, 6172.868164], [223.146713, 12221.722656], [225.163956, 21235.990234], [226.142532, 5750.570801], [227.142914, 12372.253906], [227.178421, 15128.835938], [229.158829, 28040.785156], [229.194992, 5774.29834], [231.17421, 16729.923828], [233.152664, 6207.640137], [235.147614, 5608.216797], [235.168671, 19763.248047], [237.162811, 12967.296875], [238.143738, 16811.273438], [239.178619, 16741.736328], [241.158157, 5495.325195], [241.194061, 7055.480469], [243.173691, 31454.902344], [245.190018, 7839.470703], [247.168289, 15402.360352], [249.162018, 8018.666504], [249.185364, 5922.610352], [249.457016, 3687.471191], [250.143051, 3876.545654], [251.178925, 12533.486328], [252.15947, 16942.095703], [253.159073, 8419.445312], [253.193771, 9229.78418], [255.173233, 6902.664062], [255.209747, 4798.812012], [257.189026, 7591.644043], [261.184448, 11228.263672], [263.17746, 7986.094727], [264.158691, 14448.25293], [265.195526, 16437.232422], [266.173004, 6284.994141], [267.173859, 5915.719238], [269.18988, 15487.061523], [271.204437, 14843.757812], [277.216827, 41787.375], [279.173096, 7405.887695], [279.209564, 6455.841309], [281.189178, 9057.209961], [283.205383, 13628.03125], [287.199921, 47314.203125], [292.190125, 26449.429688], [293.189362, 10096.584961], [295.204193, 4833.976562], [301.215027, 14849.037109], [304.188141, 8830.276367], [306.204803, 4979.539551], [315.230621, 5969.303711], [318.20694, 8741.745117], [332.220703, 7580.601562], [346.236938, 22089.707031], [351.227386, 3991.935791], [352.245605, 6741.054199], [358.237061, 8651.390625], [361.29068, 5075.178223], [365.284393, 7613.80957], [371.272003, 18896.878906], [379.297882, 8160.274414], [381.275665, 10011.487305], [389.283051, 84176.773438], [399.822601, 3695.724365], [407.293701, 147374.546875], [412.35257, 3614.631836], [414.371643, 7573.104492], [425.304108, 65471.132812], [436.317383, 13247.375977], [440.314148, 5567.815918], [454.332275, 24407.794922], [456.345184, 7920.154297], [464.315125, 79374.132812], [482.325439, 258868.25], [482.383057, 3648.981934], [500.335876, 272542.8125], [500.394653, 3225.258789], [517.362122, 4709.459473], [535.372253, 12622.910156]], "ms2_explained_intensity": 0.9659}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.373000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O6/c1-17(6-9-24(34)31-16-25(35)36)20-7-8-21-26-22(11-13-30(20,21)5)29(4)12-10-19(14-18(29)15-23(26)33)32-28(2,3)27(37)38/h17-23,26,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23-,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357713", "EXTRACTSCAN": "625", "SCANS": "285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "285", "FORMULA": "C30H50N2O6", "INCHIAUX": "ZXCKJWIHDYOPRU-BOWQPFPUSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0gw0-2921110000-8bfa5dc8d549bcbadd94"}, "peaks": [[55.054909, 4907.259766], [55.170422, 2400.39624], [55.910339, 2588.54541], [56.773472, 2888.314941], [58.065922, 30602.263672], [59.485729, 9494.048828], [67.054741, 9167.671875], [69.070473, 3174.463135], [72.081398, 4220.036133], [74.066109, 2633.958008], [75.02652, 6455.968262], [76.036087, 4405.300293], [76.039864, 49071.605469], [76.076012, 6099.019531], [76.269112, 2628.459473], [76.732338, 2635.226807], [79.054611, 8119.876465], [81.070396, 26707.070312], [83.085693, 6851.891113], [85.064957, 6347.950684], [86.060432, 5892.895508], [86.096764, 6898.103027], [87.044449, 4139.427246], [91.054573, 11667.65332], [92.551804, 23998.521484], [93.07029, 27164.455078], [95.0858, 33452.945312], [104.04277, 3178.251465], [104.070808, 176640.5625], [105.070007, 33835.246094], [107.080231, 3420.19873], [107.085716, 41383.890625], [109.064697, 3029.864746], [109.101624, 21221.25], [111.080643, 3522.889648], [112.075653, 3699.725586], [117.06974, 7147.038574], [119.085472, 42782.234375], [121.10099, 43321.65625], [123.080307, 6836.679688], [123.116478, 8293.628906], [125.095238, 5351.717773], [129.421616, 3027.493164], [131.085419, 18700.888672], [133.100906, 52097.289062], [135.079285, 5108.200684], [135.116623, 42479.242188], [138.090927, 3292.607178], [142.077957, 3249.860596], [143.084991, 10629.588867], [145.100937, 32845.230469], [147.116623, 64323.976562], [149.095657, 5922.766602], [149.132019, 39036.308594], [151.111542, 7418.748047], [156.065628, 8814.995117], [157.100891, 18615.59375], [158.080963, 50372.984375], [159.11644, 39037.300781], [161.095688, 6583.34668], [161.132294, 48354.140625], [163.111252, 26726.447266], [163.147461, 22463.869141], [169.100784, 10319.256836], [171.116211, 12518.194336], [173.131927, 18421.113281], [175.11145, 22761.099609], [175.147644, 47946.035156], [177.127151, 42833.644531], [183.116379, 10612.688477], [185.132202, 17407.208984], [187.14888, 15629.648438], [189.126984, 17618.996094], [189.163879, 20120.201172], [191.142303, 13408.969727], [193.725464, 3701.973389], [195.116379, 6461.091309], [197.131592, 9426.349609], [199.147949, 17703.140625], [201.163361, 46651.335938], [203.143616, 5861.770508], [203.178238, 10179.783203], [209.132217, 5790.839844], [211.147797, 19414.367188], [212.126602, 4200.999023], [213.162796, 13722.138672], [215.178818, 30291.394531], [217.15799, 6118.496582], [224.127869, 4128.381348], [225.163269, 12136.865234], [227.142181, 4420.730469], [227.178818, 8744.829102], [229.158417, 10194.917969], [229.195618, 8076.152344], [231.173309, 4810.382324], [235.147415, 3896.682129], [238.143372, 19216.259766], [239.179428, 15705.838867], [240.156784, 3740.79248], [241.193008, 3842.022217], [243.173264, 9709.012695], [243.210251, 8026.527344], [250.142227, 5521.658203], [251.177734, 3817.600586], [252.159836, 17878.039062], [257.18869, 11424.573242], [264.158142, 13399.444336], [265.193726, 6702.337402], [266.174927, 5867.125], [279.210419, 4565.008301], [295.242645, 4820.950195], [297.25528, 6467.786133], [304.189636, 4994.353027], [320.223358, 4778.39502], [321.219604, 8031.732422], [321.256714, 36583.738281], [332.220825, 7252.494141], [339.267761, 65548.234375], [349.213806, 5145.130859], [367.224396, 4051.583496], [396.291199, 5366.04541], [414.244904, 6098.830566], [414.299652, 127022.164062], [424.250458, 4912.813965], [434.487915, 3580.994873], [489.329163, 37335.449219], [517.36377, 17685.662109], [535.367493, 191462.0]], "ms2_explained_intensity": 0.8678}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "561.388000", "EXACTMASS": "560.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O6/c1-19(6-9-26(36)33-18-27(37)38)22-7-8-23-28-24(11-15-31(22,23)3)30(2)14-10-21(16-20(30)17-25(28)35)34-32(29(39)40)12-4-5-13-32/h19-25,28,34-35H,4-18H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357714", "EXTRACTSCAN": "626", "SCANS": "286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "286", "FORMULA": "C32H52N2O6", "INCHIAUX": "IMQAGEHCMDZJQZ-XIGFRDEDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-01q9-2910020000-32ad9ce29a8e7c9427b1"}, "peaks": [[53.810768, 3353.812988], [55.055019, 9591.139648], [56.928429, 3293.255127], [60.48967, 4926.767578], [62.376419, 15435.53418], [62.48772, 7232.013672], [62.49107, 15342.826172], [65.664337, 3801.070557], [65.875992, 3496.730225], [67.054863, 21924.685547], [69.070381, 9964.0625], [72.081306, 13860.387695], [76.039879, 65883.34375], [79.054703, 20583.974609], [81.070381, 55593.082031], [81.554817, 3272.087646], [83.049606, 3528.454346], [83.085808, 10408.061523], [84.081238, 311796.46875], [84.085358, 4413.57959], [91.054428, 20207.933594], [92.550797, 18599.683594], [93.070107, 52739.582031], [95.049179, 4111.491211], [95.085823, 73174.90625], [97.101753, 3665.600342], [104.276543, 3478.682373], [105.070053, 45286.925781], [105.573303, 3306.120605], [107.085663, 86135.664062], [109.064873, 3507.051025], [109.076263, 8581.744141], [109.101334, 42131.011719], [110.079681, 7838.818848], [110.402138, 3774.981201], [112.075523, 6533.733887], [114.0914, 109705.382812], [117.069893, 6858.5], [119.085518, 62773.441406], [121.101082, 82781.671875], [123.080559, 5293.185547], [123.1166, 15041.77832], [125.095322, 6558.556152], [126.10231, 10217.533203], [127.105782, 7524.125977], [130.086044, 696759.625], [131.085464, 27031.580078], [131.108276, 6948.339844], [131.117645, 91702.1875], [133.100784, 93614.476562], [135.080231, 4846.359863], [135.116562, 61558.34375], [137.095337, 6269.318848], [143.085342, 13632.773438], [145.100952, 53943.171875], [147.080215, 6047.477539], [147.116516, 101832.757812], [149.09581, 10361.685547], [149.132263, 84110.070312], [151.111328, 10357.268555], [152.106323, 4612.507812], [156.065338, 15506.615234], [157.101013, 18648.742188], [158.080765, 98018.164062], [159.116501, 67839.015625], [161.095825, 9955.794922], [161.132095, 88113.476562], [163.099075, 5920.605957], [163.111359, 52754.457031], [163.147964, 35706.496094], [165.126419, 7793.672852], [169.100601, 12012.976562], [171.116226, 16363.160156], [172.096161, 10883.524414], [173.132324, 33784.039062], [175.111801, 28071.607422], [175.147705, 94595.5], [177.126892, 98169.0625], [177.163498, 5982.771484], [183.116379, 11882.803711], [184.096848, 6232.127441], [185.132141, 31215.035156], [187.111191, 4322.767578], [187.147675, 30640.300781], [189.126999, 29441.818359], [189.163116, 32245.140625], [191.099045, 3832.747803], [191.142212, 27037.755859], [197.132553, 14372.741211], [197.204071, 3737.980713], [199.146805, 22265.898438], [201.163177, 94060.835938], [203.142761, 16566.835938], [203.178741, 11077.302734], [209.131851, 4857.908203], [211.14769, 33001.464844], [212.127563, 5065.970215], [213.163254, 24934.984375], [215.14418, 4014.768311], [215.178772, 57021.214844], [217.158417, 12187.496094], [217.19429, 9062.442383], [224.127197, 8014.368652], [225.16272, 16282.331055], [226.141693, 5830.173828], [227.178604, 19360.226562], [229.158142, 15511.56543], [229.194901, 10194.56543], [231.173553, 11550.073242], [238.142853, 31430.912109], [239.17804, 20514.201172], [240.159424, 6324.183594], [241.194565, 9344.81543], [243.17453, 10400.351562], [243.209503, 15995.719727], [245.190231, 5769.175781], [250.143387, 11236.498047], [252.158936, 28800.695312], [255.20961, 4576.489258], [257.188141, 21203.474609], [264.158844, 17608.652344], [265.194397, 9267.780273], [266.174408, 11716.905273], [278.174255, 9028.105469], [292.189423, 10621.467773], [295.240417, 5834.13916], [297.256683, 12016.771484], [304.188782, 12849.796875], [306.205017, 9125.584961], [308.222992, 4355.248047], [320.222412, 6766.333496], [321.256744, 70339.476562], [328.330841, 4649.81543], [329.138367, 3837.316162], [332.220764, 11506.15625], [339.267365, 113162.90625], [353.508331, 3861.67041], [414.299164, 238228.421875], [414.343842, 3529.282715], [444.105316, 4564.838379], [543.381958, 29330.974609], [544.331299, 7179.212402], [544.410217, 120988.296875], [561.316467, 13956.208984], [561.388672, 331295.0625], [562.420044, 280885.0], [562.495728, 4473.007812]], "ms2_explained_intensity": 0.8304}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "561.390000", "EXACTMASS": "560.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O6/c1-19(6-9-26(36)33-18-27(37)38)22-7-8-23-28-24(11-15-31(22,23)3)30(2)14-10-21(16-20(30)17-25(28)35)34-32(29(39)40)12-4-5-13-32/h19-25,28,34-35H,4-18H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357715", "EXTRACTSCAN": "627", "SCANS": "287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "287", "FORMULA": "C32H52N2O6", "INCHIAUX": "IMQAGEHCMDZJQZ-XIGFRDEDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-01q9-2920030000-8d4c0bd0744e06e7abf1"}, "peaks": [[50.839771, 2798.332764], [60.375031, 6065.143066], [62.37645, 23312.777344], [67.054787, 14199.411133], [69.070396, 3363.735352], [70.834892, 3600.285889], [72.081444, 4086.62793], [76.03997, 53344.953125], [77.654823, 3240.780762], [79.054649, 10092.504883], [81.070427, 35291.929688], [83.086197, 5554.12207], [83.284843, 3868.875244], [84.081291, 244286.375], [85.064949, 7184.644043], [88.039726, 5194.49707], [88.45076, 3814.89624], [91.054703, 17756.535156], [92.549629, 20257.845703], [93.07032, 43952.671875], [95.049141, 5560.240234], [95.085892, 53171.386719], [105.070099, 42719.175781], [107.078941, 5538.836426], [107.085732, 71368.539062], [107.444183, 3514.095459], [109.064651, 6607.756348], [109.101532, 29315.742188], [110.079437, 4527.581055], [111.080673, 3686.463379], [112.075752, 10388.057617], [114.09156, 25239.800781], [117.070183, 8821.112305], [119.085579, 55405.234375], [121.101173, 62896.839844], [123.080238, 6238.446777], [123.117104, 9483.705078], [123.763634, 3520.826416], [125.096123, 8049.172852], [129.069641, 5375.152344], [130.086136, 460463.875], [131.085022, 24912.259766], [131.117584, 20240.240234], [133.100922, 73570.476562], [135.080643, 5379.689941], [135.116592, 53104.035156], [137.095566, 9603.172852], [138.091553, 7839.132812], [141.070694, 3805.761963], [142.208771, 3180.242432], [143.085205, 20384.443359], [145.100998, 44769.902344], [147.079865, 4384.431152], [147.116745, 76709.414062], [149.095871, 11641.941406], [149.132278, 57109.710938], [151.111313, 10654.995117], [155.085571, 8003.70459], [156.065155, 7013.442383], [157.100876, 26302.794922], [158.080887, 52087.007812], [159.116623, 63231.339844], [161.095062, 8766.37207], [161.132248, 64466.160156], [163.111252, 38512.789062], [163.147507, 22386.751953], [169.100861, 15525.188477], [171.116257, 15266.583984], [172.096268, 6443.499512], [173.096115, 4479.464355], [173.132492, 30352.986328], [175.111832, 24395.115234], [175.147812, 63972.121094], [177.126984, 68832.585938], [183.11644, 19257.923828], [185.131958, 29022.058594], [187.11171, 8134.283203], [187.147507, 24883.287109], [189.127411, 29706.949219], [189.163651, 15808.838867], [191.142792, 14417.091797], [193.104065, 3597.20752], [195.117004, 8060.258789], [197.132233, 14726.132812], [199.147491, 36253.214844], [201.163513, 52476.585938], [203.142563, 10954.263672], [203.178696, 4364.095703], [209.132462, 11356.022461], [210.112015, 3930.500732], [211.147751, 24086.210938], [213.163162, 30265.324219], [215.142883, 6742.397949], [215.178955, 31897.378906], [217.157471, 10805.266602], [221.132294, 4415.912109], [223.147354, 7686.09375], [224.127182, 7264.101562], [225.163239, 13386.984375], [226.144318, 6158.39502], [227.143448, 9377.696289], [227.17894, 13823.124023], [229.158432, 14977.311523], [229.193176, 6699.595703], [231.174164, 6238.026367], [235.147476, 5100.400879], [236.128311, 4172.094238], [237.162903, 7544.026855], [238.143997, 16212.849609], [239.142441, 3830.483887], [239.178894, 20214.210938], [240.158707, 4149.982422], [241.158203, 7570.970703], [241.194336, 5180.556641], [243.1745, 12216.198242], [243.210815, 6145.725586], [250.143295, 10383.349609], [251.179337, 5173.019043], [252.158829, 17569.462891], [253.157181, 3846.929443], [253.197281, 4842.234863], [255.174118, 8122.449219], [257.189392, 12991.448242], [263.177032, 4566.572754], [264.158447, 9495.297852], [265.193878, 4547.577148], [266.175659, 3863.889893], [283.205505, 6777.972656], [283.738007, 4380.124512], [292.190674, 4934.758301], [297.256958, 7317.058105], [302.172729, 4092.23584], [304.189941, 3713.023682], [312.807312, 4144.728027], [319.209015, 3793.729736], [319.242859, 15799.091797], [321.257111, 30415.111328], [332.223511, 5083.72168], [337.251221, 20174.035156], [339.229889, 6861.580078], [339.26767, 54025.527344], [347.237732, 11834.301758], [363.267395, 4693.88623], [365.246704, 16826.478516], [375.227753, 4509.071289], [383.258057, 6829.540527], [394.27179, 17618.402344], [404.260071, 5742.251465], [412.281952, 22205.205078], [414.300049, 60590.5], [422.268707, 22771.972656], [438.298309, 6278.77002], [440.279144, 33836.828125], [450.264923, 7235.030762], [468.27243, 6641.625977], [497.301025, 6239.953613], [503.804108, 4070.833252], [515.382263, 9445.837891], [525.292114, 9519.287109], [543.298645, 7572.211914], [543.378967, 99258.820312], [544.411438, 17606.583984], [548.740112, 4409.853516], [561.388916, 462595.90625], [562.420288, 50217.558594]], "ms2_explained_intensity": 0.8413}, {"metadata": {"COMPOUND_NAME": "Cysteamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "509.340000", "EXACTMASS": "508.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O4S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(29-12-13-35)14-18(27)15-23(26)31/h17-23,26,29,31,35H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357716", "EXTRACTSCAN": "628", "SCANS": "288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "288", "FORMULA": "C28H48N2O4S", "INCHIAUX": "QWDYSSDGYMNMQR-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0a4i-2931140000-464c9aeb32a2c2ae53a2"}, "peaks": [[51.35672, 158281.859375], [54.591751, 189649.5], [55.05489, 417981.75], [56.59304, 1674761.5], [56.59798, 188679.5], [61.011089, 614528.3125], [63.570702, 148915.21875], [67.054649, 438043.5625], [68.928909, 141658.390625], [69.070343, 240300.328125], [76.039902, 2431193.0], [76.075989, 639202.0625], [78.037727, 2753509.0], [79.054253, 515965.21875], [81.070457, 1854309.5], [82.690269, 155259.859375], [83.085693, 496279.40625], [91.054329, 796520.9375], [92.551727, 1021505.5625], [93.07032, 1923716.125], [95.085953, 2202875.75], [99.559479, 172971.40625], [102.442268, 162154.671875], [105.070213, 1726018.5], [107.085716, 2808367.5], [109.10141, 1201350.0], [111.144821, 194662.34375], [112.075478, 292998.8125], [117.06955, 209303.65625], [119.08551, 1992981.375], [121.101219, 2664353.25], [123.079857, 217169.765625], [123.116524, 413166.0625], [125.095833, 239100.75], [129.069, 348232.34375], [131.085175, 923394.0], [133.100876, 2532296.75], [135.079773, 274968.59375], [135.116531, 2865268.25], [137.095291, 357632.40625], [143.084915, 454718.8125], [145.100952, 1618404.5], [147.116455, 3937195.25], [149.094879, 322731.15625], [149.132233, 3064633.25], [151.111252, 314968.71875], [155.084793, 244371.515625], [156.064728, 644744.125], [157.100357, 722438.875], [158.080856, 3253467.0], [159.116592, 2050523.625], [161.120438, 269238.375], [161.132126, 2928264.0], [163.111557, 1828066.5], [163.135315, 184896.046875], [163.14827, 1269181.5], [169.100006, 371675.46875], [171.116013, 527053.8125], [172.095963, 227207.5625], [173.132599, 948011.8125], [175.111008, 1164896.0], [175.133743, 219954.921875], [175.14772, 3489312.75], [177.126999, 2884030.75], [177.162918, 327009.46875], [183.115677, 348505.96875], [185.132324, 954109.125], [187.147827, 1004320.0], [189.126892, 1258913.375], [189.162796, 1076069.0], [191.142273, 740322.0625], [199.147995, 887561.5], [201.163132, 2809865.75], [203.141876, 664754.75], [203.178726, 513631.375], [205.155609, 184069.578125], [211.146851, 763708.0625], [212.126648, 271399.65625], [213.164154, 1033731.25], [215.178711, 1486702.75], [217.156662, 417163.34375], [217.194122, 233792.765625], [224.126144, 349024.96875], [225.161911, 587281.6875], [226.1427, 373703.46875], [227.178574, 447139.8125], [229.156952, 834115.9375], [229.194244, 487201.125], [231.172607, 563339.8125], [238.143188, 917135.5625], [239.178009, 772345.6875], [241.192871, 392210.875], [243.172867, 466382.75], [243.208908, 815725.0], [245.189423, 306574.75], [250.142761, 406044.875], [252.159378, 1086474.125], [257.188263, 600309.25], [264.158386, 722693.375], [266.17334, 389054.78125], [267.067291, 182868.375], [278.173004, 261333.9375], [292.187988, 224121.046875], [297.254456, 278220.65625], [304.190155, 263243.75], [306.205017, 354268.1875], [318.204071, 237520.703125], [321.256836, 2523220.5], [332.21991, 423149.125], [339.267639, 4219993.0], [414.245148, 382278.84375], [414.29892, 6953910.0], [491.323853, 2102928.75], [509.335785, 27876104.0]], "ms2_explained_intensity": 0.7349}, {"metadata": {"COMPOUND_NAME": "Cysteamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "509.340000", "EXACTMASS": "508.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O4S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(29-12-13-35)14-18(27)15-23(26)31/h17-23,26,29,31,35H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357717", "EXTRACTSCAN": "629", "SCANS": "289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "289", "FORMULA": "C28H48N2O4S", "INCHIAUX": "QWDYSSDGYMNMQR-MJRCLWRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0a4i-3920260000-d0d8afe4c81aa588d40f"}, "peaks": [[50.580509, 193569.546875], [53.099388, 187566.484375], [54.591949, 655297.1875], [55.054901, 511777.375], [55.260399, 208874.8125], [56.59317, 3100636.25], [61.011211, 908243.75], [67.054817, 644271.25], [69.070328, 516733.28125], [71.49263, 220385.375], [76.036201, 235806.421875], [76.040009, 3570559.75], [78.037758, 3862325.25], [79.054619, 792602.5625], [81.07045, 3156275.5], [83.049423, 244823.984375], [83.085991, 468801.6875], [85.065079, 419625.03125], [90.037819, 408103.03125], [91.054642, 855064.75], [92.550629, 1497266.75], [93.065987, 227654.3125], [93.070374, 2387259.25], [95.08593, 3805248.0], [96.437042, 265004.5625], [102.80249, 275504.125], [104.67952, 258731.171875], [105.07019, 2695357.25], [105.165123, 236643.6875], [107.085663, 4456631.5], [109.101517, 1659556.625], [111.506027, 250706.8125], [112.07608, 293703.46875], [113.401627, 248702.828125], [117.069969, 495427.8125], [118.032173, 367830.75], [119.085548, 2879967.5], [121.10125, 4011036.75], [123.080109, 432401.46875], [131.085571, 1068281.75], [133.100952, 3831644.0], [135.116592, 4255312.0], [136.042435, 867653.4375], [137.095734, 554031.4375], [143.085526, 617505.25], [145.101166, 2229108.0], [147.116684, 4782417.0], [149.132217, 3847287.25], [155.060196, 274949.125], [155.086197, 323288.4375], [156.065384, 749084.25], [157.100632, 672464.8125], [158.080933, 3515372.0], [159.116501, 3540307.75], [161.095871, 417424.65625], [161.132187, 5108927.0], [163.111404, 2572953.5], [163.147949, 2077360.625], [169.100983, 617431.875], [171.116837, 901514.875], [172.096329, 416657.15625], [173.132233, 1758967.875], [175.111679, 1590654.125], [175.147888, 4850779.0], [177.127167, 6061809.0], [177.162323, 305282.21875], [184.096771, 313627.8125], [185.131454, 1161346.875], [187.147888, 1573969.375], [189.127304, 1477095.25], [189.163834, 1077267.75], [191.142822, 1014814.25], [197.131699, 616792.9375], [199.148026, 1086129.375], [201.163483, 4054019.0], [203.142517, 725459.25], [203.179611, 385509.6875], [205.158401, 390335.28125], [211.147232, 1400169.875], [212.960815, 248170.640625], [213.162949, 1151677.375], [215.143265, 391480.875], [215.178528, 2491442.0], [217.158615, 720030.4375], [217.194595, 387549.25], [225.162842, 719043.25], [226.1427, 397495.3125], [227.179382, 571145.3125], [229.158829, 1083205.875], [229.194809, 571605.125], [231.173935, 635697.6875], [233.387634, 265982.375], [238.143692, 1126126.0], [239.179382, 874542.6875], [240.159058, 383006.5625], [241.194946, 616440.0], [243.173157, 387411.78125], [243.210007, 796116.375], [245.190826, 294073.21875], [250.142044, 360261.28125], [251.177963, 347602.15625], [252.159851, 1385278.375], [257.189362, 1048938.125], [264.158966, 592999.25], [265.19519, 511407.3125], [266.172638, 295849.90625], [292.192352, 508743.28125], [297.255402, 596535.0], [304.188599, 440834.96875], [306.207214, 389422.3125], [318.205353, 325526.40625], [320.221893, 302298.21875], [321.256805, 2699618.5], [332.219696, 382220.1875], [339.267456, 4397020.5], [414.299591, 4237764.5], [416.299927, 339060.96875], [431.325073, 376967.6875], [446.266785, 273347.71875], [491.329376, 13630983.0], [509.339783, 58480872.0]], "ms2_explained_intensity": 0.6842}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.330000", "EXACTMASS": "552.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O6S/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(15-38)27(36)37/h16-23,26,31-32,38H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357718", "EXTRACTSCAN": "630", "SCANS": "290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "290", "FORMULA": "C29H48N2O6S", "INCHIAUX": "AYXWLDZJJOHYDC-LSXVPSKYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0ik9-2931110000-84858be272ecae178c07"}, "peaks": [[55.05481, 43184.890625], [57.717819, 39613.90625], [61.48053, 55831.054688], [67.05471, 128237.625], [69.070717, 91721.71875], [74.33049, 47051.785156], [76.022087, 55471.558594], [76.039948, 769964.4375], [79.054398, 98971.367188], [79.746223, 47043.394531], [81.070374, 327242.0625], [83.085922, 122951.78125], [85.065224, 107780.023438], [88.068481, 54796.191406], [91.054611, 200806.90625], [92.548157, 203820.125], [92.554688, 273617.71875], [93.070229, 538530.625], [95.085892, 619547.0], [97.101677, 71707.726562], [105.000557, 52249.105469], [105.070152, 492538.46875], [107.085823, 705829.25], [109.101501, 368608.53125], [117.070107, 116403.054688], [119.085579, 602025.625], [121.0933, 59402.835938], [121.10125, 720037.8125], [122.026947, 1046541.125], [123.080368, 71652.835938], [123.116409, 70598.242188], [125.096237, 72344.257812], [129.069138, 60751.429688], [131.085159, 225333.9375], [133.101028, 698277.6875], [135.099579, 46940.082031], [135.116699, 663803.5], [137.095123, 63400.753906], [140.951324, 51598.472656], [143.085434, 140901.65625], [145.1008, 496004.625], [147.116501, 946618.125], [149.09581, 70182.726562], [149.132309, 907915.8125], [151.111649, 69551.835938], [156.065598, 105182.109375], [157.100876, 228338.109375], [158.080978, 1127336.0], [159.116776, 616966.125], [161.132202, 930932.75], [163.111389, 513707.84375], [163.147873, 373007.34375], [164.104874, 53568.9375], [165.126617, 76311.945312], [169.100693, 142435.828125], [171.116257, 164370.703125], [172.094955, 105803.835938], [173.132385, 286435.78125], [175.111237, 182274.359375], [175.147781, 987659.8125], [177.126831, 530922.75], [177.161819, 73979.015625], [183.116653, 94678.140625], [184.097244, 63498.128906], [185.132111, 286231.53125], [185.14595, 51050.558594], [187.110474, 61290.75], [187.147598, 281999.3125], [189.126709, 259213.984375], [189.163361, 282669.09375], [191.142395, 270368.375], [197.132172, 88274.390625], [199.147446, 317850.65625], [201.163208, 1055476.875], [203.142548, 154141.125], [203.178635, 135361.34375], [211.147507, 320005.09375], [212.126404, 77545.421875], [213.163345, 202834.78125], [215.142853, 74384.320312], [215.179077, 607877.6875], [217.158646, 149054.140625], [217.194824, 87217.828125], [224.128098, 71091.859375], [225.162689, 118190.523438], [226.142883, 82540.835938], [227.178711, 144563.359375], [229.158127, 256907.6875], [229.194672, 184192.921875], [231.173462, 139198.09375], [238.142456, 341101.25], [239.178925, 261673.09375], [240.1586, 122499.789062], [241.194717, 81677.8125], [243.173111, 127435.351562], [243.2099, 179329.140625], [245.187851, 70748.953125], [250.142883, 106485.890625], [252.15863, 314571.1875], [257.189301, 325782.6875], [264.159332, 178982.96875], [265.194885, 67647.226562], [266.174561, 179923.96875], [271.206299, 74246.757812], [278.173126, 116451.945312], [292.188812, 125455.328125], [292.526184, 53434.429688], [297.257263, 84130.679688], [304.188812, 157366.546875], [306.207672, 108095.945312], [318.206787, 92565.09375], [321.256744, 850996.6875], [332.221252, 180562.359375], [339.267242, 1667012.75], [396.287415, 91322.382812], [414.190094, 55731.117188], [414.209656, 52234.5625], [414.299561, 3242808.0], [535.319397, 593341.6875], [553.327332, 1600244.5]], "ms2_explained_intensity": 0.9209}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.330000", "EXACTMASS": "552.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O6S/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(15-38)27(36)37/h16-23,26,31-32,38H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357719", "EXTRACTSCAN": "631", "SCANS": "291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "291", "FORMULA": "C29H48N2O6S", "INCHIAUX": "AYXWLDZJJOHYDC-LSXVPSKYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0gy9-1921120000-1e97732e6c8f12ee8deb"}, "peaks": [[55.054909, 42717.121094], [58.065609, 40731.480469], [59.479721, 76877.117188], [61.4809, 91143.53125], [67.054733, 91026.304688], [69.070267, 43112.011719], [75.105812, 25678.865234], [76.021797, 37954.675781], [76.036087, 35299.183594], [76.039902, 486694.8125], [79.054657, 102954.898438], [81.066833, 26894.900391], [81.070473, 314120.375], [83.085739, 78335.804688], [85.065086, 39400.292969], [86.989906, 44300.425781], [91.054512, 124065.429688], [92.55011, 156724.21875], [93.07019, 291111.34375], [95.085831, 485589.25], [97.101624, 24697.628906], [104.070801, 178233.765625], [105.00074, 63480.546875], [105.070122, 335698.5], [107.085716, 571573.0], [109.101486, 222170.3125], [111.079941, 27247.300781], [112.07589, 65374.414062], [117.06987, 64820.507812], [119.085632, 462766.8125], [121.101097, 456367.0], [122.027023, 577036.0], [123.116089, 64471.421875], [125.095581, 40670.65625], [129.069458, 30706.904297], [131.08522, 187928.265625], [133.100876, 518591.90625], [135.116577, 519583.96875], [138.091125, 38077.878906], [143.085159, 102658.75], [145.100967, 315785.84375], [147.116562, 658610.0625], [149.095856, 77231.90625], [149.132309, 506699.25], [151.111816, 71623.789062], [155.084717, 62852.714844], [156.064911, 71275.648438], [157.101212, 126568.460938], [158.080734, 628532.25], [158.090256, 21013.332031], [159.116699, 462885.90625], [161.132019, 613788.25], [163.111343, 352475.53125], [163.147522, 299076.53125], [169.100464, 65715.320312], [171.116455, 115726.929688], [172.095764, 32166.431641], [173.132385, 224136.671875], [175.111679, 185719.921875], [175.147659, 633947.9375], [177.126953, 594034.75], [183.11705, 73433.015625], [184.095001, 36235.148438], [185.132095, 172699.109375], [187.111298, 43107.082031], [187.147919, 181004.296875], [189.126755, 183242.203125], [189.163559, 260018.125], [191.142456, 127597.265625], [197.131958, 79628.640625], [199.147018, 192284.046875], [201.1633, 577242.9375], [203.141998, 126275.265625], [203.178955, 70981.671875], [205.158524, 39973.746094], [211.147552, 230873.03125], [212.127518, 69553.429688], [213.162888, 178011.796875], [215.14299, 34360.179688], [215.179092, 424702.15625], [217.158768, 65862.59375], [217.194443, 36463.429688], [224.128326, 53681.136719], [225.163757, 92345.0625], [226.14325, 70143.828125], [227.178741, 109599.390625], [229.158051, 161128.453125], [229.194595, 93621.265625], [231.173233, 91740.46875], [238.142853, 169175.03125], [239.179123, 126026.757812], [240.158539, 43502.394531], [241.19313, 55283.152344], [243.173187, 81225.960938], [243.210495, 102881.898438], [245.188446, 47368.914062], [250.143539, 91651.09375], [252.159607, 226831.21875], [257.189392, 117414.421875], [264.158661, 100900.0625], [266.174316, 53045.488281], [278.173981, 42829.128906], [283.206757, 37660.019531], [292.190308, 71402.632812], [297.257294, 74312.085938], [304.190491, 55101.511719], [306.205048, 62258.964844], [318.205719, 38871.65625], [321.25705, 514302.75], [332.220215, 131045.515625], [339.26712, 792548.625], [414.299225, 1516484.5], [414.342133, 26723.697266], [489.305634, 33493.535156], [535.318726, 1584630.5], [553.328857, 1628102.625]], "ms2_explained_intensity": 0.9158}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.331000", "EXACTMASS": "552.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O6S/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(15-38)27(36)37/h16-23,26,31-32,38H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357720", "EXTRACTSCAN": "632", "SCANS": "292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "292", "FORMULA": "C29H48N2O6S", "INCHIAUX": "AYXWLDZJJOHYDC-LSXVPSKYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0ira-1920010000-279a27231da2dd058213"}, "peaks": [[50.152439, 4133.24707], [50.199341, 4143.333496], [55.018688, 6906.012695], [55.055069, 39832.914062], [58.995682, 13234.046875], [59.479549, 7261.418457], [59.48558, 9213.295898], [61.01123, 10012.69043], [61.480888, 23741.564453], [61.483521, 7061.263672], [61.486629, 9605.973633], [63.281929, 4441.424316], [66.145042, 5096.67627], [67.054947, 59027.28125], [69.033836, 4338.423828], [69.070511, 26570.21875], [72.044853, 14947.12207], [76.022186, 51337.023438], [76.035553, 9253.570312], [76.039948, 251080.65625], [77.039131, 7375.448242], [79.054741, 75119.242188], [81.070427, 200488.828125], [82.066208, 5367.054199], [83.049248, 14843.515625], [83.08606, 58616.082031], [84.044708, 21468.820312], [85.065262, 26015.568359], [86.060127, 5792.896484], [86.990242, 16683.066406], [88.022102, 8523.542969], [88.03981, 7563.710449], [91.054588, 84707.609375], [92.549782, 46119.726562], [92.55603, 10782.770508], [93.064377, 6978.493164], [93.07032, 219821.96875], [95.049347, 9957.680664], [95.08593, 259258.3125], [96.0448, 9914.919922], [96.088577, 4534.689941], [97.065002, 10297.009766], [97.101433, 15684.904297], [98.059914, 9607.932617], [100.075829, 14684.549805], [102.055, 22692.900391], [104.016693, 42920.269531], [105.000748, 48444.167969], [105.044899, 7314.146484], [105.062958, 7340.394043], [105.070122, 208466.90625], [107.085747, 293827.53125], [107.091812, 4152.372559], [107.093193, 9890.84082], [108.088982, 7133.859375], [109.064888, 22229.148438], [109.101387, 180495.34375], [110.059883, 7696.450684], [110.104446, 7991.83252], [111.080368, 18226.716797], [112.0756, 27834.283203], [114.054863, 11158.436523], [115.054253, 6030.757324], [117.069908, 36714.574219], [119.085602, 272645.71875], [119.091553, 3221.679443], [119.094353, 9391.183594], [120.089073, 8918.415039], [121.042999, 87314.914062], [121.064697, 11077.345703], [121.101189, 326642.1875], [121.110229, 8453.869141], [121.114143, 6897.812988], [122.027069, 315718.15625], [122.045914, 10319.260742], [122.104446, 7135.645508], [123.080269, 28613.328125], [123.11676, 45926.40625], [125.095978, 27194.056641], [126.054741, 8548.077148], [126.786598, 5969.685059], [127.23381, 5158.991699], [129.069824, 25620.636719], [130.050095, 7384.016113], [130.077652, 6012.286133], [131.085571, 135941.875], [133.101059, 347614.375], [134.026077, 7553.669434], [134.104828, 11178.345703], [135.080032, 22500.548828], [135.116653, 305030.25], [135.124924, 4342.220703], [135.127289, 7530.236328], [137.096237, 31378.111328], [137.131851, 7558.158691], [138.090652, 12432.695312], [139.111923, 11367.140625], [141.069382, 7371.705566], [143.085388, 63828.261719], [144.065323, 42447.464844], [144.092529, 12529.875977], [145.101013, 236153.265625], [145.110641, 4257.743652], [145.112732, 7510.63623], [146.105637, 7105.438965], [147.080368, 9598.701172], [147.116531, 413424.1875], [148.120224, 11220.447266], [149.096085, 43759.472656], [149.132233, 245368.5], [151.111664, 27437.330078], [152.106476, 12077.154297], [155.08493, 40203.863281], [156.064926, 62636.207031], [156.09256, 11770.28418], [157.100967, 107033.320312], [157.99733, 6062.073242], [158.080933, 274421.46875], [158.101242, 7416.893066], [159.081238, 10382.158203], [159.103271, 8039.592773], [159.116608, 285543.4375], [159.126556, 3933.679199], [160.120041, 13267.810547], [161.09642, 29703.546875], [161.118607, 12823.195312], [161.132233, 363085.03125], [161.143066, 5639.967285], [161.146271, 8867.279297], [162.075867, 182172.25], [162.089432, 8548.827148], [162.135513, 11692.461914], [163.111481, 208976.96875], [163.13472, 10030.759766], [163.147812, 160715.34375], [164.115036, 5895.939453], [165.126968, 13208.067383], [166.121567, 10450.277344], [167.084229, 6967.32666], [169.100677, 82046.421875], [170.109253, 8902.34668], [171.116547, 93498.914062], [172.096283, 22866.277344], [173.096069, 19574.189453], [173.132309, 131657.1875], [175.111572, 153999.453125], [175.147797, 242239.171875], [176.086075, 5278.857422], [176.151245, 7385.804688], [177.12709, 261921.53125], [177.162949, 21079.111328], [178.130524, 9579.847656], [180.086548, 24553.28125], [180.138458, 9554.498047], [181.100449, 9810.135742], [183.116516, 80676.0625], [184.096039, 10868.530273], [185.131943, 116071.984375], [186.111694, 12336.181641], [186.136963, 10015.467773], [187.111389, 24915.615234], [187.147888, 127201.71875], [189.110596, 8717.618164], [189.127121, 129688.71875], [189.16333, 94787.351562], [190.167068, 9386.435547], [191.142838, 65587.75], [195.11702, 14231.526367], [196.124359, 12446.148438], [197.132355, 67097.335938], [198.111832, 23847.09375], [199.14772, 97479.921875], [200.128128, 6270.661621], [200.149246, 5429.710938], [201.127884, 11135.146484], [201.163498, 273101.46875], [201.178772, 4327.399902], [202.167114, 8102.562012], [203.143143, 53203.222656], [203.179062, 39708.707031], [205.157974, 16459.576172], [209.132462, 28649.582031], [210.111496, 8186.472656], [210.139435, 8107.127441], [211.147827, 152959.328125], [212.127274, 29790.492188], [213.128677, 7364.410156], [213.16362, 85013.546875], [215.142303, 23007.966797], [215.179001, 180553.53125], [216.182037, 6870.854492], [217.158508, 57519.339844], [217.193848, 24356.392578], [219.174332, 8656.750977], [223.148132, 11245.755859], [224.127548, 20098.720703], [224.996048, 6500.638184], [225.163467, 74263.742188], [226.143082, 19619.90625], [227.142944, 9228.433594], [227.179306, 60094.457031], [228.182587, 7017.283203], [229.158325, 92740.46875], [229.194031, 52300.835938], [231.174225, 46037.433594], [236.127106, 8922.546875], [237.161789, 10989.119141], [238.143631, 77828.617188], [239.179321, 94703.296875], [240.158325, 14513.602539], [241.19519, 27411.478516], [243.174255, 41582.234375], [243.210175, 68851.5], [245.188934, 13696.954102], [250.142929, 44825.234375], [251.178833, 15903.404297], [252.159119, 83642.0625], [253.194672, 14836.432617], [255.172684, 7616.365723], [255.207809, 10518.848633], [257.189728, 82629.976562], [257.216888, 8932.588867], [257.226532, 7201.737793], [264.159088, 55715.835938], [265.194397, 22762.435547], [266.174744, 30511.832031], [266.198975, 8771.144531], [275.183075, 5718.677734], [278.174255, 19740.810547], [279.210144, 25482.642578], [280.189117, 13688.21582], [281.223267, 10783.40332], [283.204376, 10803.251953], [292.192017, 28406.835938], [293.225281, 9475.920898], [295.241211, 22821.570312], [297.222443, 12966.964844], [297.256989, 35307.46875], [304.190125, 47102.921875], [306.206024, 22598.25], [311.237305, 10952.481445], [311.271851, 18644.904297], [318.204224, 15044.886719], [320.219757, 12776.751953], [321.222687, 16408.164062], [321.256897, 207086.78125], [321.295593, 11637.269531], [322.258972, 6941.476074], [332.220947, 27412.984375], [339.267578, 375046.1875], [340.267914, 9386.186523], [356.289856, 7118.376465], [357.276825, 11227.43457], [367.224304, 7186.261719], [367.292938, 6050.552246], [396.292267, 14307.307617], [414.24411, 12958.921875], [414.299744, 388450.9375], [415.302063, 14732.398438], [424.245911, 6390.95752], [432.314056, 8062.719238], [442.260559, 12887.06543], [442.32251, 23010.720703], [443.938507, 7366.777344], [460.270935, 10722.553711], [478.295074, 10311.035156], [517.295349, 6749.696289], [517.359375, 88782.09375], [535.312622, 96229.03125], [535.371277, 139396.09375], [553.32135, 578932.625], [554.359497, 17342.712891]], "ms2_explained_intensity": 0.9074}, {"metadata": {"COMPOUND_NAME": "cystine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "672.333000", "EXACTMASS": "671.327", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53N3O8S2/c1-17(4-7-26(37)34-14-27(38)39)20-5-6-21-28-22(9-11-32(20,21)3)31(2)10-8-19(12-18(31)13-25(28)36)35-24(30(42)43)16-45-44-15-23(33)29(40)41/h17-25,28,35-36H,4-16,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t17-,18+,19?,20-,21+,22+,23?,24+,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357721", "EXTRACTSCAN": "633", "SCANS": "293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "293", "FORMULA": "C32H53N3O8S2", "INCHIAUX": "IDPKZLRKPIYZSS-MGAKPNSWSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=C][C][S][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0ukc-2930022000-f776b83f44b70361fe4a"}, "peaks": [[58.64817, 3355.286377], [59.41864, 2943.489014], [65.160957, 3281.168701], [72.702217, 4278.181641], [74.024208, 7372.983398], [76.039757, 11339.895508], [78.887894, 2741.531006], [81.070221, 9111.209961], [92.550392, 18798.513672], [93.070099, 10377.802734], [93.293297, 4133.902344], [95.085701, 9826.129883], [104.576027, 3212.748779], [105.069801, 9894.732422], [107.085457, 13235.754883], [109.101402, 6312.489746], [119.085457, 15822.293945], [120.011414, 16341.182617], [121.100891, 13665.068359], [122.027023, 16380.46582], [131.08522, 4129.73584], [133.100586, 12718.242188], [135.11647, 13093.255859], [145.100784, 8211.702148], [147.11618, 19014.505859], [149.131897, 13840.138672], [151.9832, 52122.597656], [153.998444, 6551.623047], [158.080734, 11682.352539], [159.116425, 14346.714844], [161.132156, 13056.173828], [163.111435, 7404.302246], [163.14743, 4754.148926], [171.115646, 5746.303223], [173.132339, 7166.172363], [175.111847, 6451.785645], [175.147766, 14107.898438], [177.126816, 19357.75], [185.132141, 4924.573242], [195.025482, 8126.709961], [199.146805, 5972.627441], [201.162643, 16170.533203], [211.148361, 4204.051758], [213.162903, 6524.237305], [215.179276, 7915.063477], [239.177811, 4672.000488], [241.030609, 84179.117188], [252.1577, 4423.662598], [321.256836, 7182.196289], [337.252136, 4277.735352], [339.266693, 14495.881836], [414.298462, 15463.37207], [501.329895, 9747.257812], [533.303833, 48840.167969], [551.312073, 15190.833008], [567.28949, 5870.000977], [654.321716, 65783.429688], [672.329773, 37174.304688], [672.425842, 7496.477539]], "ms2_explained_intensity": 0.89}, {"metadata": {"COMPOUND_NAME": "cystine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "672.335000", "EXACTMASS": "671.327", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53N3O8S2/c1-17(4-7-26(37)34-14-27(38)39)20-5-6-21-28-22(9-11-32(20,21)3)31(2)10-8-19(12-18(31)13-25(28)36)35-24(30(42)43)16-45-44-15-23(33)29(40)41/h17-25,28,35-36H,4-16,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t17-,18+,19?,20-,21+,22+,23?,24+,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357722", "EXTRACTSCAN": "634", "SCANS": "294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "294", "FORMULA": "C32H53N3O8S2", "INCHIAUX": "IDPKZLRKPIYZSS-MGAKPNSWSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=C][C][S][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0udi-2920012000-ace9b3dde06a0eb53bc2"}, "peaks": [[52.394859, 2417.851807], [55.054821, 3060.859375], [71.273888, 2918.453369], [74.02404, 7514.046387], [76.039726, 14469.115234], [77.863617, 3005.564941], [79.054527, 4355.764648], [81.070549, 7838.030273], [91.055099, 3564.693848], [92.548729, 12280.615234], [92.554993, 8265.189453], [93.070053, 8230.37793], [95.085793, 13745.367188], [96.750427, 3010.133057], [105.069946, 9510.03125], [107.085579, 12173.240234], [109.101196, 8933.326172], [114.567574, 3331.574951], [117.306732, 3395.873291], [119.085564, 13869.807617], [120.011513, 15603.523438], [121.101097, 13896.444336], [122.026863, 9146.255859], [124.629723, 3535.924316], [131.08548, 4588.636719], [133.101395, 15736.639648], [135.116486, 12113.603516], [143.086014, 3571.13501], [145.10054, 9749.732422], [147.116592, 20525.130859], [149.132111, 13490.307617], [151.983078, 28225.128906], [153.998611, 6360.554688], [157.101227, 5607.136719], [158.081345, 10405.024414], [159.116241, 18610.345703], [161.132477, 17214.802734], [163.111221, 8130.108398], [163.147842, 8186.575684], [164.091629, 15819.200195], [168.011795, 3314.278809], [169.774429, 3382.824951], [171.117386, 4501.189941], [175.111572, 7202.364746], [175.147705, 10532.65332], [177.127258, 13917.15332], [185.132248, 6819.15918], [187.146896, 6145.405273], [189.127258, 3668.623535], [189.163864, 5040.021973], [199.147903, 4043.717285], [201.16275, 16669.251953], [211.146713, 4317.855957], [212.518539, 3477.349121], [215.179214, 8010.350586], [220.353119, 3517.482422], [225.163239, 4376.906738], [229.194641, 3662.643555], [239.177948, 4297.039551], [241.030945, 39802.167969], [321.257111, 9528.462891], [339.267181, 14567.375977], [414.299072, 12286.381836], [533.303162, 35753.671875], [551.313232, 23837.236328], [577.397888, 4055.446289], [585.298462, 3922.246338], [591.17218, 3471.731201], [595.392029, 6891.745605], [611.918945, 3849.709229], [654.323303, 51963.355469], [672.320557, 15857.019531], [672.430664, 25279.898438]], "ms2_explained_intensity": 0.8521}, {"metadata": {"COMPOUND_NAME": "diaminopropane_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.395000", "EXACTMASS": "505.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51N3O4/c1-18(5-8-25(34)32-17-26(35)36)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(31-14-4-13-30)15-19(28)16-24(27)33/h18-24,27,31,33H,4-17,30H2,1-3H3,(H,32,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357723", "EXTRACTSCAN": "635", "SCANS": "295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "295", "FORMULA": "C29H51N3O4", "INCHIAUX": "CQFUFNMYBNJUGG-LGFANUIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][N][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0a4i-2920240000-15f6afb55250cfe25ca3"}, "peaks": [[54.264629, 7779.941406], [54.369862, 51810.070312], [55.054989, 32600.378906], [56.262741, 10395.9375], [56.265862, 113609.796875], [56.37104, 33602.839844], [56.375099, 24063.060547], [58.065922, 124684.0625], [67.05497, 49118.324219], [69.07019, 22157.267578], [72.044724, 9952.583984], [72.081207, 19245.027344], [75.055542, 15605.083008], [75.092293, 157511.84375], [76.039909, 229152.125], [76.076332, 78101.71875], [76.785393, 5285.34668], [79.054764, 58448.160156], [81.006317, 5357.220703], [81.070419, 199707.984375], [83.049057, 9365.59375], [83.086182, 39676.382812], [85.064903, 29581.365234], [91.054573, 54856.640625], [92.552292, 46132.597656], [93.070251, 158227.625], [95.085876, 233322.640625], [97.064667, 7989.140625], [97.101257, 12046.387695], [105.070084, 178187.84375], [107.085693, 280150.78125], [108.088829, 10392.601562], [109.064308, 17398.96875], [109.101334, 108894.585938], [110.095978, 7321.820312], [111.08049, 8216.576172], [112.075432, 9914.530273], [114.091476, 188085.09375], [115.094833, 34793.277344], [117.070122, 33110.324219], [119.085587, 230644.796875], [120.088547, 7602.849121], [121.101181, 252578.328125], [123.079697, 21343.410156], [123.116699, 38106.25], [125.095497, 23780.828125], [126.59642, 8216.925781], [129.069397, 7794.697266], [131.085327, 77571.359375], [131.108765, 11470.013672], [131.117752, 171654.9375], [132.121307, 41184.597656], [133.091431, 13203.351562], [133.100952, 267980.34375], [134.104279, 10413.757812], [135.080032, 14516.857422], [135.116562, 259621.890625], [136.119568, 10478.368164], [137.095093, 25672.625], [137.13118, 5673.466797], [138.090652, 14971.285156], [141.06987, 7172.27832], [143.085236, 51419.914062], [144.092651, 9307.436523], [145.100937, 167290.609375], [147.116501, 287296.15625], [149.095596, 34387.003906], [149.132263, 212193.90625], [150.135803, 7702.685547], [151.110916, 25949.322266], [155.084396, 17657.052734], [156.06456, 24643.105469], [157.090317, 5292.123047], [157.100937, 49978.628906], [158.069199, 13590.776367], [158.080841, 187535.171875], [159.103333, 8196.624023], [159.116486, 204903.078125], [161.094925, 19124.070312], [161.11853, 9642.0], [161.132126, 250987.28125], [162.135223, 10765.675781], [163.111343, 126508.921875], [163.135162, 7215.402344], [163.14772, 125858.34375], [169.100327, 31964.558594], [171.116501, 50746.847656], [172.095825, 27270.962891], [173.132233, 97811.171875], [175.11174, 80259.945312], [175.147751, 229295.28125], [177.127029, 285056.1875], [177.142624, 11850.871094], [177.163223, 17876.980469], [181.100113, 7786.148926], [183.116409, 38982.703125], [185.11824, 6362.086914], [185.13205, 72177.1875], [187.111389, 16204.594727], [187.147476, 81274.765625], [189.126938, 85712.75], [189.16301, 76206.195312], [191.142532, 55699.925781], [196.12355, 9021.949219], [197.132034, 41398.640625], [199.147675, 59655.628906], [201.163376, 202919.703125], [203.142288, 35803.699219], [203.178223, 29620.4375], [205.157822, 10196.62207], [209.130692, 13357.172852], [211.147354, 72163.703125], [212.127243, 24615.210938], [213.163116, 67621.007812], [215.143219, 12897.303711], [215.178604, 139947.859375], [217.158432, 40205.457031], [217.193924, 11778.302734], [224.126526, 9690.741211], [225.163116, 35416.40625], [226.142563, 8691.676758], [227.178848, 44482.714844], [229.158356, 44720.398438], [229.194092, 42134.253906], [231.172653, 27034.708984], [237.161072, 12641.836914], [238.142944, 58573.671875], [239.178986, 53288.023438], [240.157684, 11679.844727], [241.19278, 23088.947266], [243.172729, 26120.623047], [243.209686, 27429.664062], [245.189606, 15318.588867], [250.140671, 16024.875977], [251.177582, 7074.946777], [252.159378, 71243.421875], [253.193634, 11451.294922], [254.201233, 7396.793457], [257.189209, 53762.984375], [264.157318, 34662.269531], [265.193787, 18212.068359], [266.172729, 17107.351562], [267.20929, 8339.334961], [278.174408, 14734.77832], [279.206329, 8081.505371], [280.190125, 10891.819336], [292.188324, 23679.355469], [295.239349, 9587.375977], [297.222565, 9565.578125], [297.256561, 18801.283203], [304.188202, 15655.164062], [306.204132, 19261.714844], [318.203979, 11984.461914], [321.256805, 163006.390625], [332.219391, 27789.304688], [339.267365, 253298.625], [357.273865, 8873.836914], [358.235809, 9844.905273], [368.294495, 7695.227051], [396.289978, 10463.30957], [414.299469, 395607.96875], [428.479523, 7167.757324], [443.321472, 17381.318359], [471.358551, 32685.5625], [488.393585, 162802.359375], [489.255585, 11569.581055], [489.328186, 908249.625], [506.395905, 2341473.5], [506.546661, 25845.658203], [507.339142, 408748.1875]], "ms2_explained_intensity": 0.652}, {"metadata": {"COMPOUND_NAME": "diaminopropane_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.395000", "EXACTMASS": "505.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51N3O4/c1-18(5-8-25(34)32-17-26(35)36)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(31-14-4-13-30)15-19(28)16-24(27)33/h18-24,27,31,33H,4-17,30H2,1-3H3,(H,32,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357724", "EXTRACTSCAN": "636", "SCANS": "296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "296", "FORMULA": "C29H51N3O4", "INCHIAUX": "CQFUFNMYBNJUGG-LGFANUIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][N][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0a4i-3510090000-e9a321c5f584a58b4e58"}, "peaks": [[55.055, 21559.181641], [55.128731, 12319.744141], [56.261269, 14785.775391], [56.262951, 26597.447266], [56.265869, 302587.46875], [58.065929, 366634.53125], [67.054749, 40220.890625], [68.992493, 10630.333984], [69.070282, 22694.951172], [69.74263, 11825.00293], [75.088043, 19095.363281], [75.092308, 463653.0625], [76.039864, 149479.5], [79.054626, 41178.371094], [79.271332, 12784.28418], [81.066849, 10457.022461], [81.07045, 127193.382812], [81.961861, 12134.798828], [83.085823, 26743.382812], [85.065231, 12570.616211], [91.054466, 38701.871094], [92.552277, 105535.195312], [93.070343, 119189.601562], [95.085892, 180709.296875], [105.070038, 134286.671875], [107.085693, 181980.34375], [109.064568, 13390.254883], [109.101128, 80035.867188], [117.069107, 18186.341797], [119.085518, 133007.328125], [121.101303, 146676.328125], [123.116417, 36616.046875], [126.596497, 27500.751953], [129.070282, 13188.035156], [130.188263, 14795.222656], [131.085434, 60007.511719], [133.10112, 199509.46875], [135.080521, 17744.482422], [135.11647, 167724.390625], [143.085632, 31561.142578], [145.100876, 131755.953125], [146.118774, 13387.618164], [147.116486, 190252.9375], [149.094986, 15074.101562], [149.132217, 158086.828125], [155.085236, 22310.451172], [156.064575, 17853.082031], [157.100784, 47717.839844], [158.080978, 136449.796875], [159.116577, 147295.03125], [161.095596, 24637.277344], [161.132339, 158996.25], [163.111267, 96404.742188], [163.147308, 79229.007812], [169.100845, 31984.796875], [171.116745, 42708.390625], [173.132431, 54477.628906], [175.111496, 66955.59375], [175.147552, 133765.734375], [177.127045, 210248.875], [177.162827, 14486.652344], [183.11586, 23722.644531], [185.132202, 44878.839844], [187.146942, 61681.652344], [189.126862, 53466.585938], [189.163559, 43387.050781], [191.142639, 40565.433594], [197.132065, 22842.941406], [199.147903, 49101.777344], [201.163422, 108977.679688], [203.142975, 28344.121094], [211.147781, 58322.941406], [212.126312, 17142.699219], [213.164246, 36747.085938], [215.178635, 88347.65625], [217.158997, 14239.970703], [225.163498, 34104.25], [227.179001, 25891.085938], [229.158249, 39205.691406], [229.194855, 14626.723633], [231.172867, 14251.624023], [238.143295, 29954.349609], [239.178986, 36010.78125], [241.196198, 14850.832031], [243.174774, 14886.240234], [252.158676, 39751.445312], [257.189392, 30237.419922], [264.160614, 25541.789062], [282.50412, 15158.857422], [297.257721, 19594.703125], [306.205536, 15108.012695], [321.257904, 67022.710938], [332.219574, 13158.366211], [339.268494, 109365.429688], [414.300903, 60227.925781], [471.35849, 24139.3125], [488.382172, 79536.96875], [489.368011, 216024.703125], [506.239197, 42616.160156], [506.394287, 5706494.0], [506.548767, 38884.378906]], "ms2_explained_intensity": 0.4274}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "634.452000", "EXACTMASS": "633.447", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O)NC", "INCHI": "InChI=1S/C34H59N5O6/c1-20(8-11-28(41)38-19-29(42)43)23-9-10-24-30-25(13-15-34(23,24)3)33(2)14-12-22(17-21(33)18-27(30)40)39-26(31(44)45)7-6-16-37-32(35-4)36-5/h20-27,30,39-40H,6-19H2,1-5H3,(H,38,41)(H,42,43)(H,44,45)(H2,35,36,37)/t20-,21+,22?,23-,24+,25+,26+,27-,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357725", "EXTRACTSCAN": "637", "SCANS": "297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "297", "INCHIAUX": "SJJWYSQDAFNVEP-PESNIEJOSA-N", "FORMULA": "C34H59N5O6", "SELFIES": "[C][N][C][=Branch2][=Branch1][Branch2][=N][C][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O][N][C]", "SPLASH": "splash10-001i-4910015000-72515ab8fe1fae219291"}, "peaks": [[55.0187, 7873.708008], [55.02969, 5151.672363], [55.054989, 19067.679688], [55.93137, 8801.076172], [58.817871, 6501.156738], [60.818859, 8476.479492], [65.425949, 3894.596191], [66.526207, 4597.909668], [67.054947, 32260.710938], [69.070351, 14441.186523], [70.065842, 462673.125], [70.069237, 5299.301758], [70.069923, 7216.817383], [70.490448, 35869.0625], [70.494766, 231828.15625], [70.606102, 4194.046875], [71.046677, 3474.051025], [71.050003, 31118.683594], [71.057404, 9893.326172], [71.061058, 122045.382812], [72.045097, 32762.6875], [72.069313, 5168.20459], [72.081467, 334536.125], [72.085587, 11648.939453], [72.087379, 6739.469238], [76.039978, 132901.484375], [78.966583, 4264.499023], [79.054909, 48972.136719], [81.070427, 146412.375], [81.073883, 2745.316406], [81.075302, 5333.993652], [81.184258, 4128.271973], [83.050003, 6671.047852], [83.086021, 30973.138672], [85.065277, 13004.777344], [88.076027, 16941.091797], [88.087418, 1174763.0], [88.098618, 6193.380859], [91.05471, 46502.578125], [92.549507, 21061.033203], [93.070297, 151351.984375], [93.076347, 5939.354492], [95.049248, 11042.203125], [95.085938, 180804.765625], [96.420891, 4204.430176], [97.065582, 8004.86084], [97.07637, 104110.476562], [97.101517, 6494.956543], [98.060463, 40341.503906], [99.044708, 6754.394531], [101.094841, 5012.783203], [103.054314, 4538.021484], [105.070152, 125810.054688], [107.085777, 205579.84375], [109.065079, 9644.279297], [109.101433, 88126.328125], [110.096764, 7701.599609], [111.080917, 8147.303711], [112.075882, 12280.016602], [112.087151, 74178.585938], [113.071037, 50668.332031], [114.054863, 12374.889648], [114.102829, 84094.203125], [115.086761, 107605.804688], [115.110336, 10014.914062], [116.07077, 726152.6875], [117.069839, 25661.626953], [119.085579, 160721.40625], [119.094208, 8347.907227], [121.101212, 183190.71875], [122.884117, 4938.490234], [123.080658, 14941.379883], [123.116737, 30325.701172], [125.096474, 7240.032227], [129.069977, 12513.195312], [130.077072, 5542.008789], [131.085449, 66111.0625], [133.064331, 5735.101562], [133.101135, 203190.390625], [135.0802, 15418.71875], [135.116699, 207600.0625], [135.127167, 6980.377441], [135.487427, 4302.40625], [137.095825, 21245.439453], [137.132416, 6165.083008], [138.09079, 11432.807617], [140.118179, 36509.210938], [141.066238, 13287.022461], [141.102066, 100034.78125], [141.112732, 7238.416016], [142.076889, 5093.15332], [142.133743, 190900.9375], [142.145096, 7651.318359], [143.085144, 29546.199219], [144.093399, 9172.188477], [145.101028, 115918.664062], [147.080078, 11607.259766], [147.116608, 202478.078125], [147.128265, 10614.723633], [149.095932, 20349.84375], [149.120636, 10572.824219], [149.132339, 149974.515625], [151.111679, 21636.457031], [152.106628, 7324.689941], [154.086044, 9869.553711], [155.085541, 15946.828125], [156.065063, 20077.083984], [156.094025, 7155.524902], [157.101013, 55468.5], [158.080795, 104362.03125], [158.092407, 231071.265625], [158.128555, 1196907.875], [158.610107, 6501.317871], [159.076477, 9454.086914], [159.116638, 154496.0], [159.130493, 10690.15625], [161.095993, 19663.726562], [161.132217, 168203.015625], [161.502731, 5103.078125], [163.111511, 108264.195312], [163.123581, 3571.607178], [163.14798, 66803.78125], [165.127167, 12978.532227], [166.123337, 5758.023926], [168.113007, 26423.496094], [169.100708, 23561.003906], [171.116959, 39199.109375], [172.096344, 13696.144531], [173.095535, 5692.595703], [173.132294, 74246.046875], [175.11174, 73719.554688], [175.147873, 139302.5625], [177.12709, 259502.0625], [177.142807, 11473.294922], [177.161926, 7156.089844], [178.131668, 4616.154785], [181.10054, 7058.381836], [183.116501, 26555.226562], [185.132019, 56896.445312], [186.123596, 145504.203125], [186.13739, 5893.76709], [187.148026, 56583.261719], [189.127182, 61786.25], [189.16333, 35942.742188], [191.142715, 44587.09375], [197.132599, 28763.931641], [198.111603, 6178.891602], [199.147827, 45183.433594], [201.126373, 10154.704102], [201.144577, 6696.712891], [201.163498, 149983.5], [202.142181, 9801.620117], [203.150055, 61802.507812], [203.179825, 17175.005859], [204.911148, 5537.737305], [205.158051, 10517.811523], [211.147308, 46604.449219], [212.127625, 13497.216797], [213.163239, 48124.101562], [215.143478, 16936.537109], [215.178909, 83987.539062], [217.157867, 28382.724609], [217.194885, 6986.504395], [224.127792, 7086.725098], [225.163544, 27050.978516], [227.180222, 31203.992188], [229.158524, 34084.378906], [229.194687, 15716.827148], [231.173737, 20048.210938], [238.143356, 16951.927734], [239.178482, 39285.671875], [240.158539, 7047.846191], [241.195053, 14473.803711], [243.17421, 19429.402344], [243.210342, 14473.443359], [245.189743, 6659.993652], [250.143921, 8899.720703], [251.179581, 7776.010254], [252.158478, 33916.90625], [253.195084, 11094.05957], [254.203171, 9011.451172], [255.209198, 6171.739746], [257.188538, 24034.896484], [264.158905, 17593.693359], [265.19458, 15212.675781], [266.176147, 7658.385742], [279.209808, 5733.760742], [292.190765, 11032.268555], [293.226959, 6092.56543], [297.257751, 13334.818359], [304.190247, 9033.473633], [321.256897, 58734.390625], [332.221039, 9571.706055], [339.268127, 73356.367188], [397.346527, 4908.670898], [414.300781, 43035.578125], [431.327942, 25638.121094], [439.375153, 4749.183105], [449.337982, 12646.598633], [454.331299, 8429.008789], [483.357025, 8680.913086], [485.372925, 43411.90625], [501.369873, 5309.472656], [503.382996, 134513.53125], [514.328552, 16402.927734], [526.361023, 7482.103027], [527.397583, 50600.644531], [528.377808, 41665.015625], [529.362793, 129248.851562], [544.370178, 10949.547852], [545.405029, 27123.320312], [546.393311, 5977.660156], [547.373474, 172496.578125], [571.384338, 73618.476562], [572.387512, 6170.13916], [589.393066, 33160.839844], [590.381775, 7750.975098], [590.464172, 65105.363281], [616.438965, 19569.759766], [634.452698, 4149225.25], [634.668762, 33267.875], [634.729614, 10376.507812], [635.355652, 7240.565918], [635.456055, 94730.117188]], "ms2_explained_intensity": 0.6821}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "634.453000", "EXACTMASS": "633.447", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O)NC", "INCHI": "InChI=1S/C34H59N5O6/c1-20(8-11-28(41)38-19-29(42)43)23-9-10-24-30-25(13-15-34(23,24)3)33(2)14-12-22(17-21(33)18-27(30)40)39-26(31(44)45)7-6-16-37-32(35-4)36-5/h20-27,30,39-40H,6-19H2,1-5H3,(H,38,41)(H,42,43)(H,44,45)(H2,35,36,37)/t20-,21+,22?,23-,24+,25+,26+,27-,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357726", "EXTRACTSCAN": "638", "SCANS": "298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "298", "INCHIAUX": "SJJWYSQDAFNVEP-PESNIEJOSA-N", "FORMULA": "C34H59N5O6", "SELFIES": "[C][N][C][=Branch2][=Branch1][Branch2][=N][C][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O][N][C]", "SPLASH": "splash10-001i-5800019000-254cddeaac1a8c27017a"}, "peaks": [[51.002819, 10094.454102], [55.054939, 18335.611328], [57.60046, 13374.19043], [64.074089, 13230.837891], [67.054939, 20221.996094], [68.778938, 11872.967773], [70.065826, 292769.0], [70.490494, 23661.984375], [70.49469, 187404.3125], [71.060966, 63726.527344], [72.081497, 198787.265625], [76.03994, 65285.828125], [79.054527, 22722.269531], [81.070343, 59862.449219], [81.828537, 12864.455078], [87.419327, 11772.646484], [88.087402, 670548.625], [88.092949, 24247.800781], [91.054764, 25558.304688], [92.550453, 102979.789062], [93.070137, 57267.167969], [95.085899, 88614.960938], [97.076477, 68319.476562], [98.060242, 30060.943359], [105.070107, 64007.757812], [107.085762, 97970.382812], [109.101334, 47178.492188], [112.087059, 32286.537109], [113.071007, 39399.375], [114.102547, 35620.347656], [115.086487, 86612.898438], [116.070747, 308038.46875], [119.08548, 89996.546875], [121.101219, 120430.09375], [123.116951, 14384.505859], [131.085464, 32724.523438], [133.101257, 84562.992188], [135.116394, 78783.695312], [136.45755, 13093.498047], [141.065811, 15632.183594], [141.102036, 35410.355469], [142.133682, 128211.140625], [143.085068, 28144.949219], [145.100784, 70022.664062], [147.116394, 98573.421875], [149.13208, 55566.855469], [156.065552, 19880.330078], [157.101074, 33146.355469], [158.080658, 42859.585938], [158.092499, 114940.414062], [158.128479, 771117.375], [159.116699, 77223.109375], [161.131989, 84286.140625], [163.09906, 13207.164062], [163.111481, 66020.492188], [163.147934, 45762.378906], [168.112091, 19304.357422], [169.101044, 26439.273438], [171.116104, 33226.003906], [173.131989, 46263.671875], [175.11174, 48907.273438], [175.147964, 43627.101562], [177.127411, 93978.570312], [183.116135, 16240.666992], [184.388229, 13623.196289], [185.132111, 23918.582031], [186.123871, 77614.054688], [187.14772, 49574.707031], [189.126892, 42286.125], [189.163193, 21102.912109], [191.142899, 20670.804688], [199.146957, 18329.822266], [201.163696, 55216.003906], [203.150162, 27566.847656], [211.148117, 26492.642578], [213.163605, 33586.226562], [215.178955, 50078.390625], [217.157944, 21803.681641], [229.159714, 24731.914062], [238.143326, 18322.574219], [239.178421, 30781.527344], [297.258484, 20300.826172], [321.256897, 32730.414062], [339.267853, 43839.941406], [414.299805, 19969.945312], [503.382812, 97563.09375], [527.392822, 38442.058594], [528.382202, 29595.890625], [529.368225, 22908.884766], [532.609863, 15830.844727], [546.392212, 14934.794922], [547.37384, 123410.976562], [571.383362, 36926.355469], [589.395325, 26195.349609], [590.456909, 86926.210938], [634.452454, 3441498.25], [635.454712, 38576.792969]], "ms2_explained_intensity": 0.5496}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "634.452000", "EXACTMASS": "633.447", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C34H59N5O6/c1-20(8-11-28(41)38-19-29(42)43)23-9-10-24-30-25(13-15-34(23,24)3)33(2)14-12-22(17-21(33)18-27(30)40)39(5)32(36-4)37-16-6-7-26(35)31(44)45/h20-27,30,40H,6-19,35H2,1-5H3,(H,36,37)(H,38,41)(H,42,43)(H,44,45)/t20-,21+,22?,23-,24+,25+,26+,27-,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357727", "EXTRACTSCAN": "639", "SCANS": "299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "299", "INCHIAUX": "SMDGWJMQSYPRRH-PESNIEJOSA-N", "FORMULA": "C34H59N5O6", "SELFIES": "[C][N][C][=Branch1][=C][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-001i-4910015000-72515ab8fe1fae219291"}, "peaks": [[55.0187, 7873.708008], [55.02969, 5151.672363], [55.054989, 19067.679688], [55.93137, 8801.076172], [58.817871, 6501.156738], [60.818859, 8476.479492], [65.425949, 3894.596191], [66.526207, 4597.909668], [67.054947, 32260.710938], [69.070351, 14441.186523], [70.065842, 462673.125], [70.069237, 5299.301758], [70.069923, 7216.817383], [70.490448, 35869.0625], [70.494766, 231828.15625], [70.606102, 4194.046875], [71.046677, 3474.051025], [71.050003, 31118.683594], [71.057404, 9893.326172], [71.061058, 122045.382812], [72.045097, 32762.6875], [72.069313, 5168.20459], [72.081467, 334536.125], [72.085587, 11648.939453], [72.087379, 6739.469238], [76.039978, 132901.484375], [78.966583, 4264.499023], [79.054909, 48972.136719], [81.070427, 146412.375], [81.073883, 2745.316406], [81.075302, 5333.993652], [81.184258, 4128.271973], [83.050003, 6671.047852], [83.086021, 30973.138672], [85.065277, 13004.777344], [88.076027, 16941.091797], [88.087418, 1174763.0], [88.098618, 6193.380859], [91.05471, 46502.578125], [92.549507, 21061.033203], [93.070297, 151351.984375], [93.076347, 5939.354492], [95.049248, 11042.203125], [95.085938, 180804.765625], [96.420891, 4204.430176], [97.065582, 8004.86084], [97.07637, 104110.476562], [97.101517, 6494.956543], [98.060463, 40341.503906], [99.044708, 6754.394531], [101.094841, 5012.783203], [103.054314, 4538.021484], [105.070152, 125810.054688], [107.085777, 205579.84375], [109.065079, 9644.279297], [109.101433, 88126.328125], [110.096764, 7701.599609], [111.080917, 8147.303711], [112.075882, 12280.016602], [112.087151, 74178.585938], [113.071037, 50668.332031], [114.054863, 12374.889648], [114.102829, 84094.203125], [115.086761, 107605.804688], [115.110336, 10014.914062], [116.07077, 726152.6875], [117.069839, 25661.626953], [119.085579, 160721.40625], [119.094208, 8347.907227], [121.101212, 183190.71875], [122.884117, 4938.490234], [123.080658, 14941.379883], [123.116737, 30325.701172], [125.096474, 7240.032227], [129.069977, 12513.195312], [130.077072, 5542.008789], [131.085449, 66111.0625], [133.064331, 5735.101562], [133.101135, 203190.390625], [135.0802, 15418.71875], [135.116699, 207600.0625], [135.127167, 6980.377441], [135.487427, 4302.40625], [137.095825, 21245.439453], [137.132416, 6165.083008], [138.09079, 11432.807617], [140.118179, 36509.210938], [141.066238, 13287.022461], [141.102066, 100034.78125], [141.112732, 7238.416016], [142.076889, 5093.15332], [142.133743, 190900.9375], [142.145096, 7651.318359], [143.085144, 29546.199219], [144.093399, 9172.188477], [145.101028, 115918.664062], [147.080078, 11607.259766], [147.116608, 202478.078125], [147.128265, 10614.723633], [149.095932, 20349.84375], [149.120636, 10572.824219], [149.132339, 149974.515625], [151.111679, 21636.457031], [152.106628, 7324.689941], [154.086044, 9869.553711], [155.085541, 15946.828125], [156.065063, 20077.083984], [156.094025, 7155.524902], [157.101013, 55468.5], [158.080795, 104362.03125], [158.092407, 231071.265625], [158.128555, 1196907.875], [158.610107, 6501.317871], [159.076477, 9454.086914], [159.116638, 154496.0], [159.130493, 10690.15625], [161.095993, 19663.726562], [161.132217, 168203.015625], [161.502731, 5103.078125], [163.111511, 108264.195312], [163.123581, 3571.607178], [163.14798, 66803.78125], [165.127167, 12978.532227], [166.123337, 5758.023926], [168.113007, 26423.496094], [169.100708, 23561.003906], [171.116959, 39199.109375], [172.096344, 13696.144531], [173.095535, 5692.595703], [173.132294, 74246.046875], [175.11174, 73719.554688], [175.147873, 139302.5625], [177.12709, 259502.0625], [177.142807, 11473.294922], [177.161926, 7156.089844], [178.131668, 4616.154785], [181.10054, 7058.381836], [183.116501, 26555.226562], [185.132019, 56896.445312], [186.123596, 145504.203125], [186.13739, 5893.76709], [187.148026, 56583.261719], [189.127182, 61786.25], [189.16333, 35942.742188], [191.142715, 44587.09375], [197.132599, 28763.931641], [198.111603, 6178.891602], [199.147827, 45183.433594], [201.126373, 10154.704102], [201.144577, 6696.712891], [201.163498, 149983.5], [202.142181, 9801.620117], [203.150055, 61802.507812], [203.179825, 17175.005859], [204.911148, 5537.737305], [205.158051, 10517.811523], [211.147308, 46604.449219], [212.127625, 13497.216797], [213.163239, 48124.101562], [215.143478, 16936.537109], [215.178909, 83987.539062], [217.157867, 28382.724609], [217.194885, 6986.504395], [224.127792, 7086.725098], [225.163544, 27050.978516], [227.180222, 31203.992188], [229.158524, 34084.378906], [229.194687, 15716.827148], [231.173737, 20048.210938], [238.143356, 16951.927734], [239.178482, 39285.671875], [240.158539, 7047.846191], [241.195053, 14473.803711], [243.17421, 19429.402344], [243.210342, 14473.443359], [245.189743, 6659.993652], [250.143921, 8899.720703], [251.179581, 7776.010254], [252.158478, 33916.90625], [253.195084, 11094.05957], [254.203171, 9011.451172], [255.209198, 6171.739746], [257.188538, 24034.896484], [264.158905, 17593.693359], [265.19458, 15212.675781], [266.176147, 7658.385742], [279.209808, 5733.760742], [292.190765, 11032.268555], [293.226959, 6092.56543], [297.257751, 13334.818359], [304.190247, 9033.473633], [321.256897, 58734.390625], [332.221039, 9571.706055], [339.268127, 73356.367188], [397.346527, 4908.670898], [414.300781, 43035.578125], [431.327942, 25638.121094], [439.375153, 4749.183105], [449.337982, 12646.598633], [454.331299, 8429.008789], [483.357025, 8680.913086], [485.372925, 43411.90625], [501.369873, 5309.472656], [503.382996, 134513.53125], [514.328552, 16402.927734], [526.361023, 7482.103027], [527.397583, 50600.644531], [528.377808, 41665.015625], [529.362793, 129248.851562], [544.370178, 10949.547852], [545.405029, 27123.320312], [546.393311, 5977.660156], [547.373474, 172496.578125], [571.384338, 73618.476562], [572.387512, 6170.13916], [589.393066, 33160.839844], [590.381775, 7750.975098], [590.464172, 65105.363281], [616.438965, 19569.759766], [634.452698, 4149225.25], [634.668762, 33267.875], [634.729614, 10376.507812], [635.355652, 7240.565918], [635.456055, 94730.117188]], "ms2_explained_intensity": 0.6821}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "634.453000", "EXACTMASS": "633.447", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C34H59N5O6/c1-20(8-11-28(41)38-19-29(42)43)23-9-10-24-30-25(13-15-34(23,24)3)33(2)14-12-22(17-21(33)18-27(30)40)39(5)32(36-4)37-16-6-7-26(35)31(44)45/h20-27,30,40H,6-19,35H2,1-5H3,(H,36,37)(H,38,41)(H,42,43)(H,44,45)/t20-,21+,22?,23-,24+,25+,26+,27-,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357728", "EXTRACTSCAN": "640", "SCANS": "300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "300", "INCHIAUX": "SMDGWJMQSYPRRH-PESNIEJOSA-N", "FORMULA": "C34H59N5O6", "SELFIES": "[C][N][C][=Branch1][=C][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-001i-5800019000-254cddeaac1a8c27017a"}, "peaks": [[51.002819, 10094.454102], [55.054939, 18335.611328], [57.60046, 13374.19043], [64.074089, 13230.837891], [67.054939, 20221.996094], [68.778938, 11872.967773], [70.065826, 292769.0], [70.490494, 23661.984375], [70.49469, 187404.3125], [71.060966, 63726.527344], [72.081497, 198787.265625], [76.03994, 65285.828125], [79.054527, 22722.269531], [81.070343, 59862.449219], [81.828537, 12864.455078], [87.419327, 11772.646484], [88.087402, 670548.625], [88.092949, 24247.800781], [91.054764, 25558.304688], [92.550453, 102979.789062], [93.070137, 57267.167969], [95.085899, 88614.960938], [97.076477, 68319.476562], [98.060242, 30060.943359], [105.070107, 64007.757812], [107.085762, 97970.382812], [109.101334, 47178.492188], [112.087059, 32286.537109], [113.071007, 39399.375], [114.102547, 35620.347656], [115.086487, 86612.898438], [116.070747, 308038.46875], [119.08548, 89996.546875], [121.101219, 120430.09375], [123.116951, 14384.505859], [131.085464, 32724.523438], [133.101257, 84562.992188], [135.116394, 78783.695312], [136.45755, 13093.498047], [141.065811, 15632.183594], [141.102036, 35410.355469], [142.133682, 128211.140625], [143.085068, 28144.949219], [145.100784, 70022.664062], [147.116394, 98573.421875], [149.13208, 55566.855469], [156.065552, 19880.330078], [157.101074, 33146.355469], [158.080658, 42859.585938], [158.092499, 114940.414062], [158.128479, 771117.375], [159.116699, 77223.109375], [161.131989, 84286.140625], [163.09906, 13207.164062], [163.111481, 66020.492188], [163.147934, 45762.378906], [168.112091, 19304.357422], [169.101044, 26439.273438], [171.116104, 33226.003906], [173.131989, 46263.671875], [175.11174, 48907.273438], [175.147964, 43627.101562], [177.127411, 93978.570312], [183.116135, 16240.666992], [184.388229, 13623.196289], [185.132111, 23918.582031], [186.123871, 77614.054688], [187.14772, 49574.707031], [189.126892, 42286.125], [189.163193, 21102.912109], [191.142899, 20670.804688], [199.146957, 18329.822266], [201.163696, 55216.003906], [203.150162, 27566.847656], [211.148117, 26492.642578], [213.163605, 33586.226562], [215.178955, 50078.390625], [217.157944, 21803.681641], [229.159714, 24731.914062], [238.143326, 18322.574219], [239.178421, 30781.527344], [297.258484, 20300.826172], [321.256897, 32730.414062], [339.267853, 43839.941406], [414.299805, 19969.945312], [503.382812, 97563.09375], [527.392822, 38442.058594], [528.382202, 29595.890625], [529.368225, 22908.884766], [532.609863, 15830.844727], [546.392212, 14934.794922], [547.37384, 123410.976562], [571.383362, 36926.355469], [589.395325, 26195.349609], [590.456909, 86926.210938], [634.452454, 3441498.25], [635.454712, 38576.792969]], "ms2_explained_intensity": 0.5496}, {"metadata": {"COMPOUND_NAME": "gamma-Glu-Cys_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "682.372000", "EXACTMASS": "681.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H55N3O9S/c1-18(4-8-27(39)35-16-29(41)42)21-5-6-22-30-23(11-13-34(21,22)3)33(2)12-10-20(14-19(33)15-26(30)38)36-24(31(43)44)7-9-28(40)37-25(17-47)32(45)46/h18-26,30,36,38,47H,4-17H2,1-3H3,(H,35,39)(H,37,40)(H,41,42)(H,43,44)(H,45,46)/t18-,19+,20?,21-,22+,23+,24+,25+,26-,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357729", "EXTRACTSCAN": "641", "SCANS": "301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "301", "FORMULA": "C34H55N3O9S", "INCHIAUX": "NTLWBFRPLICLCG-KNECHXBXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-001i-2920003000-f7a2cd114f7bbc15ecef"}, "peaks": [[52.691761, 13995.816406], [55.055111, 20045.232422], [67.054817, 32822.304688], [73.817612, 33829.539062], [75.818733, 39730.773438], [76.022057, 66243.460938], [76.039757, 74097.117188], [78.456741, 17398.1875], [79.05468, 29739.769531], [79.373917, 17811.613281], [81.070312, 83529.757812], [84.044968, 179511.515625], [85.066017, 16357.466797], [91.054497, 58247.035156], [92.548714, 68092.726562], [92.555038, 47960.214844], [93.070183, 95094.742188], [95.085716, 81079.851562], [96.890587, 17034.029297], [101.026543, 19645.960938], [102.055199, 26636.986328], [105.000664, 46672.140625], [105.070053, 97027.101562], [107.085701, 127017.851562], [109.101311, 38039.121094], [119.085533, 96048.773438], [121.101021, 120782.71875], [122.027077, 526165.4375], [129.070038, 20879.882812], [129.163513, 19332.722656], [130.049774, 304820.5], [131.085617, 40520.328125], [132.520309, 19711.921875], [133.100845, 116576.0], [135.116425, 128310.09375], [142.032059, 122247.171875], [143.085205, 31525.646484], [145.101044, 91255.195312], [147.116684, 167430.0625], [149.132248, 128687.320312], [157.100922, 52089.847656], [158.08139, 75336.0625], [159.116241, 103704.460938], [161.132294, 144504.234375], [163.111679, 89047.210938], [163.147919, 41999.304688], [165.472031, 21590.951172], [171.116608, 34756.1875], [173.132019, 46460.203125], [175.111496, 24275.685547], [175.14798, 128078.421875], [177.127106, 163096.15625], [185.132812, 37876.210938], [187.1483, 37531.960938], [188.03717, 170702.6875], [189.126785, 44417.710938], [189.163788, 34239.417969], [191.142334, 27742.613281], [197.132278, 23891.945312], [199.148148, 52849.882812], [201.162704, 104378.359375], [211.147629, 45764.175781], [213.163498, 30399.785156], [215.179077, 58434.890625], [223.232498, 19154.326172], [223.305069, 18572.789062], [225.163055, 20570.962891], [233.060364, 26632.708984], [234.042679, 195743.171875], [251.069046, 580814.3125], [251.093826, 34870.921875], [252.159546, 22758.923828], [321.257507, 43900.238281], [339.267792, 106766.828125], [414.300018, 69933.945312], [450.30191, 20682.212891], [468.311279, 25361.150391], [535.315247, 35047.09375], [539.063477, 22779.078125], [543.34259, 50605.335938], [664.361084, 639192.4375], [665.371887, 20996.919922], [682.280334, 15588.807617], [682.371826, 769376.625], [682.489502, 39694.964844], [685.381714, 24628.722656]], "ms2_explained_intensity": 0.8385}, {"metadata": {"COMPOUND_NAME": "gamma-Glu-Cys_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "682.372000", "EXACTMASS": "681.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H55N3O9S/c1-18(4-8-27(39)35-16-29(41)42)21-5-6-22-30-23(11-13-34(21,22)3)33(2)12-10-20(14-19(33)15-26(30)38)36-24(31(43)44)7-9-28(40)37-25(17-47)32(45)46/h18-26,30,36,38,47H,4-17H2,1-3H3,(H,35,39)(H,37,40)(H,41,42)(H,43,44)(H,45,46)/t18-,19+,20?,21-,22+,23+,24+,25+,26-,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357730", "EXTRACTSCAN": "642", "SCANS": "302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "302", "FORMULA": "C34H55N3O9S", "INCHIAUX": "NTLWBFRPLICLCG-KNECHXBXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-001i-2930003000-f50bc290d3df20b1b16e"}, "peaks": [[55.054909, 9011.030273], [58.99585, 10263.452148], [60.928211, 6580.401855], [64.522682, 7783.656738], [66.584717, 7325.787109], [67.054932, 8640.118164], [69.070473, 10041.0], [73.81765, 11129.268555], [75.819122, 48855.25], [76.021942, 38536.320312], [76.039993, 57654.648438], [79.054626, 24617.160156], [81.070473, 68674.835938], [84.044922, 140988.0625], [85.462898, 8863.647461], [86.990273, 15571.848633], [91.054619, 27592.027344], [92.548866, 36251.828125], [92.555153, 17449.609375], [93.070442, 61155.511719], [95.085907, 70088.742188], [96.185249, 7398.325195], [97.610077, 7790.346191], [101.198608, 7112.205078], [102.055267, 14173.110352], [105.000519, 35260.15625], [105.069969, 58202.457031], [107.085716, 83070.046875], [109.10144, 33746.390625], [112.075981, 8325.087891], [119.085503, 76169.59375], [119.528671, 7736.641602], [121.101303, 83517.632812], [122.027023, 383844.5625], [123.116798, 14545.256836], [130.049728, 264392.71875], [131.085327, 26870.765625], [133.100739, 93246.484375], [135.080582, 10233.650391], [135.116562, 63672.996094], [137.096222, 7576.968262], [142.031845, 112139.757812], [143.085556, 14522.917969], [145.100952, 59674.417969], [147.116531, 89575.40625], [149.132477, 68220.953125], [151.111084, 9821.761719], [151.156219, 7883.881836], [156.064972, 15276.058594], [157.1008, 27956.251953], [158.081116, 37293.988281], [159.116608, 70575.109375], [161.096161, 10985.733398], [161.132446, 75838.101562], [163.111557, 51268.160156], [163.147934, 33552.074219], [166.123932, 9106.865234], [169.10051, 21705.330078], [171.116333, 16918.951172], [173.09523, 8016.901855], [173.132294, 26738.751953], [175.111588, 39409.730469], [175.147751, 51768.714844], [177.126846, 71983.625], [183.116623, 21953.951172], [185.132263, 26321.111328], [187.05217, 12201.303711], [187.147705, 39961.832031], [188.037369, 141767.6875], [188.063568, 8579.580078], [189.126633, 40583.136719], [189.164154, 12763.578125], [191.142914, 17558.074219], [197.131882, 14771.459961], [199.14798, 33508.546875], [200.446426, 10456.904297], [201.163528, 60300.765625], [211.148361, 33469.5], [213.163483, 34517.550781], [215.179626, 31656.416016], [216.03299, 12129.958984], [217.158081, 11592.213867], [225.163315, 11127.806641], [227.179199, 15289.228516], [229.157898, 16930.634766], [229.194046, 18975.839844], [231.041931, 9747.885742], [233.058548, 51847.613281], [234.042648, 182184.703125], [234.065598, 13645.570312], [235.211548, 8264.591797], [238.143478, 13553.55957], [239.179184, 24889.277344], [240.982254, 8764.428711], [241.196167, 10674.485352], [243.174881, 10436.387695], [251.069138, 379843.28125], [252.159607, 13058.033203], [256.233337, 10817.62793], [257.189606, 17473.78125], [264.157715, 10899.96875], [309.760223, 8655.395508], [321.258148, 60889.429688], [339.267517, 55425.234375], [353.726318, 10019.925781], [390.154358, 9561.443359], [414.299744, 27267.527344], [431.325806, 14652.643555], [449.332916, 10416.087891], [450.295288, 16052.697266], [468.312775, 11137.495117], [475.723999, 10378.763672], [493.954468, 8638.293945], [497.335358, 11816.055664], [543.34491, 22357.451172], [579.355896, 9450.987305], [664.36084, 252449.15625], [682.371887, 860234.5625], [683.378967, 13458.005859]], "ms2_explained_intensity": 0.7999}, {"metadata": {"COMPOUND_NAME": "Glucosamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "611.390000", "EXACTMASS": "610.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O9/c1-17(4-7-26(39)33-14-27(40)41)20-5-6-21-28-22(9-11-32(20,21)3)31(2)10-8-19(12-18(31)13-24(28)37)34-23(15-35)29(42)30(43)25(38)16-36/h15,17-25,28-30,34,36-38,42-43H,4-14,16H2,1-3H3,(H,33,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23+,24-,25-,28+,29-,30-,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357731", "EXTRACTSCAN": "643", "SCANS": "303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "303", "FORMULA": "C32H54N2O9", "INCHIAUX": "QCCHSMMOZCUCCP-ADSLUPEGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-03di-2910011000-8afb06e0dd77f7b08fda"}, "peaks": [[55.054981, 8557.738281], [57.758228, 4028.70874], [60.045029, 16840.412109], [65.927559, 8950.481445], [65.930794, 17415.248047], [67.054817, 9709.237305], [67.932037, 25459.513672], [68.05014, 4951.215332], [72.045067, 54780.792969], [74.489258, 3956.040771], [76.039917, 51890.339844], [79.054764, 19330.771484], [81.070442, 40604.925781], [83.086098, 8534.954102], [84.044899, 71077.390625], [85.028763, 20401.792969], [85.065002, 4315.11084], [88.482361, 4209.415527], [91.054497, 16756.021484], [92.54744, 7073.318359], [92.55381, 23216.642578], [93.070343, 43480.835938], [95.085854, 51963.832031], [96.04464, 18848.386719], [97.02877, 8716.490234], [98.060402, 23671.496094], [102.054611, 5975.529297], [105.070107, 42040.292969], [107.085747, 68369.101562], [108.044853, 4356.67041], [109.101433, 32299.183594], [109.28109, 4057.946777], [110.105087, 4666.574219], [112.075752, 8214.975586], [114.055199, 11044.508789], [117.069809, 10025.091797], [119.08548, 46744.359375], [121.101219, 59705.390625], [121.109299, 7829.802734], [123.080917, 4445.101074], [123.116814, 10444.463867], [125.095863, 6447.743164], [126.055222, 37500.800781], [127.03907, 13070.189453], [131.085541, 20953.882812], [133.061325, 6333.530273], [133.101044, 66601.851562], [135.106918, 7172.774414], [135.116608, 61668.753906], [143.085358, 12908.491211], [144.065262, 92589.414062], [145.04924, 6356.441406], [145.100937, 43082.253906], [147.116455, 88586.75], [149.095749, 9146.576172], [149.132294, 71165.796875], [151.111694, 8774.583008], [155.084717, 6932.973145], [156.064941, 9802.675781], [157.100845, 15320.276367], [158.080841, 67639.070312], [159.116486, 53897.179688], [161.132095, 73330.0], [162.021713, 5026.508301], [162.065384, 11389.003906], [162.075745, 593557.125], [163.111237, 45600.257812], [163.147598, 28219.761719], [165.12735, 7814.861816], [169.100845, 11155.135742], [171.116653, 12416.75], [173.131622, 29914.640625], [175.111847, 21001.166016], [175.147903, 57616.472656], [177.126907, 79175.585938], [179.047775, 7893.191406], [180.051544, 5254.975586], [180.086166, 201922.9375], [180.101959, 9395.276367], [183.117188, 13532.9375], [185.131866, 26291.210938], [187.147598, 22023.929688], [189.126724, 30084.417969], [189.163269, 24542.787109], [191.143021, 15342.140625], [197.13179, 8397.604492], [199.147476, 24048.082031], [201.163239, 62879.851562], [203.142838, 12790.203125], [203.178879, 9507.649414], [210.439743, 4487.898926], [211.147614, 23394.806641], [212.127716, 8662.664062], [213.162888, 22427.400391], [215.17894, 32986.984375], [217.159744, 6156.337891], [225.16362, 15022.391602], [227.179733, 12495.253906], [229.158112, 18971.154297], [229.195023, 12686.490234], [231.17337, 9420.941406], [238.143738, 20443.007812], [239.179199, 17439.433594], [240.158478, 5849.61084], [241.194885, 9776.34375], [243.174133, 5481.432129], [243.209488, 9736.923828], [245.191147, 5866.114746], [250.144119, 7805.894531], [252.160034, 11275.811523], [255.209702, 6035.956543], [257.190216, 17623.255859], [264.158875, 10680.282227], [265.194824, 6603.351562], [266.174805, 5722.08252], [297.256073, 9816.68457], [306.206604, 6578.846191], [321.256989, 43457.710938], [322.257538, 6822.108887], [339.267181, 61897.105469], [340.269592, 5335.623047], [414.299438, 88576.71875], [527.345276, 5163.505859], [536.323547, 8790.884766], [557.358948, 9496.805664], [575.366333, 35933.996094], [593.379272, 355238.1875], [593.47699, 7879.133789], [593.522766, 5683.463867], [611.388733, 529567.375]], "ms2_explained_intensity": 0.8435}, {"metadata": {"COMPOUND_NAME": "Glucosamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "611.389000", "EXACTMASS": "610.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O9/c1-17(4-7-26(39)33-14-27(40)41)20-5-6-21-28-22(9-11-32(20,21)3)31(2)10-8-19(12-18(31)13-24(28)37)34-23(15-35)29(42)30(43)25(38)16-36/h15,17-25,28-30,34,36-38,42-43H,4-14,16H2,1-3H3,(H,33,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23+,24-,25-,28+,29-,30-,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357732", "EXTRACTSCAN": "644", "SCANS": "304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "304", "FORMULA": "C32H54N2O9", "INCHIAUX": "QCCHSMMOZCUCCP-ADSLUPEGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-03dl-2910022000-ee10dab8535889281510"}, "peaks": [[52.8969, 16249.991211], [55.054859, 36158.75], [59.476971, 15973.767578], [60.045151, 126757.015625], [63.58876, 20034.359375], [65.930908, 129043.414062], [67.054863, 61197.535156], [67.932022, 103115.078125], [68.049942, 32361.242188], [69.034081, 32122.037109], [69.070572, 33288.941406], [70.065788, 22951.542969], [72.041672, 26296.777344], [72.045097, 247612.90625], [76.03685, 14742.28418], [76.039948, 179462.71875], [79.054604, 80452.742188], [81.070358, 179671.171875], [83.086067, 34898.84375], [84.04026, 31609.041016], [84.044922, 368486.4375], [84.935867, 18088.794922], [85.028954, 106896.4375], [85.065277, 24116.796875], [91.054619, 75936.523438], [92.548943, 91093.875], [92.555344, 32508.306641], [93.070221, 170764.140625], [95.085892, 187395.171875], [96.044693, 74386.21875], [97.028763, 57531.351562], [98.060463, 117700.882812], [102.055367, 23944.662109], [105.070213, 162727.390625], [107.08567, 219475.21875], [109.101433, 146627.203125], [110.550873, 19211.455078], [111.080879, 30186.830078], [112.076042, 21639.078125], [114.055183, 82754.46875], [117.070297, 38464.398438], [119.085487, 253279.984375], [121.101318, 272933.78125], [123.080193, 28418.673828], [123.116257, 37850.4375], [126.05484, 209632.9375], [127.038834, 65361.09375], [131.085327, 125539.359375], [133.101151, 253654.640625], [135.116562, 254312.25], [137.095398, 33392.4375], [143.085236, 44726.796875], [144.065369, 381049.46875], [145.049301, 50725.25], [145.100998, 189710.609375], [145.625824, 21005.876953], [147.116516, 369316.71875], [149.095657, 28007.550781], [149.132339, 193573.140625], [151.111786, 25214.189453], [154.923019, 18963.583984], [156.065628, 56610.546875], [157.100998, 74152.773438], [158.080566, 196976.015625], [159.116791, 240517.375], [161.095657, 28074.533203], [161.13208, 280791.9375], [162.061691, 35385.71875], [162.065277, 30555.25], [162.07576, 1796849.5], [163.111206, 163166.5625], [163.148422, 123979.570312], [164.091461, 21629.650391], [169.100937, 60170.648438], [171.116898, 78338.679688], [173.131897, 115923.835938], [175.111359, 129261.734375], [175.147705, 163944.359375], [177.127045, 183581.921875], [177.160919, 22111.753906], [180.086319, 452801.5625], [180.263489, 23044.132812], [183.116547, 68014.507812], [185.132034, 95802.515625], [187.113617, 22007.759766], [187.147888, 88492.679688], [189.128159, 114180.078125], [189.163925, 65204.375], [191.143188, 40690.496094], [197.132126, 42126.996094], [199.148712, 97221.828125], [201.163498, 172488.28125], [203.143051, 44142.734375], [203.179123, 30654.195312], [209.132614, 23612.59375], [211.147995, 106307.59375], [212.129242, 28893.152344], [213.163162, 63383.347656], [215.141571, 24081.238281], [215.178604, 127410.203125], [225.163666, 65761.929688], [227.179611, 37327.890625], [229.158554, 87339.46875], [229.194427, 23396.453125], [231.174866, 39554.265625], [238.143829, 44720.703125], [239.179092, 69230.054688], [241.194458, 20894.265625], [243.211273, 21793.958984], [250.144028, 42545.140625], [252.159515, 41276.71875], [257.189789, 80390.84375], [264.159149, 31436.626953], [283.203918, 20459.652344], [295.244049, 24224.277344], [304.192993, 27728.314453], [321.256989, 148410.609375], [339.267059, 150726.484375], [414.299164, 107996.171875], [527.347351, 65796.445312], [557.358276, 65108.015625], [575.365845, 121133.992188], [593.37854, 2383450.75], [611.389465, 2019699.375]], "ms2_explained_intensity": 0.8351}, {"metadata": {"COMPOUND_NAME": "glutathione_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "739.393000", "EXACTMASS": "738.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H58N4O10S/c1-19(4-8-28(42)37-16-30(44)45)22-5-6-23-32-24(11-13-36(22,23)3)35(2)12-10-21(14-20(35)15-27(32)41)39-25(34(49)50)7-9-29(43)40-26(18-51)33(48)38-17-31(46)47/h19-27,32,39,41,51H,4-18H2,1-3H3,(H,37,42)(H,38,48)(H,40,43)(H,44,45)(H,46,47)(H,49,50)/t19-,20+,21?,22-,23+,24+,25?,26?,27-,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357733", "EXTRACTSCAN": "645", "SCANS": "305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "305", "FORMULA": "C36H58N4O10S", "INCHIAUX": "PKBWPYNDUHLPHG-PKMQWJMTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring2][C][N][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch2][Branch1][C][C][C@H1][Ring2][Ring1][S][C][C][C@][Ring2][Ring2][#Branch1][Ring2][Ring2][Ring2][C]", "SPLASH": "splash10-01ti-2910000200-c1a885069ff9784e2210"}, "peaks": [[55.187939, 3196.260498], [58.255081, 3154.214844], [67.372467, 3283.633789], [69.259079, 2854.911621], [70.725189, 3548.37207], [71.444618, 2877.846924], [74.363121, 3005.696777], [76.022232, 29389.535156], [76.039749, 8207.505859], [79.054398, 4458.357422], [81.070633, 7861.59668], [83.16143, 3324.12207], [84.044594, 8893.34082], [92.548462, 8256.448242], [92.554893, 10140.080078], [93.07019, 10279.988281], [95.085869, 5687.327637], [105.070038, 9353.974609], [107.085617, 9888.447266], [109.101067, 10021.347656], [116.016418, 24500.128906], [119.085213, 13033.823242], [121.100937, 14183.355469], [127.036911, 3189.97998], [130.049423, 12677.015625], [130.065018, 10541.974609], [131.969345, 3547.486328], [133.101044, 12112.44043], [135.116379, 13258.088867], [142.031845, 22267.638672], [144.011551, 8441.955078], [145.100861, 7310.801758], [147.116516, 15533.970703], [149.132278, 8983.569336], [157.10054, 4521.452637], [159.11673, 10808.540039], [161.131912, 16520.166016], [162.021378, 51133.882812], [163.111435, 6429.453613], [170.026962, 7437.022949], [173.132111, 5020.283203], [175.110977, 3792.134766], [175.148483, 4960.608887], [176.960617, 3697.981445], [177.127029, 12844.331055], [179.048019, 51021.113281], [185.036743, 6616.637207], [189.126343, 4873.541504], [199.052429, 4461.727051], [201.163055, 7992.715332], [209.626617, 4418.024902], [211.147568, 3610.022217], [213.162872, 8270.855469], [231.04306, 11310.62207], [233.058945, 21688.943359], [245.058914, 12751.180664], [291.06424, 14651.919922], [308.089996, 15924.825195], [321.255859, 8750.12793], [339.266907, 12987.80957], [414.298523, 14725.099609], [449.903229, 3882.382568], [543.337585, 12331.581055], [646.335205, 4424.177734], [664.354492, 9743.848633], [718.174438, 4570.148438], [721.384827, 39347.804688], [739.393921, 66777.609375]], "ms2_explained_intensity": 0.8439}, {"metadata": {"COMPOUND_NAME": "glutathione_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "739.393000", "EXACTMASS": "738.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H58N4O10S/c1-19(4-8-28(42)37-16-30(44)45)22-5-6-23-32-24(11-13-36(22,23)3)35(2)12-10-21(14-20(35)15-27(32)41)39-25(34(49)50)7-9-29(43)40-26(18-51)33(48)38-17-31(46)47/h19-27,32,39,41,51H,4-18H2,1-3H3,(H,37,42)(H,38,48)(H,40,43)(H,44,45)(H,46,47)(H,49,50)/t19-,20+,21?,22-,23+,24+,25?,26?,27-,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357734", "EXTRACTSCAN": "646", "SCANS": "306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "306", "FORMULA": "C36H58N4O10S", "INCHIAUX": "PKBWPYNDUHLPHG-PKMQWJMTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring2][C][N][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch2][Branch1][C][C][C@H1][Ring2][Ring1][S][C][C][C@][Ring2][Ring2][#Branch1][Ring2][Ring2][Ring2][C]", "SPLASH": "splash10-004i-2920000200-afe4ac2e9b1bc39e9980"}, "peaks": [[54.303101, 3161.07959], [55.78735, 2739.153076], [58.99572, 4147.334961], [67.054733, 4132.795898], [75.923103, 3578.226807], [76.022186, 70244.257812], [76.039627, 15652.949219], [79.054581, 5259.196777], [80.153183, 3755.530029], [81.070396, 17733.841797], [82.154472, 5369.361328], [84.044777, 6347.605957], [87.517487, 3907.614746], [91.054497, 6694.65332], [92.553421, 24483.597656], [93.070236, 16620.251953], [95.085907, 17584.609375], [105.070007, 16344.994141], [107.085632, 21768.1875], [109.101349, 11123.779297], [111.694313, 3945.28125], [116.016449, 37325.199219], [119.085648, 20481.085938], [121.101158, 18340.279297], [122.027344, 3902.681641], [130.049759, 26834.042969], [130.064514, 5944.494141], [131.084915, 13003.960938], [131.793991, 3478.512207], [133.100723, 19981.220703], [135.116714, 21474.806641], [142.032043, 32603.308594], [144.011032, 20693.103516], [145.100861, 15284.124023], [147.116699, 24730.8125], [149.132095, 21526.244141], [157.10083, 7079.159668], [158.080765, 11165.197266], [159.116669, 20278.396484], [161.096344, 4128.502441], [161.132248, 20721.957031], [162.021606, 81196.890625], [163.111526, 11030.637695], [163.147751, 8661.452148], [170.026657, 14870.209961], [173.131561, 6591.425293], [175.112579, 4366.916016], [175.147964, 21238.6875], [177.127243, 31305.333984], [179.048233, 109369.265625], [183.117844, 4051.58374], [185.131866, 10159.976562], [189.127029, 6941.595703], [189.162872, 6043.978027], [191.142563, 5026.585449], [201.124741, 4215.257812], [201.164169, 19591.042969], [211.146561, 8223.255859], [213.16304, 12580.463867], [215.047607, 8169.739746], [215.178619, 8417.613281], [225.164963, 6053.541504], [227.17926, 4315.91748], [231.042328, 15486.910156], [233.058914, 32300.427734], [239.179855, 5019.051758], [243.174042, 5812.772949], [245.058975, 26899.824219], [252.159485, 6312.571777], [257.187958, 5232.28125], [291.062805, 17999.607422], [308.090027, 47228.136719], [321.256958, 11685.138672], [339.268555, 14764.413086], [414.298584, 9092.375977], [450.296967, 6913.942871], [468.306244, 7815.687988], [543.341064, 19851.308594], [560.151245, 4311.466797], [646.341431, 6590.248047], [698.39093, 4262.536133], [716.738098, 5528.193359], [721.383667, 68167.265625], [739.393311, 95671.828125]], "ms2_explained_intensity": 0.8877}, {"metadata": {"COMPOUND_NAME": "Homocysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "567.345000", "EXACTMASS": "566.339", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O6S/c1-17(4-7-25(34)31-16-26(35)36)20-5-6-21-27-22(9-12-30(20,21)3)29(2)11-8-19(14-18(29)15-24(27)33)32-23(10-13-39)28(37)38/h17-24,27,32-33,39H,4-16H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357735", "EXTRACTSCAN": "647", "SCANS": "307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "307", "FORMULA": "C30H50N2O6S", "INCHIAUX": "HVETWYPTFGESRF-WMSGVQFFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-029i-2921010000-f5d119242f2b24600440"}, "peaks": [[55.05505, 108171.742188], [56.050159, 86680.484375], [63.037941, 94274.3125], [67.054771, 168723.296875], [67.277931, 46114.769531], [76.036011, 73595.796875], [76.039917, 765233.25], [79.054573, 162730.78125], [81.070389, 483760.9375], [83.08593, 106167.039062], [83.152153, 52936.339844], [90.037582, 1228457.625], [91.054672, 231182.796875], [92.547707, 131242.234375], [92.554199, 228878.3125], [93.070229, 527829.6875], [95.085953, 563551.5], [96.273949, 51749.121094], [97.065247, 56098.746094], [105.069992, 501582.75], [107.085678, 799424.0625], [109.064613, 61481.265625], [109.101418, 343909.90625], [112.076157, 70276.335938], [113.925903, 50503.5625], [114.056641, 57255.335938], [117.07019, 106337.414062], [118.032059, 398143.375], [119.085587, 685827.875], [121.101196, 854558.625], [122.467667, 56155.175781], [123.080589, 77287.679688], [123.116959, 124859.296875], [125.096008, 73286.953125], [129.07077, 57367.394531], [131.08519, 295849.78125], [133.101044, 801680.25], [135.116562, 747210.0625], [136.04245, 2887962.0], [137.095764, 91966.195312], [143.085114, 137092.359375], [145.100739, 421983.375], [147.116501, 1067099.125], [149.095688, 124791.882812], [149.132385, 913997.9375], [155.085571, 92092.867188], [156.065277, 105052.171875], [157.100677, 191728.921875], [158.080933, 964059.0625], [159.116501, 586541.5], [161.095612, 91784.820312], [161.132034, 915369.5], [163.111374, 513016.0], [163.147934, 375485.0], [165.127182, 88362.242188], [169.101273, 145970.09375], [171.116791, 153601.1875], [172.097855, 79757.6875], [173.131912, 347387.6875], [175.111679, 323150.84375], [175.147781, 903416.6875], [177.126831, 854455.1875], [177.161636, 58975.222656], [180.140045, 63528.027344], [183.116409, 90167.992188], [184.098953, 51726.539062], [185.13179, 274713.9375], [186.113403, 60993.09375], [187.147156, 347219.09375], [189.127136, 337351.53125], [189.163376, 307544.9375], [191.143051, 247017.53125], [197.132782, 167679.484375], [199.147888, 243459.15625], [201.163086, 835400.9375], [203.142258, 127338.117188], [203.179108, 130499.609375], [211.147018, 271030.8125], [212.128082, 113520.007812], [213.1633, 275563.375], [215.178818, 581131.1875], [217.157578, 145731.796875], [217.193298, 71464.203125], [224.127045, 67135.296875], [225.163925, 145276.90625], [227.179245, 208337.546875], [229.158401, 190414.1875], [229.194778, 174652.875], [231.17366, 132741.859375], [238.143066, 348652.96875], [239.179001, 222723.734375], [243.17276, 95106.15625], [243.209824, 153469.390625], [245.188126, 75286.226562], [250.142776, 117302.039062], [252.158859, 334574.875], [257.189575, 237677.90625], [264.15863, 154612.390625], [266.174927, 149949.875], [278.175446, 103986.945312], [292.190216, 89046.34375], [297.256683, 133785.546875], [304.189667, 79791.1875], [306.205383, 118597.265625], [311.269684, 70498.882812], [318.204407, 95002.757812], [321.257416, 827634.4375], [332.220764, 169898.578125], [339.267273, 1303852.375], [339.305969, 77513.140625], [396.291168, 60160.789062], [414.299561, 2268093.75], [549.3349, 587467.5625], [567.345276, 2410943.75]], "ms2_explained_intensity": 0.9117}, {"metadata": {"COMPOUND_NAME": "Homocysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "567.345000", "EXACTMASS": "566.339", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O6S/c1-17(4-7-25(34)31-16-26(35)36)20-5-6-21-27-22(9-12-30(20,21)3)29(2)11-8-19(14-18(29)15-24(27)33)32-23(10-13-39)28(37)38/h17-24,27,32-33,39H,4-16H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357736", "EXTRACTSCAN": "648", "SCANS": "308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "308", "FORMULA": "C30H50N2O6S", "INCHIAUX": "HVETWYPTFGESRF-WMSGVQFFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-02vs-2920030000-3150ca4d02060c0eb449"}, "peaks": [[53.039619, 35681.277344], [55.054939, 73245.4375], [56.050129, 155603.109375], [61.037102, 189149.265625], [63.03825, 268122.8125], [67.054764, 145203.03125], [69.070587, 80566.671875], [69.553284, 37748.332031], [71.519608, 31949.5], [76.035553, 54089.507812], [76.039902, 805772.375], [79.054779, 215513.015625], [81.070473, 650775.875], [83.08596, 118954.140625], [85.065109, 53263.792969], [90.037659, 1575289.625], [91.054573, 171800.234375], [92.552711, 242114.671875], [93.070282, 551573.0625], [95.085922, 753120.1875], [97.064903, 43672.261719], [97.101837, 77944.0], [105.070091, 580189.125], [107.085716, 907523.375], [107.093033, 45143.613281], [108.392273, 40311.734375], [109.064438, 40282.367188], [109.101387, 380490.8125], [111.080353, 63784.984375], [112.076073, 80081.992188], [114.503517, 36514.675781], [114.512444, 38519.976562], [115.373917, 37274.621094], [117.069901, 131770.40625], [118.03212, 544714.5], [119.085648, 714062.75], [121.101067, 867807.0625], [123.080528, 79867.695312], [123.116768, 139616.890625], [125.09565, 62826.230469], [129.070297, 68948.453125], [131.085312, 351066.65625], [133.100952, 1009551.75], [135.116623, 1016210.0], [136.042465, 3279566.75], [137.096085, 60689.855469], [139.112091, 41165.007812], [143.085449, 154510.515625], [145.101059, 639630.0], [147.080338, 72422.335938], [147.116638, 1220569.875], [149.095718, 131047.289062], [149.132309, 1021803.5], [151.111511, 83546.5625], [155.084976, 91217.15625], [156.065613, 188753.0], [157.100479, 239503.9375], [158.080811, 1065437.875], [159.116608, 882886.3125], [161.09581, 50111.742188], [161.132141, 1159358.875], [161.144852, 81391.265625], [163.111618, 631889.4375], [163.147797, 608447.625], [165.127136, 69332.851562], [169.10144, 132924.453125], [171.115829, 225612.03125], [172.095978, 74397.726562], [173.132034, 373595.96875], [175.11203, 234695.515625], [175.147888, 1274116.5], [177.115005, 24889.5625], [177.127045, 1318913.25], [177.163254, 72589.148438], [183.116577, 158920.390625], [185.132538, 367085.25], [186.113068, 59956.023438], [187.147812, 413159.8125], [189.127182, 316656.84375], [189.163452, 406075.34375], [191.14296, 267453.78125], [197.13237, 125044.429688], [198.112091, 56245.710938], [199.148087, 272044.34375], [201.163391, 1071892.125], [203.143051, 142977.984375], [203.179184, 180273.90625], [205.158554, 44205.859375], [211.147476, 334097.625], [212.126938, 85797.835938], [213.163712, 319875.96875], [215.144226, 82005.585938], [215.179047, 721385.0625], [217.158951, 169403.890625], [217.194885, 97395.9375], [224.128036, 109903.007812], [225.164047, 207312.0], [226.143188, 71881.25], [227.179016, 213011.921875], [229.158325, 286679.75], [229.194031, 204467.015625], [231.174454, 133621.203125], [238.143112, 336497.53125], [239.178619, 313872.9375], [240.158859, 114324.09375], [241.195068, 75655.945312], [243.174698, 168553.96875], [243.210419, 153238.9375], [250.143478, 110915.03125], [252.158646, 333217.46875], [257.189911, 279687.1875], [264.158905, 197003.921875], [265.194824, 60440.476562], [266.173767, 106786.40625], [278.175323, 155683.953125], [292.190308, 107761.273438], [297.255402, 100608.648438], [304.191284, 133439.3125], [306.206268, 84429.46875], [311.236359, 48196.042969], [311.271912, 53125.882812], [318.206116, 57905.75], [321.257141, 721680.25], [332.223053, 162172.015625], [339.226685, 48541.164062], [339.267548, 1186838.375], [414.243469, 91216.59375], [414.299225, 1950008.875], [420.966492, 40149.320312], [503.329987, 72528.945312], [504.062408, 44617.246094], [549.334473, 3657130.0], [567.345215, 5117809.5]], "ms2_explained_intensity": 0.8739}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.405000", "EXACTMASS": "556.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N4O4/c1-20(5-8-28(38)34-18-29(39)40)24-6-7-25-30-26(10-13-32(24,25)3)31(2)12-9-23(15-21(31)16-27(30)37)36(4)14-11-22-17-33-19-35-22/h17,19-21,23-27,30,37H,5-16,18H2,1-4H3,(H,33,35)(H,34,38)(H,39,40)/t20-,21+,23?,24-,25+,26+,27-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357737", "EXTRACTSCAN": "649", "SCANS": "309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "309", "FORMULA": "C32H52N4O4", "INCHIAUX": "IKGGKEHQKVOYJR-WJNJCKJQSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-1900080000-9e936f7db9ba42c02345"}, "peaks": [[54.614651, 53257.667969], [55.05513, 72711.546875], [59.932621, 101491.460938], [61.93029, 375890.9375], [61.933842, 2705666.75], [67.054993, 211555.421875], [68.050079, 430353.5], [69.070633, 96316.90625], [72.068558, 81438.25], [76.039886, 633947.0], [79.05471, 252505.828125], [79.507874, 68607.445312], [80.359787, 67811.515625], [81.070251, 568849.5625], [82.708893, 69615.960938], [83.085953, 112692.1875], [85.065163, 87798.757812], [91.054657, 329211.34375], [92.55162, 493379.8125], [93.07045, 736971.625], [95.085823, 893268.25], [97.070084, 175886.546875], [97.076401, 4298721.0], [105.070107, 615464.125], [107.085709, 1136101.0], [109.076248, 18699658.0], [109.100906, 446365.25], [117.070053, 188567.40625], [119.085503, 809154.0], [121.101227, 873869.8125], [124.086929, 112631.171875], [126.102562, 24894360.0], [131.085556, 303316.875], [133.100998, 982181.8125], [135.116653, 946673.375], [138.09079, 81601.734375], [139.348984, 111128.125], [143.08548, 158391.625], [145.100815, 481233.40625], [147.11673, 902566.0625], [149.096207, 158270.46875], [149.132278, 602508.625], [149.682068, 77322.632812], [155.085464, 119212.960938], [157.100967, 223168.53125], [158.081055, 478243.25], [159.116806, 714873.75], [161.13208, 767639.125], [163.111938, 397508.3125], [163.148026, 273698.6875], [169.100754, 80077.8125], [171.116776, 178376.5], [173.132812, 302544.4375], [174.790543, 84300.6875], [175.112061, 312400.34375], [175.147171, 526222.125], [177.127075, 976199.9375], [183.116806, 108251.3125], [185.132233, 224063.625], [187.148102, 199324.875], [189.12738, 242084.453125], [189.162491, 109317.640625], [191.143021, 178447.609375], [197.131699, 128792.507812], [199.147583, 231052.703125], [201.164124, 372238.875], [211.148102, 134645.9375], [213.163544, 220618.6875], [215.17955, 310126.0], [227.178894, 130264.710938], [231.175156, 101353.875], [239.179031, 269272.875], [247.200653, 100409.578125], [252.160446, 124914.164062], [321.257355, 142485.015625], [325.410095, 85991.890625], [339.266937, 202028.9375], [403.910217, 85077.289062], [539.394531, 1994210.125], [557.226562, 311455.40625], [557.262024, 266913.46875], [557.405212, 49745220.0], [557.549316, 219910.609375], [557.586365, 400369.40625], [558.407898, 267533.40625]], "ms2_explained_intensity": 0.5608}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.406000", "EXACTMASS": "556.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N4O4/c1-20(5-8-28(38)34-18-29(39)40)24-6-7-25-30-26(10-13-32(24,25)3)31(2)12-9-23(15-21(31)16-27(30)37)36(4)14-11-22-17-33-19-35-22/h17,19-21,23-27,30,37H,5-16,18H2,1-4H3,(H,33,35)(H,34,38)(H,39,40)/t20-,21+,23?,24-,25+,26+,27-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357738", "EXTRACTSCAN": "650", "SCANS": "310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "310", "FORMULA": "C32H52N4O4", "INCHIAUX": "IKGGKEHQKVOYJR-WJNJCKJQSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2800090000-8916a5445596e711cead"}, "peaks": [[52.430199, 103220.570312], [55.05492, 162458.234375], [55.519451, 91951.703125], [55.74754, 109365.054688], [61.93037, 241857.609375], [61.933788, 2171516.5], [62.966679, 105519.40625], [68.050056, 291334.6875], [74.595978, 114078.78125], [76.039886, 347897.625], [80.029289, 96034.929688], [81.070297, 381655.8125], [83.086304, 130570.039062], [92.548767, 515833.6875], [92.555122, 289069.0], [93.070259, 320627.6875], [93.833527, 110142.460938], [95.085823, 288628.25], [97.076363, 3879263.75], [104.805908, 106329.90625], [105.070137, 310699.59375], [107.085587, 453890.84375], [109.07621, 16136629.0], [109.101387, 242665.53125], [112.075417, 140488.9375], [119.085571, 511000.53125], [121.101257, 378558.375], [123.080627, 130859.335938], [124.087059, 134788.671875], [126.102531, 14438995.0], [129.162369, 141044.140625], [131.085159, 306050.8125], [133.101227, 659005.1875], [135.11676, 421241.0], [139.348785, 144458.59375], [145.100708, 422749.8125], [147.11644, 600225.3125], [149.094727, 156035.46875], [149.13266, 279289.71875], [157.100555, 208686.109375], [158.080917, 292464.71875], [159.116409, 538347.125], [161.036728, 116889.945312], [161.132309, 423689.15625], [163.111359, 201398.984375], [163.147797, 141207.109375], [169.100433, 224481.3125], [173.132172, 279868.59375], [175.111313, 296728.28125], [175.147995, 309030.8125], [177.127655, 384059.875], [189.126312, 193452.78125], [197.132523, 212609.890625], [199.148056, 156839.265625], [201.164383, 183108.265625], [211.147964, 138868.09375], [215.180023, 192879.15625], [229.159393, 140390.8125], [283.691864, 119405.726562], [539.389526, 161171.015625], [555.391846, 141419.796875], [557.40509, 41658844.0]], "ms2_explained_intensity": 0.4971}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.406000", "EXACTMASS": "556.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N4O4/c1-20(5-8-28(38)34-18-29(39)40)24-6-7-25-30-26(10-13-32(24,25)3)31(2)12-9-23(15-21(31)16-27(30)37)36(4)14-11-22-17-33-19-35-22/h17,19-21,23-27,30,37H,5-16,18H2,1-4H3,(H,33,35)(H,34,38)(H,39,40)/t20-,21+,23?,24-,25+,26+,27-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:4457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357739", "EXTRACTSCAN": "651", "SCANS": "311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "311", "FORMULA": "C32H52N4O4", "INCHIAUX": "IKGGKEHQKVOYJR-WJNJCKJQSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2800090000-081be89734235fe6a2f1"}, "peaks": [[50.632431, 2420.100098], [55.054909, 2658.463379], [59.932659, 3426.200439], [61.933769, 30510.824219], [65.198067, 2827.805176], [67.054733, 3695.975098], [75.020592, 3080.902344], [76.039818, 5375.335449], [77.032982, 2948.633057], [81.070221, 5283.256836], [90.622627, 2686.402344], [90.977013, 3901.056885], [92.549156, 6635.63916], [92.554993, 6422.632812], [92.962013, 2661.605713], [93.070183, 9121.125977], [95.085747, 9557.727539], [97.076424, 50481.628906], [102.787987, 2703.721924], [105.070038, 10064.512695], [107.085953, 14217.134766], [109.076233, 188493.328125], [109.081787, 3685.497559], [109.083839, 7165.427246], [109.101837, 4423.522461], [117.069839, 3360.955811], [119.085411, 8419.397461], [121.101341, 8123.455078], [126.102509, 243880.203125], [131.084824, 4566.785156], [133.100784, 11410.583008], [135.116379, 15361.161133], [145.100662, 6418.60791], [147.116425, 9361.960938], [149.13208, 6045.409668], [151.794724, 2902.640137], [158.080826, 6747.005859], [159.116699, 8795.078125], [175.147781, 4914.192871], [177.127197, 7586.572754], [187.148422, 3546.801025], [214.286697, 3115.841553], [282.819672, 3754.54834], [340.162476, 2989.800537], [539.393677, 39304.1875], [557.40509, 566617.5]], "ms2_explained_intensity": 0.5116}, {"metadata": {"COMPOUND_NAME": "methylhistidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "601.395000", "EXACTMASS": "600.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O6/c1-19(5-8-28(39)35-17-29(40)41)23-6-7-24-30-25(10-12-33(23,24)3)32(2)11-9-21(13-20(32)14-27(30)38)36-26(31(42)43)15-22-16-34-18-37(22)4/h16,18-21,23-27,30,36,38H,5-15,17H2,1-4H3,(H,35,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26+,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357740", "EXTRACTSCAN": "652", "SCANS": "312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "312", "FORMULA": "C33H52N4O6", "INCHIAUX": "HVSUQGMUUGDREE-JFMCFFCPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0uka-4900024000-c1d65e550eef6f398bbe"}, "peaks": [[50.517342, 56962.566406], [53.446739, 54739.96875], [59.9324, 124860.59375], [61.663551, 64217.449219], [64.82029, 216813.703125], [66.821602, 618489.9375], [76.039841, 169884.265625], [79.054718, 104689.15625], [81.070267, 208094.4375], [83.060852, 757327.9375], [85.737419, 58551.933594], [91.05471, 88845.148438], [92.552719, 353573.5], [93.070282, 217697.21875], [95.060562, 350807.5], [95.085899, 143538.140625], [96.068558, 1691133.125], [97.07637, 5442442.0], [97.081444, 58281.445312], [105.070137, 157638.578125], [106.065323, 243002.78125], [107.085747, 224945.53125], [109.068336, 87414.078125], [109.07621, 3943453.25], [109.083893, 151017.890625], [109.101532, 109424.90625], [110.071602, 384024.28125], [119.08577, 250291.671875], [121.10128, 226979.59375], [124.086906, 4153257.5], [125.0709, 155544.15625], [125.094627, 661078.9375], [126.102539, 2575884.25], [131.085907, 70506.164062], [131.807632, 69878.976562], [133.101395, 220950.21875], [135.055145, 154108.71875], [135.116425, 223427.109375], [139.491547, 64873.710938], [141.06572, 122024.492188], [145.100784, 129928.25], [147.077347, 67244.890625], [147.116684, 260390.203125], [149.132126, 270198.6875], [153.065582, 1597703.625], [158.080902, 207016.59375], [159.116592, 237052.765625], [161.132416, 254737.25], [170.077545, 151564.765625], [170.092087, 2720572.75], [171.116791, 138144.9375], [171.708542, 68117.226562], [173.131973, 64702.863281], [175.111771, 124949.820312], [175.148163, 193722.515625], [177.127014, 328225.53125], [187.148743, 82857.023438], [194.495239, 65203.667969], [198.41188, 70186.820312], [201.163742, 204476.1875], [211.148285, 70198.0625], [213.163406, 81038.4375], [237.957611, 71852.703125], [339.267792, 178793.359375], [369.654419, 80885.203125], [414.303802, 110070.539062], [443.325043, 252473.0625], [464.364807, 272632.90625], [496.780365, 67500.085938], [539.394592, 2212885.75], [557.404297, 414900.78125], [583.384399, 4076641.5], [601.394836, 11437434.0], [602.397766, 121758.382812]], "ms2_explained_intensity": 0.7271}, {"metadata": {"COMPOUND_NAME": "methylhistidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "601.394000", "EXACTMASS": "600.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O6/c1-19(5-8-28(39)35-17-29(40)41)23-6-7-24-30-25(10-12-33(23,24)3)32(2)11-9-21(13-20(32)14-27(30)38)36-26(31(42)43)15-22-16-34-18-37(22)4/h16,18-21,23-27,30,36,38H,5-15,17H2,1-4H3,(H,35,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26+,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357741", "EXTRACTSCAN": "653", "SCANS": "313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "313", "FORMULA": "C33H52N4O6", "INCHIAUX": "HVSUQGMUUGDREE-JFMCFFCPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0uka-4900014000-eea85d4c4d874242fa70"}, "peaks": [[57.377918, 18479.03125], [58.560871, 19810.154297], [59.932289, 25928.796875], [60.132271, 17200.509766], [61.36232, 20808.326172], [64.820107, 47586.660156], [66.821533, 253661.484375], [68.049911, 30951.503906], [76.039749, 54685.03125], [79.055099, 19909.416016], [81.045242, 28561.96875], [81.070137, 71970.632812], [83.060913, 288132.53125], [90.101341, 21131.808594], [92.550163, 135154.984375], [93.070229, 53555.820312], [95.060631, 88688.203125], [95.08577, 91459.929688], [96.068573, 565972.75], [97.076393, 2210171.75], [97.08165, 29462.052734], [99.662453, 23609.300781], [105.070137, 67194.101562], [106.065048, 68216.984375], [107.085533, 89481.101562], [109.076248, 1324826.0], [109.081841, 23427.626953], [109.083893, 44352.890625], [109.101257, 73243.046875], [110.071457, 134154.984375], [119.085663, 92512.40625], [121.100922, 102820.9375], [124.086922, 1401544.75], [124.094208, 18866.083984], [125.070877, 102061.6875], [125.094704, 189053.765625], [126.102577, 1088499.375], [126.110779, 20202.703125], [131.084961, 49265.488281], [133.100906, 103858.664062], [135.055344, 33106.679688], [135.116623, 108485.53125], [139.366745, 20624.675781], [141.06575, 42082.878906], [143.085678, 26226.417969], [145.100784, 70817.046875], [147.116608, 113099.4375], [149.132385, 104042.453125], [153.065582, 683029.4375], [157.10083, 36484.074219], [158.080383, 104064.625], [159.116623, 115169.21875], [161.132355, 81943.21875], [163.111313, 51162.96875], [163.147675, 30605.548828], [170.070465, 33006.695312], [170.092087, 2048520.0], [173.133026, 33125.746094], [175.111649, 38523.128906], [175.147949, 60493.113281], [177.127304, 105300.195312], [185.131363, 39307.1875], [187.148468, 27869.242188], [189.127747, 40181.222656], [191.143112, 43168.273438], [197.131653, 25975.546875], [199.14772, 32698.019531], [201.163696, 88590.265625], [203.179459, 27859.582031], [211.147263, 35484.527344], [212.128769, 26158.767578], [213.163956, 26405.726562], [215.178696, 51971.1875], [229.158264, 29267.791016], [231.172531, 29930.28125], [280.818024, 22098.634766], [319.242157, 23415.197266], [321.256958, 45603.328125], [337.251923, 25397.173828], [339.267822, 57022.132812], [376.493439, 25707.882812], [414.297455, 58461.554688], [415.389526, 25967.71875], [443.325226, 126579.578125], [464.363129, 78364.640625], [475.998413, 26075.195312], [508.352203, 26714.486328], [509.296112, 28668.785156], [526.364746, 43274.414062], [539.39325, 395050.75], [557.40387, 215327.765625], [583.38501, 907518.9375], [601.394775, 4416120.5], [602.397034, 67551.625]], "ms2_explained_intensity": 0.7379}, {"metadata": {"COMPOUND_NAME": "methylhistidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "623.376000", "EXACTMASS": "600.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O6/c1-19(5-8-28(39)35-17-29(40)41)23-6-7-24-30-25(10-12-33(23,24)3)32(2)11-9-21(13-20(32)14-27(30)38)36-26(31(42)43)15-22-16-34-18-37(22)4/h16,18-21,23-27,30,36,38H,5-15,17H2,1-4H3,(H,35,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26+,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357742", "EXTRACTSCAN": "654", "SCANS": "314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "314", "FORMULA": "C33H52N4O6", "INCHIAUX": "HVSUQGMUUGDREE-JFMCFFCPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00di-4600339000-7a05de0040bd63468d00"}, "peaks": [[64.610672, 2728.75], [65.373833, 2771.351318], [69.263657, 5610.183594], [70.065514, 3297.26709], [76.039711, 6846.267578], [81.070236, 3207.72583], [84.349342, 2599.330322], [89.306862, 3172.233643], [92.552582, 25256.449219], [95.085892, 3784.755371], [105.069977, 3609.786133], [119.085258, 6418.582031], [121.100616, 4821.46582], [125.059914, 3096.518555], [133.101379, 4680.972168], [144.092651, 3049.740967], [145.100739, 6204.038574], [147.116791, 4135.003418], [156.093887, 3316.172852], [157.100952, 6082.111816], [159.075745, 5033.272461], [159.116653, 6902.554199], [161.132446, 3659.33667], [175.047379, 3375.895996], [175.070862, 6777.457031], [175.147995, 4017.225098], [181.202972, 3854.785645], [183.11734, 3678.331299], [201.162643, 4640.89502], [206.317459, 3585.712158], [396.288239, 3211.0354], [408.28717, 3502.986328], [429.310333, 4046.943604], [465.306183, 4150.50293], [471.320374, 4336.845215], [483.318207, 26864.701172], [527.305176, 4181.781738], [570.353027, 23317.630859], [588.361328, 20899.572266], [605.375305, 5972.482422], [623.375732, 104847.898438], [624.378906, 4000.570801]], "ms2_explained_intensity": 0.5428}, {"metadata": {"COMPOUND_NAME": "methylhistidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "623.377000", "EXACTMASS": "600.389", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O6/c1-19(5-8-28(39)35-17-29(40)41)23-6-7-24-30-25(10-12-33(23,24)3)32(2)11-9-21(13-20(32)14-27(30)38)36-26(31(42)43)15-22-16-34-18-37(22)4/h16,18-21,23-27,30,36,38H,5-15,17H2,1-4H3,(H,35,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26+,27-,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357743", "EXTRACTSCAN": "655", "SCANS": "315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "315", "FORMULA": "C33H52N4O6", "INCHIAUX": "HVSUQGMUUGDREE-JFMCFFCPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00di-1000409000-af6d68764e5b5de70966"}, "peaks": [[53.701801, 8635.129883], [59.243, 2830.850586], [66.595543, 2706.641113], [67.99424, 2488.830078], [69.264023, 24692.378906], [84.081093, 4321.144531], [92.550468, 20118.244141], [98.021606, 13440.898438], [118.972794, 3246.37793], [148.806946, 3616.509277], [152.031113, 3290.736328], [159.116287, 3468.653564], [175.047623, 9237.15918], [192.074448, 8295.867188], [408.28656, 5480.069336], [440.276733, 12517.043945], [454.289093, 6531.094238], [465.307617, 4421.504883], [471.316895, 17965.236328], [483.246765, 5771.418457], [483.262146, 3251.675781], [483.31839, 153643.40625], [527.305664, 23814.087891], [548.347351, 9756.864258], [579.385193, 4351.461426], [623.376526, 449935.875], [624.37793, 11236.404297]], "ms2_explained_intensity": 0.3575}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.356000", "EXACTMASS": "522.349", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C29H50N2O4S/c1-18(5-8-25(33)31-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(30-13-14-36-4)15-19(28)16-24(27)32/h18-24,27,30,32H,5-17H2,1-4H3,(H,31,33)(H,34,35)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357744", "EXTRACTSCAN": "656", "SCANS": "316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "316", "FORMULA": "C29H50N2O4S", "INCHIAUX": "LDDPADXBIFLUSE-LGFANUIMSA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-00di-6910080000-932fa503a0e864fc5242"}, "peaks": [[51.9893, 14670.100586], [55.054981, 22768.679688], [58.147339, 44491.023438], [58.150478, 245485.34375], [61.011219, 35674.328125], [67.054733, 47415.453125], [68.303253, 17130.910156], [69.070442, 29593.363281], [75.026932, 1790401.25], [75.030777, 18200.427734], [75.033012, 25038.498047], [76.039886, 192535.46875], [79.054604, 66152.148438], [81.066719, 17255.65625], [81.070396, 187171.90625], [83.08606, 58311.917969], [85.065224, 27321.419922], [88.396263, 19339.021484], [91.05468, 54730.539062], [92.053307, 400656.0625], [92.550743, 108056.898438], [93.070328, 152620.109375], [95.08596, 202150.84375], [100.261192, 17088.894531], [105.070122, 148899.734375], [107.085777, 277813.0], [109.10144, 149416.28125], [112.075897, 24216.546875], [117.070061, 26518.064453], [119.085541, 228008.5625], [121.101097, 237309.375], [123.116814, 24776.125], [128.070526, 39820.304688], [131.085587, 116572.671875], [132.012543, 17595.582031], [133.101028, 270449.4375], [135.116547, 196954.390625], [137.095673, 19029.871094], [143.085388, 65532.75], [143.937439, 20465.347656], [145.101044, 210833.5], [147.116501, 296483.28125], [148.804825, 17118.050781], [149.095932, 38204.625], [149.132278, 146145.109375], [151.111664, 23751.583984], [155.084167, 18946.375], [156.065567, 44654.101562], [157.100372, 91205.414062], [158.080994, 205645.796875], [159.116623, 228931.59375], [161.095901, 27280.423828], [161.13205, 261958.71875], [163.111237, 160956.53125], [163.147568, 87481.5625], [169.101227, 40498.027344], [171.116714, 56591.328125], [172.095718, 20854.556641], [173.132584, 93961.945312], [175.111389, 130085.226562], [175.14798, 128803.148438], [177.126785, 156322.234375], [183.11676, 66179.890625], [185.131851, 117869.46875], [185.834579, 19245.138672], [187.148117, 103205.25], [189.127106, 139672.984375], [189.163361, 34259.992188], [191.141968, 53516.734375], [197.133133, 37390.949219], [198.113525, 18940.564453], [199.147583, 120997.101562], [201.163239, 145895.5625], [203.142929, 32595.183594], [203.179184, 30203.109375], [211.147491, 88512.84375], [212.128204, 20379.46875], [213.162979, 90913.476562], [215.179169, 84479.21875], [217.157913, 23375.503906], [225.164215, 52232.703125], [227.142746, 20252.205078], [227.178757, 43848.585938], [229.1586, 77416.03125], [229.195297, 36397.636719], [238.144226, 44713.179688], [239.179947, 59170.335938], [243.17337, 22475.865234], [252.160629, 28495.886719], [257.189972, 45243.675781], [264.160736, 23531.523438], [265.195129, 25160.28125], [297.222412, 22017.074219], [297.256256, 21483.984375], [319.241669, 29993.921875], [321.256439, 89394.898438], [337.252045, 49629.105469], [339.266876, 179524.328125], [412.284546, 63251.644531], [414.297974, 58169.832031], [463.347656, 40389.179688], [487.312561, 164086.390625], [505.329163, 201328.203125], [523.355469, 4791042.5], [524.35907, 23783.408203]], "ms2_explained_intensity": 0.6147}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.356000", "EXACTMASS": "522.349", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C29H50N2O4S/c1-18(5-8-25(33)31-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(30-13-14-36-4)15-19(28)16-24(27)32/h18-24,27,30,32H,5-17H2,1-4H3,(H,31,33)(H,34,35)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357745", "EXTRACTSCAN": "657", "SCANS": "317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "317", "FORMULA": "C29H50N2O4S", "INCHIAUX": "LDDPADXBIFLUSE-LGFANUIMSA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-00fr-6610090000-26bd4fa5f59bd4f5c0af"}, "peaks": [[55.05526, 24508.611328], [56.147079, 24333.263672], [56.1493, 43080.3125], [58.15065, 392279.21875], [61.3937, 20021.34375], [67.054878, 77636.492188], [67.619789, 20488.378906], [71.207581, 21676.179688], [73.177223, 22713.556641], [75.026962, 4054062.5], [75.854424, 21586.046875], [76.040024, 267323.3125], [79.054771, 88939.929688], [81.070381, 252831.84375], [83.086281, 43361.9375], [85.065247, 33838.542969], [85.174103, 22170.974609], [90.055656, 26839.376953], [91.054863, 60779.675781], [92.053284, 429246.09375], [92.549057, 118596.523438], [92.555328, 49281.277344], [93.070221, 177172.40625], [95.085953, 291623.53125], [105.070084, 207984.1875], [107.085716, 335936.40625], [109.101379, 129333.859375], [112.075844, 27630.589844], [117.070343, 39294.800781], [119.085701, 266276.46875], [121.101181, 355313.75], [123.116959, 40779.121094], [130.836197, 47042.8125], [131.085571, 91074.085938], [133.101135, 376596.96875], [135.116592, 361879.625], [137.096039, 26417.828125], [140.107437, 23267.8125], [141.847473, 20446.537109], [143.085709, 57107.074219], [145.100815, 201800.109375], [147.116745, 374362.28125], [149.096268, 32744.017578], [149.132248, 299196.65625], [151.111191, 27818.642578], [155.085434, 31500.279297], [156.066055, 49430.5], [157.10112, 99151.492188], [158.080841, 258662.9375], [159.116653, 278517.0625], [161.096313, 25883.888672], [161.132294, 318851.625], [163.11145, 158868.46875], [163.14772, 147417.8125], [169.101456, 55181.234375], [171.116882, 78738.726562], [172.097427, 22974.955078], [173.132324, 112746.085938], [175.112015, 91630.25], [175.147751, 321787.21875], [177.127029, 423914.15625], [183.116364, 44354.792969], [185.13237, 56647.382812], [187.14856, 91745.390625], [189.127747, 56599.84375], [189.164108, 78632.609375], [191.143204, 81475.390625], [197.132904, 31289.949219], [199.148727, 76033.765625], [201.163269, 194652.046875], [203.144119, 30353.271484], [203.179306, 34322.183594], [211.148972, 64573.804688], [212.128098, 27908.630859], [213.164307, 67502.765625], [215.143066, 26735.150391], [215.179321, 147457.390625], [217.158295, 37037.613281], [218.79007, 25052.287109], [225.163589, 65453.167969], [227.178925, 41340.589844], [229.158676, 71015.421875], [229.195694, 49638.628906], [231.174652, 35226.679688], [238.143417, 60279.574219], [239.179184, 62413.953125], [243.173508, 27399.533203], [243.210526, 50589.007812], [252.159164, 52006.101562], [257.190399, 68604.40625], [264.159149, 41005.316406], [278.177826, 24988.410156], [306.207062, 29189.25], [321.257721, 146319.34375], [339.267242, 169293.015625], [359.237671, 30369.199219], [414.301788, 131805.71875], [470.292633, 26384.794922], [505.345062, 892614.8125], [523.355408, 7785474.5]], "ms2_explained_intensity": 0.6122}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "562.421000", "EXACTMASS": "561.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C32H55N3O5/c1-20(7-10-28(38)35-19-29(39)40)24-8-9-25-30-26(12-14-32(24,25)4)31(3)13-11-23(17-22(31)18-27(30)37)34-16-6-5-15-33-21(2)36/h20,22-27,30,34,37H,5-19H2,1-4H3,(H,33,36)(H,35,38)(H,39,40)/t20-,22+,23?,24-,25+,26+,27-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357746", "EXTRACTSCAN": "658", "SCANS": "318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "318", "FORMULA": "C32H55N3O5", "INCHIAUX": "KWSJFBDBVFTENA-RPEKBZFHSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-03di-2900080000-170c2d03e56708930f09"}, "peaks": [[51.271179, 9563.194336], [55.05492, 14183.087891], [60.489929, 71680.640625], [62.48761, 38034.804688], [62.491089, 189666.578125], [67.054863, 28081.267578], [72.045097, 67987.585938], [72.081413, 160758.515625], [73.921303, 11061.011719], [76.039909, 118702.40625], [76.556587, 10534.735352], [79.054626, 34624.601562], [81.070396, 99133.664062], [83.08622, 24859.914062], [84.081253, 104772.515625], [85.084518, 15733.438477], [91.054657, 46818.089844], [92.550751, 72372.21875], [93.070251, 117723.898438], [95.085869, 142032.96875], [105.070213, 97489.960938], [107.085693, 143576.296875], [109.101318, 45446.277344], [111.0802, 13795.84668], [112.076637, 15357.907227], [114.091499, 1293521.25], [117.069977, 17349.458984], [119.085533, 140541.15625], [121.101196, 138081.1875], [123.116608, 29841.21875], [125.095871, 14463.735352], [129.069519, 15640.958984], [130.086105, 153784.703125], [131.085876, 44276.359375], [131.109909, 20873.892578], [131.117767, 1125271.5], [133.101135, 169900.90625], [135.116669, 155083.15625], [136.120178, 15042.260742], [137.096085, 12766.487305], [140.602692, 17390.912109], [145.100876, 86198.273438], [147.116714, 155528.046875], [148.119904, 15964.59082], [149.09613, 24978.044922], [149.132217, 122675.757812], [156.065323, 35643.945312], [157.101395, 50378.675781], [158.080978, 97827.3125], [159.11673, 122917.0], [161.132187, 168928.640625], [163.111572, 77118.765625], [163.147919, 52854.871094], [165.126572, 22509.773438], [169.102127, 17634.298828], [169.133484, 25768.394531], [171.116943, 48054.496094], [173.132492, 55067.011719], [175.111267, 54795.011719], [175.147446, 124094.734375], [177.127075, 201002.203125], [178.129837, 12512.75], [183.116333, 16376.229492], [185.132874, 44314.875], [187.148239, 47030.582031], [189.127335, 53130.773438], [189.164032, 31458.259766], [191.141953, 33278.214844], [197.131393, 14626.518555], [199.148453, 36456.589844], [201.163162, 135577.328125], [203.142609, 17974.048828], [211.148544, 42870.460938], [212.130142, 15416.46582], [213.164276, 28004.394531], [215.178406, 82490.75], [217.158859, 22796.646484], [227.179749, 18089.558594], [229.159286, 25099.195312], [232.800064, 13477.697266], [238.143723, 27399.859375], [239.17778, 16327.830078], [243.173691, 19176.273438], [250.144363, 16534.146484], [252.159775, 20062.806641], [257.189026, 13907.068359], [265.19339, 13107.736328], [273.703827, 12741.702148], [321.257294, 46849.597656], [329.959656, 13957.463867], [339.267487, 62164.738281], [340.272522, 15619.357422], [342.867371, 14646.038086], [375.802338, 12058.297852], [414.303284, 25053.0], [415.304718, 21270.449219], [544.409973, 1381827.125], [562.42041, 3526025.5], [584.994019, 15612.675781]], "ms2_explained_intensity": 0.6746}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "562.420000", "EXACTMASS": "561.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12", "INCHI": "InChI=1S/C32H55N3O5/c1-20(7-10-28(38)35-19-29(39)40)24-8-9-25-30-26(12-14-32(24,25)4)31(3)13-11-23(17-22(31)18-27(30)37)34-16-6-5-15-33-21(2)36/h20,22-27,30,34,37H,5-19H2,1-4H3,(H,33,36)(H,35,38)(H,39,40)/t20-,22+,23?,24-,25+,26+,27-,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357747", "EXTRACTSCAN": "659", "SCANS": "319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "319", "FORMULA": "C32H55N3O5", "INCHIAUX": "KWSJFBDBVFTENA-RPEKBZFHSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-03di-1900060000-76d342c165098899317d"}, "peaks": [[54.473202, 7687.019043], [55.055031, 13186.996094], [59.631699, 8113.391602], [60.487331, 8925.53125], [60.48991, 26647.003906], [62.487572, 23008.201172], [62.491058, 170739.515625], [66.515663, 8020.54541], [67.05481, 32178.884766], [69.070572, 10523.399414], [70.06575, 8500.503906], [72.045036, 55542.808594], [72.081459, 160126.296875], [76.039909, 95905.039062], [79.054733, 35726.0], [81.066719, 7674.233398], [81.070503, 91140.335938], [83.085876, 24921.238281], [84.081268, 23774.519531], [85.065247, 9304.713867], [91.054619, 29533.525391], [92.548721, 21150.65625], [92.554512, 17747.46875], [93.070229, 98335.984375], [95.085892, 120800.773438], [105.070129, 85275.382812], [107.085732, 157926.078125], [109.065193, 14938.419922], [109.101433, 73140.171875], [110.096237, 9332.197266], [111.080856, 10453.117188], [112.075684, 13648.817383], [114.091454, 1354567.0], [119.085533, 119768.734375], [121.101303, 123650.4375], [123.116547, 19860.337891], [130.086105, 34307.820312], [131.0849, 51995.757812], [131.117722, 1349694.75], [133.101089, 158552.703125], [135.08046, 13020.868164], [135.11644, 147530.234375], [137.095596, 20027.53125], [138.09082, 8738.348633], [140.60202, 18445.710938], [143.085632, 31520.775391], [145.100983, 93808.59375], [147.116531, 159889.953125], [149.095963, 18429.271484], [149.132141, 122067.671875], [156.064987, 18910.087891], [157.100769, 29052.248047], [158.08075, 87866.015625], [159.116547, 103322.203125], [161.131912, 114925.609375], [163.111115, 72101.90625], [163.147903, 64077.9375], [169.100906, 17652.5], [169.133118, 15940.138672], [170.052841, 10165.674805], [171.11644, 27420.142578], [172.09584, 16386.8125], [173.132156, 43522.113281], [175.111542, 46310.125], [175.148102, 92113.09375], [177.127136, 170870.03125], [183.116653, 19602.707031], [185.132126, 44155.851562], [187.14769, 50084.203125], [189.127213, 35879.410156], [189.163635, 35814.613281], [191.142654, 26831.205078], [197.132919, 18988.6875], [199.148163, 28552.798828], [201.162888, 82556.851562], [203.178848, 13843.740234], [211.148041, 29800.740234], [212.127853, 10455.707031], [212.148651, 9695.568359], [213.163467, 32595.869141], [215.179169, 58188.195312], [217.158264, 21239.789062], [217.194916, 10240.110352], [225.163437, 19460.0625], [227.179214, 18034.007812], [229.158096, 11344.113281], [229.194305, 13565.376953], [231.174118, 14899.398438], [238.144012, 11434.43457], [239.178543, 31869.917969], [241.194977, 11821.013672], [243.174377, 15056.032227], [243.210358, 19397.447266], [245.189987, 13248.271484], [252.15979, 16921.785156], [253.195221, 14147.326172], [257.189453, 14205.212891], [321.257446, 39519.25], [339.266907, 60222.035156], [340.272186, 11012.629883], [414.300201, 9861.009766], [544.409729, 541623.8125], [544.532349, 11924.540039], [545.417175, 10983.560547], [562.420044, 3245757.0], [562.600403, 20734.742188], [563.424377, 47918.300781]], "ms2_explained_intensity": 0.6648}, {"metadata": {"COMPOUND_NAME": "proanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.378000", "EXACTMASS": "506.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O5/c1-18(5-8-25(34)31-17-26(35)36)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(30-13-4-14-32)15-19(28)16-24(27)33/h18-24,27,30,32-33H,4-17H2,1-3H3,(H,31,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357748", "EXTRACTSCAN": "660", "SCANS": "320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "320", "FORMULA": "C29H50N2O5", "INCHIAUX": "BJJCTZMDJVSWSU-LGFANUIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0a4i-3921020000-33fc23cf52e7289e1483"}, "peaks": [[54.36982, 156499.859375], [55.05489, 576044.0625], [56.371189, 956170.6875], [56.375229, 1619840.25], [58.06596, 1083296.25], [62.842201, 125771.34375], [67.054703, 593790.8125], [67.460739, 127558.734375], [67.600639, 129457.523438], [69.070473, 355974.125], [76.039948, 3062585.0], [76.076317, 5672521.0], [76.347649, 120376.53125], [79.054893, 745268.0], [81.06604, 191598.078125], [81.070412, 2251749.25], [83.085892, 594401.1875], [85.065102, 447506.84375], [91.054573, 785366.4375], [92.552643, 1063568.125], [93.070297, 2046267.75], [95.049461, 199744.390625], [95.085922, 2826843.25], [97.064774, 155294.671875], [97.101334, 174381.453125], [105.070129, 2225097.0], [107.078934, 231206.140625], [107.085777, 3640751.25], [109.101212, 1673009.375], [111.080582, 182643.921875], [112.075882, 252669.203125], [117.069923, 290327.5], [119.08564, 3341523.0], [121.101227, 3583778.75], [123.080421, 227255.75], [123.117081, 349583.125], [125.095596, 263432.8125], [126.841766, 160978.4375], [129.069611, 316352.8125], [130.04953, 158989.0], [131.085754, 1274071.375], [133.101074, 4166670.75], [135.080582, 211460.90625], [135.116531, 3560295.25], [137.095932, 332254.78125], [137.131973, 171498.15625], [143.085266, 557610.4375], [145.100937, 2365304.0], [147.080322, 175603.6875], [147.116547, 4785917.0], [149.095932, 394059.71875], [149.132217, 3304877.75], [151.111725, 402237.25], [155.084854, 434830.125], [156.064911, 542975.125], [157.101288, 896623.9375], [158.080917, 3260406.5], [159.116592, 2887974.0], [161.09581, 355535.375], [161.132111, 3850993.25], [163.00441, 131167.75], [163.111374, 2199801.25], [163.147705, 1586791.875], [165.127045, 345224.84375], [169.100677, 572710.75], [171.11647, 872294.5], [172.096527, 249973.5], [173.132034, 1386822.375], [175.111801, 1464822.5], [175.147812, 3301921.0], [177.127014, 3879822.75], [177.162354, 179538.234375], [183.116302, 626086.6875], [184.096207, 338386.15625], [185.132065, 1342215.375], [186.112595, 183835.890625], [187.110596, 195254.765625], [187.147827, 1384043.0], [189.126831, 1758514.5], [189.163254, 1107795.625], [191.142822, 871404.6875], [197.132187, 607562.0], [198.11145, 275523.65625], [199.147888, 1141982.0], [201.127014, 176322.40625], [201.163498, 3403026.5], [203.142792, 644229.0], [203.178833, 424041.90625], [205.158447, 162808.234375], [211.147614, 1541277.0], [212.127365, 300113.0625], [213.16333, 1093376.75], [215.144577, 166292.609375], [215.179001, 2256914.0], [217.158157, 593978.9375], [224.127563, 212627.703125], [225.163422, 675359.875], [227.178848, 656704.625], [229.158981, 927732.8125], [229.194489, 761655.0625], [231.173584, 536930.5625], [238.143097, 1360537.625], [239.178787, 1353337.75], [241.194778, 366750.3125], [243.175064, 676537.6875], [243.209686, 526888.4375], [250.142654, 567755.4375], [251.179153, 265471.5625], [252.159378, 979016.8125], [253.194748, 259338.5], [257.189636, 862082.0], [257.228729, 200167.046875], [264.159363, 869239.875], [265.192444, 391131.21875], [266.174744, 420253.8125], [278.172943, 272667.6875], [279.212128, 236116.1875], [292.188202, 149634.5], [295.24054, 180894.578125], [297.254333, 659888.375], [304.189392, 358619.0], [306.206787, 284093.875], [311.272247, 240122.5], [318.206085, 163510.8125], [321.257019, 2932985.0], [332.220734, 461078.5625], [339.22641, 181378.421875], [339.267517, 4139055.0], [396.283661, 201826.359375], [397.722809, 161154.78125], [414.29953, 4381159.5], [432.308014, 497828.09375], [437.058655, 145988.125], [489.327423, 3202959.25], [507.375916, 23424498.0], [508.336853, 205543.203125]], "ms2_explained_intensity": 0.787}, {"metadata": {"COMPOUND_NAME": "proanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.378000", "EXACTMASS": "506.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O5/c1-18(5-8-25(34)31-17-26(35)36)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(30-13-4-14-32)15-19(28)16-24(27)33/h18-24,27,30,32-33H,4-17H2,1-3H3,(H,31,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357749", "EXTRACTSCAN": "661", "SCANS": "321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "321", "FORMULA": "C29H50N2O5", "INCHIAUX": "BJJCTZMDJVSWSU-LGFANUIMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-06ri-2931210000-deb1d326ffb5f8a144a5"}, "peaks": [[54.135941, 79913.070312], [54.367081, 207641.234375], [54.3699, 1217264.25], [54.373779, 149449.28125], [55.055061, 430661.375], [56.371071, 763742.625], [56.375092, 1355878.875], [58.065929, 783132.375], [67.055054, 747362.25], [69.070587, 422343.03125], [69.073433, 91048.617188], [76.039917, 4667153.5], [76.076302, 4348427.0], [77.03907, 105923.976562], [79.05468, 956562.0625], [81.070396, 2894928.75], [83.049362, 143518.125], [83.086037, 498255.96875], [85.065208, 396956.21875], [91.05455, 1082744.375], [92.552147, 648777.0625], [93.070297, 2773149.25], [95.049332, 200361.53125], [95.085876, 3892400.5], [97.06472, 138555.21875], [97.101082, 185940.125], [98.059631, 82756.53125], [104.359482, 77865.789062], [105.063187, 101657.109375], [105.070099, 2897321.5], [107.085709, 4844320.0], [109.064651, 213594.765625], [109.101379, 2072575.625], [111.080063, 203868.546875], [112.075462, 351896.03125], [114.055206, 139266.65625], [114.091431, 118787.203125], [117.069527, 335401.1875], [117.077057, 80552.851562], [119.085602, 3851324.0], [121.064163, 129658.109375], [121.101151, 4294211.5], [123.079758, 350726.65625], [123.116829, 649617.125], [125.095497, 369551.25], [128.061798, 104980.179688], [129.069305, 223052.515625], [130.049469, 132740.953125], [131.085571, 1387334.875], [131.517136, 87001.671875], [133.100967, 4465398.0], [135.079742, 238795.84375], [135.116592, 4715895.0], [135.127274, 122594.8125], [137.095795, 387867.65625], [137.131729, 135677.90625], [138.090881, 202370.078125], [139.11113, 108468.617188], [140.069397, 103723.0], [143.085159, 588597.4375], [144.093155, 119302.976562], [145.100876, 2953007.5], [147.079666, 135733.28125], [147.116501, 5262645.0], [148.89209, 102034.476562], [149.096039, 570855.875], [149.132217, 4469401.5], [151.111206, 507026.34375], [152.106628, 110052.023438], [155.084808, 362212.5], [156.065399, 729972.875], [157.100922, 1049970.875], [158.080872, 4671796.0], [158.107819, 89814.0], [159.116501, 3905254.5], [159.129013, 52365.164062], [161.095016, 366497.21875], [161.118484, 187754.640625], [161.132126, 5194877.5], [163.11145, 3016602.75], [163.134903, 155835.84375], [163.147736, 2526331.25], [165.12674, 251131.3125], [166.121948, 143258.359375], [169.101364, 521529.21875], [171.116333, 1102925.375], [172.096436, 459888.03125], [173.095703, 112601.773438], [173.132126, 1834265.625], [175.096375, 91383.953125], [175.11145, 1520273.75], [175.147751, 5399311.0], [175.16127, 82744.257812], [177.127075, 5311174.5], [177.14296, 204087.078125], [177.16272, 312714.8125], [179.143112, 103345.453125], [183.116333, 647007.1875], [184.096207, 376202.0], [185.132233, 1418396.75], [186.111267, 199956.5], [187.11264, 155907.203125], [187.147842, 1594350.25], [189.126968, 1588690.5], [189.163269, 1788950.125], [191.142792, 1267033.375], [197.131897, 603567.3125], [198.112061, 237816.265625], [199.147583, 1140664.5], [200.125916, 110019.179688], [201.126877, 114622.148438], [201.16333, 5064518.5], [203.142548, 876697.3125], [203.179001, 753494.125], [205.157928, 253801.390625], [209.13147, 232905.046875], [210.111679, 117626.078125], [211.147751, 1639645.25], [211.744904, 86667.28125], [212.127121, 431280.125], [213.163193, 1470160.75], [215.1418, 337948.15625], [215.178925, 2749453.5], [217.158524, 552918.375], [217.193741, 336493.8125], [219.17424, 107100.21875], [224.126831, 342646.71875], [225.162964, 894066.9375], [226.142044, 402769.40625], [227.178909, 915847.3125], [229.15831, 1129832.875], [229.193741, 753009.0], [230.611603, 86224.890625], [231.174484, 547424.625], [236.127914, 91996.226562], [237.162338, 147398.75], [238.143265, 1430366.25], [239.178864, 1277380.25], [240.158813, 400478.78125], [241.194244, 550596.25], [243.173935, 668794.0], [243.209991, 863271.0], [245.188675, 277560.71875], [250.142151, 378862.28125], [251.178299, 305435.125], [252.158813, 1702447.125], [253.193985, 155929.390625], [254.201675, 102257.023438], [255.209274, 197608.703125], [257.189362, 1256766.0], [257.216156, 146848.328125], [264.158661, 834631.25], [265.193542, 354966.125], [266.174225, 614862.25], [271.20459, 150408.390625], [278.17395, 394157.28125], [279.209229, 198463.109375], [280.190063, 192248.84375], [283.20343, 128070.039062], [292.18927, 364742.0625], [295.241089, 196011.71875], [297.222443, 181839.984375], [297.255463, 521500.0], [304.154968, 112073.0625], [304.189728, 480210.875], [306.2034, 240882.65625], [308.218658, 93176.96875], [311.236481, 228574.296875], [311.271362, 201734.921875], [318.205902, 204830.6875], [320.220001, 128569.289062], [321.256897, 3813221.0], [332.221802, 677629.125], [339.267426, 5093967.5], [358.23465, 107164.03125], [377.836517, 84932.34375], [396.288055, 177786.90625], [414.299194, 8541891.0], [432.308167, 96015.382812], [443.325287, 184160.109375], [489.328705, 21015982.0], [507.373199, 19986938.0], [507.531525, 253089.671875]], "ms2_explained_intensity": 0.8536}, {"metadata": {"COMPOUND_NAME": "Putrescine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.411000", "EXACTMASS": "519.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53N3O4/c1-19(6-9-26(35)33-18-27(36)37)22-7-8-23-28-24(11-13-30(22,23)3)29(2)12-10-21(32-15-5-4-14-31)16-20(29)17-25(28)34/h19-25,28,32,34H,4-18,31H2,1-3H3,(H,33,35)(H,36,37)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357750", "EXTRACTSCAN": "662", "SCANS": "322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "322", "FORMULA": "C30H53N3O4", "INCHIAUX": "AVPWVLHQMWIRMB-BKZQEFDESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-6200090000-842e600ce85b834bc4ce"}, "peaks": [[50.849861, 14659.480469], [51.203079, 15599.681641], [55.055069, 30906.408203], [55.444759, 16651.501953], [55.447418, 15723.299805], [55.931499, 89155.90625], [57.820259, 44079.480469], [57.823341, 315974.0625], [60.03117, 18508.304688], [66.212914, 16844.330078], [67.054909, 19245.519531], [72.081444, 4490114.0], [76.039864, 120795.367188], [79.054771, 25056.144531], [81.070389, 115255.617188], [83.086121, 26739.394531], [85.263283, 19635.003906], [89.060249, 69560.992188], [89.107986, 80484.117188], [91.054962, 39707.183594], [92.54834, 68241.304688], [92.554848, 62668.257812], [93.07029, 112776.570312], [95.085892, 168417.03125], [100.885643, 20326.380859], [102.926842, 19081.236328], [105.07016, 112212.515625], [107.085716, 155711.828125], [109.101624, 60837.035156], [119.085541, 122164.6875], [121.101051, 147978.078125], [130.100189, 33262.511719], [131.085724, 40959.207031], [133.08609, 52714.023438], [133.101151, 168462.109375], [135.116577, 128939.851562], [145.091141, 31052.726562], [145.100662, 125922.976562], [147.116562, 177909.59375], [149.132019, 99716.429688], [156.065948, 34260.644531], [156.118744, 20838.623047], [157.101822, 24380.001953], [158.08107, 103740.085938], [159.11644, 132638.859375], [161.132294, 124488.390625], [163.111664, 77631.75], [163.148041, 68218.0625], [169.101654, 42351.972656], [171.11676, 38083.902344], [173.132584, 59240.824219], [175.112244, 56427.703125], [175.147873, 65299.0], [177.113617, 33777.710938], [177.126678, 150763.75], [183.117218, 28262.785156], [185.132874, 33790.625], [187.147659, 36076.042969], [189.127029, 50873.652344], [191.143219, 25068.091797], [199.148346, 30184.732422], [201.163528, 64845.851562], [203.142624, 29453.554688], [211.148605, 41066.855469], [213.164703, 34998.6875], [215.179291, 47315.492188], [225.164047, 29960.259766], [229.159576, 23459.380859], [229.194809, 19597.527344], [239.179794, 37366.636719], [243.176422, 33232.832031], [243.210129, 26874.6875], [257.189453, 37895.714844], [321.257996, 71914.953125], [339.269012, 90339.5], [407.588989, 22960.957031], [414.299347, 83596.867188], [503.304321, 24861.800781], [503.325195, 27007.726562], [503.383179, 1933194.25], [520.249817, 40662.300781], [520.410217, 6176611.5], [548.398621, 25964.515625]], "ms2_explained_intensity": 0.5881}, {"metadata": {"COMPOUND_NAME": "Putrescine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.410000", "EXACTMASS": "519.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53N3O4/c1-19(6-9-26(35)33-18-27(36)37)22-7-8-23-28-24(11-13-30(22,23)3)29(2)12-10-21(32-15-5-4-14-31)16-20(29)17-25(28)34/h19-25,28,32,34H,4-18,31H2,1-3H3,(H,33,35)(H,36,37)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357751", "EXTRACTSCAN": "663", "SCANS": "323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "323", "FORMULA": "C30H53N3O4", "INCHIAUX": "AVPWVLHQMWIRMB-BKZQEFDESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-5920160000-a1873f3ed7d23e2a25a3"}, "peaks": [[54.134331, 9721.106445], [55.055019, 61213.648438], [55.81776, 27308.783203], [55.822121, 45241.039062], [56.050331, 13266.821289], [56.925121, 11937.3125], [57.070629, 21010.53125], [57.820068, 42248.503906], [57.82328, 271043.6875], [63.550751, 12389.942383], [65.155388, 10634.354492], [67.054871, 63631.582031], [69.070427, 30291.439453], [70.065788, 44374.8125], [71.060944, 27952.417969], [72.081429, 449756.5625], [74.104637, 12153.926758], [76.035522, 19691.908203], [76.039886, 360223.59375], [79.054893, 90722.085938], [79.058769, 11473.680664], [79.186493, 10976.526367], [81.065979, 21997.285156], [81.070381, 271885.0625], [83.086014, 73779.851562], [85.065323, 49987.484375], [87.353348, 12329.926758], [88.495758, 11521.871094], [89.065826, 26240.089844], [89.071388, 559295.0625], [89.107773, 2026532.75], [91.054718, 112956.648438], [92.550247, 70635.671875], [93.070229, 286508.53125], [95.085938, 342202.0625], [95.092033, 19831.150391], [97.101448, 16354.597656], [105.070129, 300914.84375], [107.080223, 8448.768555], [107.085716, 498511.09375], [109.065086, 21563.626953], [109.101311, 210872.09375], [111.081062, 32207.597656], [112.075844, 33400.804688], [114.054787, 13410.579102], [116.953407, 12817.511719], [117.070007, 46878.03125], [119.085587, 312275.5], [121.064377, 14396.988281], [121.101173, 404628.3125], [122.096329, 14540.181641], [123.080589, 29075.730469], [123.117111, 37266.082031], [124.469162, 13374.162109], [125.096161, 39342.902344], [129.06958, 40525.015625], [130.100296, 31206.677734], [131.085602, 135965.890625], [133.101028, 442484.40625], [135.079865, 21723.001953], [135.116653, 407024.25], [136.22374, 12455.121094], [137.095795, 40845.441406], [138.090942, 16452.453125], [139.774353, 11941.765625], [143.085327, 83651.53125], [144.092789, 13717.432617], [145.100952, 295779.4375], [147.116577, 462975.875], [149.096283, 69452.351562], [149.132233, 381022.03125], [151.110962, 30202.917969], [155.085739, 46431.511719], [156.065521, 58314.550781], [157.100967, 139237.546875], [158.080933, 355245.34375], [159.116608, 374965.375], [161.095978, 37075.671875], [161.132034, 362133.15625], [161.144531, 20105.841797], [163.111313, 234074.203125], [163.1241, 17801.021484], [163.147842, 186641.796875], [165.127213, 19893.751953], [169.101013, 82991.554688], [171.116333, 104129.023438], [172.096695, 44698.746094], [173.132095, 149905.078125], [175.111877, 127753.289062], [175.147827, 363084.4375], [177.126984, 482413.3125], [177.142426, 15038.823242], [177.163132, 21019.427734], [183.117126, 66204.382812], [184.096817, 33203.035156], [185.132446, 142882.78125], [187.112122, 28435.285156], [187.147873, 136030.484375], [189.127335, 151578.0], [189.143173, 15989.25293], [189.148636, 18262.074219], [189.163223, 115171.679688], [191.142578, 98548.703125], [195.116959, 15831.576172], [197.132156, 78811.921875], [198.11293, 33928.273438], [199.147614, 125049.257812], [201.163422, 342231.75], [203.142914, 66292.289062], [203.179398, 53547.839844], [205.158798, 33918.949219], [209.133163, 30184.279297], [211.147583, 135740.421875], [212.12912, 20374.158203], [213.163452, 128419.664062], [215.143143, 44573.089844], [215.178772, 227715.03125], [217.15889, 57140.75], [217.195129, 30392.386719], [223.148422, 18380.417969], [224.128326, 22398.599609], [225.162796, 67753.71875], [227.143356, 18356.488281], [227.178802, 96809.664062], [229.158768, 91688.835938], [229.195496, 44654.566406], [231.174683, 59065.089844], [237.163666, 25927.720703], [238.143219, 90515.390625], [239.178467, 84992.289062], [240.159805, 22639.080078], [241.195038, 45619.550781], [243.174896, 43553.484375], [243.210648, 43821.238281], [245.190613, 15418.756836], [250.143814, 41825.847656], [251.17894, 29413.511719], [252.159042, 90198.804688], [257.188843, 76220.078125], [264.159698, 56329.234375], [265.195679, 45266.335938], [266.175629, 32530.333984], [271.208038, 18294.935547], [278.174957, 34343.863281], [283.205109, 24380.765625], [292.190186, 18591.628906], [295.242371, 34010.960938], [297.257812, 36221.941406], [304.189941, 28838.25], [306.205231, 21920.480469], [311.273163, 19398.28125], [321.256622, 243974.234375], [332.2211, 35891.519531], [337.253571, 23665.806641], [339.267395, 359700.5], [371.301483, 18217.173828], [396.289154, 30446.339844], [399.268799, 14293.81543], [414.299377, 443390.875], [427.269531, 14447.694336], [427.331726, 29644.710938], [429.310364, 220572.9375], [431.326172, 28909.609375], [446.336578, 231628.34375], [464.348083, 70663.953125], [478.351654, 14427.805664], [502.398987, 851348.75], [503.383453, 209439.203125], [520.250122, 33706.75], [520.410522, 5202463.5], [521.41156, 16764.726562]], "ms2_explained_intensity": 0.6736}, {"metadata": {"COMPOUND_NAME": "Putrescine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.410000", "EXACTMASS": "519.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53N3O4/c1-19(6-9-26(35)33-18-27(36)37)22-7-8-23-28-24(11-13-30(22,23)3)29(2)12-10-21(32-15-5-4-14-31)16-20(29)17-25(28)34/h19-25,28,32,34H,4-18,31H2,1-3H3,(H,33,35)(H,36,37)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357752", "EXTRACTSCAN": "664", "SCANS": "324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "324", "FORMULA": "C30H53N3O4", "INCHIAUX": "AVPWVLHQMWIRMB-BKZQEFDESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-4300090000-bde8b588c417fadf14eb"}, "peaks": [[55.055019, 32841.835938], [55.931549, 143744.96875], [56.10239, 24474.515625], [57.820271, 96880.1875], [57.823349, 568950.9375], [64.425209, 36255.195312], [67.054787, 46021.902344], [69.070534, 42299.894531], [72.081467, 4499052.5], [72.089867, 42110.453125], [76.039963, 228352.890625], [79.054878, 131489.484375], [81.070374, 242647.46875], [83.086151, 37731.171875], [89.107887, 190232.640625], [91.05471, 59618.683594], [92.548782, 146273.359375], [92.555122, 92759.484375], [93.070374, 179888.328125], [95.085854, 282308.65625], [102.989159, 28274.771484], [105.070053, 147555.078125], [107.085739, 289611.375], [109.065086, 38119.351562], [109.1017, 126386.984375], [110.670448, 31929.574219], [119.072479, 28661.746094], [119.085938, 184915.96875], [119.626556, 32728.976562], [121.101273, 297213.71875], [123.116966, 48082.621094], [125.096031, 37830.773438], [130.10054, 58068.851562], [131.085266, 81058.90625], [133.101089, 354194.25], [135.116776, 316300.96875], [137.095993, 47730.96875], [138.090637, 32518.599609], [143.086121, 33521.671875], [145.100998, 172846.265625], [147.116486, 352090.40625], [149.132538, 330082.6875], [156.065842, 52072.269531], [157.101456, 83126.835938], [158.080856, 259214.65625], [159.11673, 264072.1875], [161.096252, 38224.636719], [161.132385, 343452.65625], [163.111801, 137681.015625], [163.148041, 146529.796875], [169.101562, 52248.472656], [171.116577, 52576.921875], [173.132446, 123584.609375], [175.11171, 85469.296875], [175.148148, 237327.375], [177.127243, 417272.0625], [185.132614, 102094.945312], [187.147964, 69682.835938], [189.127823, 117973.46875], [189.163879, 129727.359375], [191.142654, 76410.710938], [199.148361, 101428.570312], [201.163467, 259317.453125], [211.14827, 53348.726562], [213.16333, 77404.75], [215.179916, 141458.9375], [217.159424, 44858.96875], [225.164047, 60462.8125], [227.178955, 60579.15625], [229.158127, 58190.597656], [231.174515, 40173.945312], [238.14473, 67604.859375], [239.179962, 63253.046875], [243.212784, 39393.480469], [252.159119, 89491.117188], [257.190643, 55166.761719], [266.173981, 39258.609375], [304.188202, 44346.550781], [321.256622, 169421.0], [332.220978, 41339.148438], [339.26828, 263422.84375], [399.267822, 34254.640625], [414.298645, 319718.84375], [431.326782, 363422.34375], [449.335663, 323053.53125], [485.37265, 272593.96875], [502.40036, 91770.875], [503.383636, 3035287.75], [520.249756, 72112.789062], [520.410339, 11441614.0], [521.415894, 60397.886719]], "ms2_explained_intensity": 0.5751}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.360000", "EXACTMASS": "592.355", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H52N2O6S/c1-5-14-41-18-25(30(39)40)34-21-10-12-31(3)20(15-21)16-26(35)29-23-8-7-22(32(23,4)13-11-24(29)31)19(2)6-9-27(36)33-17-28(37)38/h5,19-26,29,34-35H,1,6-18H2,2-4H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357753", "EXTRACTSCAN": "665", "SCANS": "325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "325", "FORMULA": "C32H52N2O6S", "INCHIAUX": "BRZIOXZIHHUXKL-HEPYBOCASA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0005-1910020000-da6707f64fd66f29e5d2"}, "peaks": [[55.018429, 3527.23584], [55.05492, 13691.433594], [65.928848, 38086.707031], [67.054939, 25624.876953], [69.070473, 10477.487305], [73.011276, 254003.140625], [73.015648, 4195.792969], [74.006332, 4539.539062], [76.039917, 95333.148438], [77.039223, 3428.395996], [79.054703, 29700.771484], [81.065979, 6211.717773], [81.070412, 73234.273438], [83.085953, 20841.314453], [84.081284, 5477.520508], [85.064941, 11683.756836], [91.054604, 30668.193359], [92.549187, 8741.526367], [92.555138, 7333.476074], [93.070259, 80444.835938], [95.049713, 4463.190918], [95.085854, 95365.304688], [97.101387, 4657.183105], [98.059738, 4529.035156], [103.054398, 4518.879883], [104.007393, 3799.093018], [105.070107, 76261.171875], [107.085701, 121075.40625], [109.064751, 10500.030273], [109.076233, 8049.574707], [109.101357, 56372.234375], [111.080406, 7053.033203], [112.075684, 9559.943359], [114.750237, 3492.47168], [116.052994, 6284.959961], [117.069946, 11880.989258], [119.085487, 105658.851562], [120.011543, 8105.632812], [121.064491, 5729.644043], [121.101143, 124300.789062], [123.080551, 9389.400391], [123.116798, 18409.847656], [125.096268, 10557.304688], [129.069824, 5851.079102], [130.049515, 4814.633301], [130.065445, 9380.910156], [131.08519, 44697.609375], [133.064514, 6769.967773], [133.100952, 128070.820312], [135.08046, 6867.280762], [135.116608, 102256.46875], [137.095871, 12765.328125], [141.069916, 5445.852051], [142.077911, 5062.385742], [143.037659, 5601.913086], [143.072815, 18433.738281], [143.085373, 30387.716797], [144.080811, 31362.361328], [144.091187, 6352.422363], [145.03154, 965816.6875], [145.100891, 95177.265625], [146.060104, 4231.54248], [147.080124, 9124.50293], [147.11647, 167770.875], [149.095779, 15596.743164], [149.132217, 79257.617188], [151.111328, 10354.611328], [152.106827, 4639.632812], [155.085251, 14931.780273], [156.065292, 21903.724609], [156.080521, 53597.1875], [156.092636, 7014.502441], [157.100586, 29831.304688], [158.080933, 100553.546875], [158.093964, 5482.084473], [159.116364, 109156.054688], [160.063324, 5986.890137], [161.066956, 4932.399902], [161.095612, 11842.949219], [161.131958, 117580.726562], [162.043488, 6069.631348], [162.058258, 363707.34375], [163.111282, 79800.523438], [163.147705, 51043.175781], [168.080093, 4963.710449], [169.10112, 23782.275391], [170.096146, 6760.102539], [171.116257, 29507.037109], [172.095612, 9008.020508], [173.132065, 37393.34375], [175.111237, 51431.308594], [175.147629, 79472.679688], [177.126984, 94048.992188], [177.162811, 7815.307129], [182.095627, 5509.580078], [183.11676, 26747.482422], [183.291763, 3771.824951], [184.096588, 7885.162109], [185.132416, 39247.117188], [186.112381, 4077.486328], [187.14798, 47109.09375], [189.12738, 48842.597656], [189.143127, 5765.138184], [189.148621, 4839.446289], [189.163391, 38458.828125], [190.916016, 3976.703125], [191.143097, 30523.580078], [197.133224, 18532.28125], [198.111542, 6735.644531], [199.147446, 39745.0], [201.163254, 99217.671875], [203.142639, 21362.230469], [203.179977, 13312.996094], [205.157928, 6453.800293], [211.1474, 57973.398438], [212.127045, 5629.371582], [213.16301, 28614.371094], [215.143295, 8972.405273], [215.178833, 67374.859375], [217.158127, 18022.21875], [217.195129, 9192.550781], [223.14856, 5770.237793], [223.970184, 4919.914062], [224.127823, 7202.513184], [224.199814, 3982.78125], [225.163086, 24204.345703], [226.142929, 6734.553711], [227.179138, 18931.230469], [229.158157, 38247.003906], [229.193466, 22841.947266], [231.174011, 15057.738281], [237.163101, 5752.893555], [238.143173, 33881.722656], [239.179077, 42739.742188], [241.193939, 13386.283203], [243.173691, 18710.453125], [243.209656, 19019.654297], [250.142975, 13810.65332], [251.177994, 4800.452637], [252.1586, 29783.259766], [253.194397, 5516.288086], [257.189545, 33913.609375], [264.159149, 19044.210938], [265.194489, 10837.107422], [266.174774, 10118.28125], [278.174988, 6049.060547], [279.211273, 9056.71875], [280.190796, 6644.044922], [283.207214, 5102.125977], [292.189484, 8412.239258], [297.224823, 4713.851562], [297.257874, 12154.210938], [304.190002, 14278.203125], [306.204803, 6669.458496], [311.236969, 5447.539062], [311.273865, 5158.022461], [318.206055, 5488.290527], [321.256836, 76128.007812], [322.260376, 4629.995605], [332.221344, 13190.588867], [339.22641, 6683.371094], [339.267487, 127140.3125], [341.799103, 3967.445801], [396.288239, 7173.361328], [414.298737, 105146.03125], [431.323029, 8550.641602], [447.048035, 4625.184082], [482.305908, 10117.261719], [500.314575, 16935.634766], [518.326172, 38803.863281], [566.407288, 18612.642578], [575.348938, 66846.257812], [593.359863, 796156.6875], [594.362793, 15139.415039]], "ms2_explained_intensity": 0.8636}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "593.361000", "EXACTMASS": "592.355", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H52N2O6S/c1-5-14-41-18-25(30(39)40)34-21-10-12-31(3)20(15-21)16-26(35)29-23-8-7-22(32(23,4)13-11-24(29)31)19(2)6-9-27(36)33-17-28(37)38/h5,19-26,29,34-35H,1,6-18H2,2-4H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357754", "EXTRACTSCAN": "666", "SCANS": "326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "326", "FORMULA": "C32H52N2O6S", "INCHIAUX": "BRZIOXZIHHUXKL-HEPYBOCASA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01r2-1910010000-215531bf4552cc21244f"}, "peaks": [[52.95179, 23909.191406], [55.054909, 100921.367188], [63.924759, 38460.632812], [63.927719, 116290.367188], [65.928917, 210313.515625], [67.05497, 169130.40625], [69.070534, 66437.09375], [73.007179, 62097.046875], [73.011307, 1636953.0], [73.014877, 22098.003906], [73.015533, 29765.806641], [74.006264, 37372.390625], [76.035492, 48054.023438], [76.039886, 651698.125], [79.054672, 201046.3125], [81.070419, 608376.8125], [83.085953, 117882.726562], [85.065163, 75848.34375], [91.054497, 279098.28125], [92.551453, 200925.109375], [93.070236, 591400.6875], [93.16806, 32884.695312], [95.085922, 782101.9375], [97.101501, 33500.832031], [105.070084, 643386.625], [107.078957, 58307.917969], [107.085709, 828915.25], [109.065002, 38620.617188], [109.101318, 413178.34375], [111.080482, 59096.667969], [112.075699, 34075.933594], [113.227943, 34122.972656], [116.052834, 35753.679688], [117.070183, 90125.765625], [119.085632, 797688.9375], [120.010986, 36237.789062], [121.101196, 850875.9375], [123.080383, 61145.089844], [123.116508, 108309.921875], [125.09626, 50722.855469], [129.069046, 61096.429688], [131.085419, 334670.03125], [133.101044, 1004870.4375], [134.59166, 33095.761719], [135.080475, 49473.058594], [135.116714, 900149.8125], [137.095688, 67225.390625], [138.09082, 35634.121094], [143.085541, 172281.40625], [144.09259, 34181.960938], [145.031555, 6752673.5], [145.100922, 598891.3125], [147.116562, 1153708.75], [149.095901, 93721.617188], [149.132263, 929385.375], [151.111633, 86241.882812], [155.085159, 58006.90625], [156.065582, 122963.382812], [156.092636, 79188.679688], [157.101151, 203340.4375], [158.080856, 623584.5], [159.116592, 836062.5], [161.095932, 82579.039062], [161.132187, 1018963.5625], [162.044067, 72020.554688], [162.058014, 2744386.5], [162.072067, 71246.578125], [163.111359, 631819.125], [163.147919, 360317.15625], [166.028137, 31687.832031], [169.101013, 143528.3125], [171.116516, 198538.015625], [172.096527, 52063.222656], [173.132401, 365902.875], [175.112, 305257.40625], [175.147858, 1015177.1875], [177.12706, 1112184.5], [177.163147, 50550.683594], [181.099411, 39011.71875], [183.116425, 127255.140625], [184.098572, 35956.980469], [185.132385, 323349.21875], [187.111649, 44497.390625], [187.147903, 300109.09375], [189.126846, 325332.6875], [189.163406, 250017.484375], [191.142731, 268354.25], [197.132401, 139102.234375], [198.112091, 61931.789062], [199.149384, 163511.171875], [201.163406, 792544.5625], [203.14267, 132681.890625], [203.179672, 98382.289062], [205.15831, 42324.398438], [211.147964, 234528.015625], [212.127991, 63442.578125], [213.16333, 219122.75], [215.142944, 49237.535156], [215.179016, 525620.375], [217.158432, 132554.78125], [217.194489, 50476.640625], [223.148514, 42003.945312], [225.163788, 179366.71875], [227.179138, 188858.46875], [229.158569, 146375.265625], [229.194824, 118481.28125], [231.174469, 96781.773438], [238.143585, 252952.828125], [239.179153, 248228.9375], [240.158875, 69517.0625], [241.194565, 91130.539062], [243.173218, 69390.148438], [243.211136, 116694.1875], [250.143143, 100250.390625], [252.158936, 249074.859375], [257.190735, 214721.0625], [264.159393, 133537.421875], [265.19458, 80210.664062], [266.175201, 110130.789062], [278.176117, 75094.289062], [292.191589, 67662.53125], [293.230591, 48685.5625], [295.24292, 73061.640625], [297.25708, 106350.171875], [304.189911, 73071.476562], [306.207184, 38851.101562], [321.257294, 540996.3125], [332.220886, 82799.117188], [339.267609, 884948.3125], [414.299194, 1197538.625], [431.326385, 360587.25], [449.335938, 228154.25], [575.254272, 62138.015625], [575.350159, 2383259.5], [593.360779, 3714069.25]], "ms2_explained_intensity": 0.9005}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.363000", "EXACTMASS": "504.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H48N2O5/c1-17(5-10-25(32)30-16-26(33)34)22-8-9-23-21-7-6-19-15-20(31-18(2)27(35)36)11-13-28(19,3)24(21)12-14-29(22,23)4/h17-24,31H,5-16H2,1-4H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18?,19-,20?,21+,22-,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357755", "EXTRACTSCAN": "667", "SCANS": "327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "327", "FORMULA": "C29H48N2O5", "INCHIAUX": "NROLHITWWUMHHK-WIISPPPSSA-N", "SELFIES": "[C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ab9-3921220000-2246b2a57e30994ad01c"}, "peaks": [[51.035309, 51951.960938], [53.894691, 32170.916016], [54.145969, 60536.417969], [55.05492, 145853.265625], [56.147228, 313798.40625], [56.151279, 249974.65625], [65.448273, 35085.851562], [67.054916, 316374.65625], [68.050034, 73914.273438], [69.070427, 109159.296875], [76.039978, 1542954.875], [79.054764, 166154.125], [81.070503, 882600.0], [83.085983, 188503.53125], [84.081177, 151368.703125], [85.065086, 141936.625], [88.039803, 135092.703125], [90.055481, 1219546.0], [91.054588, 173335.015625], [92.55069, 308622.6875], [93.070343, 782137.4375], [95.08596, 1157820.5], [97.101547, 60147.417969], [100.076012, 49811.035156], [105.011147, 39572.070312], [105.070236, 653759.0], [107.0858, 1171317.75], [108.080917, 50087.246094], [109.06517, 70539.445312], [109.101448, 915900.5], [111.080498, 98529.882812], [112.076057, 78210.796875], [114.055069, 457781.625], [115.055168, 42580.015625], [117.069946, 149649.390625], [118.428413, 47576.921875], [119.085747, 656832.8125], [121.065277, 46028.320312], [121.101257, 1310588.0], [123.080391, 191317.0], [123.116837, 267417.5], [125.096413, 77897.710938], [126.091278, 46765.671875], [128.070404, 153580.078125], [129.069778, 63474.234375], [130.049774, 73175.046875], [130.086014, 130717.617188], [131.085419, 427265.78125], [133.101089, 941867.1875], [135.080612, 65022.460938], [135.106171, 71793.335938], [135.116699, 1400927.75], [137.095871, 131964.28125], [137.132462, 95465.445312], [138.091385, 40518.898438], [143.085419, 218234.484375], [145.101089, 714846.5], [147.11673, 1060735.125], [149.09584, 142931.265625], [149.132385, 1193404.75], [151.111908, 255868.625], [152.106018, 61439.3125], [155.084518, 40351.453125], [156.065521, 78030.171875], [157.101059, 330960.6875], [158.081024, 628533.0], [159.116684, 1121538.5], [161.0961, 65687.179688], [161.132278, 902465.4375], [163.111359, 431223.625], [163.147903, 683473.6875], [163.160461, 36995.601562], [165.126785, 201224.171875], [169.101273, 66203.765625], [171.116409, 279848.53125], [172.096436, 167912.765625], [173.132553, 564259.75], [175.11145, 143727.921875], [175.147903, 451246.46875], [177.127228, 1059515.5], [177.163391, 271953.46875], [179.142517, 116233.210938], [183.116104, 48380.839844], [184.097015, 89201.140625], [185.132172, 334121.15625], [186.112442, 68148.101562], [187.111023, 47221.121094], [187.147781, 606598.5], [189.127197, 126955.265625], [189.163788, 535802.6875], [191.142868, 404056.75], [195.117355, 57481.269531], [197.131973, 81137.359375], [198.111679, 76892.960938], [199.148148, 505186.625], [201.163757, 393117.40625], [203.143799, 80202.28125], [203.179169, 347809.75], [205.158249, 150005.1875], [209.132172, 80747.476562], [210.112564, 48892.542969], [211.148132, 146992.546875], [212.126877, 65779.992188], [213.163513, 616839.75], [213.307678, 50676.316406], [213.865326, 41286.875], [215.143677, 42256.539062], [215.179474, 356298.125], [217.158127, 116423.320312], [217.195648, 234431.15625], [217.213791, 44305.714844], [219.173553, 126574.335938], [225.162674, 88856.1875], [226.142944, 120804.59375], [227.178955, 462511.4375], [229.194641, 195934.828125], [231.173615, 170779.390625], [231.210037, 78218.617188], [233.189407, 46683.144531], [238.143921, 177627.375], [239.179611, 60277.429688], [240.158676, 148897.109375], [241.194321, 390377.125], [243.210281, 183170.9375], [245.190201, 152835.015625], [245.22464, 59853.34375], [252.158813, 255539.078125], [253.195374, 86938.929688], [254.174759, 102732.0625], [259.205811, 146180.328125], [266.174713, 155655.171875], [267.21051, 194279.140625], [280.189331, 91517.695312], [281.226257, 54397.644531], [282.206451, 49599.921875], [294.204681, 94654.429688], [297.256317, 58978.914062], [299.270782, 90109.96875], [306.205872, 124209.84375], [308.221436, 111546.515625], [319.241821, 174657.34375], [320.221283, 123725.265625], [323.272949, 2046927.5], [325.249908, 51537.082031], [331.039948, 51124.8125], [334.238159, 83958.703125], [337.250977, 130338.8125], [341.283508, 1773719.25], [341.320679, 34309.179688], [346.234589, 46374.527344], [366.27887, 91117.96875], [384.289642, 407853.78125], [412.28299, 184042.40625], [416.315613, 2347625.75], [416.361481, 41237.769531], [430.294891, 535919.75], [431.32666, 115144.695312], [441.310455, 150856.40625], [459.261078, 80047.625], [459.32132, 1183362.0], [487.315704, 897229.75], [505.325012, 3733750.0], [505.358459, 2511083.75], [506.322266, 64808.15625]], "ms2_explained_intensity": 0.8552}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.363000", "EXACTMASS": "504.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H48N2O5/c1-17(5-10-25(32)30-16-26(33)34)22-8-9-23-21-7-6-19-15-20(31-18(2)27(35)36)11-13-28(19,3)24(21)12-14-29(22,23)4/h17-24,31H,5-16H2,1-4H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18?,19-,20?,21+,22-,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357756", "EXTRACTSCAN": "668", "SCANS": "328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "328", "FORMULA": "C29H48N2O5", "INCHIAUX": "NROLHITWWUMHHK-WIISPPPSSA-N", "SELFIES": "[C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-3922160000-30d09a27309706992fa0"}, "peaks": [[55.055, 87179.164062], [56.148338, 146880.828125], [56.151291, 765178.0], [60.626671, 67260.773438], [60.68008, 61737.355469], [62.202782, 63664.515625], [66.905647, 64446.769531], [67.05481, 201007.515625], [76.039993, 1494279.5], [79.054733, 220592.28125], [81.070473, 752204.125], [83.085892, 259770.296875], [85.065437, 147195.03125], [86.186241, 62380.9375], [90.055496, 1056551.0], [91.054428, 167986.703125], [91.817413, 68017.007812], [92.549362, 401272.53125], [92.555557, 115088.304688], [93.070351, 686943.3125], [95.086029, 1084013.25], [103.869133, 68367.132812], [105.070107, 410888.59375], [107.085747, 1077803.25], [109.101311, 777846.6875], [111.080803, 143220.359375], [115.589859, 76809.390625], [117.069633, 73111.648438], [119.085587, 542677.9375], [121.101357, 1066458.875], [123.080757, 118902.523438], [123.117043, 279305.5625], [125.096008, 122946.53125], [126.36232, 74628.554688], [127.876244, 59182.824219], [128.70549, 82637.4375], [130.797104, 64255.511719], [131.085358, 411201.96875], [133.100998, 916461.875], [135.11673, 1457217.125], [137.096359, 115502.679688], [138.091522, 83130.757812], [143.085709, 183716.015625], [145.101044, 762182.5], [147.116669, 839520.125], [149.095779, 99634.921875], [149.132339, 1252713.375], [151.111557, 318090.71875], [151.473907, 86713.40625], [151.56459, 71552.171875], [157.100769, 192150.3125], [158.081299, 611842.875], [159.116653, 878809.875], [161.132599, 757197.625], [162.086624, 73113.085938], [163.111404, 423141.34375], [163.147675, 835437.625], [165.126633, 108413.0625], [169.490463, 80610.6875], [171.117004, 246195.328125], [172.096725, 317773.3125], [173.132797, 498404.5], [175.147751, 521608.71875], [177.127319, 1143434.375], [177.162933, 510253.9375], [179.143341, 135432.84375], [185.132538, 320429.625], [187.147919, 574257.375], [188.999054, 78069.28125], [189.163452, 638764.125], [191.143158, 429106.65625], [199.148682, 316545.375], [201.163971, 421939.125], [203.179504, 524854.875], [205.159195, 223901.296875], [206.703476, 83673.546875], [212.128525, 84713.21875], [213.163071, 674178.875], [215.178635, 389582.03125], [217.159622, 125793.429688], [217.194855, 352441.125], [219.174469, 135013.171875], [226.143387, 210755.15625], [227.178635, 557581.8125], [229.194504, 179675.78125], [229.327301, 80418.648438], [231.173843, 261635.390625], [231.211029, 151334.671875], [240.159164, 219287.078125], [241.194748, 518667.40625], [243.209915, 163206.15625], [245.190521, 239063.984375], [252.158997, 266950.5], [253.193832, 83011.195312], [254.175186, 119947.945312], [259.206726, 207348.171875], [266.174194, 132253.828125], [267.210663, 180902.453125], [268.191437, 150049.609375], [280.188812, 113665.273438], [294.205322, 130885.609375], [306.206757, 103805.8125], [323.272614, 2723591.25], [334.239197, 113873.523438], [341.283447, 2141010.25], [356.966522, 92150.882812], [416.315369, 2397199.5], [459.35376, 149817.5], [473.000671, 81948.28125], [487.033386, 78982.898438], [505.362823, 14829949.0]], "ms2_explained_intensity": 0.6955}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.363000", "EXACTMASS": "504.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H48N2O5/c1-17(5-10-25(32)30-16-26(33)34)22-8-9-23-21-7-6-19-15-20(31-18(2)27(35)36)11-13-28(19,3)24(21)12-14-29(22,23)4/h17-24,31H,5-16H2,1-4H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18?,19-,20?,21+,22-,23+,24+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357757", "EXTRACTSCAN": "669", "SCANS": "329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "329", "FORMULA": "C29H48N2O5", "INCHIAUX": "NROLHITWWUMHHK-WIISPPPSSA-N", "SELFIES": "[C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00ed-2936100000-33aee4e7934e5c68cbf0"}, "peaks": [[52.592651, 4891.93457], [52.804821, 2762.349609], [55.055031, 11921.269531], [56.15522, 7140.403809], [57.070549, 3841.511719], [62.561039, 3394.941406], [65.890419, 3616.27417], [67.054909, 27688.783203], [69.070557, 13139.836914], [72.044884, 8024.444336], [74.092888, 6395.98291], [74.097076, 133175.9375], [76.035553, 8029.073242], [76.039948, 209503.921875], [76.141197, 3159.151367], [79.054848, 19650.523438], [80.239067, 3338.096191], [81.06562, 3748.598633], [81.070427, 94001.53125], [83.086121, 31800.457031], [84.044823, 10145.120117], [85.065338, 95135.820312], [87.05584, 10451.375977], [88.040024, 5847.82666], [91.054604, 24696.126953], [92.551689, 18988.896484], [93.065132, 7266.162598], [93.070358, 73625.539062], [95.08593, 121020.4375], [97.065323, 3532.589355], [97.101303, 7613.402832], [99.080521, 3824.997559], [100.075882, 30311.744141], [104.070229, 9124.251953], [105.070168, 77795.273438], [107.085716, 137333.640625], [107.093086, 4179.726562], [109.101379, 101924.453125], [111.080704, 12781.514648], [111.116508, 8213.780273], [112.039436, 26847.888672], [112.075821, 99295.117188], [114.055153, 42567.40625], [114.091431, 94485.484375], [114.098991, 7400.811523], [115.049942, 18709.90625], [115.467972, 4278.443848], [117.069679, 18882.078125], [119.085617, 98689.5], [121.101212, 135810.9375], [123.080368, 10985.767578], [123.11676, 33371.945312], [125.09581, 12786.001953], [128.106491, 11042.130859], [129.069778, 5733.625488], [130.065552, 4632.503906], [131.085388, 66338.546875], [133.060638, 512378.0625], [133.100952, 112239.273438], [135.116684, 161726.4375], [135.127457, 4856.175293], [137.095947, 12613.216797], [137.132294, 10996.920898], [138.649536, 3696.129639], [140.10704, 6273.277832], [142.122437, 7635.328125], [143.085129, 22628.824219], [145.100922, 104931.726562], [147.107391, 2464.791504], [147.116562, 148799.4375], [147.128342, 7102.459473], [148.368637, 3608.968506], [149.09613, 9133.103516], [149.132263, 109538.0], [151.111115, 23577.886719], [151.1483, 6772.245605], [153.127335, 6713.759766], [155.084885, 5196.828125], [156.138351, 18808.193359], [157.101044, 38512.507812], [158.082062, 3858.232666], [158.108459, 4829.833008], [159.103073, 7232.223145], [159.116516, 154161.296875], [161.132172, 143594.21875], [163.111679, 13043.629883], [163.147842, 71365.085938], [165.12709, 13779.371094], [169.10141, 4133.601074], [170.154678, 4320.636719], [171.116653, 38511.882812], [173.132065, 87019.476562], [175.147827, 78802.664062], [177.127304, 53620.203125], [177.163406, 52038.609375], [179.143311, 7022.905273], [179.716187, 3746.493896], [180.138016, 10297.675781], [182.153671, 7260.431641], [183.117493, 8426.237305], [184.169739, 7475.151367], [185.132019, 50060.292969], [187.147842, 94438.117188], [189.163437, 72921.210938], [191.142792, 26798.742188], [193.158554, 5743.844238], [194.154922, 8546.922852], [196.168335, 5404.216797], [197.131973, 6316.250488], [198.185303, 7115.280762], [199.147797, 57311.371094], [201.163559, 89473.015625], [203.142212, 5937.828125], [203.179062, 45297.589844], [205.158585, 19556.429688], [208.169495, 5877.118164], [210.184769, 5830.259766], [211.148056, 7275.259766], [213.163315, 168567.375], [213.184006, 6974.785645], [215.179214, 106514.335938], [217.15921, 7325.770996], [217.194046, 33395.46875], [219.173599, 6498.476074], [220.169449, 4743.634277], [222.186752, 3756.525146], [227.178986, 123866.140625], [229.158676, 4986.369141], [229.194641, 70775.039062], [231.173965, 23125.873047], [231.20961, 8988.083008], [233.190125, 8158.861816], [234.150391, 5923.836914], [234.18515, 6462.03418], [239.179276, 10480.614258], [241.194641, 88471.804688], [243.209503, 28504.978516], [245.18985, 23136.099609], [247.204117, 5582.362305], [250.977722, 4642.371094], [253.194794, 32309.414062], [255.210098, 32000.259766], [257.226227, 16146.357422], [259.204773, 18084.851562], [267.21051, 31739.355469], [269.225098, 8525.663086], [273.224213, 5760.673828], [274.216644, 5604.01123], [281.226807, 17044.716797], [285.220764, 6884.504395], [288.230103, 7822.210449], [295.24057, 8551.513672], [297.256714, 48939.175781], [299.272827, 4794.539551], [321.257996, 11972.104492], [323.272675, 819139.0625], [324.275421, 7278.592773], [335.271088, 6767.470215], [339.267334, 18966.378906], [341.283142, 656057.125], [355.298737, 33452.984375], [370.309662, 277381.6875], [373.309387, 7005.940918], [398.195587, 5493.20166], [398.304657, 829830.0625], [399.308533, 9370.788086], [402.337219, 14416.392578], [412.35614, 6550.711426], [430.328674, 510934.25], [455.327271, 14319.005859], [473.336731, 83601.171875], [505.400726, 138322.828125]], "ms2_explained_intensity": 0.9519}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.427000", "EXACTMASS": "589.42", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O5/c1-19(6-11-27(38)36-18-28(39)40)23-9-10-24-22-8-7-20-17-21(37-30(34)35-16-4-5-26(33)29(41)42)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26H,4-18,33H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)(H3,34,35,37)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357758", "EXTRACTSCAN": "670", "SCANS": "330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "330", "INCHIAUX": "XOMACAVZVDUSQN-WBIOGNINSA-N", "FORMULA": "C32H55N5O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0006-3900070000-95796bf44d546471ebeb"}, "peaks": [[56.675892, 32458.060547], [60.056271, 154011.859375], [65.602928, 266417.375], [66.791801, 26457.125], [67.054916, 29157.134766], [67.23597, 28486.080078], [70.062119, 45094.71875], [70.065857, 1171061.625], [72.08152, 408467.28125], [76.039871, 138292.453125], [81.070518, 101172.890625], [92.549316, 175571.046875], [92.55555, 54186.273438], [93.070213, 128527.367188], [95.085983, 158334.828125], [97.076523, 176394.09375], [98.060226, 90555.875], [105.069687, 47742.746094], [107.085564, 133508.75], [109.101517, 143292.765625], [112.087227, 504230.21875], [113.071518, 41685.703125], [114.102798, 1173225.875], [114.10952, 30175.746094], [115.086769, 38292.277344], [116.070732, 982410.6875], [116.078827, 49942.164062], [117.470131, 34459.660156], [119.085327, 104465.945312], [121.101608, 191581.125], [123.080833, 47604.566406], [123.116837, 64018.558594], [130.097534, 598273.9375], [131.085602, 37584.875], [133.101059, 137695.609375], [135.117081, 252283.84375], [140.08139, 56755.289062], [145.100693, 61727.347656], [147.116699, 118007.632812], [149.132523, 153823.984375], [151.111847, 59541.816406], [158.081482, 49175.539062], [158.092255, 1154213.875], [159.117096, 105228.171875], [161.132248, 80940.765625], [163.111038, 89071.039062], [163.147934, 100723.5625], [173.132538, 71704.640625], [173.922958, 35923.195312], [175.119354, 231083.125], [177.127319, 146283.453125], [178.165665, 37850.300781], [185.132965, 49576.347656], [187.147583, 43613.070312], [189.163055, 70580.578125], [191.142715, 58350.253906], [199.147537, 48041.246094], [201.1642, 45875.324219], [203.178543, 56841.570312], [213.163132, 48494.621094], [215.179871, 46567.035156], [241.195267, 52110.527344], [268.392303, 36296.058594], [323.273102, 140552.15625], [341.284454, 106046.1875], [487.388336, 266559.9375], [531.379333, 469408.6875], [533.330688, 37641.777344], [546.436707, 155199.078125], [572.420532, 73645.257812], [590.427063, 5032076.0], [591.430176, 151625.8125]], "ms2_explained_intensity": 0.548}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.427000", "EXACTMASS": "589.42", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O5/c1-19(6-11-27(38)36-18-28(39)40)23-9-10-24-22-8-7-20-17-21(37-30(34)35-16-4-5-26(33)29(41)42)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26H,4-18,33H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)(H3,34,35,37)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357759", "EXTRACTSCAN": "671", "SCANS": "331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "331", "INCHIAUX": "XOMACAVZVDUSQN-WBIOGNINSA-N", "FORMULA": "C32H55N5O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0006-4900080000-8ec2b622b1007201beac"}, "peaks": [[58.055382, 6694.874512], [59.51334, 7333.549805], [60.05629, 27683.748047], [65.60289, 51926.121094], [67.054947, 13498.384766], [67.194267, 9906.866211], [68.165466, 8116.131348], [70.062103, 10405.660156], [70.065857, 162805.203125], [72.081451, 67484.15625], [76.039917, 53650.933594], [77.512291, 7667.122559], [79.815536, 8532.347656], [81.070267, 24551.126953], [81.836937, 8440.936523], [83.086166, 9125.008789], [85.064987, 10281.889648], [92.547783, 16656.419922], [92.554039, 46817.464844], [93.070381, 26328.833984], [95.085808, 24541.818359], [97.07653, 24523.914062], [98.060097, 14013.223633], [104.932518, 9257.171875], [105.070374, 16605.048828], [107.085747, 37709.832031], [109.101257, 30135.962891], [112.08712, 29676.152344], [114.102859, 139705.8125], [116.070709, 148250.6875], [119.085854, 24685.910156], [121.101471, 43768.425781], [123.116661, 11500.121094], [130.097458, 141007.390625], [133.101318, 26824.845703], [133.643341, 9431.990234], [135.11673, 38634.488281], [145.100525, 19106.824219], [147.116776, 32169.511719], [149.132492, 28924.542969], [158.080704, 22450.486328], [158.092392, 168329.390625], [159.116745, 28522.679688], [161.132462, 19763.742188], [163.111633, 13737.908203], [163.148407, 25409.623047], [173.132141, 20287.962891], [175.118805, 11321.032227], [175.14798, 12901.344727], [177.127731, 32149.302734], [187.148621, 13121.462891], [189.164474, 16075.516602], [213.163086, 14297.379883], [225.557327, 10048.711914], [323.27536, 21824.558594], [341.282806, 15904.475586], [345.630371, 9514.84375], [373.746002, 9348.964844], [415.736176, 9790.979492], [438.60553, 12871.227539], [469.268829, 33650.425781], [487.3927, 43985.375], [531.379272, 98109.296875], [544.304688, 16002.119141], [546.43219, 17288.357422], [547.05957, 10469.772461], [590.426941, 920539.875], [591.427917, 31925.490234]], "ms2_explained_intensity": 0.5347}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.427000", "EXACTMASS": "589.42", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O5/c1-19(6-11-27(38)36-18-28(39)40)23-9-10-24-22-8-7-20-17-21(37-26(29(41)42)5-4-16-35-30(33)34)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26,37H,4-18H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)(H4,33,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357760", "EXTRACTSCAN": "672", "SCANS": "332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "332", "INCHIAUX": "MEVTWIZZUDWBLQ-WBIOGNINSA-N", "FORMULA": "C32H55N5O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0006-3900070000-95796bf44d546471ebeb"}, "peaks": [[56.675892, 32458.060547], [60.056271, 154011.859375], [65.602928, 266417.375], [66.791801, 26457.125], [67.054916, 29157.134766], [67.23597, 28486.080078], [70.062119, 45094.71875], [70.065857, 1171061.625], [72.08152, 408467.28125], [76.039871, 138292.453125], [81.070518, 101172.890625], [92.549316, 175571.046875], [92.55555, 54186.273438], [93.070213, 128527.367188], [95.085983, 158334.828125], [97.076523, 176394.09375], [98.060226, 90555.875], [105.069687, 47742.746094], [107.085564, 133508.75], [109.101517, 143292.765625], [112.087227, 504230.21875], [113.071518, 41685.703125], [114.102798, 1173225.875], [114.10952, 30175.746094], [115.086769, 38292.277344], [116.070732, 982410.6875], [116.078827, 49942.164062], [117.470131, 34459.660156], [119.085327, 104465.945312], [121.101608, 191581.125], [123.080833, 47604.566406], [123.116837, 64018.558594], [130.097534, 598273.9375], [131.085602, 37584.875], [133.101059, 137695.609375], [135.117081, 252283.84375], [140.08139, 56755.289062], [145.100693, 61727.347656], [147.116699, 118007.632812], [149.132523, 153823.984375], [151.111847, 59541.816406], [158.081482, 49175.539062], [158.092255, 1154213.875], [159.117096, 105228.171875], [161.132248, 80940.765625], [163.111038, 89071.039062], [163.147934, 100723.5625], [173.132538, 71704.640625], [173.922958, 35923.195312], [175.119354, 231083.125], [177.127319, 146283.453125], [178.165665, 37850.300781], [185.132965, 49576.347656], [187.147583, 43613.070312], [189.163055, 70580.578125], [191.142715, 58350.253906], [199.147537, 48041.246094], [201.1642, 45875.324219], [203.178543, 56841.570312], [213.163132, 48494.621094], [215.179871, 46567.035156], [241.195267, 52110.527344], [268.392303, 36296.058594], [323.273102, 140552.15625], [341.284454, 106046.1875], [487.388336, 266559.9375], [531.379333, 469408.6875], [533.330688, 37641.777344], [546.436707, 155199.078125], [572.420532, 73645.257812], [590.427063, 5032076.0], [591.430176, 151625.8125]], "ms2_explained_intensity": 0.548}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.427000", "EXACTMASS": "589.42", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O5/c1-19(6-11-27(38)36-18-28(39)40)23-9-10-24-22-8-7-20-17-21(37-26(29(41)42)5-4-16-35-30(33)34)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26,37H,4-18H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)(H4,33,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357761", "EXTRACTSCAN": "673", "SCANS": "333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "333", "INCHIAUX": "MEVTWIZZUDWBLQ-WBIOGNINSA-N", "FORMULA": "C32H55N5O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0006-4900080000-8ec2b622b1007201beac"}, "peaks": [[58.055382, 6694.874512], [59.51334, 7333.549805], [60.05629, 27683.748047], [65.60289, 51926.121094], [67.054947, 13498.384766], [67.194267, 9906.866211], [68.165466, 8116.131348], [70.062103, 10405.660156], [70.065857, 162805.203125], [72.081451, 67484.15625], [76.039917, 53650.933594], [77.512291, 7667.122559], [79.815536, 8532.347656], [81.070267, 24551.126953], [81.836937, 8440.936523], [83.086166, 9125.008789], [85.064987, 10281.889648], [92.547783, 16656.419922], [92.554039, 46817.464844], [93.070381, 26328.833984], [95.085808, 24541.818359], [97.07653, 24523.914062], [98.060097, 14013.223633], [104.932518, 9257.171875], [105.070374, 16605.048828], [107.085747, 37709.832031], [109.101257, 30135.962891], [112.08712, 29676.152344], [114.102859, 139705.8125], [116.070709, 148250.6875], [119.085854, 24685.910156], [121.101471, 43768.425781], [123.116661, 11500.121094], [130.097458, 141007.390625], [133.101318, 26824.845703], [133.643341, 9431.990234], [135.11673, 38634.488281], [145.100525, 19106.824219], [147.116776, 32169.511719], [149.132492, 28924.542969], [158.080704, 22450.486328], [158.092392, 168329.390625], [159.116745, 28522.679688], [161.132462, 19763.742188], [163.111633, 13737.908203], [163.148407, 25409.623047], [173.132141, 20287.962891], [175.118805, 11321.032227], [175.14798, 12901.344727], [177.127731, 32149.302734], [187.148621, 13121.462891], [189.164474, 16075.516602], [213.163086, 14297.379883], [225.557327, 10048.711914], [323.27536, 21824.558594], [341.282806, 15904.475586], [345.630371, 9514.84375], [373.746002, 9348.964844], [415.736176, 9790.979492], [438.60553, 12871.227539], [469.268829, 33650.425781], [487.3927, 43985.375], [531.379272, 98109.296875], [544.304688, 16002.119141], [546.43219, 17288.357422], [547.05957, 10469.772461], [590.426941, 920539.875], [591.427917, 31925.490234]], "ms2_explained_intensity": 0.5347}, {"metadata": {"COMPOUND_NAME": "Asparagine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "548.369000", "EXACTMASS": "547.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49N3O6/c1-17(4-9-26(35)32-16-27(36)37)21-7-8-22-20-6-5-18-14-19(33-24(28(38)39)15-25(31)34)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,33H,4-16H2,1-3H3,(H2,31,34)(H,32,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357762", "EXTRACTSCAN": "674", "SCANS": "334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "334", "FORMULA": "C30H49N3O6", "INCHIAUX": "DQYUJXJXNBDIKF-FVBFBSIOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0uxr-4910450000-b35ed4300e64a2c9e262"}, "peaks": [[52.816608, 2964.170654], [55.055168, 2786.455078], [55.927311, 17094.486328], [60.585239, 2672.433838], [60.934368, 4704.509766], [67.054733, 4592.964355], [70.84523, 2996.101807], [72.045021, 16872.529297], [74.024208, 5694.505859], [74.097099, 185604.921875], [75.10025, 2966.900146], [76.039917, 24914.919922], [79.054733, 6430.331055], [81.07048, 15496.893555], [88.039627, 10232.166016], [91.05442, 4250.839355], [92.548912, 11880.024414], [92.555237, 6769.026855], [93.070122, 10678.615234], [95.086052, 24352.955078], [100.076073, 64551.917969], [100.690468, 3172.067871], [101.079201, 4000.422607], [105.069931, 12677.356445], [107.085838, 23051.34375], [108.088867, 4681.597168], [109.101158, 11955.40332], [116.034264, 6264.279297], [116.106941, 6130.90918], [117.101761, 3797.901611], [119.085808, 15613.319336], [120.08857, 3477.876953], [121.101196, 25627.732422], [122.104713, 3311.624023], [123.080208, 5908.257812], [123.116798, 7727.783691], [125.096169, 3723.065918], [129.1017, 3688.20874], [129.398087, 2974.537842], [130.065094, 27547.466797], [131.08548, 8971.242188], [132.102066, 8470.050781], [133.100845, 20714.328125], [134.044861, 24845.818359], [134.930099, 2923.599365], [135.047821, 4514.07959], [135.079865, 4169.571777], [135.116852, 26501.4375], [136.120407, 4772.35791], [142.122665, 4931.443848], [143.085144, 6312.577148], [145.101059, 16045.667969], [146.05954, 6358.153809], [147.116501, 20182.199219], [149.095749, 3816.200928], [149.132202, 9427.712891], [156.138031, 39812.03125], [157.100754, 10850.282227], [157.14122, 12348.674805], [158.08075, 10799.588867], [158.095932, 11079.254883], [159.116699, 24968.861328], [160.11937, 4322.543457], [161.095947, 3861.607178], [161.132141, 15837.895508], [163.111694, 10248.702148], [163.147568, 5859.146484], [169.100983, 6143.734863], [170.153198, 3484.010742], [171.116837, 16385.714844], [173.131973, 10083.786133], [174.054916, 4946.924316], [175.147797, 10907.003906], [176.113098, 2740.769531], [177.126953, 19905.320312], [178.130234, 5297.973145], [182.154068, 5593.46875], [183.116623, 5595.655762], [184.169693, 5369.818359], [185.132126, 5695.629883], [187.148315, 8061.918457], [189.127213, 5866.505371], [189.163086, 7578.461914], [190.759094, 3126.993164], [198.184692, 3825.097656], [199.112381, 3109.405029], [199.147308, 7015.929688], [202.086578, 20042.320312], [204.182373, 3712.437744], [205.159714, 3923.927246], [209.131683, 4389.258789], [210.183777, 4429.449707], [211.147995, 5745.094727], [213.162842, 4909.961426], [224.200974, 7898.883301], [225.203979, 3017.217773], [229.157181, 3609.386963], [238.214447, 5621.931152], [251.218826, 3976.277832], [252.230469, 4323.998047], [265.192902, 5729.311035], [267.210205, 14175.095703], [279.247894, 4167.194336], [285.220093, 10645.717773], [291.210571, 7192.368164], [295.204559, 12148.296875], [309.220398, 15548.183594], [319.205139, 3778.746094], [324.275635, 9096.511719], [327.229858, 5276.89502], [337.213623, 3282.079834], [340.225159, 4721.367676], [341.282196, 3834.437744], [342.286957, 8428.393555], [358.236847, 10677.344727], [360.251617, 4093.880127], [365.205597, 4299.324219], [384.248596, 3416.596191], [400.246429, 6401.351074], [400.318695, 9804.005859], [414.373016, 40149.839844], [415.375549, 235331.09375], [415.418274, 3174.075439], [415.434631, 4332.807617], [433.268097, 4826.442383], [475.278015, 19284.685547], [475.351135, 34432.578125], [503.347107, 320200.84375], [503.406738, 3797.29834], [503.426788, 3906.020264], [514.12738, 4100.171875], [548.338135, 8117.596191], [548.421387, 76004.445312]], "ms2_explained_intensity": 0.8029}, {"metadata": {"COMPOUND_NAME": "Asparagine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "548.369000", "EXACTMASS": "547.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49N3O6/c1-17(4-9-26(35)32-16-27(36)37)21-7-8-22-20-6-5-18-14-19(33-24(28(38)39)15-25(31)34)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,33H,4-16H2,1-3H3,(H2,31,34)(H,32,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357763", "EXTRACTSCAN": "675", "SCANS": "335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "335", "FORMULA": "C30H49N3O6", "INCHIAUX": "DQYUJXJXNBDIKF-FVBFBSIOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-2913100000-eb93f4cdfe8173a58bf5"}, "peaks": [[62.519299, 2768.714355], [65.087547, 2566.674316], [66.649658, 2742.498291], [74.096626, 3410.246094], [75.57708, 2838.987549], [76.039993, 82859.554688], [81.07029, 11381.712891], [83.086288, 3616.739014], [85.065392, 16520.451172], [87.055763, 22578.751953], [88.039726, 4162.534668], [91.054947, 3224.407471], [92.550079, 14747.541016], [93.070312, 8462.089844], [95.086021, 17447.378906], [105.070129, 14546.541992], [107.085838, 20494.607422], [109.101189, 9728.93457], [112.039307, 3315.890625], [112.07576, 10396.893555], [112.364403, 2954.752197], [114.055153, 3366.113525], [114.09153, 22954.261719], [115.042763, 3865.67627], [115.050468, 58584.070312], [119.085388, 9696.375977], [121.101257, 14950.213867], [123.116547, 4138.686035], [126.640137, 2870.422119], [130.064911, 9281.828125], [131.085175, 11016.029297], [133.060684, 343235.4375], [133.068817, 4254.384277], [133.100952, 12580.505859], [135.107697, 3302.596191], [135.116501, 21161.716797], [143.085754, 3586.356445], [145.060806, 3347.222168], [145.101562, 14628.27832], [146.060242, 3066.771973], [147.116531, 20753.072266], [149.132507, 15689.985352], [157.101059, 7121.449219], [158.096191, 5322.731934], [159.116531, 14619.070312], [161.132034, 21675.628906], [163.147736, 6156.518066], [168.139023, 4010.824219], [171.116333, 5980.983398], [173.132065, 11268.581055], [175.11113, 3215.124023], [175.14801, 11254.511719], [177.126862, 5543.399414], [177.163712, 3232.935791], [183.118301, 3998.947021], [185.132523, 5868.114746], [187.147827, 13140.574219], [187.327133, 3253.917236], [189.163315, 11252.599609], [190.081985, 30954.644531], [191.142319, 3479.069824], [199.147568, 8702.262695], [201.163681, 12409.292969], [202.085709, 7953.950684], [203.179428, 6178.484375], [213.163712, 22996.634766], [215.178406, 15273.768555], [216.663223, 3438.759766], [227.178207, 14008.352539], [229.194778, 12702.145508], [241.194519, 11773.049805], [253.195129, 4073.810059], [255.210327, 3900.136475], [267.211243, 6100.60498], [284.538086, 3159.352051], [293.607422, 3504.974609], [297.258087, 5586.568359], [323.272583, 115300.5625], [331.249176, 3527.966309], [341.282959, 83199.757812], [370.309998, 41985.320312], [398.304535, 106255.703125], [398.345642, 2395.934326], [398.461182, 3024.433594], [415.376709, 4625.513672], [416.315155, 97902.609375], [455.325531, 10688.476562], [473.293884, 15340.612305], [512.347229, 7822.861328], [530.364441, 5890.388184], [548.324402, 15692.637695], [548.399475, 11716.567383]], "ms2_explained_intensity": 0.9453}, {"metadata": {"COMPOUND_NAME": "Asparagine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "548.369000", "EXACTMASS": "547.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49N3O6/c1-17(4-9-26(35)32-16-27(36)37)21-7-8-22-20-6-5-18-14-19(33-24(28(38)39)15-25(31)34)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,33H,4-16H2,1-3H3,(H2,31,34)(H,32,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357764", "EXTRACTSCAN": "676", "SCANS": "336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "336", "FORMULA": "C30H49N3O6", "INCHIAUX": "DQYUJXJXNBDIKF-FVBFBSIOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000t-2911020000-a53a585414fca2cae290"}, "peaks": [[55.054932, 22944.519531], [60.926708, 17610.966797], [60.9296, 55046.332031], [60.933411, 9459.360352], [61.167068, 10794.078125], [67.054581, 34867.867188], [68.393257, 9348.291016], [69.070381, 12744.769531], [70.065453, 48266.925781], [74.024353, 65885.007812], [74.423492, 10018.225586], [76.039993, 201011.796875], [79.054527, 27751.726562], [81.070473, 116594.65625], [83.085739, 36211.652344], [84.875671, 10657.191406], [85.064972, 15025.702148], [87.055817, 240046.5625], [88.039871, 72804.117188], [91.054314, 32565.900391], [92.550949, 82044.398438], [93.070374, 116579.195312], [95.08596, 160885.0], [97.064774, 13420.790039], [97.101303, 16019.708984], [102.054733, 19906.220703], [105.070183, 75739.109375], [107.085808, 145369.90625], [109.101532, 114328.492188], [111.080406, 16625.097656], [112.075447, 17897.203125], [114.054398, 12345.6875], [115.086678, 12373.007812], [115.209152, 12408.285156], [116.034241, 111398.789062], [116.070847, 75717.742188], [119.085587, 82599.96875], [119.199806, 14690.307617], [121.101311, 140884.390625], [123.080276, 23385.835938], [123.116081, 39256.84375], [123.87986, 11728.226562], [125.095993, 11867.511719], [130.667892, 11087.973633], [131.085114, 38588.394531], [133.060699, 1172562.0], [133.100922, 128802.671875], [134.044891, 115916.617188], [135.116806, 212424.015625], [137.095978, 14577.591797], [139.806686, 13142.893555], [143.084869, 20168.541016], [145.101212, 100394.695312], [147.10759, 10618.827148], [147.116669, 132813.09375], [149.095367, 23549.990234], [149.132263, 160921.75], [151.111221, 36305.523438], [157.100266, 39182.71875], [158.080826, 88034.085938], [159.116699, 155671.375], [161.132141, 94305.984375], [163.111633, 59872.117188], [163.147644, 95644.539062], [165.126785, 20161.484375], [171.115631, 31708.839844], [172.096054, 24259.576172], [173.132217, 65428.09375], [175.148132, 88451.945312], [177.127029, 135550.65625], [177.162857, 51699.226562], [179.14296, 17712.228516], [185.13147, 48959.667969], [187.147964, 75907.148438], [189.127548, 18360.865234], [189.163727, 68101.882812], [191.141983, 56158.160156], [199.148148, 21276.953125], [201.163681, 58797.4375], [203.178192, 49366.890625], [205.15715, 24931.636719], [213.164185, 76658.898438], [215.178497, 50656.226562], [217.157074, 15938.102539], [217.193726, 42115.585938], [219.17421, 21351.244141], [226.143372, 20470.75], [227.179993, 56150.78125], [229.193451, 32241.341797], [231.172394, 27573.929688], [231.209641, 16635.751953], [240.15831, 22506.388672], [241.193436, 51858.214844], [243.21048, 28038.767578], [252.157318, 41318.984375], [259.203369, 19090.769531], [267.209259, 12595.298828], [280.188538, 24590.414062], [320.220581, 15461.640625], [323.273376, 268811.96875], [339.752869, 11823.305664], [341.28363, 208241.140625], [416.314697, 244600.59375], [489.328369, 39535.84375], [530.388794, 14964.313477], [548.365662, 909163.25], [549.356262, 188247.90625]], "ms2_explained_intensity": 0.8306}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.351000", "EXACTMASS": "548.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O7/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32-24(28(38)39)15-26(34)35)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357765", "EXTRACTSCAN": "677", "SCANS": "337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "337", "FORMULA": "C30H48N2O7", "INCHIAUX": "RALURFYWGPOMLB-FVBFBSIOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-2922110000-9f3f7ca86b1162ee20cf"}, "peaks": [[55.054901, 38313.933594], [61.036308, 21549.357422], [61.039001, 57514.820312], [63.754551, 16265.001953], [67.054672, 70870.671875], [69.070473, 42768.636719], [74.024353, 139842.125], [76.03997, 443269.75], [76.256798, 17070.642578], [79.054657, 53699.617188], [81.066132, 19171.630859], [81.070503, 227686.4375], [83.085747, 52085.144531], [85.06501, 46170.328125], [87.05545, 79827.265625], [88.039841, 281341.875], [91.054459, 38204.804688], [92.55159, 115344.242188], [93.070374, 200833.578125], [95.080544, 26337.271484], [95.085938, 333516.46875], [97.065018, 27439.617188], [97.10157, 22090.546875], [105.07016, 168261.65625], [107.079292, 20668.208984], [107.085854, 335945.71875], [109.064972, 27160.755859], [109.101372, 214527.25], [111.080498, 29354.46875], [112.076263, 21906.75], [116.0345, 251117.0625], [116.070343, 27162.517578], [119.085693, 163501.328125], [121.101196, 307929.78125], [122.104492, 23183.873047], [123.080109, 37028.980469], [123.116829, 98094.710938], [125.095642, 22507.552734], [131.085495, 102024.359375], [133.050903, 18568.154297], [133.060699, 323727.625], [133.101074, 268687.15625], [134.034393, 34490.019531], [134.044693, 880545.0], [134.06395, 45655.890625], [135.116699, 477051.5625], [136.118637, 25991.322266], [137.09549, 34143.894531], [137.131561, 18947.091797], [143.085724, 39967.871094], [145.100937, 186040.546875], [147.116684, 239724.859375], [149.095642, 34419.730469], [149.121216, 30807.390625], [149.132263, 362288.375], [150.135544, 22936.554688], [151.111694, 111540.484375], [157.100677, 69776.046875], [158.080765, 174728.796875], [159.116562, 285509.9375], [161.132263, 243539.6875], [163.112, 124849.1875], [163.147842, 254402.609375], [165.126846, 58747.402344], [171.116592, 88877.1875], [172.096237, 73358.703125], [173.132645, 114506.171875], [175.109772, 24664.71875], [175.147903, 115022.265625], [177.127121, 373671.96875], [177.162994, 105150.414062], [179.142197, 58130.464844], [185.131668, 59008.347656], [186.112198, 26927.984375], [187.147812, 165298.734375], [189.125427, 22061.558594], [189.163681, 150310.203125], [190.168137, 19857.291016], [191.142639, 135522.4375], [193.157715, 33768.0], [199.147247, 84753.460938], [201.163605, 106672.117188], [203.179245, 135045.203125], [205.157776, 48054.757812], [212.127548, 31163.367188], [213.16362, 182517.46875], [215.17952, 95765.640625], [217.158463, 39827.539062], [217.194229, 89862.734375], [219.173752, 40816.503906], [226.143112, 61572.359375], [227.17923, 177769.328125], [229.194122, 71321.265625], [231.173294, 74667.757812], [231.2108, 29985.359375], [233.189743, 23764.744141], [238.142654, 65719.34375], [239.177887, 25871.382812], [240.158203, 81342.367188], [241.194351, 108707.867188], [243.209274, 43950.019531], [245.189392, 63219.871094], [245.225479, 22632.111328], [252.15921, 87010.84375], [254.173859, 36820.46875], [259.204895, 50291.792969], [266.175079, 86924.3125], [267.209961, 35719.863281], [268.190216, 25551.845703], [280.189758, 56190.125], [281.226562, 28009.28125], [294.205292, 43329.78125], [301.06311, 24332.544922], [306.204803, 41279.640625], [320.220917, 42009.992188], [321.252869, 22862.189453], [323.235382, 42229.621094], [323.272491, 702279.9375], [324.276093, 68035.8125], [334.235016, 41803.355469], [341.283173, 720028.375], [342.286499, 57878.621094], [416.315277, 840131.5625], [417.315857, 44568.714844], [507.698761, 20941.916016], [525.359802, 22723.396484], [549.35321, 1412809.375], [550.353455, 74966.257812]], "ms2_explained_intensity": 0.8749}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.352000", "EXACTMASS": "548.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O7/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32-24(28(38)39)15-26(34)35)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357766", "EXTRACTSCAN": "678", "SCANS": "338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "338", "FORMULA": "C30H48N2O7", "INCHIAUX": "RALURFYWGPOMLB-FVBFBSIOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-02a9-2911510000-843a537db8b120c2cd95"}, "peaks": [[55.97868, 2083.334961], [56.560379, 2371.92334], [57.070831, 2235.379639], [72.044777, 2661.428711], [72.081306, 11572.166992], [74.096786, 5197.474609], [76.040062, 21441.744141], [77.193291, 2796.525635], [81.070396, 6827.969727], [85.065086, 2742.258057], [91.054398, 3004.780762], [91.333168, 2432.747314], [92.553596, 10876.786133], [93.070168, 6701.092285], [95.085892, 12098.995117], [100.823402, 2359.500977], [105.069923, 7011.702637], [107.085747, 12494.981445], [109.101357, 8354.37207], [116.071037, 18834.162109], [118.086433, 20882.900391], [119.085869, 8558.073242], [121.101013, 12758.005859], [123.116966, 4349.94873], [128.107224, 4968.153809], [130.065155, 18009.308594], [131.068207, 4135.746582], [131.085327, 8695.098633], [133.100967, 10416.051758], [135.116394, 8305.004883], [137.05925, 6234.789551], [143.085281, 4232.995117], [145.100693, 10029.602539], [146.059982, 28310.447266], [147.116928, 10075.039062], [149.132431, 6801.869141], [157.100876, 9062.49707], [158.080811, 6156.342285], [158.095703, 4587.85791], [159.116592, 12734.663086], [161.132141, 7924.190918], [163.148407, 4727.956543], [169.100647, 4481.178223], [171.116501, 7682.478027], [173.132324, 6893.303711], [175.148193, 3694.397461], [177.127457, 7090.34668], [183.116043, 6558.92627], [185.132172, 3665.177734], [187.148315, 4092.929688], [189.317642, 2908.446777], [199.147522, 4549.463379], [202.085983, 9476.240234], [203.180069, 3940.230957], [209.132172, 5773.329102], [211.147583, 4387.812988], [213.163132, 7529.666504], [215.177765, 3957.276611], [227.144287, 5120.054688], [227.179001, 4485.51123], [229.194321, 4201.437012], [255.136719, 3684.252441], [270.108185, 3358.811035], [308.974731, 3147.835693], [347.236206, 5199.603516], [365.24588, 11242.957031], [372.325806, 3133.631836], [375.230042, 7892.613281], [384.326477, 4119.221191], [393.241669, 8458.310547], [410.304565, 3392.847656], [411.199066, 4682.114746], [411.251923, 53385.03125], [414.374023, 4098.596191], [440.278534, 4735.956543], [441.35199, 4651.301758], [442.333923, 4689.07959], [457.294037, 32138.617188], [468.273895, 9049.875977], [485.336426, 5288.240234], [486.281982, 46550.9375], [488.334625, 18937.386719], [489.360535, 3888.107666], [514.315186, 5068.525391], [531.383545, 19687.0625], [532.326538, 5766.649414], [549.365479, 9412.009766], [550.356262, 6596.335938], [574.690735, 3171.25293]], "ms2_explained_intensity": 0.8882}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.356000", "EXACTMASS": "548.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O7/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32-24(28(38)39)15-26(34)35)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357767", "EXTRACTSCAN": "679", "SCANS": "339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "339", "FORMULA": "C30H48N2O7", "INCHIAUX": "RALURFYWGPOMLB-FVBFBSIOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-2921120000-a993072e1d82c352222a"}, "peaks": [[50.807442, 5730.592773], [51.728512, 4064.047852], [52.140221, 4032.109131], [61.03603, 9708.681641], [61.039051, 23674.28125], [67.054832, 14116.859375], [68.602386, 4128.58252], [69.070557, 6984.962402], [70.932159, 4773.016602], [74.024017, 21013.75], [76.040047, 96479.0], [78.372414, 4579.883789], [79.054733, 15357.237305], [81.07045, 63265.980469], [83.085968, 16224.126953], [85.065117, 10997.765625], [88.039902, 28889.400391], [91.054413, 12136.645508], [92.553436, 24411.273438], [93.07045, 62294.339844], [95.086067, 77808.492188], [97.064873, 10696.384766], [105.070137, 39860.460938], [107.085892, 84811.203125], [109.101486, 60683.949219], [112.075813, 11215.354492], [116.034332, 24738.681641], [119.085732, 47700.753906], [120.06588, 5998.936035], [121.101257, 83671.28125], [122.059776, 6512.317871], [123.079437, 8025.855469], [123.116837, 22183.423828], [124.220703, 4776.628418], [125.034554, 10293.650391], [125.09639, 10183.743164], [130.065094, 10840.0], [131.08548, 36766.910156], [133.10112, 69252.5625], [134.034286, 6716.872559], [134.044754, 139087.5625], [134.081223, 14030.020508], [135.116699, 104202.921875], [137.13269, 11592.154297], [143.085663, 19187.734375], [145.101013, 52063.03125], [147.116562, 70525.4375], [149.096436, 14636.149414], [149.132339, 87975.664062], [151.111694, 23713.267578], [153.806839, 5479.128418], [155.084259, 5455.504395], [157.100555, 13511.444336], [158.081268, 43125.234375], [159.116852, 83830.578125], [161.132187, 64143.75], [163.112366, 29194.900391], [163.147964, 56048.015625], [165.127731, 10020.044922], [171.11644, 24704.523438], [172.075195, 7661.519043], [172.096756, 12134.441406], [173.132355, 45046.867188], [175.148102, 43021.570312], [177.065414, 27931.607422], [177.127289, 72967.226562], [177.163467, 24084.650391], [179.143372, 9767.323242], [180.065125, 7144.893066], [185.132141, 17591.513672], [186.112564, 5772.95752], [187.148102, 37976.296875], [189.163437, 37003.636719], [191.142471, 22260.335938], [199.147766, 21835.875], [201.164078, 27896.867188], [202.085907, 10961.321289], [203.143173, 8321.255859], [203.178635, 28397.166016], [205.158371, 13948.87793], [212.128342, 9141.958008], [213.163345, 47709.066406], [215.178696, 26298.041016], [217.158844, 9957.561523], [217.194962, 20500.775391], [219.17366, 6386.901367], [223.070969, 31192.84375], [226.144165, 14798.796875], [227.17897, 33737.625], [229.195251, 8420.231445], [231.174149, 16742.673828], [231.212219, 7566.281738], [238.143188, 12350.938477], [240.159225, 17523.830078], [241.195099, 33947.976562], [243.211395, 9721.619141], [245.190201, 12549.05957], [252.158905, 22579.652344], [254.174927, 11979.592773], [259.20575, 14603.833008], [266.174377, 10539.850586], [267.210388, 12617.644531], [269.218903, 5996.807617], [285.221588, 10036.484375], [299.274872, 8757.529297], [306.20575, 7606.227539], [320.221619, 8743.652344], [323.273132, 128014.25], [341.283356, 118364.429688], [360.252533, 6264.008301], [388.244904, 6226.022461], [393.251801, 6594.561035], [398.30304, 7673.293457], [400.241791, 7366.313965], [411.263641, 19510.160156], [416.315033, 160566.984375], [416.368347, 11565.231445], [417.32016, 6865.956055], [439.256592, 32290.800781], [457.268372, 102198.828125], [474.319031, 11520.272461], [486.294983, 24115.351562], [499.078186, 6080.928223], [514.289001, 16081.845703], [529.026978, 5968.717773], [532.301636, 53365.476562], [549.352112, 496990.375], [550.3479, 7743.435547]], "ms2_explained_intensity": 0.8399}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.354000", "EXACTMASS": "548.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O7/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32-24(28(38)39)15-26(34)35)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357768", "EXTRACTSCAN": "680", "SCANS": "340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "340", "FORMULA": "C30H48N2O7", "INCHIAUX": "RALURFYWGPOMLB-FVBFBSIOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-006t-3911030000-6a3e7201252a7a1fb607"}, "peaks": [[51.15004, 2497.793701], [52.522812, 2716.095215], [55.055038, 3667.14917], [56.050282, 8512.957031], [60.045471, 2858.023682], [60.359051, 2472.770508], [61.03632, 3765.287842], [61.039131, 10078.348633], [61.04525, 23761.9375], [61.667801, 3705.769531], [67.054863, 7646.740723], [68.094772, 3250.143066], [70.062187, 5300.73291], [70.065857, 116104.671875], [71.068947, 15379.175781], [74.060707, 37323.507812], [76.039963, 44388.039062], [78.077744, 2866.128418], [79.05468, 6044.71582], [81.070457, 25874.671875], [81.074562, 5398.667969], [82.073822, 4285.137695], [83.085991, 9647.573242], [85.065208, 4256.277344], [91.054527, 9688.216797], [92.552521, 23185.388672], [93.070229, 21868.574219], [94.073708, 3873.922852], [95.086067, 40541.167969], [96.089409, 5277.930176], [97.065308, 4065.510986], [102.055168, 41756.902344], [105.069969, 21196.908203], [107.085747, 40254.410156], [108.089256, 5917.083496], [109.064819, 4051.3479], [109.101387, 25126.916016], [110.104347, 5628.083984], [112.076103, 4081.488037], [115.086739, 54162.375], [116.07077, 152187.203125], [116.089752, 11275.253906], [117.074478, 24213.429688], [119.085701, 23294.626953], [120.06559, 119261.320312], [120.089073, 4742.844238], [121.064873, 4586.005371], [121.101173, 29807.386719], [122.104523, 6361.103027], [123.08033, 9288.136719], [123.116837, 12717.734375], [125.095978, 7624.322754], [131.085327, 16567.228516], [132.088364, 4281.507324], [133.101181, 25017.357422], [135.080002, 11224.584961], [135.116791, 34870.917969], [136.120239, 7796.648438], [136.552612, 3671.551025], [137.095978, 4150.577148], [143.085403, 10970.037109], [145.101318, 30096.443359], [146.10463, 5573.09082], [147.116669, 34035.941406], [148.119598, 7263.476562], [149.095917, 6186.037598], [149.132385, 29529.804688], [150.135513, 10059.205078], [151.111679, 8533.495117], [157.100769, 14236.226562], [158.08139, 16173.826172], [158.092392, 4265.838379], [159.116577, 39052.800781], [160.1194, 6969.680664], [161.13208, 26162.220703], [162.134933, 4756.910645], [162.639496, 3549.234375], [163.111252, 12638.642578], [163.147858, 18314.294922], [164.115417, 4019.727295], [164.151703, 6138.645508], [165.12738, 4510.549805], [169.1008, 6804.039551], [171.116394, 12165.755859], [173.131973, 8348.070312], [175.111786, 9525.601562], [175.148026, 10507.020508], [177.12735, 21539.923828], [177.163269, 3979.954102], [178.13031, 13370.450195], [183.116516, 5869.824707], [185.132553, 15756.422852], [187.112579, 5884.283203], [187.147141, 17623.888672], [189.163345, 10200.240234], [190.166275, 4531.656738], [191.142288, 6635.072754], [197.132095, 7120.73291], [199.147644, 15487.902344], [201.126846, 4115.081543], [201.163254, 12269.719727], [202.165939, 5014.968262], [203.144333, 3742.484863], [203.178635, 6736.277832], [205.119858, 3830.828369], [209.132233, 13113.250977], [211.147675, 4361.689453], [213.163788, 16373.935547], [214.16568, 8141.875977], [215.143814, 3626.403076], [215.178955, 20358.695312], [217.157578, 6637.487793], [218.198837, 3849.732178], [225.164291, 3973.74292], [227.143021, 20298.824219], [227.178818, 8658.543945], [228.181091, 5211.631348], [231.174072, 4848.071289], [241.157272, 6902.657715], [241.193115, 4418.844238], [245.153336, 12576.505859], [252.15773, 4662.313477], [255.173553, 4220.659668], [282.780212, 3915.453613], [299.237152, 3937.476318], [309.222382, 5580.465332], [309.256226, 26180.453125], [319.241272, 14828.217773], [323.271637, 6646.782715], [324.27594, 17703.835938], [324.449463, 3726.290039], [327.265045, 5115.88623], [337.251495, 41163.308594], [342.287628, 21254.296875], [355.26297, 47808.226562], [412.283295, 13326.392578], [416.315613, 8373.587891], [417.318939, 20710.113281], [430.29361, 18974.8125], [434.34433, 3955.911133], [474.32196, 19392.683594], [531.327393, 3798.79834], [531.403381, 31400.634766], [532.382385, 37184.230469], [549.40741, 426672.4375]], "ms2_explained_intensity": 0.6835}, {"metadata": {"COMPOUND_NAME": "Glutamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "562.385000", "EXACTMASS": "561.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H51N3O6/c1-18(4-11-27(36)33-17-28(37)38)22-7-8-23-21-6-5-19-16-20(34-25(29(39)40)9-10-26(32)35)12-14-30(19,2)24(21)13-15-31(22,23)3/h18-25,34H,4-17H2,1-3H3,(H2,32,35)(H,33,36)(H,37,38)(H,39,40)/t18-,19-,20?,21+,22-,23+,24+,25?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357769", "EXTRACTSCAN": "681", "SCANS": "341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "341", "FORMULA": "C31H51N3O6", "INCHIAUX": "WLVPQJQSXGHJGT-XZDNVUIVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03e9-2900030000-36b5bbafa05970a568be"}, "peaks": [[50.489059, 7082.235352], [55.034431, 8470.139648], [62.48698, 61134.035156], [67.054787, 23954.925781], [67.656418, 8788.149414], [69.070267, 8617.800781], [76.039963, 76060.671875], [79.05468, 22584.169922], [81.07048, 74290.75], [83.086014, 24808.470703], [84.044983, 233706.84375], [84.081146, 29040.949219], [91.05423, 15773.762695], [92.548973, 31801.699219], [92.555206, 19784.681641], [93.070343, 50767.5625], [95.085991, 96592.9375], [95.269577, 7604.691895], [101.070938, 40162.59375], [102.055054, 25716.464844], [105.070053, 45988.722656], [107.085823, 97180.210938], [109.10144, 61193.730469], [111.079514, 12256.138672], [119.086021, 49120.175781], [121.101341, 71202.257812], [123.080063, 9465.266602], [123.116432, 21300.791016], [124.233742, 8017.541016], [130.049805, 822592.0], [130.057907, 7464.708496], [130.063965, 14368.683594], [130.086029, 38238.164062], [130.188858, 9635.320312], [131.085205, 31089.753906], [133.100998, 51755.5], [135.07991, 11998.482422], [135.116592, 95652.570312], [137.095078, 10466.728516], [143.0858, 10253.115234], [145.100616, 35181.167969], [147.076233, 473175.46875], [147.116486, 66782.289062], [148.059723, 29140.080078], [149.132462, 89102.03125], [151.111404, 23902.769531], [151.955292, 9018.013672], [157.100616, 23208.072266], [158.081314, 41630.339844], [159.116776, 69450.085938], [161.13176, 47971.976562], [163.111069, 22199.777344], [163.147522, 42055.390625], [165.128204, 11607.849609], [171.116241, 23459.234375], [172.09613, 11842.977539], [173.131943, 31097.566406], [175.147461, 25550.982422], [177.127121, 73861.296875], [177.163086, 33118.851562], [185.131973, 13366.577148], [187.147522, 24521.490234], [189.163635, 40126.609375], [191.142181, 28414.789062], [192.568771, 9739.444336], [199.147644, 25019.0], [201.163513, 26366.320312], [203.178894, 28776.880859], [213.162704, 43516.089844], [215.179901, 22648.269531], [217.194336, 13909.163086], [227.17865, 32195.335938], [231.172638, 14712.854492], [241.193771, 25461.181641], [245.190735, 11565.101562], [252.159088, 15484.920898], [254.173248, 13640.128906], [287.911804, 8638.883789], [323.273071, 88119.867188], [341.283905, 80118.757812], [416.315552, 48951.078125], [418.682465, 9563.758789], [467.044403, 9835.064453], [511.824432, 9551.969727], [562.382996, 1089388.375], [563.372559, 34631.066406]], "ms2_explained_intensity": 0.747}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.348000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357770", "EXTRACTSCAN": "682", "SCANS": "342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "342", "FORMULA": "C28H46N2O5", "INCHIAUX": "ZRMJBQAVFXBGBY-YWPKDWLHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0006-3922500000-c7abf111fcd734c40992"}, "peaks": [[51.530701, 55859.582031], [54.591572, 139726.5], [54.593979, 396161.40625], [66.009804, 66562.882812], [67.054741, 141606.390625], [69.508957, 78333.492188], [74.757172, 69336.414062], [76.036201, 127003.648438], [76.03997, 1404488.0], [79.054832, 130371.015625], [81.070518, 532436.0625], [83.085999, 188568.0], [91.054337, 87240.59375], [92.549553, 507343.71875], [93.070137, 485923.71875], [95.086067, 655921.6875], [101.175529, 75797.640625], [105.07019, 255877.6875], [107.085876, 733026.4375], [109.101486, 659688.125], [116.02887, 89113.617188], [119.085381, 347708.84375], [121.101303, 880317.625], [123.116592, 138694.015625], [131.085312, 267534.625], [133.101181, 631571.9375], [135.116806, 1014670.375], [145.101044, 497442.375], [147.116714, 639824.625], [149.095642, 158066.96875], [149.132217, 875615.75], [151.111313, 199843.703125], [152.10788, 77028.367188], [154.802612, 73802.664062], [157.100845, 239394.859375], [158.080734, 478965.1875], [159.116776, 767622.0625], [161.131943, 602990.125], [163.111252, 285858.65625], [163.147751, 543443.5625], [165.126404, 93999.976562], [171.116333, 138623.125], [172.096207, 98844.070312], [173.131668, 428736.125], [175.148438, 430508.78125], [177.127258, 780028.8125], [177.162949, 258521.140625], [177.381454, 84377.945312], [179.141907, 82035.257812], [185.130554, 138943.375], [187.148376, 436379.0], [189.163864, 451666.40625], [191.14325, 270307.71875], [199.148056, 263489.6875], [201.163467, 339307.5], [203.179443, 259272.1875], [205.158173, 165575.671875], [213.163284, 663617.9375], [215.179276, 270076.40625], [217.19545, 230238.078125], [219.173401, 105243.34375], [227.179932, 325917.40625], [229.195007, 111348.0], [231.173889, 148494.34375], [238.143539, 157612.296875], [241.194077, 371156.84375], [243.211945, 142875.265625], [245.189346, 140376.859375], [252.158661, 175262.578125], [285.927917, 108131.210938], [306.207916, 88050.054688], [323.272736, 2011140.625], [341.283569, 1406524.0], [372.325592, 100209.375], [416.315002, 1809192.625], [491.34668, 7258050.0]], "ms2_explained_intensity": 0.744}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.348000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357771", "EXTRACTSCAN": "683", "SCANS": "343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "343", "FORMULA": "C28H46N2O5", "INCHIAUX": "ZRMJBQAVFXBGBY-YWPKDWLHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-00r6-2924300000-4d36955c3ff2d00bc49e"}, "peaks": [[51.142311, 2558.625977], [54.59417, 2858.635742], [54.59893, 9996.675781], [54.860111, 2348.491699], [55.054981, 8466.046875], [67.055031, 19985.859375], [69.070663, 9283.398438], [74.096863, 7430.861816], [76.039978, 101538.3125], [79.054733, 15242.584961], [80.424591, 3873.639893], [81.07045, 63885.339844], [82.073792, 7148.574219], [83.086052, 8437.391602], [85.065369, 62592.585938], [86.096962, 67777.15625], [87.055801, 5711.132324], [87.100121, 16438.789062], [88.039742, 4021.4646], [91.054649, 21438.439453], [92.547882, 6920.504883], [92.554237, 10437.666992], [93.070343, 52001.613281], [94.073677, 4453.405762], [95.080437, 4825.21582], [95.085953, 73137.132812], [96.089233, 8949.250977], [97.101257, 4498.92334], [100.075958, 3899.392822], [104.348541, 3498.428223], [105.070351, 42375.261719], [107.085762, 77129.9375], [108.089043, 6539.768555], [109.101479, 68553.140625], [110.104736, 9083.801758], [111.080383, 6474.211914], [112.039146, 4787.415527], [112.076263, 15653.311523], [114.054993, 6904.056641], [114.091583, 62445.457031], [115.050461, 9663.071289], [117.070107, 7938.405762], [119.085663, 49596.871094], [121.10125, 82523.554688], [122.105026, 7104.47998], [123.080223, 7510.799805], [123.116768, 22291.330078], [125.096497, 4808.822266], [128.106613, 5357.512695], [131.085403, 26089.078125], [132.10173, 70416.21875], [132.111572, 4038.963623], [133.060699, 220293.640625], [133.100647, 62440.691406], [134.104782, 5972.733887], [135.080215, 4194.652344], [135.106308, 3406.872559], [135.11676, 129286.015625], [136.120056, 15473.023438], [137.095688, 4670.758789], [137.132202, 7749.1875], [143.085144, 9436.611328], [143.932236, 3472.860107], [145.100952, 48333.382812], [147.116608, 96854.984375], [147.128372, 4214.315918], [148.119995, 5352.220703], [149.09613, 5010.574707], [149.132416, 64722.519531], [150.135895, 14933.236328], [151.111298, 10908.780273], [157.101654, 18559.150391], [159.116638, 70187.882812], [161.132309, 99298.429688], [162.136154, 4087.381348], [163.111679, 4302.076172], [163.147858, 40952.851562], [164.151428, 11055.197266], [165.127274, 5734.603027], [171.116043, 20409.603516], [173.132523, 37854.636719], [175.147873, 36457.363281], [177.127045, 19257.173828], [177.163773, 12282.30957], [179.14389, 5286.114746], [181.122223, 7060.799805], [182.153992, 4302.128906], [183.116516, 4659.191895], [185.132141, 18069.751953], [187.147934, 37102.925781], [188.151764, 3992.185547], [189.16362, 40513.777344], [190.16655, 5773.70459], [191.142792, 12195.208984], [191.179855, 5056.194824], [195.137711, 11863.432617], [196.14061, 10042.429688], [197.132935, 4276.804688], [199.148041, 28075.632812], [201.163345, 41832.585938], [203.179199, 25709.539062], [205.15831, 8819.259766], [210.856873, 3204.41333], [211.147446, 4691.69043], [213.163452, 71859.953125], [215.179031, 45551.25], [217.159027, 6938.686035], [217.194244, 9308.161133], [219.174286, 5506.723633], [220.169998, 4100.729492], [227.179031, 35840.21875], [229.194763, 26805.244141], [231.174789, 15396.493164], [234.185333, 4104.100586], [236.173203, 3409.628174], [239.17926, 6486.644531], [241.194794, 26872.884766], [241.567886, 3668.79248], [243.20961, 7244.25], [245.189865, 11771.373047], [247.203537, 4372.883301], [249.18399, 4842.15625], [250.184296, 4217.110352], [253.194275, 7340.995117], [255.209869, 9094.185547], [257.226562, 3953.960693], [259.205475, 5445.586426], [263.200317, 4438.61377], [264.202942, 4168.498535], [267.210144, 10375.736328], [273.221527, 4047.210449], [274.214081, 4580.888672], [281.225006, 4076.17041], [297.256104, 7924.741699], [302.569275, 3715.893799], [321.257385, 5574.674805], [323.272888, 213472.890625], [324.276276, 3845.73999], [326.743469, 3778.780762], [330.455505, 3648.827637], [339.267212, 13747.923828], [341.283386, 319280.1875], [359.294312, 45287.765625], [360.296265, 27570.724609], [370.263672, 7262.714844], [370.309814, 113673.476562], [388.321075, 19629.472656], [398.305267, 92787.671875], [414.296417, 4048.840576], [416.315521, 400429.34375], [416.374634, 19410.705078], [432.310791, 6190.467773], [445.343292, 5386.668945], [455.327118, 6057.625488], [473.34079, 17690.822266], [491.396027, 178479.0]], "ms2_explained_intensity": 0.9017}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.348000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357772", "EXTRACTSCAN": "684", "SCANS": "344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "344", "FORMULA": "C28H46N2O5", "INCHIAUX": "ZRMJBQAVFXBGBY-YWPKDWLHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-00r6-3932400000-86713a1ae017103b0a9f"}, "peaks": [[54.593781, 255277.875], [55.009911, 72824.59375], [55.055031, 85293.03125], [67.054657, 167980.0], [70.065422, 187969.703125], [76.039963, 1788753.25], [79.054359, 150095.65625], [81.070473, 644188.6875], [83.085609, 158307.453125], [85.065002, 130714.757812], [91.05455, 108997.65625], [92.5476, 155766.390625], [92.553886, 531453.5], [93.070137, 414967.84375], [95.08593, 964879.5], [105.069641, 360548.25], [107.0858, 672700.4375], [109.101311, 671171.0], [111.080276, 125295.3125], [116.070221, 216874.34375], [119.085007, 308950.625], [121.093361, 89618.5625], [121.101173, 1005909.625], [123.080223, 105913.015625], [123.116951, 176175.9375], [131.085403, 157995.453125], [133.101349, 659157.0], [135.107651, 92464.992188], [135.116745, 1177825.375], [143.084366, 103349.460938], [145.100525, 358510.96875], [147.116394, 577349.625], [149.095093, 91395.023438], [149.132263, 976045.8125], [151.110672, 336722.09375], [157.100098, 127031.039062], [158.081223, 507656.03125], [159.116577, 596280.1875], [161.132217, 486650.6875], [163.110992, 174552.8125], [163.148163, 744481.0625], [165.12648, 100468.835938], [171.115921, 177210.578125], [172.096191, 139049.1875], [173.131439, 345746.40625], [175.146835, 354404.6875], [177.126938, 840189.25], [177.16246, 217303.96875], [185.130936, 136964.421875], [187.148438, 466116.90625], [187.16188, 92129.359375], [189.162338, 364726.34375], [191.14183, 275064.875], [199.147293, 198126.671875], [201.162582, 337602.1875], [203.177902, 359212.3125], [205.157974, 195930.15625], [213.164261, 493070.84375], [215.177887, 304520.53125], [217.193176, 291656.34375], [219.174026, 85701.484375], [226.143082, 137619.984375], [227.177994, 352268.34375], [229.194931, 107365.46875], [231.172974, 199939.890625], [231.208664, 129194.40625], [238.141739, 122360.898438], [240.157242, 288515.625], [241.193481, 388133.375], [252.157562, 266458.9375], [253.193985, 108159.960938], [254.173172, 208951.265625], [266.173553, 246459.296875], [278.173706, 107504.320312], [280.188171, 165415.53125], [299.272003, 120109.914062], [308.216797, 109337.335938], [323.272888, 2361973.0], [341.283417, 2251131.5], [416.315094, 3341488.75], [473.370758, 133539.484375], [474.352783, 189860.390625], [480.46167, 114272.914062], [491.343048, 4147757.75]], "ms2_explained_intensity": 0.8407}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.348000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357773", "EXTRACTSCAN": "685", "SCANS": "345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "345", "FORMULA": "C28H46N2O5", "INCHIAUX": "ZRMJBQAVFXBGBY-YWPKDWLHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-00ym-2938200000-1e6993e4520700c2a966"}, "peaks": [[52.592548, 13455.914062], [53.18821, 15616.616211], [53.981331, 13136.171875], [55.054691, 15730.926758], [63.341789, 17117.046875], [66.824242, 15045.955078], [67.055008, 85125.4375], [69.070236, 38365.421875], [76.039932, 704024.3125], [79.054298, 66546.226562], [79.058357, 15913.24707], [79.40358, 15997.571289], [81.07045, 279509.6875], [83.085747, 74987.992188], [84.04451, 16873.152344], [85.065376, 360834.28125], [87.055321, 58636.28125], [88.039177, 26792.335938], [91.054367, 68793.085938], [91.205544, 15330.753906], [92.552773, 140752.21875], [93.070374, 221981.40625], [95.080612, 27540.970703], [95.085953, 360463.21875], [97.101593, 41085.535156], [105.070213, 269354.59375], [107.079247, 28586.316406], [107.085709, 407287.5625], [109.101387, 280970.40625], [111.080162, 37144.589844], [112.038948, 56675.160156], [112.075958, 216621.8125], [113.095993, 30849.835938], [114.055382, 92019.6875], [114.09153, 381184.65625], [115.050247, 97081.515625], [117.069862, 42888.695312], [119.085663, 245595.46875], [121.101173, 350254.90625], [123.080162, 27250.513672], [123.116837, 105170.929688], [125.096008, 18464.265625], [131.085266, 193883.59375], [133.060684, 1793704.25], [133.101059, 311310.21875], [135.116714, 484061.5], [137.095886, 33902.097656], [137.131882, 31050.152344], [143.085007, 72766.226562], [145.091125, 17848.648438], [145.101089, 291957.875], [147.105881, 31388.794922], [147.116699, 458759.8125], [149.132324, 335748.9375], [151.111298, 62157.105469], [156.136932, 19633.232422], [157.101212, 127102.640625], [159.116638, 433136.21875], [161.132278, 491679.21875], [163.111526, 37623.589844], [163.147797, 181597.15625], [165.12648, 47462.660156], [166.591522, 16345.064453], [171.116608, 124145.914062], [173.132034, 244879.03125], [175.135056, 24323.927734], [175.147903, 229732.640625], [177.127731, 111223.539062], [177.163727, 97143.265625], [179.142319, 21484.914062], [183.115768, 22361.552734], [185.131836, 156564.9375], [187.147751, 320091.34375], [189.163742, 160516.3125], [191.143463, 82899.164062], [191.179565, 20073.439453], [193.15799, 21114.951172], [197.131348, 20771.166016], [199.147888, 204507.65625], [201.163254, 313173.78125], [203.179352, 85868.796875], [205.158081, 57416.082031], [206.154602, 22041.416016], [208.167435, 23133.417969], [211.148712, 28500.705078], [213.144241, 39683.859375], [213.163452, 540972.4375], [215.179077, 389147.5625], [217.158508, 30936.210938], [217.194626, 77563.875], [219.173157, 47114.234375], [225.162018, 20302.265625], [227.179306, 324749.4375], [229.194946, 209411.078125], [231.17337, 58595.851562], [233.190659, 30081.222656], [239.178223, 52276.105469], [241.194595, 281765.84375], [243.210281, 72880.757812], [245.188797, 48769.769531], [253.194138, 85107.84375], [255.209839, 68855.484375], [257.225739, 30189.650391], [259.204254, 42967.570312], [267.210449, 122942.78125], [269.225098, 23112.839844], [274.215851, 18908.644531], [281.2276, 36161.515625], [285.222931, 21423.785156], [295.241821, 43838.910156], [297.257202, 140887.84375], [321.25412, 28936.664062], [323.272675, 2498647.5], [339.267944, 68060.210938], [341.283173, 2109333.25], [370.309845, 1006078.75], [370.347687, 14723.772461], [388.320221, 43136.628906], [398.304749, 3411549.0], [399.307068, 55125.503906], [414.371735, 23553.103516], [416.315338, 2533532.5], [416.364807, 62788.585938], [417.319641, 35529.117188], [455.326385, 33916.050781], [473.337433, 289065.59375], [491.346222, 32252.064453]], "ms2_explained_intensity": 0.9771}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "513.329000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357774", "EXTRACTSCAN": "686", "SCANS": "346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "346", "FORMULA": "C28H46N2O5", "INCHIAUX": "ZRMJBQAVFXBGBY-YWPKDWLHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-03di-1000090000-1036e6b7385682c0abb2"}, "peaks": [[52.46114, 2221.488281], [54.959, 2302.43457], [57.03336, 5346.396973], [57.03643, 44752.824219], [65.704224, 2740.709961], [75.80397, 2760.932373], [76.039757, 10645.352539], [92.553017, 15338.961914], [98.021393, 12319.151367], [105.070084, 3352.708008], [123.117737, 2844.130615], [124.754509, 2509.692139], [127.751663, 2555.160889], [135.11795, 3065.295654], [135.215836, 2827.681152], [155.042542, 7076.935547], [158.059448, 3507.323486], [177.125443, 2978.891357], [281.73111, 3137.702881], [450.275177, 6111.289551], [456.306976, 9223.680664], [472.300568, 7941.973633], [495.316925, 11609.897461], [513.328979, 839757.4375], [513.487854, 5762.324219]], "ms2_explained_intensity": 0.0849}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "513.329000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357775", "EXTRACTSCAN": "687", "SCANS": "347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "347", "FORMULA": "C28H46N2O5", "INCHIAUX": "ZRMJBQAVFXBGBY-YWPKDWLHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-03di-0000090000-3e12a95db72b428775ff"}, "peaks": [[57.033401, 6048.129395], [57.036449, 64519.839844], [57.538799, 3272.922607], [71.922493, 3133.150879], [84.267982, 3036.900879], [92.549667, 15352.353516], [98.021683, 22222.425781], [101.600563, 3203.747559], [102.94957, 2609.371582], [111.961212, 2804.330811], [117.921494, 2762.687988], [128.329559, 4115.912598], [155.04248, 15599.415039], [184.018265, 3312.944824], [218.884644, 3326.936035], [279.005798, 3661.877441], [326.477264, 3346.164062], [345.076874, 3174.400146], [380.292419, 5361.183594], [438.29541, 21922.183594], [456.307587, 11543.181641], [495.319946, 38420.582031], [513.124207, 4620.338379], [513.329163, 1219427.75], [513.485962, 9171.40332], [514.332886, 10690.541016]], "ms2_explained_intensity": 0.0883}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "508.376000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357776", "EXTRACTSCAN": "688", "SCANS": "348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "348", "FORMULA": "C28H46N2O5", "INCHIAUX": "ZRMJBQAVFXBGBY-YWPKDWLHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-00xv-2927300000-21cd3eb3a0c98f2df7ef"}, "peaks": [[51.35363, 3217.976807], [52.592461, 12027.486328], [55.054729, 5666.27832], [56.482121, 8683.767578], [67.054337, 14658.448242], [67.057579, 3186.658691], [69.070267, 7833.476074], [76.039948, 103213.789062], [79.054749, 19448.330078], [81.070473, 65069.464844], [83.085426, 18909.183594], [84.044243, 6574.384277], [85.065369, 71013.3125], [87.055061, 11886.806641], [88.03933, 4230.63623], [90.037697, 32633.931641], [91.054062, 17996.470703], [92.552139, 20692.347656], [93.070297, 47811.101562], [95.085922, 96951.546875], [97.064636, 4088.771729], [97.1008, 8864.999023], [100.021309, 8801.924805], [105.070412, 39796.648438], [107.085762, 94807.71875], [109.10144, 74145.148438], [111.079842, 8540.68457], [112.039062, 9511.823242], [112.075996, 30756.160156], [114.055038, 19241.613281], [114.091537, 71250.382812], [115.049683, 12396.077148], [117.069122, 11864.418945], [118.031464, 16062.192383], [119.085602, 55722.621094], [121.101196, 89853.601562], [123.08004, 8797.53418], [123.116814, 27938.996094], [125.095482, 7985.09082], [131.085358, 31990.220703], [132.046906, 11880.758789], [133.060699, 318992.34375], [133.091721, 3602.114258], [133.100891, 62005.191406], [135.079559, 5478.334961], [135.116684, 136081.125], [137.131454, 7769.557617], [143.08461, 13619.543945], [144.101486, 5979.43457], [145.100952, 57433.914062], [147.105728, 6053.227539], [147.116516, 81366.664062], [147.432175, 3873.014404], [149.095535, 8046.39209], [149.121277, 5772.033691], [149.132263, 89514.195312], [150.038727, 11753.783203], [150.058197, 62968.835938], [151.111008, 10400.994141], [157.101303, 25716.734375], [159.116577, 67865.5625], [161.121063, 4523.247559], [161.132278, 70333.570312], [163.110214, 11728.189453], [163.147873, 52850.785156], [165.127014, 8542.818359], [167.10495, 5963.399414], [171.116119, 21059.076172], [173.13208, 43983.347656], [175.14772, 50454.910156], [177.126877, 36518.050781], [177.163345, 27773.792969], [179.142303, 6408.570801], [181.121033, 7533.61377], [185.131851, 21246.681641], [187.148102, 61598.171875], [189.163406, 42749.421875], [191.141724, 11913.291992], [193.15773, 4058.1875], [195.137329, 12824.928711], [199.148178, 30169.494141], [201.163574, 53761.835938], [203.141937, 5795.617676], [203.179443, 24814.800781], [205.157959, 13316.224609], [209.152969, 6433.346191], [213.163376, 90372.898438], [215.178833, 53570.742188], [217.158691, 6154.773926], [217.195038, 19679.341797], [219.174545, 5539.140625], [225.162582, 6433.223633], [227.178864, 72429.6875], [229.194321, 42763.832031], [231.173492, 11410.550781], [231.209076, 4692.182129], [239.179749, 5988.165527], [241.194412, 53239.992188], [243.210129, 12748.873047], [245.190338, 10174.46582], [247.20726, 5490.040527], [249.182785, 8868.798828], [253.194672, 13761.819336], [255.209641, 15395.041992], [257.226776, 6341.104004], [259.205505, 6268.402344], [267.209686, 18754.677734], [281.230743, 5922.348633], [285.219788, 4569.101562], [297.256134, 15420.333984], [323.272705, 454393.96875], [324.276581, 10099.03125], [339.267487, 8467.143555], [341.283203, 412682.09375], [342.28653, 9801.336914], [359.292786, 26629.103516], [370.309814, 140199.109375], [371.312531, 5045.600586], [385.307495, 4517.188965], [388.317749, 6363.446289], [398.30484, 732049.125], [399.308472, 13163.00293], [416.315308, 529408.5625], [417.319916, 12400.757812], [455.325989, 4937.462402], [473.268036, 7275.262695], [473.336792, 226135.34375], [490.314484, 5127.478027], [491.345825, 24874.550781], [508.345367, 165328.28125]], "ms2_explained_intensity": 0.9385}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "508.375000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357777", "EXTRACTSCAN": "689", "SCANS": "349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "349", "FORMULA": "C28H46N2O5", "INCHIAUX": "ZRMJBQAVFXBGBY-YWPKDWLHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0a4i-2912110000-7a8f1d0c882048707011"}, "peaks": [[55.054951, 6624.025879], [56.05022, 10839.1875], [56.48262, 23077.894531], [63.43988, 3654.524902], [67.054977, 30481.087891], [67.429329, 2705.583252], [69.070412, 10411.592773], [76.040001, 48403.652344], [77.0439, 3038.435547], [79.054916, 22643.427734], [81.070473, 81547.15625], [81.074654, 2459.04126], [83.049942, 3667.24292], [83.086037, 25445.091797], [83.648483, 2839.987061], [83.821854, 3206.17334], [85.065323, 23338.132812], [90.032028, 4062.986084], [90.037682, 106216.5], [90.042847, 2318.161865], [91.054642, 11629.246094], [92.550888, 22381.318359], [93.070358, 61160.917969], [95.085983, 120000.570312], [97.065117, 6484.997559], [97.10144, 6269.652832], [99.043922, 4039.092773], [100.021889, 31417.365234], [101.059883, 12802.067383], [104.053001, 14193.577148], [104.070686, 3703.162842], [105.070107, 35073.09375], [107.085823, 91842.757812], [107.091927, 1724.042114], [107.093239, 3318.337402], [108.08905, 4631.585938], [109.064728, 5213.619629], [109.094383, 4960.142578], [109.101463, 88902.320312], [109.108887, 5335.184082], [111.080711, 9668.06543], [112.076202, 15900.746094], [114.054939, 14082.922852], [114.091362, 14602.592773], [117.070183, 8801.729492], [118.03228, 41699.75], [119.085732, 40450.945312], [120.088409, 3566.762207], [120.783096, 3481.742676], [121.101303, 107527.40625], [121.110138, 4388.250488], [122.301178, 3371.414062], [123.080269, 10713.086914], [123.117012, 37963.769531], [125.096184, 7421.653809], [127.075073, 7961.290039], [131.085602, 22007.857422], [132.047455, 47455.984375], [133.032043, 22626.800781], [133.050827, 3467.102783], [133.06073, 57469.359375], [133.101059, 61769.496094], [134.104248, 4064.20166], [135.080109, 9032.423828], [135.116745, 156207.40625], [135.124481, 2653.959229], [135.127396, 3925.533691], [137.095581, 9444.038086], [137.132141, 9618.239258], [143.085434, 13510.306641], [145.100952, 55484.835938], [146.103821, 4545.672852], [147.07933, 4107.600586], [147.116653, 63188.164062], [148.119461, 3902.899414], [149.095856, 10526.037109], [149.132416, 97918.460938], [150.058167, 206192.171875], [151.111374, 13590.660156], [151.147903, 3341.122559], [152.836212, 3545.140137], [153.091232, 4994.717285], [155.084976, 5112.526855], [157.101425, 23153.132812], [158.081039, 11337.647461], [158.862549, 3651.169922], [159.116608, 55796.542969], [160.119919, 5837.974609], [161.095673, 4831.246582], [161.132233, 43745.195312], [163.111725, 21082.486328], [163.147873, 60522.121094], [165.127029, 5367.15332], [167.106476, 10996.817383], [169.100632, 5558.4375], [171.11673, 18503.072266], [173.132034, 26224.1875], [175.111252, 11384.862305], [175.147491, 26338.626953], [177.127136, 45111.554688], [177.163589, 23875.621094], [179.107697, 3087.682373], [181.102753, 4328.970703], [181.122299, 20495.96875], [183.116486, 6801.589844], [185.131851, 16400.441406], [187.147598, 23247.175781], [189.127213, 7948.494141], [189.163483, 31659.773438], [191.142487, 10809.920898], [195.11795, 8129.265137], [195.137848, 35595.898438], [197.132141, 10959.996094], [199.14769, 28040.080078], [201.164093, 18930.140625], [203.143173, 3932.20874], [203.17868, 24476.089844], [205.158661, 10331.055664], [208.362518, 3743.59082], [209.132202, 11291.584961], [209.153748, 17572.904297], [211.14769, 7839.39502], [213.127594, 4132.223633], [213.163666, 37909.332031], [215.143036, 3829.730225], [215.179459, 16414.046875], [217.159744, 7440.13623], [217.19516, 20941.804688], [219.174408, 6567.104492], [219.210175, 5488.683105], [223.169235, 6713.099121], [225.163589, 8601.613281], [227.143097, 9238.84082], [227.178665, 16816.9375], [229.194595, 6683.600586], [231.173996, 10630.239258], [231.210281, 5682.041504], [235.168854, 10063.417969], [237.162933, 4372.937988], [237.185181, 6149.033691], [237.53804, 3502.937256], [239.143051, 4714.346191], [239.179459, 4469.830078], [241.194916, 12462.829102], [245.190567, 7877.927734], [245.225677, 6658.877441], [249.164841, 5263.303223], [249.185211, 20295.902344], [253.193039, 5433.149902], [255.208313, 3334.506348], [259.205658, 5960.203125], [263.200348, 13648.870117], [267.211182, 5233.86084], [277.216187, 7236.13916], [279.21225, 5048.803711], [281.226776, 4423.82666], [285.220215, 3435.608887], [303.23172, 4428.672363], [305.226746, 31049.46875], [306.227997, 4054.383545], [315.230804, 17368.611328], [322.259247, 5865.284668], [323.236298, 70062.71875], [323.273499, 48476.792969], [324.239655, 12988.703125], [340.270691, 6936.445312], [341.24649, 50692.773438], [341.283997, 89125.4375], [342.250183, 8269.336914], [351.266571, 4136.282715], [359.255188, 6151.997559], [359.294159, 73725.289062], [369.279083, 25611.873047], [370.271179, 5686.767578], [370.313385, 23972.267578], [387.288818, 13687.613281], [388.283691, 5091.329102], [397.269897, 3837.352051], [398.266235, 23497.396484], [398.311005, 46187.742188], [415.302734, 16782.414062], [416.276642, 31774.919922], [416.320953, 150107.703125], [417.280975, 8520.818359], [433.313782, 4493.838379], [444.310608, 10244.022461], [462.320465, 16221.351562], [473.341187, 15480.866211], [508.34491, 417726.3125], [509.347931, 4872.742188]], "ms2_explained_intensity": 0.762}, {"metadata": {"COMPOUND_NAME": "glycylvaline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.416000", "EXACTMASS": "589.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H55N3O6/c1-19(2)30(31(41)42)36-28(38)17-34-22-12-14-32(4)21(16-22)7-8-23-25-10-9-24(33(25,5)15-13-26(23)32)20(3)6-11-27(37)35-18-29(39)40/h19-26,30,34H,6-18H2,1-5H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/t20-,21-,22?,23+,24-,25+,26+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357778", "EXTRACTSCAN": "690", "SCANS": "350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "350", "FORMULA": "C33H55N3O6", "INCHIAUX": "VZHULLVBBTYCNC-LUSGNRTJSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004l-2900030000-1ce2de2c346ef62256d0"}, "peaks": [[55.055031, 80485.40625], [59.82531, 33544.929688], [61.80225, 38612.007812], [65.601753, 207639.703125], [66.154716, 36499.972656], [67.055, 84263.375], [70.946083, 44561.5625], [72.077789, 67031.03125], [72.08149, 831507.0625], [76.039963, 389806.25], [76.61792, 44216.417969], [79.054771, 75018.226562], [81.070396, 342106.28125], [83.085693, 88851.007812], [91.054642, 71406.890625], [92.552841, 276765.375], [93.070312, 213816.515625], [95.085831, 364745.8125], [97.065239, 40018.96875], [105.070229, 211070.921875], [107.0858, 359444.4375], [109.064713, 41860.269531], [109.10141, 267366.15625], [116.20536, 54416.484375], [118.086357, 1233397.75], [119.085587, 177221.40625], [121.101158, 371731.78125], [123.470154, 43136.074219], [123.710258, 39525.175781], [125.095741, 52575.050781], [128.624649, 46702.5], [129.102219, 2831856.0], [129.111923, 88843.40625], [131.085297, 91212.59375], [133.101334, 223259.125], [135.116806, 382312.625], [137.096558, 47694.457031], [143.085892, 68784.632812], [145.101562, 228246.265625], [147.116837, 319127.25], [149.09613, 91899.585938], [149.13237, 359963.1875], [151.111816, 67921.8125], [157.096695, 336998.03125], [158.081223, 159155.28125], [159.116638, 273972.4375], [161.13208, 290259.90625], [163.111389, 179913.25], [163.148331, 158629.40625], [171.116821, 104272.3125], [172.096817, 60014.496094], [173.132217, 157221.484375], [175.091812, 83407.179688], [175.096375, 41004.46875], [175.107483, 2585450.5], [175.148514, 140367.875], [177.127075, 271550.84375], [177.163269, 107391.289062], [185.132309, 99322.546875], [187.148346, 111799.515625], [189.164322, 130509.257812], [191.142944, 104792.15625], [196.28952, 55232.472656], [199.148407, 91766.015625], [201.163757, 130646.648438], [203.179672, 108910.578125], [205.159821, 65129.53125], [213.163727, 172147.171875], [215.17926, 88784.390625], [217.158813, 48937.097656], [217.194611, 69760.148438], [227.179306, 123169.21875], [235.070923, 193055.703125], [241.194473, 100975.195312], [245.190369, 55447.902344], [252.15918, 79230.882812], [266.175446, 46662.367188], [267.210175, 58869.882812], [285.218933, 74758.296875], [323.273193, 367642.96875], [341.283417, 308950.40625], [360.253448, 50308.113281], [388.90097, 59427.171875], [416.31601, 136877.75], [445.342468, 346196.84375], [469.270874, 245252.578125], [544.303528, 163585.515625], [590.319275, 86029.835938], [590.416016, 4188574.75], [590.513428, 91176.804688], [591.418335, 201789.15625]], "ms2_explained_intensity": 0.7477}, {"metadata": {"COMPOUND_NAME": "glycylvaline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.416000", "EXACTMASS": "589.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H55N3O6/c1-19(2)30(31(41)42)36-28(38)17-34-22-12-14-32(4)21(16-22)7-8-23-25-10-9-24(33(25,5)15-13-26(23)32)20(3)6-11-27(37)35-18-29(39)40/h19-26,30,34H,6-18H2,1-5H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/t20-,21-,22?,23+,24-,25+,26+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357779", "EXTRACTSCAN": "691", "SCANS": "351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "351", "FORMULA": "C33H55N3O6", "INCHIAUX": "VZHULLVBBTYCNC-LUSGNRTJSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-1900010000-48860f98413f8875f84e"}, "peaks": [[55.054821, 51466.1875], [59.057388, 11510.765625], [62.391071, 11262.865234], [65.601662, 119111.804688], [67.054863, 68472.09375], [69.048607, 12228.146484], [69.070442, 23646.605469], [70.06572, 40529.433594], [70.122627, 11887.606445], [72.081482, 906135.0625], [76.039993, 256804.515625], [79.054642, 66955.726562], [81.070518, 181766.140625], [83.086098, 69056.742188], [85.065063, 25206.109375], [91.054741, 44696.082031], [91.549339, 12383.717773], [92.548714, 63041.617188], [92.555153, 41567.523438], [93.070351, 193928.234375], [94.999443, 13201.271484], [95.085953, 229574.734375], [96.581703, 13401.043945], [105.070259, 96566.945312], [107.085777, 316182.96875], [109.0653, 18006.798828], [109.101318, 168601.734375], [111.080742, 25205.277344], [112.075943, 28957.431641], [112.086662, 19195.673828], [114.102654, 22297.099609], [116.070534, 48719.660156], [117.069687, 26261.859375], [118.086403, 1191240.75], [119.085579, 163999.390625], [121.093147, 24941.71875], [121.101311, 284782.71875], [123.080757, 27673.603516], [123.116493, 73100.125], [125.096184, 19100.568359], [129.102219, 2432128.25], [130.097351, 19834.804688], [130.106277, 19253.384766], [131.085327, 97125.0], [133.101013, 201789.0], [135.116684, 327093.03125], [137.095947, 32583.419922], [138.090897, 18529.6875], [143.085464, 51006.550781], [145.1008, 130924.546875], [147.116608, 196466.0], [149.096298, 33661.277344], [149.132401, 177918.90625], [151.111572, 50812.242188], [157.096939, 389643.65625], [158.080933, 88887.515625], [158.092743, 31623.193359], [159.116791, 215611.078125], [161.132339, 136579.40625], [163.11145, 78620.898438], [163.147797, 140051.171875], [165.126358, 28037.310547], [171.116898, 56688.664062], [172.097595, 18187.4375], [173.132034, 109037.101562], [175.107513, 2934128.25], [175.147507, 84400.296875], [177.127243, 259918.640625], [177.163895, 58866.269531], [185.132675, 56145.273438], [187.148254, 147583.6875], [189.163666, 80655.414062], [191.142914, 76497.65625], [199.148071, 46504.101562], [201.163605, 65394.445312], [203.179276, 62468.886719], [205.158386, 34465.496094], [211.145874, 16037.507812], [213.163696, 99120.078125], [215.179367, 52590.105469], [217.159256, 27677.5], [217.194839, 49811.75], [219.173523, 17511.580078], [227.179123, 82959.414062], [229.194214, 33630.371094], [231.174408, 47528.335938], [233.192322, 13652.5], [238.143372, 24040.958984], [240.159851, 32392.546875], [241.194046, 81416.007812], [243.210373, 24524.982422], [245.165024, 13929.638672], [245.189484, 34506.402344], [252.160934, 29969.695312], [253.194763, 20637.982422], [254.176086, 14738.235352], [255.21048, 17609.363281], [259.204987, 30628.646484], [266.174957, 28375.5625], [267.210724, 27998.292969], [306.20578, 27735.619141], [308.222382, 19162.527344], [320.223877, 15433.848633], [323.272766, 267217.125], [341.284393, 237638.828125], [416.315216, 252381.703125], [445.342255, 189754.796875], [590.41803, 2325301.5], [591.422729, 79505.15625]], "ms2_explained_intensity": 0.846}, {"metadata": {"COMPOUND_NAME": "Histidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "571.385000", "EXACTMASS": "570.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H50N4O5/c1-19(4-9-28(37)34-17-29(38)39)24-7-8-25-23-6-5-20-14-21(36-27(30(40)41)15-22-16-33-18-35-22)10-12-31(20,2)26(23)11-13-32(24,25)3/h16,18-21,23-27,36H,4-15,17H2,1-3H3,(H,33,35)(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357780", "EXTRACTSCAN": "692", "SCANS": "352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "352", "FORMULA": "C32H50N4O5", "INCHIAUX": "COAUYCXKNLHCFQ-HUWOMRSPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-074i-1900040000-9154ea3828118c1e8783"}, "peaks": [[52.89011, 27180.505859], [63.487091, 235148.40625], [67.085152, 27870.095703], [75.288879, 31413.720703], [76.039803, 132124.859375], [78.115196, 34243.898438], [79.054626, 42754.246094], [81.070343, 111408.59375], [83.060867, 159237.765625], [83.086037, 36463.855469], [92.549927, 260270.578125], [92.556168, 62992.785156], [93.045227, 121921.75], [93.070358, 122651.828125], [95.060791, 219747.765625], [95.085663, 180595.109375], [105.07029, 82924.835938], [107.085922, 254383.46875], [109.10144, 162112.671875], [110.071564, 3290471.5], [110.077393, 72832.125], [112.08699, 76499.164062], [114.524948, 37476.640625], [119.085541, 81226.296875], [121.101044, 183964.640625], [125.799767, 31828.933594], [133.101151, 202364.96875], [135.116928, 188071.234375], [145.101028, 89879.703125], [147.11673, 129639.21875], [149.132446, 151289.109375], [151.111023, 35131.511719], [156.057678, 51058.671875], [156.076645, 2990993.25], [158.080856, 82217.953125], [159.116562, 138505.390625], [161.132584, 80476.992188], [163.111099, 69266.390625], [163.147949, 98417.351562], [170.269226, 31706.203125], [171.117294, 36182.742188], [173.132935, 62272.429688], [175.148651, 68336.5], [177.127792, 117959.5625], [187.147293, 63033.457031], [189.163986, 41006.089844], [191.142609, 47630.042969], [201.162735, 58058.011719], [203.179703, 53510.652344], [205.156693, 33533.445312], [213.164627, 42094.308594], [227.180496, 47726.339844], [235.588989, 35128.671875], [243.1604, 33410.214844], [290.961761, 43238.296875], [323.274323, 54818.503906], [341.283936, 48955.453125], [525.379822, 298636.6875], [527.394836, 93040.757812], [571.384644, 4331052.0], [572.38678, 43276.035156]], "ms2_explained_intensity": 0.6699}, {"metadata": {"COMPOUND_NAME": "Histidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "571.385000", "EXACTMASS": "570.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H50N4O5/c1-19(4-9-28(37)34-17-29(38)39)24-7-8-25-23-6-5-20-14-21(36-27(30(40)41)15-22-16-33-18-35-22)10-12-31(20,2)26(23)11-13-32(24,25)3/h16,18-21,23-27,36H,4-15,17H2,1-3H3,(H,33,35)(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357781", "EXTRACTSCAN": "693", "SCANS": "353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "353", "FORMULA": "C32H50N4O5", "INCHIAUX": "COAUYCXKNLHCFQ-HUWOMRSPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0c00-1900030000-815bdc59415fdf89713a"}, "peaks": [[55.054939, 175897.859375], [62.06813, 206631.328125], [63.487091, 1548519.75], [67.054916, 294177.125], [76.040062, 1233196.875], [79.054611, 329858.84375], [80.084679, 178588.046875], [81.070381, 1341914.125], [83.061081, 1135540.375], [86.877899, 192752.640625], [90.109756, 205621.453125], [91.05468, 197354.953125], [92.046707, 214164.828125], [92.551086, 1899997.625], [92.562263, 175038.25], [93.045158, 884442.0], [93.070534, 965815.5], [95.060913, 1457187.0], [95.085953, 1305895.375], [105.069977, 553319.0625], [107.085709, 1368193.125], [109.101303, 1253585.875], [110.071533, 30714686.0], [110.087349, 272049.0625], [112.087082, 655664.4375], [119.085678, 697796.1875], [121.101273, 1461981.75], [123.117081, 274741.75], [131.085403, 342539.6875], [133.101242, 891424.5], [135.11647, 1711525.875], [145.100845, 667970.1875], [147.11618, 973520.9375], [149.133011, 1044993.25], [156.066071, 477914.59375], [156.076614, 30988240.0], [157.100815, 261354.84375], [158.081146, 726345.0], [159.116455, 829828.5625], [161.132309, 649141.0625], [163.111801, 656775.0], [163.147903, 663686.0625], [167.588699, 264573.65625], [173.132095, 503971.59375], [175.147919, 369131.125], [177.127213, 1496787.125], [177.164154, 332992.3125], [187.147934, 448585.3125], [189.163635, 577234.4375], [191.142883, 315017.03125], [201.163864, 630957.75], [205.158585, 332991.875], [213.013504, 211342.921875], [213.163574, 615476.25], [217.159912, 216648.484375], [217.194794, 380591.34375], [241.195374, 453725.15625], [252.159302, 239845.96875], [274.121277, 239758.140625], [323.274048, 790345.3125], [333.064789, 213437.828125], [341.283752, 758586.8125], [416.315491, 436500.0], [525.380066, 1879963.875], [527.395752, 287996.5625], [571.384644, 27795482.0]], "ms2_explained_intensity": 0.7466}, {"metadata": {"COMPOUND_NAME": "Histidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "593.367000", "EXACTMASS": "570.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H50N4O5/c1-19(4-9-28(37)34-17-29(38)39)24-7-8-25-23-6-5-20-14-21(36-27(30(40)41)15-22-16-33-18-35-22)10-12-31(20,2)26(23)11-13-32(24,25)3/h16,18-21,23-27,36H,4-15,17H2,1-3H3,(H,33,35)(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357782", "EXTRACTSCAN": "694", "SCANS": "354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "354", "FORMULA": "C32H50N4O5", "INCHIAUX": "COAUYCXKNLHCFQ-HUWOMRSPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0006-2500090000-4deffe77997778fa9cae"}, "peaks": [[50.094971, 2267.626953], [52.723759, 2391.177246], [59.035389, 2760.532227], [64.978233, 2604.140869], [65.926163, 4989.471191], [65.929527, 11471.97168], [65.936752, 3995.285645], [70.065628, 10150.663086], [71.069023, 3792.591064], [76.164421, 2759.542236], [78.415161, 2604.076904], [87.02401, 2971.812012], [90.037308, 5627.758301], [92.548828, 8658.594727], [92.554848, 5638.892578], [107.085579, 3924.382324], [112.087463, 3696.913574], [114.10273, 9281.575195], [115.105812, 5582.72168], [116.070534, 8960.511719], [117.073883, 2978.803223], [117.784508, 3034.179199], [121.10128, 5742.040527], [122.269028, 3195.831543], [123.115639, 3220.793945], [130.097198, 5225.768555], [132.053482, 4001.805176], [133.037048, 13615.361328], [133.100616, 6569.634766], [135.116501, 4269.04541], [136.11972, 3224.012207], [140.087601, 3023.554199], [145.100906, 6671.428223], [150.058212, 7288.300781], [157.100906, 3495.361328], [158.080414, 3467.051514], [158.092331, 10379.632812], [159.09613, 5459.028809], [159.116699, 5055.712891], [159.751343, 3134.302002], [159.766617, 2982.522217], [161.131516, 3117.806885], [171.117065, 2925.112305], [178.058334, 38405.644531], [191.959793, 3486.035889], [195.116592, 3881.250488], [214.848785, 3242.606445], [305.225433, 5273.375], [323.238739, 3294.125244], [330.246368, 3246.124268], [351.229187, 4764.194336], [455.321136, 6584.591309], [514.526794, 3391.576416], [518.3349, 5936.291504], [534.388977, 7366.657227], [547.360718, 4401.85791], [549.371338, 4195.262695], [575.322449, 4161.665527], [593.362549, 194298.890625], [593.439026, 52204.285156], [594.372314, 9357.318359]], "ms2_explained_intensity": 0.3441}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "533.341000", "EXACTMASS": "532.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O4S/c1-18(4-9-26(33)31-17-27(34)35)22-7-8-23-21-6-5-19-16-20(32-25-12-15-37-28(25)36)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-25,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357783", "EXTRACTSCAN": "695", "SCANS": "355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "355", "FORMULA": "C30H48N2O4S", "INCHIAUX": "GJGCGPUQMGTECJ-CAEKMZJLSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0089-2922120000-9500f436f00e5172290f"}, "peaks": [[50.59547, 32129.058594], [51.807098, 30368.058594], [53.448299, 36716.410156], [55.054939, 174104.3125], [56.05003, 127239.078125], [59.259838, 408812.84375], [67.054909, 255962.8125], [69.070717, 86798.117188], [72.08136, 125355.15625], [72.302841, 35763.472656], [76.035683, 79550.835938], [76.039978, 1646921.5], [79.054787, 239910.859375], [81.070488, 1176558.0], [83.049751, 64414.175781], [83.086098, 306336.96875], [85.065033, 142554.828125], [85.486427, 39697.933594], [90.037773, 826280.8125], [91.054527, 130145.5625], [92.551231, 322159.90625], [93.065132, 58998.628906], [93.070374, 739909.4375], [93.659477, 43103.578125], [95.085983, 1271307.5], [97.065033, 53323.914062], [97.101593, 118999.210938], [105.070152, 624436.5], [107.085854, 1379712.75], [109.064796, 123706.8125], [109.101517, 1085420.5], [111.080627, 154682.0], [112.075653, 121456.015625], [116.071411, 47131.234375], [117.069748, 102661.890625], [118.032333, 839940.5625], [118.086281, 187501.9375], [119.085678, 778378.0], [121.10128, 1275259.0], [123.080261, 194373.25], [123.117104, 402615.15625], [125.095512, 84817.554688], [126.091057, 62642.457031], [129.070145, 64185.136719], [131.085571, 458763.6875], [133.101105, 957802.0625], [135.080551, 83258.898438], [135.116745, 1837088.375], [137.095551, 120357.40625], [137.131866, 131144.765625], [138.090851, 69806.351562], [139.11116, 42395.027344], [143.085114, 191260.734375], [145.101181, 884579.5], [147.116669, 1192841.125], [149.096237, 224224.3125], [149.132416, 1347082.5], [151.11142, 377868.34375], [152.106491, 59298.90625], [153.126297, 56305.664062], [157.101303, 198215.453125], [158.080902, 733598.25], [159.11673, 1243478.125], [159.128189, 33255.230469], [161.132324, 1001778.1875], [163.111374, 495357.5625], [163.147919, 977123.9375], [165.127136, 238092.265625], [171.116409, 283538.25], [172.096359, 241270.40625], [173.132263, 535089.9375], [175.110306, 87784.5], [175.148163, 565883.6875], [177.127228, 1187767.625], [177.16301, 410614.09375], [179.142914, 184158.421875], [184.096558, 64797.273438], [185.13208, 303580.75], [186.112152, 61721.882812], [187.147903, 782441.875], [187.884109, 45101.039062], [189.16362, 575972.8125], [191.142471, 440939.5625], [191.179459, 55985.476562], [193.158783, 74396.765625], [198.140488, 47934.730469], [199.14801, 368187.21875], [200.127762, 86552.648438], [201.163651, 390186.53125], [203.179337, 529110.75], [205.158295, 275584.15625], [210.112473, 55683.375], [212.127502, 108093.320312], [213.16362, 744856.75], [214.21817, 45396.71875], [215.178848, 359231.46875], [217.158356, 116626.242188], [217.194794, 356549.28125], [219.173294, 117931.898438], [224.128159, 80079.6875], [225.163589, 47294.589844], [226.143127, 260390.796875], [227.179016, 574671.5], [229.194382, 279444.4375], [231.174118, 283350.96875], [231.210648, 125639.789062], [233.189804, 140619.25], [238.143631, 150055.21875], [240.159058, 179739.953125], [241.194992, 520218.9375], [243.20993, 185296.53125], [245.189865, 106920.125], [252.159286, 378483.53125], [253.193588, 97047.726562], [254.173965, 163509.734375], [259.204315, 140738.984375], [266.173706, 158587.015625], [267.21051, 143647.6875], [268.190674, 81570.164062], [272.253571, 52982.425781], [280.190979, 103564.367188], [281.226654, 59519.195312], [285.21875, 57249.472656], [292.189484, 58872.304688], [294.206451, 124601.390625], [297.256989, 68306.09375], [299.272522, 129468.601562], [306.205994, 129360.96875], [308.220123, 73529.945312], [313.284973, 63080.128906], [320.221771, 143945.03125], [323.272858, 2925044.5], [323.304749, 43590.300781], [334.236481, 125510.445312], [341.283203, 2587819.0], [398.305756, 73896.148438], [416.315125, 3479622.5], [471.35968, 74116.96875], [483.704315, 55019.410156], [505.344788, 238051.46875], [533.338562, 7372806.5]], "ms2_explained_intensity": 0.8499}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357784", "EXTRACTSCAN": "696", "SCANS": "356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "356", "FORMULA": "C32H54N2O5", "INCHIAUX": "ITBMCXIYXJEGQM-VOBJWSQESA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-3910050000-f05f1531c6264f716343"}, "peaks": [[52.837921, 5269.848633], [54.658958, 5699.101074], [55.054989, 5761.983398], [60.183319, 5631.314453], [60.823189, 39855.289062], [67.054787, 17435.269531], [69.070442, 11176.700195], [76.039902, 76605.070312], [79.054764, 17633.619141], [81.070442, 49868.636719], [83.085968, 13677.612305], [86.096893, 128653.046875], [91.054848, 7129.80957], [92.553078, 36595.558594], [93.070297, 37496.921875], [95.085869, 70316.742188], [97.065613, 6499.875977], [105.070168, 34068.675781], [107.085693, 78577.59375], [109.101372, 46061.804688], [111.080261, 8371.291992], [111.921967, 5857.566406], [119.086014, 31079.160156], [121.101158, 59432.71875], [123.117218, 15236.771484], [126.494217, 6332.774902], [131.085052, 19433.183594], [132.101776, 150547.0625], [132.11174, 10610.180664], [133.100739, 44699.117188], [135.116577, 79201.234375], [137.095978, 10184.302734], [137.132446, 10347.191406], [143.085495, 13811.276367], [145.101181, 38510.789062], [147.116699, 58757.042969], [149.096619, 10715.773438], [149.132324, 69870.960938], [151.111893, 18205.78125], [157.101166, 9592.348633], [158.081116, 30724.697266], [159.116501, 61223.363281], [161.132156, 51203.476562], [163.111145, 16433.949219], [163.14769, 42839.4375], [171.116501, 14726.017578], [173.132462, 31456.673828], [175.147705, 37034.871094], [177.127106, 68793.882812], [177.163589, 19169.044922], [185.132416, 15641.893555], [187.148117, 29906.023438], [189.163071, 30258.269531], [191.142502, 19199.427734], [199.148499, 28594.539062], [201.16394, 18799.402344], [203.179398, 25441.269531], [205.157776, 8738.452148], [211.148575, 8746.178711], [213.163651, 34599.773438], [215.178772, 21474.328125], [217.158615, 9105.069336], [217.194305, 11297.385742], [219.173737, 7113.501465], [226.143295, 9112.876953], [227.180054, 18085.748047], [229.19487, 14453.112305], [240.159729, 7895.591797], [241.194656, 25641.193359], [245.189972, 9743.712891], [252.158432, 8450.908203], [280.188599, 8392.668945], [323.272949, 67205.648438], [341.284302, 65709.328125], [379.263702, 8441.489258], [416.315643, 52982.339844], [454.294434, 12721.320312], [472.308838, 17175.257812], [473.301453, 11399.947266], [501.405304, 13577.829102], [547.409851, 716827.875], [548.41272, 11891.788086]], "ms2_explained_intensity": 0.7245}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357785", "EXTRACTSCAN": "697", "SCANS": "357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "357", "FORMULA": "C32H54N2O5", "INCHIAUX": "ITBMCXIYXJEGQM-VOBJWSQESA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000b-3911020000-84f66510f8f3755f4fce"}, "peaks": [[55.054989, 46526.59375], [57.13176, 22383.039062], [60.823231, 185126.359375], [64.350456, 24587.464844], [67.05481, 122637.015625], [69.070541, 121792.53125], [75.187881, 24310.9375], [76.036201, 40267.582031], [76.040009, 561919.6875], [78.831017, 22927.837891], [79.054688, 100319.484375], [81.070503, 393201.03125], [83.085983, 108580.226562], [85.065353, 45933.53125], [86.096977, 1819394.125], [91.054443, 53974.042969], [92.548752, 108019.28125], [92.55526, 73861.015625], [93.07032, 331330.46875], [95.085991, 479137.375], [105.070374, 197767.765625], [107.085823, 504627.8125], [109.101486, 337912.5], [111.080688, 66181.25], [112.07579, 32423.261719], [117.070976, 27843.617188], [119.085587, 283846.34375], [121.10128, 477366.46875], [123.080307, 46311.140625], [123.117088, 105491.804688], [125.096184, 36316.097656], [131.085602, 162123.828125], [132.093933, 25417.613281], [132.101852, 1695887.5], [133.101105, 372945.375], [135.081284, 28537.744141], [135.116669, 636272.25], [137.095139, 37995.90625], [137.132248, 37387.191406], [138.09137, 42797.757812], [139.652527, 25523.171875], [143.085388, 38645.234375], [145.101044, 307458.21875], [147.116776, 423533.46875], [149.096008, 57230.558594], [149.13237, 505830.625], [151.111664, 110490.328125], [151.147705, 28502.753906], [155.084747, 28925.216797], [155.097778, 28142.353516], [157.100861, 96171.25], [158.081055, 187535.375], [159.116577, 404636.59375], [161.132385, 284899.78125], [163.111801, 190727.859375], [163.148163, 298524.9375], [165.127655, 68959.078125], [169.101685, 42088.824219], [171.116913, 78244.960938], [172.09639, 54209.84375], [173.132477, 174820.5625], [175.14801, 198973.921875], [177.127136, 484815.46875], [177.16362, 153788.78125], [179.142761, 59876.757812], [179.725082, 29178.994141], [180.599258, 27690.498047], [185.132431, 84588.484375], [186.112671, 33551.585938], [187.147614, 222816.625], [189.127838, 28915.0], [189.163513, 229907.90625], [191.142731, 212415.59375], [191.17897, 45793.203125], [193.160126, 39964.863281], [199.147186, 150222.46875], [201.163239, 180645.453125], [203.179749, 127197.257812], [205.158875, 76252.398438], [210.113235, 28046.001953], [212.127319, 41815.488281], [213.163361, 239749.890625], [215.179977, 131153.6875], [216.593292, 26773.603516], [217.159653, 45150.058594], [217.194992, 98188.335938], [219.173874, 33063.203125], [226.143143, 43715.222656], [227.073242, 34091.332031], [227.178894, 223245.5625], [229.194946, 84016.195312], [231.1745, 90141.789062], [231.210739, 51387.058594], [233.190338, 43285.085938], [238.144241, 45562.921875], [240.160049, 72511.0], [241.194611, 148994.4375], [243.210068, 54458.183594], [245.190536, 50994.511719], [252.159866, 100360.320312], [253.194534, 46693.140625], [266.174744, 47865.921875], [294.207001, 47629.203125], [297.259705, 37845.734375], [306.203827, 33721.417969], [308.222809, 37127.652344], [320.221497, 61121.980469], [323.272614, 751418.3125], [341.282898, 641378.375], [416.31601, 608308.625], [472.319885, 33107.21875], [501.404541, 51506.449219], [547.410461, 3417835.5], [548.418396, 36920.652344]], "ms2_explained_intensity": 0.8216}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357786", "EXTRACTSCAN": "698", "SCANS": "358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "358", "FORMULA": "C32H54N2O5", "INCHIAUX": "ITBMCXIYXJEGQM-VOBJWSQESA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00si-2924100000-c43ddaa2dcdcdf8d9d4c"}, "peaks": [[55.054821, 5929.791504], [57.070671, 24464.589844], [67.054787, 16302.603516], [70.632729, 4394.877441], [74.096848, 14627.464844], [76.03994, 347979.46875], [79.054733, 13250.366211], [80.640663, 4374.39209], [81.070473, 57780.710938], [83.085953, 12253.25293], [85.065353, 81984.953125], [87.05558, 19730.001953], [91.05468, 23604.371094], [92.549942, 29434.490234], [93.070312, 42949.28125], [95.085823, 48258.25], [105.070122, 46982.582031], [107.085747, 59517.984375], [109.101311, 48431.757812], [109.263023, 5012.966797], [111.080521, 4997.063965], [112.039497, 8370.53125], [112.075867, 38640.285156], [114.055153, 13720.100586], [114.09127, 73550.734375], [115.050079, 33933.371094], [116.035492, 5533.337891], [116.070747, 5252.134277], [117.069687, 8368.443359], [119.085632, 57790.503906], [121.064507, 5242.010742], [121.10128, 61220.867188], [123.080322, 9202.158203], [123.116791, 21231.666016], [125.09584, 5122.607422], [128.107178, 7833.149902], [129.069992, 5542.307617], [131.085144, 30280.003906], [132.101791, 547822.5625], [133.060623, 186892.078125], [133.100967, 56371.457031], [135.107361, 8089.432129], [135.116684, 83448.242188], [137.132034, 8496.273438], [143.085251, 11161.420898], [145.10112, 49324.792969], [146.05928, 23087.738281], [147.116638, 70762.59375], [149.132431, 46272.785156], [157.100616, 27021.757812], [158.060318, 5572.969727], [159.116776, 64388.394531], [161.132217, 91478.578125], [163.147659, 28779.0], [165.126785, 8162.013184], [171.115952, 23895.060547], [173.132309, 37415.5625], [175.147537, 42071.203125], [177.12706, 10898.521484], [177.163651, 8998.742188], [179.142227, 6752.845215], [185.132065, 21832.332031], [187.147659, 56460.570312], [189.123093, 248820.828125], [189.163147, 33133.414062], [191.142532, 11019.051758], [197.132294, 7165.89209], [199.147614, 33305.019531], [201.163513, 60430.421875], [203.179413, 16785.425781], [213.163498, 91716.171875], [215.179321, 58544.289062], [215.432037, 5406.549316], [217.194733, 16522.097656], [225.160995, 6890.052246], [227.179092, 53954.65625], [229.195053, 41857.097656], [229.683868, 5145.994629], [231.173019, 5611.18457], [239.179001, 10020.808594], [241.194641, 57224.152344], [243.209946, 16335.733398], [245.188202, 11054.073242], [253.194824, 25059.148438], [255.20929, 19308.574219], [257.224945, 8087.248535], [259.205444, 8547.618164], [267.209625, 24167.267578], [281.224854, 8790.070312], [297.257538, 14880.37793], [321.25769, 5400.337402], [323.272614, 444405.59375], [324.274658, 9398.632812], [339.266479, 5724.791992], [341.283112, 300720.71875], [341.324768, 10655.360352], [370.263672, 10185.121094], [370.309662, 174593.296875], [388.321106, 17733.080078], [398.304596, 166826.140625], [400.970306, 5186.734863], [416.315186, 445513.375], [417.31485, 5769.6875], [436.281219, 4826.810059], [473.32132, 5459.673828], [502.406799, 18073.990234], [511.387085, 6515.871094], [529.398376, 6253.904785], [547.356628, 7709.182129]], "ms2_explained_intensity": 0.9703}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357787", "EXTRACTSCAN": "699", "SCANS": "359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "359", "FORMULA": "C32H54N2O5", "INCHIAUX": "ITBMCXIYXJEGQM-VOBJWSQESA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-3911310000-00485bc6d5946de25267"}, "peaks": [[55.054989, 4766.255859], [60.820461, 3749.70459], [60.823212, 7595.890625], [67.054909, 9014.262695], [69.070709, 4288.731445], [72.045097, 12312.748047], [74.024437, 9220.011719], [74.097069, 59320.941406], [76.039902, 55132.296875], [79.055, 5999.810547], [81.070412, 30742.787109], [83.086143, 8494.963867], [88.039703, 17502.673828], [91.054893, 7209.478027], [92.552094, 20386.044922], [93.07032, 31297.865234], [95.085907, 40013.9375], [100.076027, 60300.414062], [105.070183, 18764.978516], [105.991013, 3284.852295], [107.085823, 45754.765625], [109.101479, 34619.734375], [111.080711, 5397.094727], [116.034416, 13708.580078], [119.078644, 2947.121094], [119.085327, 16891.277344], [121.101181, 37556.601562], [121.10791, 3221.605469], [121.303177, 2789.337402], [123.117012, 10046.325195], [128.106949, 7788.5], [131.085617, 10299.921875], [132.101776, 71044.015625], [133.101089, 25489.457031], [134.044525, 30463.853516], [135.08078, 3679.998535], [135.116608, 50559.945312], [142.122955, 8276.073242], [143.073242, 3502.204834], [143.084976, 4619.094727], [144.080826, 6592.594238], [145.10083, 17530.994141], [147.116638, 22239.835938], [149.096405, 3716.563232], [149.132309, 38426.695312], [151.033691, 3224.962646], [151.111923, 6460.087402], [156.138077, 72157.960938], [156.150101, 5786.893555], [157.101242, 9652.489258], [159.11673, 34222.410156], [161.132217, 21910.263672], [163.111847, 12088.49707], [163.147537, 22016.017578], [165.127258, 3846.649658], [170.153717, 15614.464844], [171.117294, 8933.329102], [173.132629, 14652.835938], [175.147736, 15209.807617], [177.126968, 34548.292969], [177.164108, 11393.924805], [179.144775, 3828.479492], [182.154633, 6022.556152], [184.170059, 12001.443359], [185.13237, 6747.849609], [187.148087, 17403.359375], [189.163177, 15537.253906], [191.143661, 9633.222656], [196.169449, 3933.571777], [197.13414, 3488.937012], [198.185608, 6501.850098], [199.148758, 11306.735352], [201.164032, 10663.578125], [203.179718, 9868.203125], [205.158142, 5209.882324], [210.185043, 7171.84082], [213.163651, 21850.453125], [214.144257, 3274.466553], [215.179062, 7941.18457], [217.195633, 7555.490723], [224.200775, 13384.963867], [226.217819, 3157.984863], [227.180954, 11714.667969], [229.19516, 3709.366943], [231.173752, 4512.692383], [238.216568, 6403.019043], [241.195633, 9361.539062], [245.190857, 4824.133301], [250.217117, 9663.84082], [252.23204, 5590.400879], [255.092361, 3025.56543], [259.205719, 4878.59375], [264.233185, 5238.210938], [266.249237, 4594.633789], [267.211975, 4722.580566], [278.247986, 5785.262207], [281.226868, 5554.333496], [304.26062, 3424.866211], [306.280701, 6514.762695], [323.2724, 64461.019531], [341.283569, 46514.4375], [366.028107, 3101.429932], [378.770996, 3482.547363], [398.307617, 9225.308594], [414.323669, 4914.278809], [414.372314, 336260.4375], [415.376953, 14431.857422], [416.316711, 14585.735352], [455.050537, 3127.24292], [472.314667, 4012.798096], [472.375885, 21261.929688], [503.347076, 20975.433594], [547.411194, 132553.609375]], "ms2_explained_intensity": 0.8741}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357788", "EXTRACTSCAN": "700", "SCANS": "360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "360", "FORMULA": "C32H54N2O5", "INCHIAUX": "ITBMCXIYXJEGQM-VOBJWSQESA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00ea-2911110000-bdc04bbc9b4606dd1137"}, "peaks": [[55.018551, 2502.442871], [55.05508, 3806.15625], [58.07156, 2756.236572], [60.823059, 6434.348633], [67.054893, 6901.711426], [69.07058, 3125.820068], [70.065872, 4158.499023], [74.096931, 13139.635742], [76.039993, 75320.382812], [79.054718, 7186.776855], [79.591164, 2766.614502], [81.070473, 34483.144531], [81.245468, 2954.546875], [83.085869, 6033.289551], [88.075943, 6515.611816], [91.05439, 9501.379883], [92.549942, 15705.972656], [92.55616, 6050.354492], [93.070259, 23886.214844], [93.575996, 2867.423584], [94.202637, 2566.255859], [95.085938, 37839.375], [100.075928, 12202.814453], [105.070007, 19280.757812], [107.085693, 36496.597656], [107.718552, 2693.078125], [109.101387, 32623.974609], [109.234612, 3561.261963], [110.026421, 2748.833252], [111.080658, 5689.239258], [112.076271, 4396.183105], [116.070686, 13782.84082], [119.085739, 19546.548828], [121.101151, 38366.03125], [123.080498, 5701.789062], [123.116821, 8795.423828], [125.095963, 3569.844238], [129.102051, 4581.672363], [131.085693, 14390.84668], [132.101822, 124090.242188], [133.101059, 25428.800781], [134.0811, 28373.205078], [135.116592, 48515.070312], [137.096191, 4179.891602], [138.0896, 3030.665039], [143.085114, 5888.056641], [145.100998, 32173.111328], [147.116714, 29934.386719], [149.096008, 4742.096191], [149.132385, 35787.78125], [151.111481, 12536.584961], [156.13829, 21908.320312], [157.100479, 8897.391602], [158.080765, 4990.780273], [159.11676, 38458.023438], [161.132202, 24982.3125], [163.111053, 8329.587891], [163.14772, 30443.179688], [165.126816, 7284.442383], [171.116135, 8780.489258], [173.132629, 18574.988281], [175.148041, 20706.412109], [177.127304, 38230.976562], [177.163162, 13816.15918], [185.132339, 12096.100586], [187.147583, 26823.935547], [189.163406, 15600.097656], [191.143005, 13185.681641], [199.147781, 11233.852539], [201.163895, 15502.18457], [203.141998, 4494.060059], [203.178925, 9483.570312], [205.158493, 5854.12793], [213.163528, 22341.623047], [214.143158, 9402.639648], [215.179642, 16718.025391], [217.158356, 5725.375488], [217.194717, 8679.892578], [227.179276, 19321.302734], [231.173447, 9117.764648], [231.210663, 6185.734863], [241.194946, 19737.654297], [243.210266, 7766.38916], [245.189117, 3809.27124], [253.193283, 3446.796875], [255.210083, 3364.34668], [259.205444, 5376.547363], [267.209869, 5155.650391], [285.454651, 3236.919434], [297.257477, 4090.753418], [323.272858, 100893.609375], [341.2836, 69256.828125], [370.310333, 4501.64209], [398.302826, 11338.477539], [414.372345, 78793.507812], [416.315552, 22369.486328], [472.377808, 61349.867188], [506.867828, 3970.121338], [547.406433, 106363.304688]], "ms2_explained_intensity": 0.8938}, {"metadata": {"COMPOUND_NAME": "Lysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "562.421000", "EXACTMASS": "561.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O5/c1-20(7-12-28(36)35-19-29(37)38)24-10-11-25-23-9-8-21-18-22(34-17-5-4-6-27(33)30(39)40)13-15-31(21,2)26(23)14-16-32(24,25)3/h20-27,34H,4-19,33H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357789", "EXTRACTSCAN": "701", "SCANS": "361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "361", "INCHIAUX": "ZXVVABZXWWPOPX-DWRAQKJDSA-N", "FORMULA": "C32H55N3O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03e9-4911070000-c0dd98d7a06599fd71a3"}, "peaks": [[51.004539, 9037.356445], [55.055161, 14746.702148], [62.436539, 9650.263672], [62.487541, 18638.064453], [62.4911, 65441.460938], [64.287903, 10118.592773], [67.054688, 16796.902344], [73.595848, 12230.446289], [76.039902, 77750.765625], [79.054604, 15866.182617], [81.070488, 57975.566406], [83.085953, 14296.556641], [84.081322, 288203.25], [92.552406, 86326.1875], [93.07029, 40856.472656], [95.085899, 66960.320312], [96.318901, 10722.650391], [99.529472, 11546.708984], [104.960403, 12468.616211], [105.070236, 44666.804688], [107.085762, 66812.757812], [109.101349, 57215.925781], [112.076233, 13527.902344], [119.085732, 34260.289062], [121.101028, 75582.726562], [123.117622, 16698.673828], [129.102356, 23128.921875], [130.086182, 333466.90625], [130.096069, 22824.292969], [131.08522, 25203.433594], [133.060364, 28300.402344], [133.101089, 51803.28125], [135.116867, 86278.382812], [145.100952, 46640.785156], [147.112473, 142351.15625], [149.096817, 11753.488281], [149.132797, 76785.515625], [151.111618, 22911.302734], [153.367386, 11452.592773], [157.101196, 12593.382812], [158.080597, 20426.267578], [159.116516, 71187.007812], [161.132217, 60284.390625], [163.111908, 21961.640625], [163.147995, 38181.800781], [173.132141, 32360.025391], [175.147888, 24110.681641], [177.126633, 72283.25], [183.212692, 12991.972656], [185.132797, 26582.103516], [187.147583, 40348.269531], [189.16362, 26221.269531], [191.142914, 33449.460938], [199.148148, 28662.789062], [201.163712, 34712.695312], [203.179306, 17898.054688], [213.163834, 36556.5625], [215.179779, 14988.34668], [217.194199, 17030.455078], [227.179153, 26767.943359], [231.174484, 22743.130859], [241.195282, 34061.585938], [245.190048, 13975.158203], [265.198151, 11677.962891], [323.271118, 72609.492188], [339.711975, 11417.732422], [341.284119, 71090.882812], [372.694336, 11254.703125], [398.305115, 38294.878906], [416.315948, 19830.833984], [433.342865, 21372.449219], [459.318939, 17890.822266], [544.336243, 31695.978516], [545.392944, 25389.244141], [562.353333, 58811.285156], [562.421021, 1239129.625], [563.422302, 33805.914062]], "ms2_explained_intensity": 0.618}, {"metadata": {"COMPOUND_NAME": "Lysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "562.421000", "EXACTMASS": "561.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O5/c1-20(7-12-28(36)35-19-29(37)38)24-10-11-25-23-9-8-21-18-22(34-17-5-4-6-27(33)30(39)40)13-15-31(21,2)26(23)14-16-32(24,25)3/h20-27,34H,4-19,33H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357790", "EXTRACTSCAN": "702", "SCANS": "362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "362", "INCHIAUX": "ZXVVABZXWWPOPX-DWRAQKJDSA-N", "FORMULA": "C32H55N3O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03e9-4910050000-a231903846563d703e32"}, "peaks": [[50.023369, 14650.696289], [50.488281, 15541.147461], [51.787048, 13954.013672], [52.005459, 17869.388672], [60.899948, 18024.910156], [62.491089, 170358.78125], [62.890049, 18724.785156], [67.054947, 42205.890625], [69.070503, 33434.828125], [72.131058, 18157.955078], [72.156036, 21205.841797], [73.732964, 18441.048828], [76.03997, 206193.046875], [79.054817, 31500.71875], [81.07045, 188869.65625], [83.085991, 53436.9375], [84.081337, 1344101.0], [85.065269, 32401.853516], [91.05481, 39091.15625], [92.553612, 142235.375], [93.070152, 144369.515625], [95.085983, 220509.859375], [97.692108, 19927.046875], [102.436348, 19727.238281], [105.070099, 88533.53125], [107.085823, 280921.75], [109.101349, 216199.40625], [111.080643, 28196.269531], [112.076118, 21651.560547], [117.07045, 23930.462891], [119.085571, 129779.414062], [121.10128, 271857.25], [123.080803, 20652.207031], [123.116928, 62914.628906], [125.095993, 22049.984375], [129.102264, 88556.3125], [130.086227, 1203284.0], [131.007324, 20070.310547], [131.085358, 76792.578125], [133.101105, 127641.328125], [135.116791, 298051.15625], [137.096329, 38607.871094], [143.085556, 49982.976562], [145.101196, 115992.40625], [147.112549, 712502.125], [147.127945, 38770.816406], [149.095947, 48804.375], [149.132355, 207895.796875], [150.330353, 24051.083984], [151.111542, 62388.503906], [157.100662, 29123.75], [158.081345, 76175.28125], [159.116669, 185831.765625], [161.131638, 145863.59375], [163.111542, 77778.375], [163.148071, 152726.03125], [165.126678, 20840.912109], [171.116333, 37024.1875], [173.131821, 98804.96875], [175.148041, 71149.710938], [177.127151, 256033.421875], [177.16362, 57062.3125], [185.13295, 32915.058594], [187.147415, 103873.96875], [189.163696, 124972.140625], [189.178757, 22375.726562], [191.14296, 62747.671875], [199.148224, 59508.195312], [201.163834, 79338.1875], [203.180023, 83378.476562], [205.158401, 48786.554688], [213.163605, 88509.015625], [215.180344, 35181.550781], [217.160706, 27593.908203], [217.194733, 47090.183594], [219.17305, 26497.462891], [226.144241, 31881.726562], [227.179153, 74912.421875], [231.174316, 48413.417969], [233.188812, 24842.947266], [241.195801, 51980.609375], [243.211502, 25886.234375], [254.174988, 23869.068359], [259.204773, 24457.605469], [267.211548, 24387.869141], [323.272858, 242402.078125], [341.282532, 155778.5], [371.103027, 21742.486328], [399.38147, 23395.685547], [416.316345, 97645.570312], [544.411316, 64480.535156], [545.395813, 33207.261719], [562.420654, 3295064.25], [563.4198, 118382.867188], [572.316528, 24054.535156]], "ms2_explained_intensity": 0.6999}, {"metadata": {"COMPOUND_NAME": "Lysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "562.421000", "EXACTMASS": "561.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O5/c1-20(7-12-28(36)34-19-29(37)38)24-10-11-25-23-9-8-21-18-22(35-27(30(39)40)6-4-5-17-33)13-15-31(21,2)26(23)14-16-32(24,25)3/h20-27,35H,4-19,33H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357791", "EXTRACTSCAN": "703", "SCANS": "363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "363", "INCHIAUX": "QRLUWJZAYMBHEP-DWRAQKJDSA-N", "FORMULA": "C32H55N3O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03e9-4911070000-c0dd98d7a06599fd71a3"}, "peaks": [[51.004539, 9037.356445], [55.055161, 14746.702148], [62.436539, 9650.263672], [62.487541, 18638.064453], [62.4911, 65441.460938], [64.287903, 10118.592773], [67.054688, 16796.902344], [73.595848, 12230.446289], [76.039902, 77750.765625], [79.054604, 15866.182617], [81.070488, 57975.566406], [83.085953, 14296.556641], [84.081322, 288203.25], [92.552406, 86326.1875], [93.07029, 40856.472656], [95.085899, 66960.320312], [96.318901, 10722.650391], [99.529472, 11546.708984], [104.960403, 12468.616211], [105.070236, 44666.804688], [107.085762, 66812.757812], [109.101349, 57215.925781], [112.076233, 13527.902344], [119.085732, 34260.289062], [121.101028, 75582.726562], [123.117622, 16698.673828], [129.102356, 23128.921875], [130.086182, 333466.90625], [130.096069, 22824.292969], [131.08522, 25203.433594], [133.060364, 28300.402344], [133.101089, 51803.28125], [135.116867, 86278.382812], [145.100952, 46640.785156], [147.112473, 142351.15625], [149.096817, 11753.488281], [149.132797, 76785.515625], [151.111618, 22911.302734], [153.367386, 11452.592773], [157.101196, 12593.382812], [158.080597, 20426.267578], [159.116516, 71187.007812], [161.132217, 60284.390625], [163.111908, 21961.640625], [163.147995, 38181.800781], [173.132141, 32360.025391], [175.147888, 24110.681641], [177.126633, 72283.25], [183.212692, 12991.972656], [185.132797, 26582.103516], [187.147583, 40348.269531], [189.16362, 26221.269531], [191.142914, 33449.460938], [199.148148, 28662.789062], [201.163712, 34712.695312], [203.179306, 17898.054688], [213.163834, 36556.5625], [215.179779, 14988.34668], [217.194199, 17030.455078], [227.179153, 26767.943359], [231.174484, 22743.130859], [241.195282, 34061.585938], [245.190048, 13975.158203], [265.198151, 11677.962891], [323.271118, 72609.492188], [339.711975, 11417.732422], [341.284119, 71090.882812], [372.694336, 11254.703125], [398.305115, 38294.878906], [416.315948, 19830.833984], [433.342865, 21372.449219], [459.318939, 17890.822266], [544.336243, 31695.978516], [545.392944, 25389.244141], [562.353333, 58811.285156], [562.421021, 1239129.625], [563.422302, 33805.914062]], "ms2_explained_intensity": 0.618}, {"metadata": {"COMPOUND_NAME": "Lysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "562.421000", "EXACTMASS": "561.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O5/c1-20(7-12-28(36)34-19-29(37)38)24-10-11-25-23-9-8-21-18-22(35-27(30(39)40)6-4-5-17-33)13-15-31(21,2)26(23)14-16-32(24,25)3/h20-27,35H,4-19,33H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357792", "EXTRACTSCAN": "704", "SCANS": "364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "364", "INCHIAUX": "QRLUWJZAYMBHEP-DWRAQKJDSA-N", "FORMULA": "C32H55N3O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03e9-4910050000-a231903846563d703e32"}, "peaks": [[50.023369, 14650.696289], [50.488281, 15541.147461], [51.787048, 13954.013672], [52.005459, 17869.388672], [60.899948, 18024.910156], [62.491089, 170358.78125], [62.890049, 18724.785156], [67.054947, 42205.890625], [69.070503, 33434.828125], [72.131058, 18157.955078], [72.156036, 21205.841797], [73.732964, 18441.048828], [76.03997, 206193.046875], [79.054817, 31500.71875], [81.07045, 188869.65625], [83.085991, 53436.9375], [84.081337, 1344101.0], [85.065269, 32401.853516], [91.05481, 39091.15625], [92.553612, 142235.375], [93.070152, 144369.515625], [95.085983, 220509.859375], [97.692108, 19927.046875], [102.436348, 19727.238281], [105.070099, 88533.53125], [107.085823, 280921.75], [109.101349, 216199.40625], [111.080643, 28196.269531], [112.076118, 21651.560547], [117.07045, 23930.462891], [119.085571, 129779.414062], [121.10128, 271857.25], [123.080803, 20652.207031], [123.116928, 62914.628906], [125.095993, 22049.984375], [129.102264, 88556.3125], [130.086227, 1203284.0], [131.007324, 20070.310547], [131.085358, 76792.578125], [133.101105, 127641.328125], [135.116791, 298051.15625], [137.096329, 38607.871094], [143.085556, 49982.976562], [145.101196, 115992.40625], [147.112549, 712502.125], [147.127945, 38770.816406], [149.095947, 48804.375], [149.132355, 207895.796875], [150.330353, 24051.083984], [151.111542, 62388.503906], [157.100662, 29123.75], [158.081345, 76175.28125], [159.116669, 185831.765625], [161.131638, 145863.59375], [163.111542, 77778.375], [163.148071, 152726.03125], [165.126678, 20840.912109], [171.116333, 37024.1875], [173.131821, 98804.96875], [175.148041, 71149.710938], [177.127151, 256033.421875], [177.16362, 57062.3125], [185.13295, 32915.058594], [187.147415, 103873.96875], [189.163696, 124972.140625], [189.178757, 22375.726562], [191.14296, 62747.671875], [199.148224, 59508.195312], [201.163834, 79338.1875], [203.180023, 83378.476562], [205.158401, 48786.554688], [213.163605, 88509.015625], [215.180344, 35181.550781], [217.160706, 27593.908203], [217.194733, 47090.183594], [219.17305, 26497.462891], [226.144241, 31881.726562], [227.179153, 74912.421875], [231.174316, 48413.417969], [233.188812, 24842.947266], [241.195801, 51980.609375], [243.211502, 25886.234375], [254.174988, 23869.068359], [259.204773, 24457.605469], [267.211548, 24387.869141], [323.272858, 242402.078125], [341.282532, 155778.5], [371.103027, 21742.486328], [399.38147, 23395.685547], [416.316345, 97645.570312], [544.411316, 64480.535156], [545.395813, 33207.261719], [562.420654, 3295064.25], [563.4198, 118382.867188], [572.316528, 24054.535156]], "ms2_explained_intensity": 0.6999}, {"metadata": {"COMPOUND_NAME": "Methionine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.367000", "EXACTMASS": "564.36", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H52N2O5S/c1-19(5-10-27(34)32-18-28(35)36)23-8-9-24-22-7-6-20-17-21(33-26(29(37)38)13-16-39-4)11-14-30(20,2)25(22)12-15-31(23,24)3/h19-26,33H,5-18H2,1-4H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357793", "EXTRACTSCAN": "705", "SCANS": "365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "365", "FORMULA": "C31H52N2O5S", "INCHIAUX": "BCOKFNWLQIUROR-HMXCLYQRSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0gb9-2910020000-a6a1fb06c593e3410016"}, "peaks": [[52.161221, 41292.292969], [55.055019, 86438.484375], [56.05019, 209717.0625], [62.13435, 42434.761719], [62.818401, 246599.59375], [67.054848, 176400.40625], [69.070396, 73306.15625], [73.011108, 88901.203125], [76.035637, 52750.589844], [76.03994, 766315.25], [79.054649, 162704.328125], [81.070557, 651580.25], [83.086037, 192121.296875], [90.03772, 1998669.875], [91.054848, 128975.75], [92.552994, 229227.640625], [93.070389, 397187.0625], [93.73632, 46202.570312], [95.085983, 706082.25], [97.101784, 55128.535156], [100.02198, 545956.6875], [104.053352, 73825.085938], [105.070518, 308072.53125], [107.085716, 924030.3125], [109.101547, 547604.0625], [111.080383, 59488.074219], [112.075943, 77285.476562], [117.070358, 87877.90625], [118.032227, 775971.125], [119.085747, 343159.15625], [121.101334, 824135.875], [122.525963, 48136.816406], [123.116966, 205320.5], [131.085419, 225753.046875], [132.047714, 861661.0625], [133.031662, 116649.28125], [133.101105, 706814.125], [135.116714, 968590.375], [137.095795, 106442.226562], [138.09137, 101017.734375], [143.085617, 110243.28125], [145.101059, 503439.6875], [147.116486, 563581.375], [149.096237, 97469.929688], [149.132507, 750596.625], [150.046005, 106806.617188], [150.058273, 3200981.0], [151.111877, 184834.78125], [151.940155, 51000.4375], [153.403778, 45562.132812], [157.101074, 164890.40625], [158.081238, 338192.28125], [159.116776, 709673.75], [161.132294, 501942.75], [163.111572, 297337.15625], [163.147797, 382455.75], [165.127335, 168769.359375], [171.116547, 125510.554688], [172.096512, 119319.09375], [173.132019, 330019.25], [175.14798, 289906.5], [177.127243, 719469.0625], [177.16304, 234324.609375], [185.132385, 190977.0], [187.148056, 316732.4375], [189.163467, 330729.0], [191.142975, 227792.375], [199.148712, 160341.71875], [201.163193, 241635.234375], [203.17981, 216698.390625], [205.15831, 121975.0], [213.163574, 303067.09375], [215.179611, 222025.203125], [217.158371, 66452.859375], [217.195145, 155320.953125], [219.174561, 85501.054688], [226.144028, 90496.640625], [227.178986, 293084.125], [229.194977, 78574.664062], [231.174362, 124735.078125], [231.20961, 58045.296875], [238.144257, 67029.03125], [240.159042, 137341.421875], [241.194244, 241408.75], [245.188858, 60635.109375], [252.159653, 153581.578125], [252.362213, 55739.007812], [253.19397, 64844.171875], [254.173569, 65946.117188], [259.203674, 96529.429688], [266.174683, 75074.601562], [267.211395, 57077.375], [280.191528, 68989.398438], [299.273621, 75140.59375], [323.273102, 1045784.4375], [341.28302, 884824.5], [398.3078, 62717.597656], [416.315979, 674112.125], [565.274841, 125497.328125], [565.366333, 5042395.0], [566.369446, 113222.179688], [586.586914, 57961.285156]], "ms2_explained_intensity": 0.8234}, {"metadata": {"COMPOUND_NAME": "Methionine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.366000", "EXACTMASS": "564.36", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H52N2O5S/c1-19(5-10-27(34)32-18-28(35)36)23-8-9-24-22-7-6-20-17-21(33-26(29(37)38)13-16-39-4)11-14-30(20,2)25(22)12-15-31(23,24)3/h19-26,33H,5-18H2,1-4H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357794", "EXTRACTSCAN": "706", "SCANS": "366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "366", "FORMULA": "C31H52N2O5S", "INCHIAUX": "BCOKFNWLQIUROR-HMXCLYQRSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-3911040000-ce5e07d7bb1cf1d79a76"}, "peaks": [[52.02034, 205965.984375], [55.054939, 420331.34375], [56.050171, 601992.125], [59.615231, 203063.515625], [62.8148, 561455.125], [62.81831, 2682452.25], [67.054718, 871615.4375], [69.070374, 567998.5625], [71.615494, 222760.890625], [73.011253, 312117.9375], [74.495522, 216056.453125], [75.126228, 213411.515625], [76.039948, 4684000.0], [79.054626, 838364.625], [81.070427, 2877495.0], [83.085739, 1087234.375], [85.0653, 320793.28125], [88.927971, 224311.421875], [90.037643, 7956116.0], [91.05455, 784481.3125], [92.550056, 1630385.75], [92.556259, 506173.21875], [93.070343, 2831777.25], [95.085861, 4588622.0], [97.635536, 252373.140625], [100.021889, 2005097.125], [100.660622, 223211.296875], [105.070259, 1986917.875], [107.085739, 4093024.25], [109.101357, 3213897.75], [111.080193, 561347.5625], [112.075401, 315910.4375], [116.139732, 222544.171875], [117.069901, 232838.078125], [118.032066, 2906266.25], [119.085381, 2245745.0], [121.101334, 4588584.0], [123.080704, 529954.6875], [123.117188, 1272681.0], [125.096313, 322318.09375], [130.949173, 231393.8125], [131.085251, 1011089.5], [131.977951, 250397.9375], [132.047607, 3551955.75], [133.100952, 3454300.0], [135.116669, 5985291.5], [137.095825, 736885.625], [138.090942, 439884.59375], [143.085159, 421462.03125], [145.101135, 2420535.75], [147.116608, 3317117.5], [149.095306, 718301.125], [149.132278, 4343476.5], [150.058121, 13516808.0], [151.111588, 1155616.75], [157.101044, 1055459.375], [158.080658, 2346238.0], [159.116714, 3521109.0], [161.132248, 2785223.5], [163.111572, 1720491.75], [163.147903, 2851898.25], [165.127121, 786899.5], [171.116791, 708566.9375], [172.096588, 797455.625], [173.132324, 1665895.125], [175.147797, 1620098.75], [177.127045, 4370170.5], [177.163193, 1195684.875], [179.142929, 325215.84375], [184.096939, 527894.75], [185.132126, 1091690.75], [187.147629, 2389151.5], [189.163132, 2114994.0], [191.142731, 1622815.625], [199.147614, 1518376.625], [201.163589, 1646802.75], [203.142258, 495278.4375], [203.178909, 1569656.125], [205.158401, 781983.1875], [212.129089, 324302.25], [213.163467, 2132639.25], [215.178909, 1442180.125], [217.15799, 599348.75], [217.19458, 1085611.25], [226.14357, 512559.40625], [227.179703, 1885659.75], [229.195602, 587158.6875], [231.174225, 606995.5], [231.210541, 417707.375], [233.189346, 417925.0], [240.158081, 460741.375], [241.193741, 1656104.0], [243.210342, 636002.8125], [245.190521, 430072.78125], [245.224838, 404044.5], [252.159195, 672441.0625], [259.20578, 692775.875], [266.175049, 401277.03125], [267.210358, 490807.6875], [280.19101, 311445.375], [323.272644, 5696873.0], [334.238953, 528316.75], [341.283173, 5018024.5], [345.125366, 241876.265625], [416.314972, 3161617.25], [565.365845, 50638044.0], [565.551331, 355497.46875], [566.371155, 1249164.125], [577.907166, 291939.375]], "ms2_explained_intensity": 0.728}, {"metadata": {"COMPOUND_NAME": "Methionine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "587.349000", "EXACTMASS": "564.36", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H52N2O5S/c1-19(5-10-27(34)32-18-28(35)36)23-8-9-24-22-7-6-20-17-21(33-26(29(37)38)13-16-39-4)11-14-30(20,2)25(22)12-15-31(23,24)3/h19-26,33H,5-18H2,1-4H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357795", "EXTRACTSCAN": "707", "SCANS": "367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "367", "FORMULA": "C31H52N2O5S", "INCHIAUX": "BCOKFNWLQIUROR-HMXCLYQRSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000i-1000190000-c78782b503044d53e66b"}, "peaks": [[51.300911, 2427.981934], [63.778172, 2638.219238], [65.260811, 15682.520508], [65.830544, 2489.845215], [75.696411, 2549.753418], [84.509789, 2585.198242], [92.550194, 25912.429688], [92.556374, 3514.188721], [98.021294, 3531.289795], [127.018707, 7269.960449], [130.065262, 5460.563965], [155.013474, 15303.044922], [172.040604, 5712.910645], [202.085403, 5070.294434], [289.684753, 3133.064209], [438.299286, 7878.545898], [455.324829, 19495.994141], [493.338623, 18896.058594], [509.94632, 3851.026611], [512.316956, 12415.875977], [555.32428, 16688.533203], [569.330933, 5339.797852], [587.348083, 300779.9375], [588.343262, 5182.42041]], "ms2_explained_intensity": 0.2462}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "548.405000", "EXACTMASS": "547.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N3O5/c1-19(6-11-27(35)34-18-28(36)37)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(32)29(38)39)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26,33H,4-18,32H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357796", "EXTRACTSCAN": "708", "SCANS": "368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "368", "INCHIAUX": "JCFAFEQYVWAJII-HCGYVMMSSA-N", "FORMULA": "C31H53N3O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-3810090000-8e044de3a9be9b772ba7"}, "peaks": [[52.039261, 35592.71875], [55.05481, 45145.875], [60.933819, 466819.40625], [66.069656, 37159.242188], [67.055031, 60666.585938], [70.062141, 69158.9375], [70.065849, 1554112.25], [72.369232, 47198.519531], [76.039993, 409586.3125], [79.054626, 55822.789062], [81.070374, 263323.96875], [83.085953, 80607.140625], [88.773666, 42488.324219], [91.054703, 43658.394531], [92.548683, 118787.671875], [92.555077, 131818.140625], [93.070381, 206833.296875], [95.085968, 391094.5625], [105.07029, 165377.015625], [107.08596, 330190.5], [109.101303, 264760.6875], [111.080254, 38522.246094], [112.07576, 40337.867188], [115.0868, 332468.25], [116.07074, 2198651.75], [119.085381, 184607.703125], [121.101143, 446080.5625], [123.117081, 78574.148438], [131.085876, 68371.507812], [133.060959, 100321.765625], [133.10112, 243210.84375], [134.840897, 39265.695312], [135.116791, 462275.25], [137.097244, 60019.527344], [140.916748, 47238.519531], [143.086411, 44670.171875], [145.101334, 175570.03125], [147.116821, 330974.03125], [149.132324, 315159.78125], [151.111588, 124726.390625], [157.100708, 65596.179688], [158.081146, 115675.195312], [159.116425, 360508.84375], [161.132355, 210113.671875], [163.111542, 145568.96875], [163.148254, 161894.984375], [171.116562, 81977.09375], [173.132721, 85531.804688], [175.147415, 66399.273438], [177.127075, 322773.15625], [177.162537, 64236.089844], [178.224396, 40139.855469], [179.143539, 47329.789062], [187.14801, 198796.40625], [189.163727, 120618.421875], [191.143494, 89948.828125], [199.147751, 62055.277344], [201.163406, 128748.460938], [203.180069, 80561.921875], [213.163971, 179946.890625], [215.179016, 105641.6875], [217.194595, 50232.722656], [226.143112, 55390.796875], [227.178741, 71208.320312], [229.196625, 54241.898438], [234.058517, 49768.5625], [240.156921, 43149.71875], [241.195038, 57723.996094], [243.210464, 55983.84375], [255.209412, 51693.1875], [267.43631, 43354.140625], [323.272919, 416770.71875], [341.283325, 418194.8125], [398.304901, 164081.8125], [416.31488, 284130.21875], [433.341797, 601486.1875], [530.397522, 258786.96875], [531.379639, 392436.9375], [548.405334, 8238742.5], [549.411133, 344852.96875]], "ms2_explained_intensity": 0.5331}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "548.406000", "EXACTMASS": "547.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N3O5/c1-19(6-11-27(35)34-18-28(36)37)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(32)29(38)39)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26,33H,4-18,32H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357797", "EXTRACTSCAN": "709", "SCANS": "369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "369", "INCHIAUX": "JCFAFEQYVWAJII-HCGYVMMSSA-N", "FORMULA": "C31H53N3O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00kb-3910060000-8fbb8f6c399d0b221017"}, "peaks": [[50.294991, 13644.925781], [53.377178, 12988.130859], [55.054951, 45543.875], [55.259201, 14520.452148], [58.932499, 25739.007812], [59.041779, 37778.109375], [60.009941, 14875.594727], [60.930519, 33984.960938], [60.933811, 334009.84375], [61.507038, 16271.068359], [67.055061, 109123.0], [69.070442, 41369.253906], [70.065842, 2099092.0], [70.069199, 26270.96875], [76.039978, 447805.71875], [79.054649, 76260.046875], [79.610764, 16178.092773], [81.070457, 354774.78125], [83.086113, 100006.851562], [85.065453, 25556.796875], [91.041679, 16867.677734], [91.054497, 53398.792969], [92.547951, 56254.972656], [92.554443, 89324.148438], [93.070381, 283372.3125], [95.08033, 32139.636719], [95.08596, 435516.8125], [95.091087, 12654.901367], [97.065491, 19479.337891], [97.076332, 40222.128906], [97.101463, 35449.765625], [97.707657, 19132.322266], [105.070221, 157494.28125], [107.085747, 409488.03125], [109.101471, 383679.21875], [111.080658, 36905.398438], [111.899452, 19062.787109], [112.075867, 36550.199219], [115.086777, 1069277.75], [116.070763, 2728775.25], [119.085548, 250038.703125], [120.338783, 19757.355469], [121.101257, 504559.4375], [123.080528, 42740.566406], [123.116943, 102568.210938], [125.096008, 35496.996094], [131.085617, 125558.679688], [133.098648, 372279.1875], [135.079987, 22826.552734], [135.11673, 628415.375], [137.096603, 59846.410156], [137.132599, 25732.404297], [138.090866, 20480.070312], [139.121796, 17304.119141], [143.085449, 49092.976562], [145.101135, 237469.46875], [147.11673, 298927.6875], [149.095795, 67734.078125], [149.13237, 385031.25], [151.111771, 72717.34375], [157.100754, 82770.84375], [158.08107, 185629.625], [159.116608, 328043.09375], [160.117966, 17876.935547], [161.132324, 229697.0625], [163.111359, 144376.078125], [163.147781, 214831.90625], [165.127518, 52251.433594], [171.11676, 69313.421875], [172.096497, 43749.78125], [173.131958, 174909.953125], [175.110886, 29185.666016], [175.147888, 182693.53125], [177.127274, 386884.21875], [177.163452, 102022.804688], [179.14299, 33845.683594], [184.095993, 30346.337891], [185.132584, 70470.195312], [187.147949, 200008.859375], [189.163727, 141861.984375], [191.142517, 145115.90625], [191.179382, 21605.488281], [198.113525, 18265.574219], [199.147079, 94741.023438], [201.164368, 116891.828125], [203.17868, 117121.867188], [205.158829, 52843.761719], [212.128754, 18507.398438], [213.163651, 227528.53125], [215.179413, 130739.59375], [217.159622, 24764.90625], [217.195114, 66647.351562], [219.174194, 46851.265625], [227.178772, 150369.171875], [229.195572, 42447.421875], [231.174957, 69608.195312], [231.211075, 28440.080078], [233.190262, 23840.679688], [238.143265, 21562.582031], [240.159042, 47697.28125], [241.195419, 119764.835938], [243.210602, 54698.59375], [245.190186, 51298.9375], [252.159653, 38136.148438], [253.193588, 20542.265625], [254.175369, 32601.013672], [259.205719, 26978.994141], [266.174988, 26321.775391], [267.211487, 27705.199219], [280.192322, 31657.169922], [294.207062, 38821.496094], [306.206329, 26639.347656], [320.221588, 23197.431641], [323.272949, 449085.375], [341.283478, 388074.0625], [368.921967, 19334.654297], [416.315247, 354596.375], [433.343079, 65425.398438], [463.813965, 22069.412109], [530.39447, 569265.8125], [531.379395, 625463.1875], [548.40509, 6275438.5], [549.408447, 174623.859375]], "ms2_explained_intensity": 0.629}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "548.405000", "EXACTMASS": "547.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N3O5/c1-19(6-11-27(35)33-18-28(36)37)23-9-10-24-22-8-7-20-17-21(34-26(29(38)39)5-4-16-32)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26,34H,4-18,32H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357798", "EXTRACTSCAN": "710", "SCANS": "370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "370", "INCHIAUX": "SREIDMASKZQTJI-HCGYVMMSSA-N", "FORMULA": "C31H53N3O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-3810090000-8e044de3a9be9b772ba7"}, "peaks": [[52.039261, 35592.71875], [55.05481, 45145.875], [60.933819, 466819.40625], [66.069656, 37159.242188], [67.055031, 60666.585938], [70.062141, 69158.9375], [70.065849, 1554112.25], [72.369232, 47198.519531], [76.039993, 409586.3125], [79.054626, 55822.789062], [81.070374, 263323.96875], [83.085953, 80607.140625], [88.773666, 42488.324219], [91.054703, 43658.394531], [92.548683, 118787.671875], [92.555077, 131818.140625], [93.070381, 206833.296875], [95.085968, 391094.5625], [105.07029, 165377.015625], [107.08596, 330190.5], [109.101303, 264760.6875], [111.080254, 38522.246094], [112.07576, 40337.867188], [115.0868, 332468.25], [116.07074, 2198651.75], [119.085381, 184607.703125], [121.101143, 446080.5625], [123.117081, 78574.148438], [131.085876, 68371.507812], [133.060959, 100321.765625], [133.10112, 243210.84375], [134.840897, 39265.695312], [135.116791, 462275.25], [137.097244, 60019.527344], [140.916748, 47238.519531], [143.086411, 44670.171875], [145.101334, 175570.03125], [147.116821, 330974.03125], [149.132324, 315159.78125], [151.111588, 124726.390625], [157.100708, 65596.179688], [158.081146, 115675.195312], [159.116425, 360508.84375], [161.132355, 210113.671875], [163.111542, 145568.96875], [163.148254, 161894.984375], [171.116562, 81977.09375], [173.132721, 85531.804688], [175.147415, 66399.273438], [177.127075, 322773.15625], [177.162537, 64236.089844], [178.224396, 40139.855469], [179.143539, 47329.789062], [187.14801, 198796.40625], [189.163727, 120618.421875], [191.143494, 89948.828125], [199.147751, 62055.277344], [201.163406, 128748.460938], [203.180069, 80561.921875], [213.163971, 179946.890625], [215.179016, 105641.6875], [217.194595, 50232.722656], [226.143112, 55390.796875], [227.178741, 71208.320312], [229.196625, 54241.898438], [234.058517, 49768.5625], [240.156921, 43149.71875], [241.195038, 57723.996094], [243.210464, 55983.84375], [255.209412, 51693.1875], [267.43631, 43354.140625], [323.272919, 416770.71875], [341.283325, 418194.8125], [398.304901, 164081.8125], [416.31488, 284130.21875], [433.341797, 601486.1875], [530.397522, 258786.96875], [531.379639, 392436.9375], [548.405334, 8238742.5], [549.411133, 344852.96875]], "ms2_explained_intensity": 0.5331}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "548.406000", "EXACTMASS": "547.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N3O5/c1-19(6-11-27(35)33-18-28(36)37)23-9-10-24-22-8-7-20-17-21(34-26(29(38)39)5-4-16-32)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26,34H,4-18,32H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357799", "EXTRACTSCAN": "711", "SCANS": "371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "371", "INCHIAUX": "SREIDMASKZQTJI-HCGYVMMSSA-N", "FORMULA": "C31H53N3O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00kb-3910060000-8fbb8f6c399d0b221017"}, "peaks": [[50.294991, 13644.925781], [53.377178, 12988.130859], [55.054951, 45543.875], [55.259201, 14520.452148], [58.932499, 25739.007812], [59.041779, 37778.109375], [60.009941, 14875.594727], [60.930519, 33984.960938], [60.933811, 334009.84375], [61.507038, 16271.068359], [67.055061, 109123.0], [69.070442, 41369.253906], [70.065842, 2099092.0], [70.069199, 26270.96875], [76.039978, 447805.71875], [79.054649, 76260.046875], [79.610764, 16178.092773], [81.070457, 354774.78125], [83.086113, 100006.851562], [85.065453, 25556.796875], [91.041679, 16867.677734], [91.054497, 53398.792969], [92.547951, 56254.972656], [92.554443, 89324.148438], [93.070381, 283372.3125], [95.08033, 32139.636719], [95.08596, 435516.8125], [95.091087, 12654.901367], [97.065491, 19479.337891], [97.076332, 40222.128906], [97.101463, 35449.765625], [97.707657, 19132.322266], [105.070221, 157494.28125], [107.085747, 409488.03125], [109.101471, 383679.21875], [111.080658, 36905.398438], [111.899452, 19062.787109], [112.075867, 36550.199219], [115.086777, 1069277.75], [116.070763, 2728775.25], [119.085548, 250038.703125], [120.338783, 19757.355469], [121.101257, 504559.4375], [123.080528, 42740.566406], [123.116943, 102568.210938], [125.096008, 35496.996094], [131.085617, 125558.679688], [133.098648, 372279.1875], [135.079987, 22826.552734], [135.11673, 628415.375], [137.096603, 59846.410156], [137.132599, 25732.404297], [138.090866, 20480.070312], [139.121796, 17304.119141], [143.085449, 49092.976562], [145.101135, 237469.46875], [147.11673, 298927.6875], [149.095795, 67734.078125], [149.13237, 385031.25], [151.111771, 72717.34375], [157.100754, 82770.84375], [158.08107, 185629.625], [159.116608, 328043.09375], [160.117966, 17876.935547], [161.132324, 229697.0625], [163.111359, 144376.078125], [163.147781, 214831.90625], [165.127518, 52251.433594], [171.11676, 69313.421875], [172.096497, 43749.78125], [173.131958, 174909.953125], [175.110886, 29185.666016], [175.147888, 182693.53125], [177.127274, 386884.21875], [177.163452, 102022.804688], [179.14299, 33845.683594], [184.095993, 30346.337891], [185.132584, 70470.195312], [187.147949, 200008.859375], [189.163727, 141861.984375], [191.142517, 145115.90625], [191.179382, 21605.488281], [198.113525, 18265.574219], [199.147079, 94741.023438], [201.164368, 116891.828125], [203.17868, 117121.867188], [205.158829, 52843.761719], [212.128754, 18507.398438], [213.163651, 227528.53125], [215.179413, 130739.59375], [217.159622, 24764.90625], [217.195114, 66647.351562], [219.174194, 46851.265625], [227.178772, 150369.171875], [229.195572, 42447.421875], [231.174957, 69608.195312], [231.211075, 28440.080078], [233.190262, 23840.679688], [238.143265, 21562.582031], [240.159042, 47697.28125], [241.195419, 119764.835938], [243.210602, 54698.59375], [245.190186, 51298.9375], [252.159653, 38136.148438], [253.193588, 20542.265625], [254.175369, 32601.013672], [259.205719, 26978.994141], [266.174988, 26321.775391], [267.211487, 27705.199219], [280.192322, 31657.169922], [294.207062, 38821.496094], [306.206329, 26639.347656], [320.221588, 23197.431641], [323.272949, 449085.375], [341.283478, 388074.0625], [368.921967, 19334.654297], [416.315247, 354596.375], [433.343079, 65425.398438], [463.813965, 22069.412109], [530.39447, 569265.8125], [531.379395, 625463.1875], [548.40509, 6275438.5], [549.408447, 174623.859375]], "ms2_explained_intensity": 0.629}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "581.394000", "EXACTMASS": "580.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O5/c1-22(9-14-31(38)36-21-32(39)40)27-12-13-28-26-11-10-24-20-25(15-17-34(24,2)29(26)16-18-35(27,28)3)37-30(33(41)42)19-23-7-5-4-6-8-23/h4-8,22,24-30,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,24-,25?,26+,27-,28+,29+,30?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357800", "EXTRACTSCAN": "712", "SCANS": "372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "372", "FORMULA": "C35H52N2O5", "INCHIAUX": "RSXBVNVBZCQBGR-GFSLYYQPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00yi-1910010000-16ee06fdc0b13f14ed1f"}, "peaks": [[50.926418, 73742.398438], [55.055, 94036.351562], [64.599251, 438270.0], [67.054832, 262774.3125], [69.070221, 97048.179688], [75.637787, 80366.890625], [76.039917, 1303454.375], [78.986153, 88281.210938], [79.054626, 269292.65625], [81.070503, 952282.375], [83.086082, 146796.9375], [91.054733, 266827.84375], [91.421066, 75457.210938], [92.549751, 550399.875], [92.555992, 198490.96875], [93.070259, 843924.9375], [95.085876, 1012188.125], [103.054367, 290928.71875], [105.070084, 621534.3125], [107.049522, 133313.203125], [107.085762, 1262358.375], [109.101463, 1040191.9375], [111.080383, 123645.71875], [117.069847, 99095.421875], [119.085899, 605743.3125], [120.080856, 8828108.0], [120.093437, 126281.015625], [121.101196, 1238945.125], [121.10923, 120833.851562], [123.080719, 170719.8125], [123.116707, 378157.53125], [129.069473, 80835.703125], [131.049026, 317496.34375], [131.085449, 363779.875], [133.101151, 683753.5625], [135.11673, 1418925.5], [137.0961, 150734.875], [137.13237, 93065.046875], [143.085358, 128645.3125], [145.101135, 661772.625], [147.116547, 914032.5625], [149.05957, 294809.15625], [149.095932, 160002.21875], [149.132355, 1066436.5], [151.111786, 255347.984375], [157.101105, 268681.875], [158.080994, 576404.625], [159.116287, 794284.75], [161.132462, 647991.9375], [163.111725, 419121.5], [163.147903, 672440.25], [165.127029, 222694.8125], [166.071701, 177910.90625], [166.086014, 6778652.0], [166.100479, 187788.703125], [171.116699, 315875.6875], [172.096588, 156891.78125], [173.131989, 417548.84375], [175.147659, 451829.03125], [177.12709, 1082589.5], [177.163498, 359163.96875], [185.13266, 290840.0625], [187.148392, 432255.3125], [189.163864, 414231.71875], [191.142654, 300741.6875], [199.148163, 226151.4375], [201.163864, 362240.03125], [203.178741, 411926.28125], [205.159302, 135959.265625], [213.163391, 635527.125], [215.178925, 289848.6875], [217.157974, 110907.953125], [217.196045, 225053.46875], [218.360992, 76228.578125], [219.174164, 94072.226562], [226.143143, 187927.34375], [227.179443, 358946.5], [229.195282, 200303.015625], [231.172882, 202101.09375], [231.210098, 178392.59375], [238.142471, 103169.007812], [240.158661, 222686.171875], [241.195251, 359347.625], [243.211319, 116600.171875], [245.190002, 123531.984375], [252.159164, 261779.0625], [266.174011, 226802.625], [280.190002, 127482.140625], [294.206024, 111321.578125], [306.206604, 100953.640625], [313.290527, 89383.070312], [323.2724, 1911624.75], [334.23645, 117002.859375], [341.28299, 1705285.375], [416.315643, 1553392.875], [466.178711, 88512.539062], [581.394043, 7779943.0]], "ms2_explained_intensity": 0.8457}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "581.395000", "EXACTMASS": "580.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O5/c1-22(9-14-31(38)36-21-32(39)40)27-12-13-28-26-11-10-24-20-25(15-17-34(24,2)29(26)16-18-35(27,28)3)37-30(33(41)42)19-23-7-5-4-6-8-23/h4-8,22,24-30,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,24-,25?,26+,27-,28+,29+,30?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357801", "EXTRACTSCAN": "713", "SCANS": "373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "373", "FORMULA": "C35H52N2O5", "INCHIAUX": "RSXBVNVBZCQBGR-GFSLYYQPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00si-2910030000-b4f0a4b3ad57201123ad"}, "peaks": [[50.549629, 38772.34375], [54.901779, 36592.699219], [55.055069, 53235.550781], [64.599228, 201389.140625], [67.054703, 78138.773438], [69.07019, 50292.214844], [69.461678, 47174.226562], [76.039993, 433981.09375], [79.055008, 79182.851562], [81.070503, 256781.03125], [82.321533, 41693.761719], [83.085854, 141719.1875], [87.684601, 41435.710938], [90.217789, 54883.179688], [92.552383, 331587.21875], [93.070282, 229858.78125], [95.085899, 411759.8125], [103.054512, 94938.0625], [105.070168, 154414.25], [107.085716, 387880.125], [109.101448, 195168.84375], [110.166512, 44342.507812], [112.076019, 58725.089844], [115.669083, 53012.359375], [119.085487, 248133.328125], [119.291191, 44070.664062], [120.080833, 1847471.375], [121.101341, 368132.71875], [123.116608, 88684.085938], [131.085281, 117493.40625], [133.10112, 307142.3125], [135.080307, 51401.179688], [135.11676, 485866.125], [145.100983, 245702.8125], [147.11618, 261876.375], [149.132202, 279678.1875], [151.111267, 142775.203125], [157.101471, 92331.679688], [158.081345, 144016.421875], [159.116348, 334960.5625], [161.132172, 182781.390625], [163.111435, 106549.492188], [163.147491, 253929.109375], [166.071625, 62334.273438], [166.085983, 1693789.625], [171.116333, 87222.453125], [173.132538, 148070.578125], [175.147263, 102872.695312], [177.127121, 361990.3125], [177.163483, 118375.179688], [185.132706, 57734.9375], [187.148407, 158083.5625], [189.128036, 48418.25], [189.164062, 195399.296875], [191.142624, 137189.59375], [199.147446, 68989.148438], [201.16391, 97343.601562], [203.179153, 114931.46875], [205.158035, 54991.4375], [213.163101, 268931.46875], [215.178619, 88161.898438], [217.159897, 47267.335938], [217.194931, 82678.132812], [227.178329, 125702.226562], [229.196289, 66969.0625], [240.159103, 54432.324219], [241.194824, 123880.867188], [252.158325, 84816.742188], [254.175262, 50327.007812], [259.204651, 67239.289062], [294.065979, 54599.914062], [323.272888, 387565.15625], [341.282898, 412629.65625], [416.315826, 363092.0], [448.924438, 56197.523438], [460.159119, 56623.183594], [581.393921, 3386170.5], [582.401978, 70422.609375]], "ms2_explained_intensity": 0.7564}, {"metadata": {"COMPOUND_NAME": "Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "531.379000", "EXACTMASS": "530.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357802", "EXTRACTSCAN": "714", "SCANS": "374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "374", "FORMULA": "C31H50N2O5", "INCHIAUX": "NECFIDNKSQAEQJ-HCGYVMMSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-05ir-7810960000-931f557025595a22a773"}, "peaks": [[50.819679, 11679.776367], [59.042, 12409.645508], [67.054893, 4574.311523], [70.065773, 4694.381348], [72.04509, 8553.970703], [72.081367, 3700.876709], [74.097107, 342471.125], [74.100693, 3442.733643], [76.040207, 3858.278809], [81.070358, 9665.180664], [85.065514, 5067.053711], [86.060593, 3155.814453], [92.55191, 33858.804688], [93.070282, 8820.77832], [95.086014, 11516.230469], [97.065163, 4386.194824], [100.076027, 51344.898438], [105.070251, 15105.373047], [107.085953, 13414.774414], [109.064667, 3562.213867], [109.101303, 9257.779297], [111.08033, 3350.075439], [114.055023, 4487.570312], [115.16658, 2557.306152], [116.070877, 6965.44873], [119.085442, 15709.587891], [121.101227, 13169.104492], [123.116821, 7507.569824], [125.096573, 3832.594238], [128.106903, 7512.187012], [129.070679, 3697.067627], [130.065338, 6146.512695], [131.085449, 9707.767578], [133.100861, 14894.99707], [135.116562, 16603.710938], [139.690247, 2763.513916], [142.123077, 8118.504395], [143.085709, 9784.496094], [144.080856, 3678.989258], [145.101196, 18175.523438], [147.116852, 16044.136719], [149.132614, 5918.612305], [152.827377, 2964.878174], [155.084778, 3114.239014], [156.080826, 5044.761719], [156.138092, 63025.15625], [157.101166, 13065.835938], [158.060593, 5684.10791], [159.116669, 27611.902344], [160.075806, 4036.540771], [161.132278, 17909.347656], [170.15332, 7591.635254], [171.117004, 9559.166992], [173.107742, 6292.134277], [173.132202, 13337.780273], [174.091171, 10151.712891], [175.148682, 6344.588867], [177.128006, 7907.981445], [177.908478, 3120.793213], [182.153854, 6126.595215], [183.116074, 4061.341309], [185.13266, 13337.880859], [187.148285, 11394.806641], [189.127808, 3905.596191], [191.144562, 3645.259521], [196.170319, 3711.297363], [197.133224, 5818.08252], [199.1483, 12832.352539], [201.16333, 3920.5979], [209.132812, 5348.476562], [210.184464, 4762.963379], [211.148575, 5397.236816], [213.163849, 10463.223633], [224.201553, 8149.833496], [227.180008, 5440.122559], [236.200302, 5469.860352], [239.179535, 3802.963135], [250.216476, 5611.240234], [278.453979, 3137.549072], [288.230896, 3616.867188], [319.242157, 6577.421875], [332.293304, 3530.941162], [337.250916, 14397.099609], [355.263672, 7094.338867], [384.28949, 9795.166016], [400.362183, 3386.801514], [402.295868, 3622.469482], [410.341125, 27927.160156], [412.286011, 10336.457031], [414.37439, 4595.397949], [416.554138, 3213.188232], [428.290558, 4141.187012], [428.300507, 2366.002197], [428.351654, 174111.15625], [429.386505, 4764.054688], [430.295685, 6332.966309], [439.370911, 10345.810547], [441.382965, 8039.190918], [457.313965, 4545.768555], [457.377991, 244536.203125], [458.381287, 5240.184082], [485.374664, 24152.513672], [490.321381, 3755.318115], [503.383942, 51053.5625], [513.370911, 29299.761719], [531.380371, 287209.84375]], "ms2_explained_intensity": 0.6434}, {"metadata": {"COMPOUND_NAME": "Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "531.379000", "EXACTMASS": "530.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357803", "EXTRACTSCAN": "715", "SCANS": "375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "375", "FORMULA": "C31H50N2O5", "INCHIAUX": "NECFIDNKSQAEQJ-HCGYVMMSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001i-3910070000-11360092626f2c943188"}, "peaks": [[53.907459, 80423.742188], [55.055012, 207619.703125], [59.038769, 224151.453125], [59.041962, 2348735.0], [59.71302, 97275.015625], [67.055, 526195.75], [68.042542, 90429.4375], [68.256142, 99309.046875], [69.07058, 185584.796875], [70.065857, 4481675.5], [76.035629, 111585.539062], [76.039993, 2119194.25], [76.696732, 87581.21875], [77.398773, 104847.109375], [79.054787, 365233.5625], [81.070442, 1636729.375], [83.086128, 578274.6875], [91.054703, 309797.3125], [92.548187, 338383.5625], [92.554802, 384432.15625], [93.070358, 1487956.875], [95.080528, 114219.265625], [95.086037, 1999532.125], [97.065193, 147944.125], [97.101517, 155103.390625], [105.070297, 670847.75], [107.08577, 2363445.75], [109.101463, 1851211.875], [111.080727, 317228.53125], [112.075691, 223735.640625], [116.070793, 13319030.0], [117.069847, 134515.734375], [119.085617, 1184103.0], [121.101341, 2142239.25], [123.080513, 223765.84375], [123.117157, 598883.625], [125.095421, 192878.09375], [131.085495, 570224.375], [132.842255, 156062.546875], [133.101028, 1636046.75], [133.110016, 183058.375], [135.080841, 188109.09375], [135.11676, 2808033.75], [137.09613, 238853.15625], [137.13179, 139047.109375], [138.090927, 179821.859375], [143.085693, 290382.65625], [145.101013, 1102468.5], [147.116562, 1589164.375], [147.126953, 150308.546875], [149.096207, 337081.21875], [149.132431, 2113995.25], [150.985611, 113112.890625], [151.111328, 413595.0], [157.100998, 358917.71875], [158.081299, 744346.625], [159.116791, 1691735.75], [161.132233, 1386137.0], [163.111374, 1057853.125], [163.147751, 1374493.0], [165.127243, 306926.875], [171.116791, 419467.5], [172.096649, 273180.34375], [173.132294, 874471.3125], [175.147781, 720998.4375], [177.127106, 2382544.5], [177.163574, 481127.3125], [179.143463, 221752.328125], [184.096786, 151945.484375], [185.13237, 362889.53125], [187.147858, 898371.3125], [189.163452, 973116.3125], [191.142868, 619924.6875], [199.147873, 579819.4375], [201.164261, 664840.75], [203.179565, 597761.125], [205.157944, 205934.109375], [213.163589, 986522.8125], [215.179138, 617083.6875], [217.158401, 179337.546875], [217.193924, 230815.59375], [219.173111, 177772.796875], [227.179321, 499374.15625], [229.195251, 194960.21875], [230.929184, 107780.9375], [231.174103, 401578.78125], [240.159592, 128325.9375], [241.194702, 556435.875], [243.211517, 252923.96875], [245.190842, 207200.75], [252.159286, 254371.6875], [255.21167, 122801.617188], [257.227875, 123013.40625], [259.205994, 181409.390625], [273.664154, 126657.445312], [299.272461, 151941.203125], [323.27301, 1759722.75], [341.283112, 1198375.25], [409.598602, 117795.132812], [416.316528, 642979.125], [432.468109, 110999.65625], [456.347687, 708083.9375], [485.370605, 650675.9375], [487.37207, 130905.554688], [513.369019, 150564.65625], [531.378662, 43794916.0], [532.385498, 294214.65625]], "ms2_explained_intensity": 0.5672}, {"metadata": {"COMPOUND_NAME": "Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "531.379000", "EXACTMASS": "530.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357804", "EXTRACTSCAN": "716", "SCANS": "376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "376", "FORMULA": "C31H50N2O5", "INCHIAUX": "NECFIDNKSQAEQJ-HCGYVMMSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001i-3910050000-1e1ab57966fcd8df6332"}, "peaks": [[50.00029, 32520.314453], [53.039631, 43748.242188], [54.933411, 31050.898438], [55.01873, 41698.671875], [55.05513, 230206.796875], [55.057461, 34744.484375], [59.037048, 55391.136719], [59.03875, 245933.921875], [59.042049, 1625025.0], [63.527821, 37370.632812], [67.054947, 466905.59375], [69.070633, 235192.75], [70.065849, 6398615.5], [70.068993, 74909.273438], [76.035599, 89497.5], [76.03997, 1987376.0], [76.04335, 23028.523438], [77.81749, 40488.523438], [79.054863, 351939.03125], [81.070488, 1575968.125], [81.075417, 62884.667969], [83.049477, 43300.570312], [83.086037, 461271.1875], [85.065323, 120425.90625], [91.054512, 272621.3125], [92.55217, 199014.828125], [93.070396, 1032152.5], [93.075981, 83577.203125], [95.04969, 51914.070312], [95.079712, 57705.105469], [95.081352, 40990.183594], [95.085922, 1966412.375], [97.065102, 121298.96875], [97.101784, 133808.640625], [97.963203, 40191.792969], [105.070137, 869997.0625], [105.07695, 63544.003906], [107.078293, 43998.855469], [107.0858, 2052726.875], [109.065178, 155773.46875], [109.101387, 1591619.125], [109.108902, 66504.78125], [111.08062, 180278.546875], [112.076134, 165226.390625], [114.055191, 120058.09375], [116.054062, 93808.148438], [116.070763, 14883601.0], [116.087517, 53645.25], [117.070297, 126716.734375], [119.085587, 1119547.0], [121.094849, 48182.242188], [121.101273, 2226913.0], [121.110207, 73200.757812], [123.080353, 215414.96875], [123.116966, 505163.25], [125.096237, 109737.96875], [126.091293, 75324.132812], [127.579491, 44403.160156], [129.069626, 52161.890625], [131.085449, 515321.4375], [132.841995, 63806.652344], [133.101074, 1294908.125], [135.080597, 123027.257812], [135.106094, 64826.0625], [135.116699, 2346902.25], [137.095673, 214135.453125], [137.132233, 140791.546875], [138.091339, 173549.015625], [143.085632, 181731.875], [144.093262, 73858.648438], [145.10112, 910684.4375], [147.080505, 52269.136719], [147.116608, 1460491.125], [147.128326, 63057.0625], [149.095917, 208003.015625], [149.132263, 1798573.0], [151.111893, 354376.0625], [152.107361, 75928.023438], [156.065155, 95479.203125], [157.101166, 434130.5625], [158.081116, 840737.625], [159.1035, 80867.914062], [159.116638, 1626812.75], [161.132324, 1081848.5], [163.111542, 625080.125], [163.147842, 1133346.75], [165.127151, 284773.21875], [171.116699, 408241.0], [172.096878, 173528.40625], [173.132294, 865758.9375], [175.111771, 108764.726562], [175.148132, 560845.125], [177.115219, 32027.298828], [177.127167, 2023262.375], [177.162964, 425119.71875], [179.143265, 209194.515625], [184.097092, 194836.96875], [185.132431, 407535.9375], [186.112503, 147710.671875], [187.148224, 731234.0625], [189.127014, 102997.984375], [189.163559, 766596.875], [191.14267, 643754.125], [191.180145, 76252.851562], [193.158722, 73220.617188], [198.113037, 127307.164062], [199.147766, 344378.15625], [200.12912, 59898.066406], [201.163834, 550309.6875], [203.142853, 95473.015625], [203.179214, 476922.6875], [205.158707, 285873.25], [207.173737, 69220.773438], [210.112579, 45800.796875], [211.147903, 53635.277344], [212.128311, 131876.4375], [213.163467, 769102.375], [214.143204, 96494.882812], [215.179108, 448668.09375], [217.158875, 207124.140625], [217.194565, 420372.34375], [219.174286, 158465.09375], [224.128006, 64854.398438], [226.143372, 167740.265625], [227.178802, 622643.3125], [229.195465, 188172.796875], [231.174057, 359183.5], [231.210556, 183834.203125], [233.189758, 139776.09375], [238.143539, 120928.601562], [239.180878, 64158.703125], [240.159088, 165835.84375], [241.194382, 479801.5], [243.211029, 161017.4375], [245.189194, 302273.84375], [252.025314, 46391.359375], [252.158508, 285979.84375], [253.192902, 57181.371094], [254.176086, 107150.070312], [255.210251, 77403.601562], [259.20636, 122359.429688], [266.174835, 158488.265625], [267.210846, 107477.28125], [280.189575, 73084.203125], [281.226379, 84821.382812], [294.207306, 86121.085938], [297.257416, 52704.308594], [299.272949, 118192.976562], [306.206543, 118249.335938], [308.222198, 88481.546875], [320.22287, 119150.71875], [323.272339, 1663621.75], [334.234985, 74860.742188], [341.283295, 1411280.0], [341.325134, 87617.265625], [344.512177, 51110.710938], [416.315094, 804906.6875], [485.373016, 94261.054688], [531.378662, 30458922.0], [531.440674, 490172.9375], [531.506775, 166036.125], [531.546021, 207304.34375], [532.379761, 298550.78125]], "ms2_explained_intensity": 0.6211}, {"metadata": {"COMPOUND_NAME": "Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "531.379000", "EXACTMASS": "530.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357805", "EXTRACTSCAN": "717", "SCANS": "377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "377", "FORMULA": "C31H50N2O5", "INCHIAUX": "NECFIDNKSQAEQJ-HCGYVMMSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001i-4900170000-9a98393138c9859d86e5"}, "peaks": [[56.31197, 2346.145508], [59.039169, 5800.566406], [59.041969, 12888.220703], [62.521671, 2367.117188], [67.054802, 3035.671631], [70.065681, 3365.450195], [72.044907, 4734.990723], [74.097107, 75979.234375], [76.039757, 8677.65332], [77.214767, 3267.733887], [81.070412, 6609.733887], [84.044823, 2787.780029], [85.065163, 4635.442871], [91.054901, 2961.885498], [92.553123, 13951.673828], [93.070137, 10611.767578], [95.085938, 4513.138184], [98.061096, 3064.237549], [100.076103, 21853.830078], [104.071198, 4135.448242], [105.070084, 6427.084961], [105.706329, 2687.708496], [107.085617, 8859.583984], [109.101212, 7636.268555], [116.070732, 8582.447266], [119.085129, 6633.327637], [121.101418, 6274.430664], [123.117401, 2888.38916], [128.107162, 2998.053711], [130.064987, 7099.396973], [131.085678, 4022.052246], [132.101334, 19499.757812], [133.101135, 9480.118164], [135.116516, 10287.017578], [143.084641, 3189.022705], [145.100967, 10456.609375], [147.116638, 6899.071777], [149.132065, 6940.937012], [156.08078, 12235.720703], [156.138351, 12915.818359], [158.059967, 42109.222656], [158.15332, 3497.056396], [159.076691, 6898.054688], [159.116989, 8014.835449], [161.094666, 2913.942139], [161.132309, 9261.929688], [170.154739, 3497.919189], [171.11702, 6360.448242], [173.107758, 5541.871094], [173.132828, 4454.149414], [175.086807, 32962.789062], [175.147934, 3364.528076], [176.07077, 37106.996094], [187.148376, 3617.218018], [189.164093, 3589.905029], [199.148285, 4295.322754], [201.162582, 3748.379395], [203.180038, 3804.347412], [249.588989, 3286.912842], [341.282593, 6670.905273], [358.309906, 7411.405762], [416.316681, 6604.370605], [428.31546, 4095.062744], [459.356628, 6380.810059], [485.336456, 45203.449219], [487.383179, 3115.206543], [490.392151, 4832.680664], [499.359344, 5074.499023], [503.339844, 4044.148438], [531.376892, 299152.46875], [532.374756, 5435.504883]], "ms2_explained_intensity": 0.5241}, {"metadata": {"COMPOUND_NAME": "Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "553.362000", "EXACTMASS": "530.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357806", "EXTRACTSCAN": "718", "SCANS": "378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "378", "FORMULA": "C31H50N2O5", "INCHIAUX": "NECFIDNKSQAEQJ-HCGYVMMSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0udi-4610590000-4f392377c54dd70cffe2"}, "peaks": [[51.423481, 2196.417725], [51.704472, 2321.868896], [54.525261, 2175.800537], [55.1996, 2372.736572], [55.677952, 2332.481445], [61.48447, 4684.68457], [63.57814, 2259.130859], [69.028999, 2450.665039], [69.622368, 2439.94458], [72.922417, 2578.219971], [73.318443, 2941.946533], [76.040024, 4327.477539], [78.663437, 2661.927002], [90.468231, 2518.602539], [92.553062, 16443.091797], [95.085693, 3638.67627], [107.085739, 4992.67627], [126.060753, 2703.795654], [129.349762, 3038.727295], [130.064865, 7270.877441], [131.085724, 4070.69458], [135.117599, 3262.63623], [145.099899, 4157.304199], [146.059494, 3890.862549], [146.096039, 6101.980469], [147.116409, 3164.130615], [147.425095, 2809.003174], [158.0961, 5119.235352], [159.116364, 3231.05835], [160.112061, 6058.09668], [172.110245, 3278.602051], [174.090729, 3962.741699], [186.054016, 3525.307373], [200.069611, 6949.75293], [202.085693, 4943.363281], [218.080414, 3795.864502], [278.191528, 3035.83374], [355.262177, 3309.183105], [360.546295, 2974.963623], [404.292603, 17101.445312], [461.310516, 3606.86084], [476.337219, 4226.378418], [479.325867, 39591.78125], [507.28656, 11817.073242], [553.36731, 85518.3125], [554.365845, 4531.916992], [565.363098, 3848.481934]], "ms2_explained_intensity": 0.5195}, {"metadata": {"COMPOUND_NAME": "Serine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.358000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O6/c1-17(4-9-25(33)30-15-26(34)35)21-7-8-22-20-6-5-18-14-19(31-24(16-32)27(36)37)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357807", "EXTRACTSCAN": "719", "SCANS": "379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "379", "FORMULA": "C29H48N2O6", "INCHIAUX": "KJSOBOHOTUHWFH-IFQAWXPXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-4921140000-e780295291697cd7a97a"}, "peaks": [[52.64909, 5625.107422], [57.92841, 20562.328125], [60.045212, 57405.347656], [67.054779, 10696.764648], [76.040031, 81358.359375], [79.054604, 8691.604492], [81.070412, 52600.449219], [83.086182, 8629.84375], [85.065392, 11512.40332], [88.039864, 139359.609375], [91.054611, 8196.191406], [92.549263, 36485.933594], [92.895844, 6919.339355], [93.070518, 37534.078125], [95.086014, 54914.140625], [96.840874, 7238.44873], [97.10154, 7427.975586], [105.070168, 34999.886719], [106.050209, 121497.148438], [107.085777, 63345.699219], [109.101692, 43247.316406], [110.295883, 8607.553711], [112.076279, 11541.301758], [119.0858, 41564.148438], [121.101357, 61873.640625], [123.080551, 11463.524414], [123.117104, 11524.31543], [126.09156, 7346.460938], [131.085342, 20435.574219], [133.101089, 50851.199219], [135.116562, 58443.570312], [138.091171, 9472.448242], [145.101028, 35281.5625], [147.116226, 55041.15625], [149.132111, 57575.65625], [151.111801, 19445.955078], [157.101288, 21954.664062], [158.081223, 25669.712891], [159.11673, 65168.328125], [161.132385, 52427.546875], [163.111542, 18948.017578], [163.147903, 29484.533203], [169.101776, 8654.693359], [173.132843, 32278.167969], [175.148041, 34932.882812], [177.127304, 32704.345703], [185.132385, 15642.391602], [187.148315, 43046.042969], [189.126709, 10741.961914], [189.163498, 30644.572266], [191.143433, 13613.759766], [195.889786, 7772.831543], [199.147293, 14108.487305], [201.163513, 26033.431641], [203.179825, 22183.746094], [205.158783, 9053.242188], [213.163177, 40081.960938], [215.179398, 31355.507812], [217.157516, 13565.287109], [217.193863, 15826.635742], [227.17923, 27979.308594], [229.194824, 12964.908203], [239.179077, 10981.917969], [241.193436, 20674.316406], [245.189758, 10193.515625], [252.157089, 12633.568359], [255.210449, 10130.112305], [266.176636, 11998.928711], [320.220337, 10112.685547], [323.273346, 97801.671875], [341.283234, 103635.945312], [353.212372, 9097.514648], [353.283051, 17668.908203], [416.315094, 190539.203125], [428.315247, 35758.140625], [450.03598, 8665.594727], [457.341461, 10763.742188], [503.348114, 142236.828125], [521.357666, 415987.46875]], "ms2_explained_intensity": 0.8145}, {"metadata": {"COMPOUND_NAME": "Serine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.358000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O6/c1-17(4-9-25(33)30-15-26(34)35)21-7-8-22-20-6-5-18-14-19(31-24(16-32)27(36)37)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357808", "EXTRACTSCAN": "720", "SCANS": "380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "380", "FORMULA": "C29H48N2O6", "INCHIAUX": "KJSOBOHOTUHWFH-IFQAWXPXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-3921140000-f0375cc8692c370d89fc"}, "peaks": [[55.055031, 96356.757812], [55.927219, 60899.988281], [57.925468, 50713.546875], [57.92852, 490996.125], [60.04245, 51895.179688], [60.0452, 721402.875], [67.051903, 28338.693359], [67.055008, 242889.484375], [69.070374, 119848.726562], [69.640533, 33855.875], [72.435928, 26479.554688], [72.895317, 27594.904297], [76.039978, 1454410.375], [79.054787, 188476.015625], [81.06604, 59455.003906], [81.070427, 701702.0625], [83.085991, 167059.890625], [85.06543, 156765.828125], [85.164909, 29883.164062], [88.039833, 1885764.5], [88.044411, 27216.150391], [91.054657, 159127.453125], [92.552353, 176473.5625], [93.070374, 529762.8125], [95.049187, 39384.273438], [95.08596, 961043.5625], [97.065437, 52943.628906], [97.101387, 62150.753906], [105.070183, 451429.125], [106.050194, 1206106.5], [107.085793, 1138521.625], [109.101486, 835121.5625], [111.08065, 91913.601562], [112.075638, 63559.785156], [117.070038, 77915.476562], [119.085663, 623052.9375], [121.101334, 1083312.375], [123.08062, 130918.6875], [123.116539, 193637.828125], [125.096169, 85941.273438], [131.085587, 314179.5], [132.557114, 36969.71875], [133.101135, 760536.5], [135.080643, 46472.324219], [135.116669, 1280436.125], [137.095978, 104672.492188], [137.132172, 83998.507812], [141.221786, 34075.699219], [143.085648, 94947.46875], [145.101089, 572286.25], [147.116577, 849863.4375], [149.095993, 109250.742188], [149.132355, 964045.625], [151.11145, 217110.1875], [154.004044, 32947.183594], [156.065491, 58846.761719], [157.101105, 167483.296875], [158.08107, 540186.8125], [159.116653, 879439.0], [159.126938, 26698.933594], [161.132385, 774490.25], [163.111389, 356154.0625], [163.147919, 559930.1875], [165.127197, 145367.8125], [169.100876, 36762.578125], [171.116226, 169427.609375], [172.096451, 120737.617188], [173.131989, 545621.1875], [175.111649, 96804.953125], [175.147934, 460097.4375], [177.127213, 888142.625], [177.162888, 272776.25], [179.142746, 103537.523438], [184.096466, 61340.863281], [185.132248, 289481.28125], [186.112274, 85176.3125], [187.147949, 437923.78125], [189.127243, 84447.226562], [189.163513, 506090.25], [191.143066, 353124.9375], [191.179672, 45960.359375], [193.159256, 50422.589844], [198.113312, 34128.164062], [199.147812, 279154.5], [201.163605, 266046.28125], [203.142548, 70965.445312], [203.179459, 293199.3125], [205.158066, 182934.0], [211.147324, 102204.382812], [212.127457, 73610.039062], [213.163467, 536912.5], [215.179306, 354772.21875], [217.158295, 100184.203125], [217.194534, 192830.078125], [219.1754, 65710.398438], [225.164429, 80525.359375], [226.144135, 107694.882812], [227.178879, 403729.28125], [229.195038, 235384.28125], [231.174698, 184991.03125], [231.210159, 79331.890625], [238.14386, 116037.1875], [239.179535, 69687.523438], [240.159073, 124944.640625], [241.194229, 371598.84375], [243.210602, 147876.078125], [245.190262, 145108.671875], [252.159027, 239717.828125], [253.193802, 90092.804688], [254.175705, 87050.632812], [255.209915, 92044.109375], [259.204834, 126893.9375], [266.175171, 121142.109375], [267.211212, 173260.6875], [280.191071, 72555.835938], [281.225189, 54883.402344], [285.219818, 54958.578125], [294.206329, 79547.46875], [297.259918, 58851.667969], [299.272797, 66030.546875], [306.207611, 82838.632812], [320.221191, 81125.90625], [323.272919, 1619011.5], [334.236908, 52475.710938], [335.27301, 122491.578125], [341.283234, 1574696.75], [341.324799, 65545.914062], [353.283417, 157080.28125], [360.251923, 39648.777344], [398.302856, 38358.070312], [400.323151, 41150.367188], [416.315369, 2146291.5], [428.314728, 374467.90625], [446.325195, 67116.390625], [457.342712, 42894.097656], [475.35083, 40127.902344], [503.347351, 1290419.5], [521.196472, 62276.320312], [521.35791, 9237682.0], [522.362061, 175888.734375], [537.739929, 40819.851562]], "ms2_explained_intensity": 0.7713}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.373000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H50N2O6/c1-17(5-10-25(34)31-16-26(35)36)22-8-9-23-21-7-6-19-15-20(32-27(18(2)33)28(37)38)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32-33H,5-16H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18?,19-,20?,21+,22-,23+,24+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357809", "EXTRACTSCAN": "721", "SCANS": "381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "381", "FORMULA": "C30H50N2O6", "INCHIAUX": "CDUOUBSOKYBCCX-PNCJYRKTSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000i-2911040000-e06c39e88d98bf441246"}, "peaks": [[52.732159, 22518.613281], [53.042469, 20819.283203], [55.055061, 26029.429688], [56.050171, 62068.058594], [56.638592, 21459.402344], [59.485802, 209114.8125], [59.488331, 25466.011719], [62.433262, 21082.666016], [67.054863, 80412.734375], [69.070427, 42522.671875], [72.081352, 60405.734375], [74.057121, 31964.810547], [74.060783, 345158.6875], [75.96492, 24022.642578], [76.040001, 486842.1875], [78.446091, 23360.509766], [79.054688, 62071.726562], [81.066963, 24608.257812], [81.070534, 274757.5], [83.085876, 88699.914062], [84.044823, 25226.765625], [85.064987, 37817.089844], [90.51561, 25003.455078], [91.054611, 70188.03125], [92.550507, 173116.0], [93.070183, 206589.484375], [95.085968, 383526.875], [99.150932, 22626.880859], [102.055252, 347040.1875], [105.070198, 135713.0625], [107.085831, 417067.15625], [109.064919, 27279.412109], [109.10141, 296262.59375], [111.080498, 40325.609375], [112.076141, 27098.929688], [118.086304, 114912.703125], [119.085167, 230980.28125], [120.065643, 1296713.5], [120.074364, 54068.585938], [121.101212, 411920.0625], [123.080658, 62972.78125], [123.116707, 103130.164062], [125.09565, 24067.265625], [129.458054, 28211.835938], [131.085419, 158092.546875], [133.101242, 273973.53125], [135.11673, 522684.46875], [137.095718, 40703.792969], [137.132355, 32152.775391], [143.085815, 58126.46875], [145.101181, 234640.578125], [147.116486, 405920.25], [149.095886, 44524.027344], [149.132492, 366122.25], [151.111511, 107550.8125], [152.107346, 35583.835938], [157.100815, 78282.234375], [158.081345, 162349.8125], [158.433472, 26193.212891], [159.116745, 349606.625], [161.132492, 251317.984375], [163.11174, 149960.34375], [163.147736, 312934.8125], [165.127777, 55799.738281], [171.116577, 108724.375], [172.095886, 32966.207031], [173.13205, 192884.984375], [175.110779, 24611.677734], [175.14827, 143769.0], [177.127258, 417386.75], [177.163483, 116786.539062], [179.142303, 41673.738281], [184.096954, 40184.167969], [185.131973, 76544.390625], [187.147476, 207797.0], [189.163879, 124385.015625], [191.142792, 137798.53125], [198.111755, 29565.630859], [199.148392, 91738.492188], [201.163025, 116189.984375], [203.178482, 153667.421875], [204.183716, 31672.039062], [205.158401, 65159.371094], [213.163773, 160352.203125], [215.178818, 80741.007812], [217.158401, 45986.300781], [217.194595, 105150.414062], [219.174728, 56098.382812], [227.179901, 142834.609375], [228.160645, 34204.011719], [229.194656, 56026.824219], [231.173798, 77661.234375], [231.210129, 42997.667969], [238.142349, 33408.101562], [240.159088, 69462.59375], [241.195755, 119365.132812], [243.210327, 40687.613281], [245.19014, 39378.835938], [252.158401, 77253.625], [254.175369, 50689.78125], [259.205963, 41560.253906], [267.211395, 31704.785156], [280.189758, 39812.320312], [299.27179, 34459.042969], [320.221497, 51329.097656], [323.272522, 625315.5625], [324.275482, 55499.925781], [325.277954, 38033.429688], [341.283691, 540807.25], [343.29071, 39821.015625], [416.315796, 502674.40625], [418.321442, 60134.238281], [489.363464, 42676.859375], [517.354736, 123017.945312], [535.373474, 4145218.25]], "ms2_explained_intensity": 0.7396}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "535.374000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H50N2O6/c1-17(5-10-25(34)31-16-26(35)36)22-8-9-23-21-7-6-19-15-20(32-27(18(2)33)28(37)38)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32-33H,5-16H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18?,19-,20?,21+,22-,23+,24+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357810", "EXTRACTSCAN": "722", "SCANS": "382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "382", "FORMULA": "C30H50N2O6", "INCHIAUX": "CDUOUBSOKYBCCX-PNCJYRKTSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00dr-2921020000-28a32d098695b097cddb"}, "peaks": [[50.914951, 30357.822266], [53.468609, 31403.589844], [55.055019, 143456.109375], [56.04784, 52743.894531], [56.05032, 509582.15625], [59.482658, 78413.476562], [59.485882, 603857.8125], [67.054977, 487809.875], [67.690063, 33586.875], [69.070633, 140649.96875], [74.060753, 2414893.25], [76.040024, 1959400.875], [78.103333, 37550.53125], [79.054993, 250249.328125], [81.065643, 48555.136719], [81.070473, 1307982.0], [81.073959, 20798.664062], [83.086143, 357909.53125], [84.044884, 55054.507812], [85.065323, 203284.34375], [91.054657, 286721.71875], [92.547737, 93567.125], [92.553993, 191876.5625], [93.064461, 46054.714844], [93.07032, 967327.5], [95.085983, 1823105.25], [95.092239, 57764.402344], [97.065048, 72926.578125], [97.101646, 112197.132812], [102.048439, 73886.632812], [102.055313, 2237696.75], [102.062332, 62068.144531], [105.070168, 696852.4375], [107.085854, 1733384.5], [107.093307, 47212.285156], [109.064987, 98830.671875], [109.101486, 1199612.875], [111.080658, 178510.6875], [112.075829, 107181.0], [114.054993, 54788.976562], [117.070107, 136227.875], [119.08567, 1025962.125], [120.065643, 8480403.0], [121.063141, 45959.449219], [121.101303, 1893574.625], [123.080627, 162558.75], [123.116913, 414973.0], [123.489677, 49313.894531], [125.096222, 153414.59375], [126.091293, 70647.679688], [127.075546, 47508.785156], [129.070511, 60175.980469], [131.085632, 512192.75], [133.101044, 1223619.875], [133.840973, 38780.695312], [135.080765, 121067.148438], [135.106079, 66683.703125], [135.11673, 2436264.25], [135.127518, 47351.886719], [136.120941, 47825.449219], [137.095703, 201997.5625], [137.132187, 164196.53125], [138.091232, 152769.09375], [143.085739, 188057.203125], [145.10112, 914983.5625], [147.116669, 1282168.0], [149.096085, 253032.734375], [149.12233, 34973.40625], [149.132339, 1760558.75], [151.111618, 445288.84375], [151.148117, 102107.171875], [152.106644, 80899.28125], [154.363235, 38489.300781], [156.065384, 43292.335938], [157.101013, 322508.78125], [158.081055, 829438.5], [159.116669, 1445618.375], [161.0961, 90573.835938], [161.132309, 1133687.875], [161.14505, 81853.046875], [163.111801, 614915.5], [163.147903, 1149439.375], [165.127411, 289743.875], [166.121628, 55597.472656], [169.100555, 56559.105469], [171.116898, 329692.1875], [172.096344, 233019.21875], [173.132217, 741221.25], [175.112106, 90165.3125], [175.147949, 697252.4375], [177.127167, 1649459.125], [177.163605, 567781.6875], [179.143036, 209439.75], [184.097168, 130046.484375], [185.132629, 319964.25], [186.112762, 120487.1875], [187.148026, 898755.0625], [189.127762, 132716.609375], [189.163757, 775817.6875], [191.142731, 639094.625], [191.179153, 90411.765625], [193.159576, 51645.917969], [198.112808, 94265.820312], [199.148071, 517182.625], [201.163574, 595810.4375], [203.143112, 121032.976562], [203.179108, 603451.5625], [205.158752, 337505.46875], [210.113541, 56704.613281], [211.147568, 57712.746094], [212.127945, 148393.765625], [213.163452, 949386.9375], [214.142563, 46464.976562], [215.179443, 457608.40625], [217.15918, 181014.28125], [217.194946, 460129.75], [219.174377, 177542.65625], [224.128189, 86959.210938], [225.162933, 54040.0], [225.257721, 40709.414062], [226.14389, 243007.390625], [227.179031, 698409.8125], [229.194672, 270779.0625], [231.17424, 411776.15625], [231.210587, 153643.4375], [233.190292, 99727.65625], [238.143829, 231361.734375], [240.158737, 293485.75], [241.194931, 617270.6875], [243.21022, 238234.578125], [245.189758, 301440.0], [245.227539, 69911.6875], [247.205597, 76130.070312], [252.158783, 413642.71875], [253.195496, 44315.039062], [254.174759, 221949.65625], [255.210403, 72013.609375], [257.2258, 59068.695312], [259.205933, 165307.3125], [266.174225, 214303.890625], [267.211243, 149975.734375], [268.18985, 114714.195312], [280.189758, 127624.265625], [281.226654, 123493.171875], [283.24176, 69040.679688], [292.191345, 59331.058594], [294.206757, 177145.671875], [297.258057, 120551.570312], [299.27298, 69968.453125], [306.206451, 173059.65625], [308.220245, 92044.859375], [313.287689, 50763.035156], [320.22229, 172098.015625], [323.272858, 2742163.0], [324.276978, 64959.433594], [334.238342, 162998.78125], [341.283508, 2469461.25], [416.258118, 87638.507812], [416.315521, 2752037.75], [417.320038, 59662.570312], [517.360962, 82936.703125], [535.373596, 11713600.0], [536.377686, 324007.625], [562.462952, 41574.730469]], "ms2_explained_intensity": 0.8244}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "557.358000", "EXACTMASS": "534.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H50N2O6/c1-17(5-10-25(34)31-16-26(35)36)22-8-9-23-21-7-6-19-15-20(32-27(18(2)33)28(37)38)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32-33H,5-16H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18?,19-,20?,21+,22-,23+,24+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357811", "EXTRACTSCAN": "723", "SCANS": "383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "383", "FORMULA": "C30H50N2O6", "INCHIAUX": "CDUOUBSOKYBCCX-PNCJYRKTSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-1200490000-dad51ca5d6c13a041de0"}, "peaks": [[50.587421, 2574.601074], [53.698059, 2746.113525], [53.702278, 3045.214844], [55.180592, 2552.233887], [58.81377, 3076.107422], [59.41312, 2484.000488], [61.925079, 5691.930664], [61.928532, 38794.195312], [68.195107, 2496.361816], [81.07045, 7178.249512], [84.603554, 2815.633301], [85.065399, 6069.875977], [86.130981, 2600.903076], [92.548462, 5852.197266], [92.55481, 9302.125], [93.07029, 5225.937988], [95.060692, 6020.789062], [96.068497, 3242.568604], [107.085716, 10852.551758], [109.076233, 50657.382812], [109.101112, 5124.264648], [109.741821, 3225.775879], [115.992111, 3319.112061], [119.085243, 6879.643066], [121.076073, 5276.851562], [121.101173, 11658.822266], [123.091476, 4081.999023], [131.084824, 3390.574463], [133.101425, 7214.253906], [134.210739, 2890.227783], [135.091156, 3952.602783], [135.116516, 11908.490234], [137.106583, 3115.317139], [147.092102, 6350.414062], [149.107117, 5342.547363], [149.131729, 4274.303711], [153.065674, 10892.895508], [159.116791, 5526.050781], [161.107208, 8198.055664], [167.081543, 4217.241211], [177.127121, 4444.930664], [179.081528, 7084.023438], [181.096664, 25959.013672], [185.106003, 3020.52417], [190.123718, 3184.885742], [193.097092, 6067.883301], [205.707001, 3148.450684], [215.154694, 6527.34082], [219.111893, 4092.10791], [229.170166, 4932.745605], [261.159393, 5710.333984], [299.175323, 3154.623047], [318.136841, 3070.911133], [327.209412, 3492.783691], [341.221832, 18348.822266], [361.214386, 3577.10376], [363.279053, 6256.079102], [393.288696, 21541.566406], [407.268646, 20956.880859], [411.299683, 10971.786133], [419.268402, 11800.483398], [425.279083, 121326.671875], [426.283661, 4865.871094], [437.279694, 33444.066406], [443.288788, 58013.8125], [453.311493, 7193.132812], [455.289429, 77353.164062], [457.307007, 11386.845703], [471.320892, 20993.427734], [483.277924, 17657.238281], [483.321198, 49492.667969], [485.335266, 4563.984863], [511.315704, 27594.90625], [529.327148, 59871.199219], [557.357605, 729868.125], [558.361877, 25934.740234]], "ms2_explained_intensity": 0.5035}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "620.405000", "EXACTMASS": "619.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O5/c1-22(8-13-33(41)39-21-34(42)43)28-11-12-29-27-10-9-24-19-25(14-16-36(24,2)30(27)15-17-37(28,29)3)40-32(35(44)45)18-23-20-38-31-7-5-4-6-26(23)31/h4-7,20,22,24-25,27-30,32,38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t22-,24-,25?,27+,28-,29+,30+,32?,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357812", "EXTRACTSCAN": "724", "SCANS": "384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "384", "FORMULA": "C37H53N3O5", "INCHIAUX": "ROSXPWUQBQSOBS-JFXQSXRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-000i-1910001000-1bb99f375a79ffc1cb50"}, "peaks": [[54.369831, 36898.902344], [55.054878, 69514.421875], [67.055008, 137867.890625], [68.809647, 16777.892578], [68.929657, 41974.367188], [68.933762, 183696.15625], [69.070374, 62390.777344], [72.034058, 20280.447266], [76.039948, 590989.25], [78.612427, 19680.003906], [79.054787, 139516.4375], [81.070427, 461032.125], [83.085854, 94762.632812], [85.065147, 30608.564453], [91.054878, 100395.054688], [92.553001, 126092.773438], [93.065063, 31911.890625], [93.070328, 367284.40625], [95.085892, 558215.1875], [97.065178, 20995.652344], [97.101318, 35030.957031], [97.810127, 25471.740234], [105.07016, 309082.03125], [107.085739, 574758.375], [109.064651, 40088.566406], [109.094223, 34541.648438], [109.101349, 383941.03125], [111.080681, 62246.695312], [112.07589, 52695.777344], [114.054863, 37201.488281], [115.054443, 61448.230469], [117.057167, 61940.757812], [117.069962, 88255.984375], [118.065208, 709720.0625], [119.085663, 338732.0], [121.101273, 625539.6875], [121.110107, 28916.408203], [123.080254, 75244.875], [123.116737, 136057.859375], [125.096024, 40006.011719], [130.064941, 59954.824219], [131.085724, 147868.71875], [132.080658, 1703009.875], [132.088364, 26413.712891], [133.101028, 468212.28125], [135.080261, 25699.603516], [135.116638, 647264.3125], [137.095856, 91684.65625], [137.132065, 50420.015625], [138.090637, 40102.476562], [139.24115, 25643.076172], [142.06514, 65427.984375], [143.072693, 84368.585938], [143.085358, 70997.59375], [144.044098, 26584.617188], [144.080551, 646024.6875], [145.100845, 350783.84375], [146.059799, 3142193.75], [147.062485, 33674.96875], [147.116547, 479342.8125], [149.096085, 71393.328125], [149.132294, 558356.875], [151.111465, 123012.609375], [156.06543, 27928.019531], [157.100952, 95214.625], [158.080841, 273362.4375], [159.091354, 260028.515625], [159.116608, 497409.78125], [160.075699, 47181.175781], [161.132034, 397382.03125], [163.111389, 179247.65625], [163.147736, 310126.40625], [165.127411, 65653.445312], [170.05983, 224355.03125], [171.116837, 121589.070312], [172.096634, 67018.421875], [173.132263, 236917.625], [175.111298, 46351.824219], [175.147598, 284759.5625], [177.126907, 486089.84375], [177.16272, 132575.265625], [179.142456, 40411.5625], [183.116043, 24734.417969], [184.096573, 30886.070312], [185.131561, 137668.03125], [186.111862, 31829.068359], [187.147522, 220766.875], [188.036316, 37028.113281], [188.057922, 145788.421875], [188.070297, 6638645.5], [188.105637, 42679.875], [188.814301, 23281.371094], [189.073639, 41959.28125], [189.126831, 48715.074219], [189.16333, 203714.546875], [191.142471, 168399.328125], [199.148132, 110879.507812], [201.163315, 224585.046875], [203.142746, 53236.703125], [203.179199, 134313.328125], [205.081375, 27425.427734], [205.096802, 1607172.75], [205.159698, 63967.523438], [211.147614, 40378.519531], [213.163406, 233782.609375], [215.178986, 189140.09375], [217.15892, 58006.0], [217.194122, 132753.828125], [219.17421, 41186.34375], [226.144165, 52511.105469], [227.179474, 161938.0625], [229.194946, 72909.726562], [231.174225, 71788.914062], [231.20961, 51483.582031], [233.190018, 25869.138672], [238.143005, 56497.441406], [239.178528, 48180.730469], [240.159058, 76002.914062], [241.194992, 187688.375], [243.210678, 57243.945312], [245.190079, 60213.585938], [252.158524, 116358.757812], [253.193726, 27129.675781], [254.174622, 32012.130859], [257.189178, 24791.978516], [259.206207, 39618.089844], [266.175018, 60963.980469], [267.209564, 44938.730469], [280.190735, 38539.992188], [281.225342, 36889.457031], [297.254456, 25549.404297], [306.208374, 31769.839844], [308.221985, 26785.525391], [321.258057, 71222.359375], [322.488434, 30208.435547], [323.272705, 562307.625], [334.236603, 36032.59375], [339.267365, 135620.5625], [341.283539, 478183.3125], [414.299286, 237899.90625], [416.314392, 444419.03125], [433.341492, 31426.982422], [486.828674, 20478.455078], [489.264099, 42002.402344], [489.33194, 636058.125], [574.402832, 31009.982422], [620.404663, 3169276.5], [621.403198, 33623.175781]], "ms2_explained_intensity": 0.8918}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "620.405000", "EXACTMASS": "619.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O5/c1-22(8-13-33(41)39-21-34(42)43)28-11-12-29-27-10-9-24-19-25(14-16-36(24,2)30(27)15-17-37(28,29)3)40-32(35(44)45)18-23-20-38-31-7-5-4-6-26(23)31/h4-7,20,22,24-25,27-30,32,38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t22-,24-,25?,27+,28-,29+,30+,32?,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357813", "EXTRACTSCAN": "725", "SCANS": "385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "385", "FORMULA": "C37H53N3O5", "INCHIAUX": "ROSXPWUQBQSOBS-JFXQSXRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0079-1910102000-662800ae557e43cc5f3f"}, "peaks": [[53.049461, 4075.993896], [56.968449, 3982.8125], [58.88813, 5071.876465], [65.058746, 4783.794434], [65.714653, 4580.565918], [67.054718, 8971.25293], [68.20575, 4435.292969], [68.933777, 20898.392578], [76.040009, 44925.179688], [79.054817, 7613.260742], [81.070312, 35292.429688], [83.085983, 10228.905273], [91.054459, 8814.913086], [92.548531, 12224.365234], [92.554482, 16469.089844], [93.070229, 26581.357422], [95.085953, 41959.769531], [105.070084, 24944.269531], [106.300484, 4905.836426], [107.085823, 42810.386719], [109.10144, 26739.875], [111.080994, 5755.250488], [114.84024, 5442.601074], [117.069862, 5304.634277], [117.672974, 6274.010742], [118.065178, 35288.226562], [119.08551, 28201.814453], [120.219292, 6290.501953], [121.101112, 56659.8125], [123.116867, 14747.769531], [125.230247, 5818.025391], [130.064957, 10198.551758], [131.085419, 6213.44873], [132.080643, 169878.375], [133.101288, 28855.345703], [135.116669, 57126.046875], [143.072815, 6390.859863], [143.084808, 6032.062012], [144.080795, 37175.285156], [145.100967, 29488.654297], [146.059769, 193938.34375], [147.116776, 35795.394531], [149.132339, 43407.503906], [151.111847, 7216.31543], [157.10083, 11591.364258], [158.08107, 18711.380859], [159.09166, 17648.289062], [159.11618, 36513.492188], [161.132156, 31836.455078], [163.111557, 14550.303711], [163.148071, 29958.603516], [170.06015, 10619.25293], [171.116592, 14386.777344], [172.0961, 5626.438965], [173.132416, 21892.730469], [175.148163, 19990.0], [176.604248, 5319.863281], [177.127075, 40428.921875], [177.163666, 12263.519531], [185.132416, 10825.508789], [187.147842, 19752.208984], [188.070374, 460668.6875], [188.087814, 10906.008789], [189.163971, 18816.050781], [191.14238, 18270.019531], [199.148239, 12404.739258], [203.179764, 6351.181152], [205.096695, 108368.421875], [205.158371, 8045.279297], [213.163712, 18272.638672], [215.178802, 10637.125977], [217.194992, 7034.424316], [227.179916, 14780.191406], [229.196304, 7454.574219], [231.211426, 6261.777344], [240.157974, 6617.957031], [241.194, 9756.427734], [243.210175, 6791.384277], [245.189529, 9107.93457], [252.160065, 8085.625], [295.349396, 7049.682129], [313.249664, 6344.334473], [323.272675, 62791.839844], [324.764435, 5895.19043], [341.283234, 50685.71875], [410.255066, 5843.847168], [414.300659, 14683.420898], [416.264587, 8185.609375], [416.314972, 49603.035156], [433.342682, 34017.113281], [459.884308, 5981.463379], [489.332123, 87665.40625], [574.267334, 6990.820801], [574.398376, 12584.342773], [594.774048, 5826.429688], [603.371948, 7237.270996], [620.404785, 398910.21875]], "ms2_explained_intensity": 0.8184}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "642.387000", "EXACTMASS": "619.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O5/c1-22(8-13-33(41)39-21-34(42)43)28-11-12-29-27-10-9-24-19-25(14-16-36(24,2)30(27)15-17-37(28,29)3)40-32(35(44)45)18-23-20-38-31-7-5-4-6-26(23)31/h4-7,20,22,24-25,27-30,32,38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t22-,24-,25?,27+,28-,29+,30+,32?,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357814", "EXTRACTSCAN": "726", "SCANS": "386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "386", "FORMULA": "C37H53N3O5", "INCHIAUX": "ROSXPWUQBQSOBS-JFXQSXRNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0006-2100309000-cff65da3f23a96c54c2a"}, "peaks": [[63.158218, 3083.487793], [71.375877, 5214.178711], [74.05719, 2523.9729], [76.604523, 2877.584961], [87.228683, 3312.238525], [89.183113, 2984.179932], [92.366791, 3092.379883], [92.549629, 10052.376953], [92.555618, 7138.001953], [100.137497, 3000.221191], [113.463707, 2982.80957], [113.472252, 3103.040527], [143.956711, 3084.332031], [145.07785, 3478.37085], [182.057602, 11013.888672], [210.051804, 8304.148438], [227.079559, 4085.212158], [455.32489, 25682.837891], [467.323761, 27882.787109], [499.869781, 3425.380127], [511.315948, 3626.784912], [534.2005, 3146.659912], [596.389038, 4478.572266], [635.018372, 3800.661621], [642.387817, 127859.742188]], "ms2_explained_intensity": 0.3159}, {"metadata": {"COMPOUND_NAME": "Tyrosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.389000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-21(4-13-31(39)36-20-32(40)41)27-11-12-28-26-10-7-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-30(33(42)43)18-22-5-8-25(38)9-6-22/h5-6,8-9,21,23-24,26-30,37-38H,4,7,10-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23-,24?,26+,27-,28+,29+,30?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357815", "EXTRACTSCAN": "727", "SCANS": "387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "387", "FORMULA": "C35H52N2O6", "INCHIAUX": "QATSKFIPRMPHKI-GWVKZTNNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0002-2900030000-1dfc4a70976cd170a0ba"}, "peaks": [[54.62529, 15637.950195], [55.054932, 17578.802734], [60.971569, 14100.755859], [62.366341, 12876.933594], [66.376503, 80634.085938], [67.055061, 28144.707031], [69.070282, 22511.820312], [76.040001, 179921.15625], [79.055023, 49424.851562], [81.070503, 108995.976562], [83.085953, 27337.578125], [91.054581, 40528.5], [92.55204, 153982.28125], [93.070419, 82941.117188], [95.050194, 15023.404297], [95.08596, 170016.71875], [105.070107, 75799.289062], [107.085732, 169295.34375], [109.10144, 136198.75], [111.080421, 20235.777344], [117.07029, 20899.78125], [119.049316, 74192.242188], [119.085571, 65393.703125], [120.081161, 22980.166016], [121.10128, 174878.8125], [123.044197, 113047.4375], [123.116539, 33886.070312], [131.085434, 79623.617188], [132.080856, 28200.107422], [133.100861, 104432.953125], [135.116776, 212565.8125], [136.075516, 366940.03125], [143.085129, 28536.164062], [145.101318, 136951.6875], [147.04393, 68198.570312], [147.116486, 126941.125], [149.095856, 23245.128906], [149.132538, 123300.492188], [151.111771, 32887.585938], [151.149338, 18006.337891], [157.101227, 38136.613281], [158.081528, 59559.746094], [159.116486, 134831.46875], [161.132385, 70975.179688], [163.111343, 60275.617188], [163.147919, 89764.179688], [165.054367, 428485.09375], [165.126953, 30787.150391], [166.087219, 19429.025391], [171.117203, 29535.490234], [172.097153, 26326.871094], [173.131958, 51210.414062], [173.733673, 22672.289062], [175.148315, 48747.511719], [177.12706, 170479.046875], [177.16333, 50116.085938], [179.144012, 22215.232422], [182.080917, 603534.8125], [185.132736, 34302.96875], [187.148209, 53091.484375], [189.163651, 55791.96875], [191.142853, 53907.511719], [199.148468, 39880.78125], [201.163803, 50895.71875], [203.179611, 36058.660156], [205.158737, 22653.78125], [209.55072, 16632.054688], [213.163712, 57239.234375], [215.180084, 38021.707031], [217.195084, 30233.166016], [223.977081, 19193.683594], [227.179504, 72220.3125], [231.174301, 35703.0625], [233.188583, 21525.351562], [241.194458, 49760.410156], [243.210464, 18420.011719], [297.26236, 20358.023438], [323.273071, 187772.1875], [341.283447, 162410.5], [416.31662, 156211.0625], [436.008392, 19997.878906], [450.32431, 19701.740234], [551.383362, 23759.408203], [579.38739, 19360.740234], [597.288208, 23183.646484], [597.38916, 1430989.625], [597.487915, 36431.992188], [598.394897, 19955.207031]], "ms2_explained_intensity": 0.7523}, {"metadata": {"COMPOUND_NAME": "Tyrosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.390000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-21(4-13-31(39)36-20-32(40)41)27-11-12-28-26-10-7-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-30(33(42)43)18-22-5-8-25(38)9-6-22/h5-6,8-9,21,23-24,26-30,37-38H,4,7,10-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23-,24?,26+,27-,28+,29+,30?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357816", "EXTRACTSCAN": "728", "SCANS": "388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "388", "FORMULA": "C35H52N2O6", "INCHIAUX": "QATSKFIPRMPHKI-GWVKZTNNSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00s2-1910010000-78b970d557e7e7a432fe"}, "peaks": [[55.055099, 21379.003906], [61.98782, 11996.892578], [62.490742, 11981.62793], [62.534389, 14763.643555], [65.068764, 15686.458984], [66.376534, 70160.6875], [67.054802, 42422.339844], [69.070633, 28865.921875], [76.040024, 265715.6875], [76.094597, 14703.456055], [79.054817, 53692.035156], [81.070541, 195380.46875], [81.370743, 13727.623047], [83.086227, 43292.242188], [83.219391, 14756.856445], [91.054626, 88671.984375], [92.549393, 102021.109375], [92.555717, 28037.794922], [93.070236, 135533.859375], [94.820534, 15392.797852], [95.0495, 41182.917969], [95.085999, 214392.375], [97.101357, 21904.992188], [105.070374, 123055.742188], [107.08577, 272753.96875], [109.065392, 19829.783203], [109.101418, 173121.546875], [111.080727, 24103.810547], [112.755829, 19120.242188], [117.069717, 18300.306641], [119.049217, 143645.75], [119.085487, 117910.078125], [120.080803, 35379.785156], [121.101196, 244011.859375], [123.044113, 323785.90625], [123.080643, 27747.173828], [123.117073, 51371.679688], [131.08548, 62435.359375], [133.101166, 147381.296875], [135.081406, 17475.083984], [135.116806, 270884.625], [136.066452, 12383.378906], [136.075531, 756181.625], [136.086136, 27529.294922], [143.085312, 38172.367188], [145.100662, 111084.773438], [145.799316, 16835.859375], [146.036636, 16191.694336], [147.044006, 149074.78125], [147.116547, 186138.125], [149.095825, 24563.386719], [149.132034, 206706.75], [151.112122, 56996.523438], [157.101639, 48944.414062], [158.080917, 95460.40625], [159.116455, 169088.5625], [161.132034, 156462.4375], [163.111633, 71807.773438], [163.147842, 139306.390625], [165.05452, 884981.4375], [165.127441, 44115.503906], [171.116745, 58267.523438], [172.097336, 35077.886719], [173.13266, 86600.5], [175.147888, 92591.28125], [177.127182, 208788.234375], [177.163361, 85235.234375], [179.14299, 22936.5625], [182.080978, 1288741.75], [183.085556, 16422.177734], [185.132965, 57548.460938], [187.147827, 94713.992188], [189.163605, 121807.515625], [191.142914, 82677.460938], [199.148407, 58505.890625], [201.163879, 96265.351562], [203.179214, 76918.90625], [205.158829, 35847.601562], [213.163803, 98747.382812], [215.179764, 80578.507812], [217.195251, 53088.308594], [219.1745, 37699.414062], [224.128265, 19135.986328], [226.142502, 22381.302734], [227.179199, 79423.453125], [229.195877, 25938.357422], [231.175186, 55831.402344], [231.211044, 28641.869141], [233.19072, 28887.158203], [238.144028, 42315.296875], [240.158356, 38459.867188], [241.194855, 67676.578125], [243.211411, 29588.347656], [245.190552, 33193.210938], [252.159622, 65728.789062], [259.204987, 23567.410156], [266.175873, 32605.740234], [267.210541, 30547.964844], [280.190796, 22784.230469], [281.22464, 18089.669922], [286.572906, 17030.685547], [294.205963, 33382.433594], [306.206726, 18997.042969], [320.223114, 27285.527344], [323.273193, 366939.90625], [334.239899, 21754.021484], [341.283691, 324319.03125], [342.290771, 18822.496094], [416.315521, 284273.3125], [448.764496, 17383.4375], [579.37854, 19874.789062], [597.389404, 1344264.25], [597.489441, 40855.863281], [598.393005, 74237.875]], "ms2_explained_intensity": 0.849}, {"metadata": {"COMPOUND_NAME": "Valine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "533.391000", "EXACTMASS": "532.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(31(24,5)15-13-25(22)30)19(3)6-11-26(34)32-17-27(35)36/h18-25,28,33H,6-17H2,1-5H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357817", "EXTRACTSCAN": "729", "SCANS": "389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "389", "FORMULA": "C31H52N2O5", "INCHIAUX": "RYPRTFBEIHVDNH-HSGLCIKCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0089-3921120000-d361da1b0c623fbe681d"}, "peaks": [[55.05497, 138316.046875], [56.050152, 147422.953125], [59.259861, 448611.6875], [67.055, 317591.46875], [69.070396, 137135.125], [72.081306, 104041.039062], [75.589401, 48849.476562], [76.035606, 90824.28125], [76.039963, 1962295.625], [78.741447, 43764.554688], [79.054947, 324239.4375], [81.066193, 74415.8125], [81.070503, 1066053.625], [83.08609, 325575.65625], [85.065247, 156196.8125], [90.032661, 74930.484375], [90.037712, 928088.0], [91.054558, 202111.140625], [92.549301, 217368.859375], [92.555527, 81659.320312], [93.070358, 898043.25], [95.08596, 1497381.375], [97.065178, 52461.542969], [97.101196, 77328.242188], [103.233307, 53234.0], [105.070137, 571572.5625], [107.085838, 1421684.875], [107.102943, 43311.007812], [109.064941, 69895.296875], [109.101379, 1007959.875], [111.080704, 195929.984375], [112.075783, 131474.359375], [113.902969, 48068.050781], [117.070099, 79359.3125], [118.032257, 694638.25], [118.08625, 190686.5], [119.08567, 880758.25], [121.101257, 1586610.375], [123.080391, 106476.179688], [123.11689, 389059.25], [126.091026, 67070.257812], [131.085434, 513251.0], [133.101089, 1186240.0], [135.0802, 79291.976562], [135.116714, 2108375.0], [137.095886, 207636.234375], [137.132248, 108786.03125], [143.084885, 174026.296875], [145.100983, 963590.0], [147.116638, 1067713.5], [149.096146, 147791.703125], [149.132278, 1655851.75], [149.144379, 70655.078125], [151.111603, 368484.84375], [152.107559, 59229.230469], [157.1008, 370092.46875], [158.080978, 670623.375], [159.116638, 1136606.875], [161.132294, 939689.5625], [163.11171, 484286.28125], [163.147781, 888761.5625], [165.12709, 172792.796875], [171.116684, 272213.625], [172.096573, 268191.96875], [173.132324, 628147.3125], [175.10965, 107495.414062], [175.147858, 610505.375], [177.127304, 1289872.0], [177.163132, 455980.96875], [179.142914, 167897.234375], [184.097305, 106693.59375], [185.132156, 376788.34375], [186.112976, 142062.078125], [187.147934, 729562.9375], [189.127121, 80322.710938], [189.163208, 626629.875], [191.142914, 496258.8125], [191.178497, 90370.34375], [193.15831, 88557.96875], [198.111359, 136447.0], [199.147934, 416943.40625], [200.127762, 70309.867188], [201.163452, 490804.96875], [203.179184, 463804.375], [205.157913, 262560.21875], [210.113037, 77587.46875], [212.127899, 184813.625], [213.163605, 874957.0625], [215.179108, 397405.875], [217.158508, 99785.648438], [217.194321, 367444.15625], [219.174774, 139457.578125], [224.128342, 69774.960938], [226.142563, 218082.046875], [227.178574, 564706.625], [229.194672, 221446.109375], [231.174652, 291946.125], [231.210587, 156041.578125], [233.189056, 68846.242188], [238.089218, 61300.1875], [238.143845, 120237.328125], [240.159866, 255548.25], [241.195175, 515713.4375], [243.211533, 138518.34375], [245.189148, 191004.8125], [252.15892, 320813.15625], [253.193359, 110270.171875], [254.174515, 154760.515625], [259.205627, 197032.6875], [266.174622, 208742.21875], [267.210602, 153772.875], [268.190369, 118908.023438], [280.190094, 154983.921875], [281.226044, 73849.398438], [286.15567, 59472.246094], [294.203461, 84495.1875], [297.256805, 64363.839844], [306.204987, 192501.046875], [308.221222, 100445.992188], [320.222443, 86470.921875], [323.27301, 2783935.25], [323.304657, 43681.71875], [334.237122, 96764.882812], [341.283264, 2820985.25], [416.315338, 3737404.5], [416.358826, 57769.296875], [458.306, 62655.40625], [471.360321, 61250.046875], [505.343445, 325125.53125], [533.338501, 7592472.5], [533.50885, 71328.90625], [534.336853, 88672.007812]], "ms2_explained_intensity": 0.8148}, {"metadata": {"COMPOUND_NAME": "Valine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "533.394000", "EXACTMASS": "532.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(31(24,5)15-13-25(22)30)19(3)6-11-26(34)32-17-27(35)36/h18-25,28,33H,6-17H2,1-5H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357818", "EXTRACTSCAN": "730", "SCANS": "390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "390", "FORMULA": "C31H52N2O5", "INCHIAUX": "RYPRTFBEIHVDNH-HSGLCIKCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2500290000-57796b7726094075c5e8"}, "peaks": [[51.904961, 2253.821777], [52.670189, 2750.773682], [53.0993, 2301.272949], [57.24136, 2918.411377], [59.265919, 30003.695312], [64.857658, 2605.107422], [67.054733, 3475.865479], [70.065788, 2833.762695], [70.869766, 2504.67749], [72.044884, 10598.383789], [74.09716, 55111.894531], [76.039703, 4044.700439], [79.054703, 5003.998535], [81.070374, 20217.396484], [81.744614, 2528.780518], [83.085854, 3371.702148], [91.054573, 8200.842773], [92.552567, 24239.457031], [93.070267, 13342.604492], [95.085907, 16293.791016], [100.07608, 30352.447266], [105.070236, 15554.836914], [107.085564, 19032.966797], [109.101143, 11464.970703], [119.085533, 12814.874023], [121.101196, 13652.232422], [123.080757, 4316.702148], [123.116707, 6161.349609], [130.064713, 21439.539062], [130.122391, 4661.120605], [131.085571, 5536.696289], [133.101257, 15653.866211], [135.116745, 16493.419922], [141.335999, 2761.7771], [143.085526, 4837.095215], [144.080627, 78598.023438], [145.101135, 14141.46875], [146.059921, 12614.173828], [147.116989, 16019.15625], [149.132965, 8176.651367], [156.138031, 36352.382812], [157.101044, 6789.840332], [158.059769, 12103.107422], [158.153976, 10935.606445], [159.116425, 16821.439453], [161.107208, 30827.070312], [161.132202, 10034.137695], [163.147964, 6915.472168], [170.153519, 16547.949219], [171.116425, 5927.741211], [173.132904, 5879.051758], [175.147903, 7893.32959], [177.126892, 4609.625], [177.164276, 3052.410156], [182.154129, 4744.608887], [184.169052, 6457.566895], [185.133011, 3697.093262], [187.147018, 3685.988281], [195.117004, 3781.932373], [197.10759, 3882.554199], [197.133316, 3174.945801], [201.162704, 4768.749023], [201.803268, 3493.577881], [203.179779, 3813.9104], [213.165085, 5478.391602], [215.179962, 4116.661133], [236.199936, 3146.62793], [243.209824, 5301.810059], [264.233185, 3795.141846], [332.292999, 7817.255859], [339.266968, 4480.663574], [369.87088, 3058.446533], [412.356445, 95201.921875], [414.373627, 8797.162109], [430.371094, 3345.684082], [443.398865, 8643.042969], [444.322266, 3661.358398], [455.400146, 4820.280273], [483.372833, 4444.266602], [487.387726, 20627.984375], [489.40506, 31454.589844], [501.382141, 18606.607422], [505.39859, 9814.477539], [515.401733, 20092.632812], [533.396057, 723266.25], [534.400085, 7934.143555]], "ms2_explained_intensity": 0.4906}, {"metadata": {"COMPOUND_NAME": "Valine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "533.396000", "EXACTMASS": "532.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(31(24,5)15-13-25(22)30)19(3)6-11-26(34)32-17-27(35)36/h18-25,28,33H,6-17H2,1-5H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357819", "EXTRACTSCAN": "731", "SCANS": "391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "391", "FORMULA": "C31H52N2O5", "INCHIAUX": "RYPRTFBEIHVDNH-HSGLCIKCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0059-2900020000-7e7107e30e3229d838d4"}, "peaks": [[53.062771, 2638.468506], [55.05505, 18654.130859], [56.049999, 4500.423828], [59.265808, 54491.078125], [60.45348, 2870.558594], [67.054993, 34282.414062], [69.070351, 13601.96875], [70.06588, 3985.339111], [71.925957, 3173.181152], [72.081467, 180500.578125], [74.096786, 9760.638672], [76.039848, 17198.464844], [79.054802, 21474.382812], [81.070419, 104402.679688], [83.049561, 4014.554688], [83.086143, 34687.703125], [85.065102, 5825.016602], [90.037582, 7866.55957], [91.05442, 13384.169922], [92.548157, 6813.376465], [92.554451, 12117.032227], [93.070374, 70662.609375], [95.085922, 133676.421875], [97.06498, 8493.177734], [97.101433, 7692.244141], [99.044151, 4066.674805], [101.059868, 12626.207031], [102.054993, 8007.466797], [104.597778, 3584.109375], [105.070198, 25398.087891], [107.085777, 112795.875], [109.064651, 4236.811523], [109.094322, 6440.73877], [109.101402, 113939.820312], [115.075256, 6580.406738], [118.031799, 7639.321289], [118.086357, 302853.03125], [118.128433, 3360.151367], [119.085564, 28448.632812], [121.06498, 3949.965332], [121.101257, 128037.65625], [123.080544, 6146.974121], [123.116943, 35367.519531], [127.074837, 6328.916992], [129.102173, 626138.9375], [130.064865, 6677.759277], [131.085297, 13139.544922], [133.10083, 40458.121094], [135.080063, 9536.683594], [135.116623, 177028.25], [135.124329, 3801.419678], [137.095901, 7772.693359], [137.132401, 9932.863281], [139.074921, 4176.186523], [139.290009, 3809.927979], [143.072632, 4055.430664], [144.080322, 4975.227051], [145.100891, 27028.724609], [147.11647, 41053.785156], [149.096024, 8090.431641], [149.132355, 121588.335938], [151.111938, 7840.774414], [153.090622, 9467.305664], [157.096909, 88372.40625], [158.08078, 8007.868164], [159.116516, 31993.791016], [161.132172, 30029.183594], [163.111633, 21848.886719], [163.147812, 79071.632812], [165.12822, 4329.939941], [167.106659, 9247.358398], [171.116638, 8476.143555], [173.132446, 14034.799805], [175.107483, 714188.25], [175.147812, 20328.230469], [177.127151, 47702.402344], [177.163376, 31030.398438], [179.105713, 4329.37793], [179.143219, 4704.47168], [181.121658, 27585.783203], [185.132416, 5419.744141], [187.148117, 16764.873047], [189.126968, 6034.285645], [189.163834, 27263.638672], [191.143051, 10102.414062], [193.122467, 4910.95752], [195.137802, 38710.332031], [197.130844, 3927.932129], [199.148346, 8180.712402], [201.164017, 8516.115234], [203.179459, 32210.927734], [205.158798, 9524.798828], [209.153931, 11222.557617], [213.16423, 14510.295898], [215.179184, 5091.100098], [217.194687, 17113.486328], [219.174072, 6598.26709], [221.153397, 3643.437012], [223.987991, 3667.720459], [227.178833, 8183.461426], [229.194534, 4695.915527], [231.174179, 5882.172852], [231.209457, 4979.285156], [235.168793, 10129.331055], [241.195297, 7122.117676], [245.18692, 4337.110352], [245.225845, 7550.210938], [249.184097, 20297.357422], [259.207367, 4621.316406], [263.201233, 17499.634766], [277.217224, 5315.162598], [293.000214, 3410.087158], [295.079865, 3783.369629], [303.232605, 6908.925293], [323.272034, 25813.691406], [331.266541, 3941.075928], [341.284698, 18956.154297], [359.294037, 53775.316406], [388.320068, 87962.484375], [412.286865, 6372.571289], [414.372833, 5015.29248], [416.313904, 20951.15625], [432.374603, 4140.10791], [458.298096, 6134.819336], [459.324066, 4100.569336], [502.329437, 7129.874023], [515.349365, 7417.274902], [533.394958, 1025306.125], [534.397278, 11439.584961], [545.730408, 3910.322266]], "ms2_explained_intensity": 0.7748}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.362000", "EXACTMASS": "519.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49NO6/c1-18(7-12-27(34)35)22-10-11-23-21-9-8-19-17-20(31-25(28(36)37)5-4-6-26(32)33)13-15-29(19,2)24(21)14-16-30(22,23)3/h18-25,31H,4-17H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357820", "EXTRACTSCAN": "732", "SCANS": "392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "392", "FORMULA": "C30H49NO6", "INCHIAUX": "SORFYZYIFICUJH-SWUSJMOOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1310090000-cc2f2660fed15d4bd9b2"}, "peaks": [[57.803371, 9796.938477], [57.80645, 80971.546875], [57.817989, 17373.650391], [67.78376, 2614.230469], [69.837799, 2496.250244], [71.794937, 2803.309814], [73.331337, 2953.526855], [81.07032, 13697.192383], [83.085938, 5124.96582], [87.003342, 3181.50708], [91.054588, 12537.058594], [92.551949, 14697.055664], [93.070427, 6675.384277], [95.085808, 13974.621094], [98.060516, 18273.425781], [100.410263, 3087.654297], [105.033623, 3085.322998], [106.065536, 6973.287598], [107.085663, 6338.392578], [109.101227, 19429.033203], [111.07917, 3151.337891], [116.070923, 23628.726562], [118.065392, 5477.558105], [121.065193, 4726.675293], [121.101433, 13920.392578], [123.116692, 8761.444336], [130.063446, 5134.717773], [131.060532, 29178.976562], [131.216965, 3325.125], [133.10022, 3005.74585], [135.116714, 28891.048828], [137.131775, 3225.897461], [144.065414, 48667.214844], [145.076065, 5873.512207], [147.11615, 5850.708496], [149.121338, 3278.601807], [149.132599, 40751.023438], [151.111862, 6248.266113], [156.055481, 5532.306152], [157.07663, 3503.979248], [158.071075, 22305.863281], [158.901245, 3076.652588], [159.079544, 3270.564453], [160.086456, 4626.91748], [161.132568, 6483.07959], [162.075943, 117519.40625], [162.089737, 4686.62793], [163.112305, 3571.525635], [163.147919, 26321.806641], [167.106522, 5042.19873], [170.07106, 57166.332031], [171.078415, 11936.224609], [172.086716, 6141.263672], [173.094971, 6901.536133], [174.102097, 5640.008301], [175.149078, 4847.666992], [177.127258, 7403.989746], [177.163651, 11277.185547], [181.122147, 9779.21582], [184.086349, 11298.720703], [186.101776, 5572.930176], [189.16391, 7137.213867], [195.136917, 18545.576172], [203.179489, 11215.620117], [205.15889, 4592.734375], [206.095108, 3669.615479], [208.112228, 5894.288086], [209.153564, 7719.633301], [217.194504, 5199.742188], [233.106125, 4289.479492], [235.121719, 5163.158203], [235.169388, 5783.696777], [245.107361, 5903.302734], [249.184952, 9918.75], [260.118408, 15641.423828], [262.133698, 160417.375], [263.200867, 11213.424805], [272.118561, 8098.164551], [274.134003, 4703.718262], [276.149689, 4620.951172], [279.136719, 4394.194336], [290.12851, 7690.125488], [292.144165, 10382.515625], [294.161163, 3337.157959], [341.285461, 4162.825195], [353.166077, 5299.986328], [359.294434, 41889.261719], [364.180573, 15389.743164], [370.244537, 4072.505615], [382.191071, 115244.929688], [396.205902, 7200.610352], [400.201294, 93271.726562], [453.931763, 3564.417969], [502.243011, 8960.118164], [508.279877, 4160.098633], [520.257935, 1478604.375], [520.360474, 309848.375], [520.426453, 11800.351562], [520.466614, 3180.187744], [521.264465, 21296.734375]], "ms2_explained_intensity": 0.3659}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.363000", "EXACTMASS": "519.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49NO6/c1-18(7-12-27(34)35)22-10-11-23-21-9-8-19-17-20(31-25(28(36)37)5-4-6-26(32)33)13-15-29(19,2)24(21)14-16-30(22,23)3/h18-25,31H,4-17H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357821", "EXTRACTSCAN": "733", "SCANS": "393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "393", "FORMULA": "C30H49NO6", "INCHIAUX": "SORFYZYIFICUJH-SWUSJMOOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1600090000-322685e17c238af54efe"}, "peaks": [[57.817959, 19839.617188], [60.249969, 2444.476807], [81.07032, 9393.350586], [83.085869, 4611.273438], [92.54895, 7644.501953], [92.555206, 6915.612793], [93.070213, 4435.285156], [95.085777, 12714.088867], [95.229477, 3086.428711], [98.060371, 6083.510742], [107.086037, 5652.870605], [109.101677, 14490.643555], [116.070717, 11594.749023], [121.101379, 15591.799805], [123.117218, 4236.230957], [135.116653, 21597.849609], [143.595642, 2533.438965], [144.065323, 23786.367188], [149.132584, 25683.230469], [153.090729, 4646.064941], [162.07579, 83592.335938], [163.147903, 19132.416016], [167.106781, 4830.681152], [175.148376, 3314.726562], [177.127472, 10221.02832], [177.163666, 5246.037598], [181.122055, 7629.287109], [187.147705, 4711.757324], [189.163895, 6083.82373], [195.137802, 15265.977539], [203.179932, 6864.180664], [205.15657, 2797.566895], [209.153412, 5995.251953], [245.191757, 2966.240234], [249.184769, 10943.244141], [263.201782, 6546.029785], [277.749847, 3043.738037], [303.19577, 2787.163818], [359.294739, 26720.587891], [408.123749, 2685.977051], [457.575256, 3646.382568], [520.278259, 4377.275879], [520.362671, 383951.625], [527.700745, 3329.993408]], "ms2_explained_intensity": 0.4679}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "526.389000", "EXACTMASS": "525.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C33H51NO4/c1-21(5-12-31(36)37)26-9-10-27-25-8-7-23-20-24(13-16-32(23,2)28(25)14-17-33(26,27)3)34-18-15-22-6-11-29(35)30(19-22)38-4/h6,11,19,21,23-28,34-35H,5,7-10,12-18,20H2,1-4H3,(H,36,37)/t21-,23-,24?,25+,26-,27+,28+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357822", "EXTRACTSCAN": "734", "SCANS": "394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "394", "FORMULA": "C33H51NO4", "INCHIAUX": "WBOKIFSHVLXZFI-RHQPRJAJSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][Ring2][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring2][Ring1][O]", "SPLASH": "splash10-004i-1700090000-88f71e051ce96e697409"}, "peaks": [[54.780079, 2481.158203], [56.572601, 2406.723145], [58.487518, 18532.638672], [63.703602, 2784.478271], [69.44767, 2451.822266], [74.166191, 2528.803467], [81.070328, 6848.749023], [83.08596, 4525.180664], [85.527168, 2606.700928], [92.550217, 13116.03418], [93.90757, 2690.324219], [95.086037, 15391.25293], [107.085831, 3951.470703], [109.101448, 7429.652832], [119.049278, 6515.161621], [121.101158, 8628.588867], [122.396561, 2616.448975], [123.116539, 3568.147949], [126.759491, 2803.987793], [133.100815, 4074.930664], [135.116852, 15703.782227], [139.46138, 2909.072754], [149.132629, 12743.421875], [151.062515, 2567.213623], [151.075256, 173049.40625], [153.06752, 2607.729492], [155.106842, 2878.139648], [159.11734, 2973.489502], [163.147858, 13044.162109], [167.106171, 3693.204346], [168.101822, 23631.167969], [177.127457, 4835.432617], [181.122055, 3626.024658], [189.163086, 4226.208984], [191.144501, 3473.270508], [195.137543, 7531.899902], [263.199982, 3942.960205], [359.292969, 8424.646484], [503.160645, 3376.093018], [518.895142, 3653.729736], [526.388428, 373757.625]], "ms2_explained_intensity": 0.4404}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "526.389000", "EXACTMASS": "525.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C33H51NO4/c1-21(5-12-31(36)37)26-9-10-27-25-8-7-23-20-24(13-16-32(23,2)28(25)14-17-33(26,27)3)34-18-15-22-6-11-29(35)30(19-22)38-4/h6,11,19,21,23-28,34-35H,5,7-10,12-18,20H2,1-4H3,(H,36,37)/t21-,23-,24?,25+,26-,27+,28+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357823", "EXTRACTSCAN": "735", "SCANS": "395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "395", "FORMULA": "C33H51NO4", "INCHIAUX": "WBOKIFSHVLXZFI-RHQPRJAJSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][Ring2][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring2][Ring1][O]", "SPLASH": "splash10-004i-1800090000-8ee30bc1563d3b27d1a5"}, "peaks": [[51.960678, 41935.644531], [53.583382, 42027.347656], [55.95499, 45808.195312], [58.484249, 225205.421875], [58.487499, 2144920.0], [62.80027, 55680.363281], [65.81234, 49374.773438], [67.054878, 189759.6875], [69.070473, 111978.34375], [79.055267, 74441.570312], [81.070534, 858894.8125], [83.085953, 309283.28125], [86.013474, 63879.925781], [91.054817, 225743.140625], [92.549728, 339368.4375], [93.070236, 260255.984375], [95.049507, 118583.710938], [95.080544, 90276.601562], [95.086037, 1112587.375], [98.907043, 63235.851562], [101.060341, 84767.234375], [107.085732, 584883.125], [109.101486, 990137.5], [119.049263, 360685.03125], [119.085831, 68108.773438], [121.101273, 854883.375], [123.080833, 127129.890625], [123.117073, 423103.84375], [127.075493, 144370.3125], [131.085587, 60800.054688], [131.594925, 128474.46875], [133.101212, 244549.046875], [135.116821, 1824489.375], [135.664719, 70137.476562], [136.050873, 62535.324219], [137.095718, 91433.492188], [137.132019, 167316.078125], [138.92424, 63819.027344], [147.116699, 243031.0625], [149.096146, 125252.585938], [149.132462, 1622567.0], [151.075287, 17986220.0], [151.109985, 131649.0], [151.148376, 95046.757812], [153.091232, 124094.109375], [159.116638, 176554.828125], [161.132446, 296579.25], [163.11174, 228134.234375], [163.135391, 48006.664062], [163.14798, 1349965.5], [165.12764, 77637.15625], [166.086945, 64433.238281], [167.106461, 265394.625], [168.101791, 3065134.0], [168.116333, 81579.367188], [171.116608, 84225.835938], [173.132309, 97588.765625], [175.148285, 252113.0625], [177.12735, 487953.84375], [177.16333, 518798.59375], [181.122437, 469150.1875], [187.14827, 205410.5625], [189.128174, 74019.09375], [189.163361, 467840.09375], [191.142593, 197017.421875], [193.122574, 92572.445312], [195.137787, 1182771.5], [201.162537, 76620.328125], [203.179916, 458142.1875], [205.158829, 169265.59375], [207.137894, 105408.289062], [209.153564, 255532.375], [213.1642, 111528.195312], [217.159805, 68311.046875], [217.194901, 256063.203125], [219.209534, 79149.03125], [221.155472, 73534.421875], [223.169159, 149171.453125], [227.179947, 79899.289062], [231.174377, 144242.734375], [231.209991, 116087.992188], [235.168457, 319154.28125], [237.183594, 78595.328125], [245.189957, 123413.5], [245.226486, 104554.9375], [249.184311, 593516.6875], [263.200409, 421322.9375], [277.216858, 244782.109375], [303.229553, 97395.5], [315.877289, 67487.789062], [323.273987, 138152.546875], [359.294495, 1265443.25], [366.19397, 72379.335938], [388.320923, 126451.609375], [416.820862, 76176.9375], [452.836945, 75015.382812], [526.223938, 267153.21875], [526.258362, 185424.375], [526.388733, 38678096.0], [527.390076, 106491.03125]], "ms2_explained_intensity": 0.509}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.364000", "EXACTMASS": "552.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O5/c1-20(4-13-29(36)37)26-11-12-27-25-10-7-22-18-24(14-16-32(22,2)28(25)15-17-33(26,27)3)35-23-8-5-21(6-9-23)31(40)34-19-30(38)39/h5-6,8-9,20,22,24-28,35H,4,7,10-19H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)/t20-,22-,24?,25+,26-,27+,28+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357824", "EXTRACTSCAN": "736", "SCANS": "396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "396", "FORMULA": "C33H48N2O5", "INCHIAUX": "GSURKSVPTWUDCT-FPPCRSSKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00b9-1900600000-64022306da44a441e60e"}, "peaks": [[53.14505, 6618.42334], [53.147812, 34047.277344], [56.072578, 2767.806152], [57.429611, 2426.433838], [62.14135, 2509.678711], [67.055161, 5428.03125], [71.460373, 3090.020752], [75.194611, 3107.636475], [78.353592, 2938.381592], [79.34462, 2852.217529], [81.070374, 12834.236328], [82.739052, 2641.016846], [83.085777, 3587.966309], [85.065369, 8969.585938], [91.143944, 2763.571045], [92.554008, 11800.720703], [93.070297, 7922.653809], [95.08609, 21500.763672], [98.071823, 3033.644043], [98.686996, 2905.066162], [107.085831, 15651.016602], [109.101463, 20890.470703], [119.085533, 5483.544434], [120.044548, 425327.9375], [121.101662, 25666.908203], [123.117317, 7420.760742], [131.085571, 4071.189941], [133.101028, 7704.316895], [135.116623, 34949.289062], [137.132507, 4402.733398], [138.054611, 3672.611328], [145.101242, 4460.652344], [147.117111, 12696.681641], [149.132309, 32269.892578], [151.112488, 3713.235107], [159.116867, 5662.220703], [161.13269, 13543.306641], [163.147781, 23264.753906], [166.044846, 2951.605713], [167.106445, 3630.022705], [173.132599, 4888.197754], [175.148239, 5922.061523], [176.070465, 4374.126465], [177.127319, 7857.713867], [177.164047, 6804.166992], [181.122345, 7225.496582], [187.148636, 5592.631348], [189.164154, 12385.099609], [195.061707, 3014.03833], [195.076324, 244026.015625], [195.137054, 15796.548828], [199.343857, 3077.678467], [201.163864, 5204.650879], [203.17981, 9411.55957], [205.159042, 5687.986328], [209.153671, 8354.378906], [213.163055, 7537.435059], [215.178818, 9844.832031], [217.195297, 7634.038574], [226.476761, 3697.507324], [235.169144, 4354.435059], [241.193207, 4325.419922], [249.184952, 8653.539062], [263.200653, 6567.688477], [323.273895, 8738.592773], [341.283966, 10189.587891], [359.293274, 27359.505859], [388.319092, 14278.734375], [398.105164, 3714.816895], [418.806122, 3383.15918], [460.317749, 9708.813477], [478.331055, 657766.3125], [553.363525, 38681.074219]], "ms2_explained_intensity": 0.9288}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.364000", "EXACTMASS": "552.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O5/c1-20(4-13-29(36)37)26-11-12-27-25-10-7-22-18-24(14-16-32(22,2)28(25)15-17-33(26,27)3)35-23-8-5-21(6-9-23)31(40)34-19-30(38)39/h5-6,8-9,20,22,24-28,35H,4,7,10-19H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)/t20-,22-,24?,25+,26-,27+,28+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357825", "EXTRACTSCAN": "737", "SCANS": "397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "397", "FORMULA": "C33H48N2O5", "INCHIAUX": "GSURKSVPTWUDCT-FPPCRSSKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00b9-0900400000-23eb8bfddc1a6ca7ae31"}, "peaks": [[51.22718, 14764.699219], [53.145061, 53239.894531], [53.147781, 501426.875], [55.055149, 18559.164062], [56.679218, 14194.329102], [61.484509, 37410.425781], [64.726608, 16085.128906], [65.039391, 17060.367188], [65.206947, 15907.34375], [67.054909, 61650.808594], [81.070503, 282638.5625], [83.049713, 19136.326172], [83.08625, 107251.070312], [85.065178, 147071.234375], [91.055122, 28394.853516], [92.553421, 131355.515625], [93.070343, 100914.054688], [95.085968, 370676.5625], [101.059883, 32836.855469], [105.070007, 71334.210938], [107.079224, 27041.541016], [107.085854, 282876.5], [108.24012, 19564.796875], [109.101387, 360549.875], [111.080223, 22193.6875], [115.07579, 29507.578125], [119.085548, 72380.1875], [120.044533, 8289999.5], [120.062119, 36526.519531], [121.092407, 25401.318359], [121.101181, 392550.6875], [123.116913, 172901.03125], [127.075661, 21916.964844], [131.085495, 66660.523438], [133.101074, 159448.46875], [135.11676, 618882.375], [137.095856, 40264.546875], [137.13208, 57658.464844], [138.054886, 404776.1875], [139.112183, 20455.902344], [145.100937, 97792.5625], [147.11673, 203387.4375], [149.09552, 30590.671875], [149.132446, 638614.5625], [149.144424, 28227.347656], [151.111877, 54955.027344], [151.14769, 27849.130859], [153.09053, 53947.527344], [154.800964, 19746.298828], [155.106293, 21994.978516], [157.100967, 23548.171875], [159.116409, 162603.25], [161.132416, 260956.75], [163.11145, 61872.21875], [163.147842, 361311.8125], [165.127792, 24005.503906], [167.10675, 49870.539062], [171.116531, 44224.953125], [173.131866, 105038.960938], [175.147751, 200528.484375], [176.070587, 64232.121094], [177.126968, 172781.046875], [177.163696, 153175.921875], [181.121994, 151033.6875], [185.132309, 33683.472656], [187.147552, 121210.09375], [189.163467, 178096.09375], [191.14328, 35496.90625], [191.178909, 35291.589844], [193.121429, 24653.53125], [195.076279, 3819730.5], [195.13707, 198729.703125], [199.147446, 55587.492188], [201.163361, 109531.703125], [203.142151, 26608.986328], [203.179306, 141836.90625], [205.158386, 60539.015625], [205.195343, 19331.265625], [209.153107, 86488.4375], [213.163422, 174605.390625], [215.179489, 152749.90625], [217.160202, 29459.123047], [217.195206, 115629.601562], [219.173859, 31527.521484], [221.152985, 42041.945312], [223.168839, 51541.898438], [227.179031, 66829.695312], [229.194183, 98715.632812], [231.173691, 26280.480469], [231.211273, 28493.806641], [235.168381, 57508.785156], [237.185181, 27304.355469], [241.194595, 99815.960938], [243.211502, 29661.035156], [245.189682, 38407.632812], [245.225952, 35010.910156], [249.184372, 181087.546875], [253.194748, 25431.394531], [259.205322, 42151.183594], [263.199615, 105484.125], [267.207977, 26119.441406], [277.216217, 43952.792969], [323.272919, 225018.578125], [341.284119, 203579.40625], [357.866455, 21048.861328], [359.293945, 426693.46875], [460.320679, 397909.0625], [478.330994, 9518420.0], [535.354065, 135665.625], [553.362183, 781838.8125], [553.931091, 24189.732422]], "ms2_explained_intensity": 0.9458}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "575.345000", "EXACTMASS": "552.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O5/c1-20(4-13-29(36)37)26-11-12-27-25-10-7-22-18-24(14-16-32(22,2)28(25)15-17-33(26,27)3)35-23-8-5-21(6-9-23)31(40)34-19-30(38)39/h5-6,8-9,20,22,24-28,35H,4,7,10-19H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)/t20-,22-,24?,25+,26-,27+,28+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357826", "EXTRACTSCAN": "738", "SCANS": "398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "398", "FORMULA": "C33H48N2O5", "INCHIAUX": "GSURKSVPTWUDCT-FPPCRSSKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-004i-1000390000-75d2a6618d71900d10e7"}, "peaks": [[53.14735, 67346.210938], [56.102539, 5013.206543], [63.926651, 194349.3125], [77.969971, 6187.990234], [78.254982, 6146.692383], [81.112228, 7486.751953], [83.59803, 6403.627441], [85.06472, 11888.581055], [92.550056, 43314.484375], [92.556183, 13438.292969], [95.085449, 9565.561523], [107.085098, 8314.5625], [120.044609, 51657.714844], [133.100342, 8422.418945], [134.410675, 7756.206055], [135.116211, 11352.828125], [138.054031, 7131.29834], [143.833511, 12302.706055], [147.115967, 16474.330078], [149.132431, 8656.511719], [151.83606, 5675.893555], [153.236755, 7140.498535], [161.13205, 13048.944336], [176.379532, 5592.410645], [185.131943, 6177.449707], [189.163132, 8118.918457], [195.243881, 6543.203125], [212.747391, 7930.141113], [213.162537, 11414.016602], [280.602173, 7330.853516], [323.272003, 15578.477539], [341.283813, 19375.972656], [478.330902, 1169581.25], [478.473633, 8894.780273], [479.334015, 10025.422852], [500.312439, 68430.125], [575.344849, 3237301.5], [576.346619, 27997.953125]], "ms2_explained_intensity": 0.2832}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "575.345000", "EXACTMASS": "552.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H48N2O5/c1-20(4-13-29(36)37)26-11-12-27-25-10-7-22-18-24(14-16-32(22,2)28(25)15-17-33(26,27)3)35-23-8-5-21(6-9-23)31(40)34-19-30(38)39/h5-6,8-9,20,22,24-28,35H,4,7,10-19H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)/t20-,22-,24?,25+,26-,27+,28+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357827", "EXTRACTSCAN": "739", "SCANS": "399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "399", "FORMULA": "C33H48N2O5", "INCHIAUX": "GSURKSVPTWUDCT-FPPCRSSKSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-004i-0000190000-d02ca42e905c6261f266"}, "peaks": [[53.147781, 61374.53125], [55.661098, 17828.144531], [56.52961, 14579.364258], [63.923512, 66441.328125], [63.927151, 483432.65625], [70.916931, 15302.821289], [81.070358, 18270.421875], [85.065178, 50909.515625], [91.513077, 14699.546875], [92.551353, 122669.453125], [95.085793, 16155.194336], [105.069992, 19336.707031], [107.085876, 20813.175781], [109.10154, 18077.314453], [110.349602, 14837.388672], [113.686333, 16980.443359], [120.044403, 27560.435547], [121.101372, 25015.605469], [135.11673, 34454.460938], [138.054886, 135229.90625], [143.833298, 56115.496094], [145.101395, 34536.421875], [147.11673, 57027.144531], [159.116379, 28690.689453], [161.132126, 52313.664062], [174.333557, 16643.957031], [175.148697, 33094.703125], [187.147675, 27314.763672], [201.164169, 33886.519531], [213.164612, 39737.335938], [215.179733, 47306.144531], [238.180939, 20628.716797], [241.195969, 20790.410156], [306.213013, 15316.963867], [323.273376, 47858.511719], [341.283295, 43054.433594], [460.318359, 124232.34375], [478.330933, 1265906.75], [500.312531, 249373.1875], [575.34491, 8956509.0], [576.349548, 63962.722656]], "ms2_explained_intensity": 0.2017}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.379000", "EXACTMASS": "578.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O5/c1-20(4-11-32(39)40)27-8-9-28-25-7-5-22-17-23(12-14-34(22,2)29(25)13-15-35(27,28)3)37-31(33(41)42)16-21-19-36-30-10-6-24(38)18-26(21)30/h6,10,18-20,22-23,25,27-29,31,36-38H,4-5,7-9,11-17H2,1-3H3,(H,39,40)(H,41,42)/t20-,22-,23?,25+,27-,28+,29+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357828", "EXTRACTSCAN": "740", "SCANS": "400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "400", "FORMULA": "C35H50N2O5", "INCHIAUX": "CZJUKKDCAKKLCC-KRIGRWHBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0fb9-2790070000-449237982b23d9d78bb7"}, "peaks": [[56.3316, 2381.825195], [61.84573, 2599.946777], [62.025089, 2580.660645], [64.375343, 15780.053711], [67.055153, 2982.449463], [74.024384, 3902.403564], [81.070473, 9339.442383], [83.085938, 4322.549805], [91.628464, 2938.400146], [92.552017, 16383.140625], [95.086113, 13567.294922], [97.102318, 3809.196533], [107.085716, 6390.629883], [109.101562, 12810.216797], [121.101471, 12981.612305], [123.116592, 6317.197754], [125.628593, 3123.533691], [130.906723, 3092.420898], [135.116837, 18826.607422], [137.131302, 3012.472168], [140.388489, 3330.436279], [148.075592, 87624.664062], [149.132431, 24837.365234], [153.091751, 3694.487305], [160.076126, 4746.003906], [162.054749, 32893.242188], [163.148026, 16930.042969], [167.10672, 3673.61084], [174.130997, 3075.971436], [175.149323, 3575.243408], [177.127258, 7190.358887], [177.163666, 7954.955078], [181.122162, 7894.605957], [189.163879, 6098.364258], [195.137772, 14460.362305], [203.180588, 5918.343262], [204.065292, 244811.015625], [209.152832, 5663.231445], [217.195419, 5963.404297], [221.091614, 41543.734375], [223.170685, 3196.820312], [231.914108, 3221.4646], [249.185135, 14020.455078], [263.200653, 8531.393555], [323.273804, 5504.637695], [359.294189, 26895.191406], [432.311493, 29535.253906], [437.480438, 3504.207275], [442.184631, 3470.670898], [579.378479, 292690.9375]], "ms2_explained_intensity": 0.662}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.380000", "EXACTMASS": "578.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O5/c1-20(4-11-32(39)40)27-8-9-28-25-7-5-22-17-23(12-14-34(22,2)29(25)13-15-35(27,28)3)37-31(33(41)42)16-21-19-36-30-10-6-24(38)18-26(21)30/h6,10,18-20,22-23,25,27-29,31,36-38H,4-5,7-9,11-17H2,1-3H3,(H,39,40)(H,41,42)/t20-,22-,23?,25+,27-,28+,29+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357829", "EXTRACTSCAN": "741", "SCANS": "401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "401", "FORMULA": "C35H50N2O5", "INCHIAUX": "CZJUKKDCAKKLCC-KRIGRWHBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0ufr-1790050000-a95a8180f6a3b38309d7"}, "peaks": [[52.921219, 4112.554199], [64.371597, 10326.442383], [64.37516, 125649.679688], [67.054779, 15244.758789], [68.055313, 5510.155762], [69.070183, 6861.817871], [69.805656, 4797.660645], [71.457291, 4602.875488], [74.024239, 10034.753906], [76.03997, 6940.208496], [77.301758, 4647.041504], [79.054611, 5267.796387], [81.07048, 103061.390625], [83.086067, 36454.882812], [85.769867, 5080.500977], [91.054672, 6394.834473], [92.551949, 42416.085938], [93.070107, 22292.617188], [94.778358, 5841.319336], [95.085983, 126402.125], [97.10112, 10641.342773], [99.044662, 7786.715332], [101.060013, 9683.942383], [105.070099, 15470.505859], [107.085823, 64430.589844], [109.101463, 114107.53125], [111.116287, 6986.831055], [114.054993, 16945.755859], [119.085609, 18236.464844], [121.101334, 126447.59375], [121.109169, 4037.015381], [123.080307, 5996.415527], [123.116913, 46326.933594], [127.075439, 12170.814453], [133.101273, 31093.078125], [134.059555, 18407.28125], [135.10643, 5441.433105], [135.116806, 224714.765625], [135.12587, 3856.683838], [135.127441, 6592.61084], [137.13208, 22522.65625], [141.090164, 7557.226562], [145.100754, 16665.021484], [147.116623, 58149.78125], [148.063004, 8660.783203], [148.075516, 571021.9375], [149.096466, 12365.661133], [149.132401, 212577.453125], [149.140915, 3513.191162], [149.144485, 7022.248535], [149.753357, 5155.845703], [151.111328, 24672.332031], [151.147507, 8958.494141], [153.090698, 17227.09375], [157.101501, 6620.209961], [158.059921, 6485.149414], [159.116394, 23324.101562], [160.039383, 6907.231934], [160.075623, 63887.671875], [161.132355, 75102.273438], [162.054733, 312381.28125], [162.068344, 10517.216797], [163.112061, 26553.798828], [163.148026, 132346.15625], [165.127029, 11847.451172], [165.163696, 7326.143555], [167.106369, 26990.042969], [169.121292, 9092.567383], [173.132507, 13859.101562], [175.08667, 40682.558594], [175.148026, 36112.332031], [177.127563, 65166.285156], [177.16362, 62399.417969], [179.106415, 9164.461914], [181.122055, 64905.601562], [186.053619, 25943.638672], [187.148376, 17998.785156], [189.12645, 7021.323242], [189.16362, 53656.15625], [191.142715, 15905.797852], [191.178802, 8112.132324], [193.122391, 11728.839844], [195.137711, 114812.476562], [201.163467, 17478.789062], [203.179199, 51215.964844], [204.065353, 2437540.0], [204.104446, 13937.354492], [205.158813, 16457.898438], [205.195068, 6421.530762], [207.13797, 15974.795898], [209.153763, 40428.304688], [213.164322, 6554.893555], [215.179047, 14597.56543], [217.159485, 9845.832031], [217.195374, 29212.003906], [219.174423, 14694.81543], [219.211426, 5323.655762], [221.091812, 462653.125], [221.153046, 20634.626953], [223.169357, 15685.099609], [227.179199, 13221.018555], [229.192078, 5396.834961], [231.174744, 8835.248047], [231.210785, 14657.429688], [235.169312, 27110.242188], [237.183426, 10415.423828], [241.194473, 11945.4375], [243.210922, 7062.906738], [245.188873, 11626.958984], [245.225967, 18859.484375], [247.169785, 6148.790039], [249.184631, 64373.882812], [261.183594, 7769.388184], [263.199982, 55723.050781], [275.200378, 11246.50293], [277.216064, 18061.513672], [289.215668, 7541.846191], [299.272156, 9978.204102], [303.232086, 10349.198242], [323.272369, 22563.642578], [341.28476, 16011.266602], [357.278748, 83120.054688], [359.293579, 167610.171875], [376.322083, 16703.050781], [432.250702, 11691.729492], [432.310242, 214284.796875], [470.952118, 6489.685547], [491.238098, 6074.628418], [562.35083, 7989.947266], [579.37854, 2190629.25], [579.621277, 7362.285156], [580.380615, 18883.917969]], "ms2_explained_intensity": 0.746}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "601.361000", "EXACTMASS": "578.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O5/c1-20(4-11-32(39)40)27-8-9-28-25-7-5-22-17-23(12-14-34(22,2)29(25)13-15-35(27,28)3)37-31(33(41)42)16-21-19-36-30-10-6-24(38)18-26(21)30/h6,10,18-20,22-23,25,27-29,31,36-38H,4-5,7-9,11-17H2,1-3H3,(H,39,40)(H,41,42)/t20-,22-,23?,25+,27-,28+,29+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357830", "EXTRACTSCAN": "742", "SCANS": "402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "402", "FORMULA": "C35H50N2O5", "INCHIAUX": "CZJUKKDCAKKLCC-KRIGRWHBSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0udi-0010209000-778e3aed9d1b910b5f98"}, "peaks": [[50.476688, 5477.335938], [57.097569, 2708.737793], [59.635342, 2640.141357], [66.817787, 39200.867188], [87.706017, 3829.895752], [92.550484, 20932.451172], [96.005852, 4078.734619], [117.293831, 3374.268799], [126.842857, 3021.375977], [138.375137, 2909.123047], [166.72641, 3460.320801], [171.064056, 3042.444092], [175.661545, 3043.46167], [198.052383, 51199.429688], [226.047058, 55469.628906], [243.07373, 41664.136719], [285.790375, 3651.336914], [297.825287, 3237.197021], [410.302399, 63100.214844], [428.316437, 5925.137695], [454.227478, 5029.06543], [454.238892, 2641.235107], [454.292175, 128045.546875], [459.169037, 3702.653809], [529.891846, 3912.516602], [555.364075, 4200.334473], [601.360413, 715197.9375], [602.362244, 5404.722168]], "ms2_explained_intensity": 0.3093}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.389000", "EXACTMASS": "489.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51NO4/c1-20(8-13-28(34)35)24-11-12-25-23-10-9-21-19-22(31-18-6-4-5-7-27(32)33)14-16-29(21,2)26(23)15-17-30(24,25)3/h20-26,31H,4-19H2,1-3H3,(H,32,33)(H,34,35)/t20-,21-,22?,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357831", "EXTRACTSCAN": "743", "SCANS": "403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "403", "FORMULA": "C30H51NO4", "INCHIAUX": "HLWYTBKVXQQNQC-PXUBYXIISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-1300900000-bd31e0bd415fc3e38b3d"}, "peaks": [[51.165691, 2279.082275], [54.487511, 27208.365234], [57.785789, 2000.14502], [62.451599, 2305.928955], [79.847076, 2471.911133], [81.070297, 5514.252441], [92.550133, 11312.207031], [95.0858, 7712.087891], [107.085701, 5124.283203], [109.101433, 9487.595703], [114.09166, 24992.255859], [115.075493, 5848.096191], [121.101227, 7817.15625], [123.116928, 4974.047852], [132.101837, 63376.605469], [135.116684, 15766.324219], [144.809296, 2688.897461], [147.117065, 3581.681885], [149.132431, 17129.242188], [151.878891, 3102.012939], [163.14798, 10576.574219], [174.862076, 3109.292725], [177.127716, 8849.913086], [177.164108, 5018.380859], [181.122208, 4829.44043], [195.138016, 11553.262695], [196.037567, 3652.020996], [203.179672, 6013.814941], [235.42363, 3142.361328], [249.185501, 4275.503418], [263.199615, 4645.46875], [277.215485, 3016.758545], [359.294189, 11843.393555], [490.388519, 520105.09375]], "ms2_explained_intensity": 0.2976}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.389000", "EXACTMASS": "489.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51NO4/c1-20(8-13-28(34)35)24-11-12-25-23-10-9-21-19-22(31-18-6-4-5-7-27(32)33)14-16-29(21,2)26(23)15-17-30(24,25)3/h20-26,31H,4-19H2,1-3H3,(H,32,33)(H,34,35)/t20-,21-,22?,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357832", "EXTRACTSCAN": "744", "SCANS": "404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "404", "FORMULA": "C30H51NO4", "INCHIAUX": "HLWYTBKVXQQNQC-PXUBYXIISA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-1300900000-17b3302428d0713b116b"}, "peaks": [[54.484589, 62763.394531], [54.487518, 608532.25], [57.373051, 11394.051758], [64.425591, 13555.68457], [67.434181, 12857.0625], [69.070473, 36017.621094], [76.433296, 13931.032227], [79.054764, 37171.539062], [81.070587, 139790.046875], [83.085983, 67501.890625], [92.552933, 87564.46875], [93.070213, 44524.023438], [95.086037, 186844.90625], [96.080971, 34349.734375], [97.06514, 40982.578125], [101.060303, 14110.329102], [105.070923, 17902.025391], [107.085701, 89818.929688], [109.101471, 211158.71875], [114.083366, 29323.199219], [114.091553, 727286.5625], [115.0756, 107662.484375], [119.085449, 24049.314453], [121.101189, 185141.5625], [121.612556, 14058.282227], [122.595444, 32513.494141], [123.116951, 76769.148438], [127.075043, 36450.121094], [132.101868, 1472770.875], [133.101212, 53670.613281], [135.116745, 341251.75], [137.132599, 35119.96875], [147.116959, 56667.515625], [149.09613, 19118.757812], [149.132523, 345955.0], [151.111496, 19203.949219], [151.147842, 25355.152344], [153.090652, 40413.160156], [153.1026, 19846.060547], [156.273117, 17575.007812], [159.116013, 30076.439453], [161.132065, 36553.292969], [163.111649, 61216.785156], [163.147919, 267996.53125], [167.106796, 48353.589844], [175.147919, 40657.71875], [175.639603, 14309.728516], [177.127014, 113828.40625], [177.163666, 65079.273438], [181.122345, 96166.195312], [187.147995, 36027.0625], [189.127533, 20487.300781], [189.163437, 79121.820312], [191.142654, 18781.625], [193.121628, 15872.456055], [195.13768, 227706.34375], [201.163956, 19843.771484], [203.179352, 87713.976562], [205.158325, 31670.259766], [207.137955, 24424.201172], [209.153687, 75247.789062], [211.810944, 15080.222656], [214.439194, 13160.486328], [215.179657, 18121.556641], [217.194931, 50195.199219], [219.174896, 29193.3125], [219.20929, 17397.673828], [221.154541, 23375.017578], [223.169189, 37321.726562], [231.174545, 29384.878906], [235.168594, 36311.070312], [237.185669, 26651.244141], [242.708786, 15228.597656], [245.226135, 23859.351562], [249.18483, 123826.851562], [259.949188, 15482.033203], [263.200195, 83494.492188], [277.216339, 40866.878906], [359.293549, 230957.890625], [490.24173, 82798.039062], [490.269562, 66937.601562], [490.38855, 11386192.0], [490.506927, 61706.675781], [490.53656, 87517.96875], [491.388123, 19804.738281]], "ms2_explained_intensity": 0.3438}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-20(8-13-29(36)37)25-11-12-26-24-10-9-22-19-23(14-16-31(22,3)27(24)15-17-32(25,26)4)33-18-6-5-7-28(30(38)39)34-21(2)35/h20,22-28,33H,5-19H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)/t20-,22-,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357833", "EXTRACTSCAN": "745", "SCANS": "405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "405", "FORMULA": "C32H54N2O5", "INCHIAUX": "JPGBEOHUOSIKSN-KWJAVUNZSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=Branch1][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-1500090000-77d38bdd9f1e64b0f9d6"}, "peaks": [[54.244549, 2305.876221], [60.51075, 2889.162354], [60.81987, 6262.020996], [60.823231, 27134.662109], [64.976479, 2564.041016], [73.949768, 2888.251221], [75.436119, 2471.137695], [81.070549, 4995.687012], [84.081429, 19257.335938], [92.550827, 12798.819336], [95.085876, 13037.040039], [97.219788, 2853.765625], [107.086121, 3984.707031], [109.101334, 11179.791992], [110.927193, 2814.409424], [120.57946, 2727.473877], [121.101257, 7991.247559], [123.116547, 4010.320068], [126.091347, 5472.533203], [129.102249, 70253.789062], [130.086151, 10857.985352], [135.116943, 14074.962891], [143.091537, 3089.076416], [147.113342, 12884.056641], [149.132477, 18446.095703], [163.148193, 10088.833008], [171.112915, 11653.658203], [172.096924, 7901.449219], [177.127258, 3787.386719], [189.106277, 6495.537109], [189.123184, 108708.671875], [189.161865, 2923.443848], [195.138504, 5610.912109], [216.597305, 2901.907471], [229.147644, 3410.828857], [249.183533, 5265.706055], [263.203857, 2960.159668], [283.041412, 3058.140381], [407.600769, 3070.958984], [426.00061, 3682.39624], [547.409912, 523111.875]], "ms2_explained_intensity": 0.3662}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.411000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-20(8-13-29(36)37)25-11-12-26-24-10-9-22-19-23(14-16-31(22,3)27(24)15-17-32(25,26)4)33-18-6-5-7-28(30(38)39)34-21(2)35/h20,22-28,33H,5-19H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)/t20-,22-,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357834", "EXTRACTSCAN": "746", "SCANS": "406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "406", "FORMULA": "C32H54N2O5", "INCHIAUX": "JPGBEOHUOSIKSN-KWJAVUNZSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=Branch1][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-1800090000-fe744d19a63d3f970b3f"}, "peaks": [[52.696621, 2426.106689], [57.291191, 2718.181885], [57.765362, 2386.457275], [60.823269, 71474.601562], [61.34399, 2750.449707], [67.054863, 3328.262451], [81.07058, 18749.251953], [83.085991, 8842.80957], [84.08136, 71452.023438], [85.065514, 5175.026855], [92.55201, 15818.462891], [93.070343, 9047.549805], [95.086067, 33472.105469], [97.065163, 3734.313721], [101.060013, 3748.43042], [101.107529, 8622.805664], [103.560707, 2925.37793], [107.085693, 15344.885742], [109.101471, 33151.386719], [115.075684, 4588.634766], [116.525261, 3683.300293], [119.08625, 5035.5], [121.101402, 24565.832031], [122.068222, 3263.375244], [123.117142, 13274.518555], [126.091438, 25565.605469], [127.075546, 6235.752441], [129.102295, 249373.25], [129.112396, 7134.98291], [130.086334, 47083.546875], [133.100815, 6277.844238], [135.11673, 53945.683594], [136.849579, 3533.928711], [137.132141, 7499.665039], [147.112503, 37808.710938], [149.132446, 50879.964844], [153.091431, 6368.939453], [153.102203, 24651.849609], [154.085678, 4928.385254], [157.985992, 3075.315186], [159.117264, 7043.73291], [161.132034, 6707.68457], [163.112167, 4370.861328], [163.147934, 24801.75], [165.126968, 2983.39624], [167.107315, 7964.936035], [171.112564, 41421.140625], [172.096695, 40795.785156], [175.148346, 6225.922363], [177.127182, 23310.283203], [177.163971, 13385.75293], [181.122391, 13598.929688], [187.148727, 5933.862793], [189.123322, 389627.5], [189.164154, 8680.298828], [191.143204, 4798.713867], [193.123032, 5339.343262], [195.13829, 34635.917969], [200.047363, 3511.459717], [203.179413, 19179.984375], [209.153381, 8485.280273], [217.195419, 5694.675293], [231.175522, 4082.627441], [235.169312, 4230.663086], [249.184616, 14157.735352], [263.200867, 6634.066406], [269.368744, 3417.573242], [349.559418, 3978.556641], [354.172424, 3951.270996], [359.292419, 19995.0], [507.025421, 3456.994385], [547.234924, 10634.996094], [547.410156, 1362369.5], [547.583008, 9059.676758], [548.412354, 9546.80957]], "ms2_explained_intensity": 0.5005}, {"metadata": {"COMPOUND_NAME": "Amphetamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "494.399000", "EXACTMASS": "493.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C33H51NO2/c1-22(10-15-31(35)36)28-13-14-29-27-12-11-25-21-26(34-23(2)20-24-8-6-5-7-9-24)16-18-32(25,3)30(27)17-19-33(28,29)4/h5-9,22-23,25-30,34H,10-21H2,1-4H3,(H,35,36)/t22-,23?,25-,26?,27+,28-,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357835", "EXTRACTSCAN": "747", "SCANS": "407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "407", "FORMULA": "C33H51NO2", "INCHIAUX": "VBGHXNKOWJPVFJ-AYQHOWMNSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0006-1600900000-125b4afb3e694083e13c"}, "peaks": [[51.941929, 4372.917969], [54.93013, 22353.832031], [54.933071, 199212.96875], [55.055161, 5079.275879], [55.15514, 4832.855957], [62.737041, 3951.070312], [66.590958, 5110.775879], [67.05497, 9619.173828], [81.070473, 68764.476562], [83.086067, 40104.53125], [89.184174, 5407.337402], [91.054733, 255292.515625], [91.059517, 4600.785645], [92.552063, 26014.035156], [93.070251, 16569.15625], [95.086029, 89907.421875], [97.101311, 9305.28418], [101.059853, 7728.897461], [104.134804, 4341.402832], [107.085876, 57730.347656], [109.101448, 113658.335938], [111.093384, 4578.88916], [115.075447, 5671.678223], [119.085693, 687798.9375], [121.101387, 91077.523438], [123.116882, 43714.625], [123.596779, 12705.749023], [127.075233, 12751.392578], [133.101334, 28837.560547], [135.116714, 161445.046875], [135.479279, 5571.816406], [136.111984, 514545.59375], [137.132416, 17328.910156], [139.503616, 5423.613281], [140.326569, 5709.100586], [141.090942, 6247.280762], [145.101257, 7512.311523], [147.116638, 31440.783203], [149.132462, 167638.15625], [149.991104, 5671.770508], [151.111679, 14408.817383], [151.148621, 6051.46582], [153.091003, 22200.091797], [159.116577, 13907.220703], [161.132217, 18952.53125], [163.111404, 21279.369141], [163.147903, 151683.890625], [165.127472, 8705.539062], [167.106476, 21592.685547], [167.361267, 5056.233887], [168.334396, 5300.741211], [173.132263, 8477.107422], [175.147766, 25946.466797], [177.127136, 66503.367188], [177.163635, 44484.796875], [179.1073, 5722.159668], [181.121826, 50815.25], [187.148544, 23026.511719], [189.163284, 30139.609375], [191.143036, 15535.050781], [191.179245, 6882.610352], [193.122787, 7615.161133], [195.137863, 102075.148438], [199.149139, 6926.523438], [201.163162, 11584.84668], [203.179031, 53366.425781], [205.159363, 12548.899414], [207.138824, 6847.187988], [209.153488, 31938.292969], [213.164795, 9587.321289], [217.15976, 7517.135742], [217.194931, 28692.25], [219.174515, 11026.820312], [219.210144, 6661.560059], [221.153122, 13751.955078], [223.16745, 11513.733398], [227.17836, 5078.916992], [231.174133, 10696.160156], [231.210495, 18436.966797], [235.169556, 25996.277344], [239.336517, 4975.481934], [245.225479, 8220.168945], [249.184387, 66219.757812], [263.200806, 51717.847656], [277.214935, 12772.232422], [288.865448, 6877.810547], [323.273376, 10019.231445], [341.285278, 12574.416016], [359.293701, 117797.71875], [472.914886, 7265.209961], [494.249298, 25611.787109], [494.279327, 21080.972656], [494.398682, 3692459.5], [494.518433, 20847.099609], [494.548096, 25368.386719]], "ms2_explained_intensity": 0.4682}, {"metadata": {"COMPOUND_NAME": "Amphetamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "494.399000", "EXACTMASS": "493.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C33H51NO2/c1-22(10-15-31(35)36)28-13-14-29-27-12-11-25-21-26(34-23(2)20-24-8-6-5-7-9-24)16-18-32(25,3)30(27)17-19-33(28,29)4/h5-9,22-23,25-30,34H,10-21H2,1-4H3,(H,35,36)/t22-,23?,25-,26?,27+,28-,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357836", "EXTRACTSCAN": "748", "SCANS": "408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "408", "FORMULA": "C33H51NO2", "INCHIAUX": "VBGHXNKOWJPVFJ-AYQHOWMNSA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0006-1500900000-e34cdf6ee7e2d75bbabb"}, "peaks": [[51.93288, 7191.678223], [54.930141, 33968.03125], [54.93309, 288192.46875], [63.205238, 5866.597168], [65.708122, 5824.114746], [66.633888, 6950.427734], [67.054916, 19537.625], [81.070473, 107490.125], [83.086121, 46487.453125], [85.065338, 13065.370117], [91.049156, 16151.837891], [91.054733, 273565.65625], [92.552963, 31813.910156], [93.070358, 33172.898438], [95.085876, 134849.4375], [99.044487, 11555.733398], [101.059967, 14164.138672], [107.085709, 67694.578125], [109.101471, 147854.609375], [114.62796, 7406.075684], [119.085663, 704211.4375], [121.101303, 126411.351562], [123.080589, 13111.992188], [123.116783, 64366.9375], [123.597321, 11242.607422], [127.075439, 12711.546875], [129.601486, 7185.079102], [133.101028, 34746.8125], [134.096252, 13437.508789], [135.116776, 223155.421875], [135.126831, 5851.78125], [136.111954, 575803.3125], [137.096237, 14575.500977], [137.132339, 20418.574219], [139.075333, 10781.826172], [141.090683, 11037.691406], [145.101135, 13218.234375], [147.116577, 39806.796875], [149.095779, 18379.951172], [149.13237, 231853.375], [151.111557, 18627.5], [151.148209, 12368.897461], [153.091324, 19144.15625], [159.116302, 18001.296875], [161.132416, 32796.378906], [163.111298, 21277.814453], [163.147949, 169187.625], [163.16153, 10324.307617], [165.12677, 11570.661133], [167.106537, 29546.990234], [173.132324, 10697.045898], [175.147949, 31346.916016], [177.127228, 82211.515625], [177.163727, 58971.050781], [181.122055, 65981.273438], [183.621201, 8092.033203], [187.148438, 19661.951172], [189.163712, 48230.464844], [190.469101, 7889.913574], [191.143066, 16709.371094], [193.123062, 11555.276367], [195.137756, 134906.03125], [199.148315, 9786.606445], [200.37233, 7819.513672], [201.163467, 14140.904297], [203.179291, 59867.625], [205.159027, 24385.162109], [207.13826, 17813.984375], [209.153519, 48999.050781], [213.164276, 14363.609375], [215.179672, 7740.016113], [217.159668, 10315.633789], [217.194611, 25931.003906], [219.211594, 11727.701172], [221.154205, 14209.060547], [223.169571, 8637.570312], [227.179764, 12097.574219], [231.174454, 15485.988281], [231.211014, 18106.154297], [235.169342, 30750.253906], [241.194809, 9110.376953], [245.225067, 11694.320312], [249.183838, 73145.828125], [259.203918, 11060.241211], [263.19989, 52371.878906], [277.216431, 30948.310547], [289.220093, 9106.613281], [303.232635, 10114.629883], [323.272705, 17409.046875], [324.68338, 7154.200684], [341.284698, 14609.828125], [359.29364, 115497.265625], [494.249268, 38873.367188], [494.278503, 26996.265625], [494.398621, 5384714.0], [494.518341, 30996.675781], [494.548035, 38787.730469], [495.401428, 19398.080078]], "ms2_explained_intensity": 0.426}, {"metadata": {"COMPOUND_NAME": "Anserine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "599.417000", "EXACTMASS": "598.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H54N4O5/c1-21(5-10-31(40)41)26-8-9-27-25-7-6-22-17-23(11-14-33(22,2)28(25)12-15-34(26,27)3)36-16-13-30(39)37-29(32(42)43)18-24-19-35-20-38(24)4/h19-23,25-29,36H,5-18H2,1-4H3,(H,37,39)(H,40,41)(H,42,43)/t21-,22-,23?,25+,26-,27+,28+,29+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357837", "EXTRACTSCAN": "749", "SCANS": "409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "409", "FORMULA": "C34H54N4O5", "INCHIAUX": "OGQDEDRDGGGLEX-MJNUCCONSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0002-1260090000-89b5b34cc7efac46348b"}, "peaks": [[53.48502, 2145.195801], [57.251781, 2542.16626], [66.601624, 7770.210449], [92.548531, 5812.049805], [92.554512, 8558.701172], [109.076309, 8772.686523], [112.807877, 2632.770264], [168.113297, 7530.169922], [170.092896, 13281.268555], [180.113373, 4714.177734], [197.140121, 3752.754639], [205.681808, 3183.869629], [212.102631, 45356.941406], [224.102417, 14774.029297], [241.129318, 55922.238281], [292.028473, 3083.215576], [487.015167, 4670.834961], [599.271545, 3846.002441], [599.416443, 162740.984375], [600.420166, 5492.768555], [604.214722, 3540.713379]], "ms2_explained_intensity": 0.4373}, {"metadata": {"COMPOUND_NAME": "Anserine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "599.417000", "EXACTMASS": "598.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H54N4O5/c1-21(5-10-31(40)41)26-8-9-27-25-7-6-22-17-23(11-14-33(22,2)28(25)12-15-34(26,27)3)36-16-13-30(39)37-29(32(42)43)18-24-19-35-20-38(24)4/h19-23,25-29,36H,5-18H2,1-4H3,(H,37,39)(H,40,41)(H,42,43)/t21-,22-,23?,25+,26-,27+,28+,29+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357838", "EXTRACTSCAN": "750", "SCANS": "410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "410", "FORMULA": "C34H54N4O5", "INCHIAUX": "OGQDEDRDGGGLEX-MJNUCCONSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0005-1370090000-ad176347c7ab17344280"}, "peaks": [[55.0215, 2666.318848], [55.80051, 2495.406494], [62.110359, 2723.956543], [63.794319, 2622.382568], [66.601723, 40560.195312], [81.07032, 3021.216064], [83.085678, 3057.645508], [92.548088, 7028.495117], [92.554352, 11649.96875], [93.070038, 3685.069336], [95.086021, 6772.575195], [96.069023, 4281.501953], [107.085907, 6600.790039], [109.076263, 42713.410156], [110.308189, 2990.733154], [124.08712, 10934.250977], [126.102852, 16523.898438], [135.116776, 9751.618164], [149.132385, 6897.058594], [150.102661, 7406.663574], [153.065765, 20870.017578], [153.07666, 2989.203613], [163.147751, 5644.17041], [168.112808, 28254.462891], [170.09227, 65789.6875], [177.12764, 5093.370117], [179.129013, 4681.892578], [180.077103, 3453.751465], [180.113464, 11949.476562], [181.108337, 6894.746582], [194.092651, 10224.884766], [195.138474, 5194.554688], [197.139206, 23854.404297], [209.103287, 5333.305176], [212.102585, 184926.984375], [212.12294, 6992.529297], [224.102707, 66025.328125], [241.109482, 7139.656738], [241.12912, 384762.875], [249.183548, 5955.545898], [388.320496, 10597.59668], [552.390747, 8929.030273], [567.214355, 3821.096191], [581.411438, 5657.268555], [599.415955, 734421.0], [608.815369, 3693.229736]], "ms2_explained_intensity": 0.5479}, {"metadata": {"COMPOUND_NAME": "aspartame_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "653.416000", "EXACTMASS": "652.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C38H56N2O7/c1-23(10-15-33(41)42)28-13-14-29-27-12-11-25-21-26(16-18-37(25,2)30(27)17-19-38(28,29)3)39-31(22-34(43)44)35(45)40-32(36(46)47-4)20-24-8-6-5-7-9-24/h5-9,23,25-32,39H,10-22H2,1-4H3,(H,40,45)(H,41,42)(H,43,44)/t23-,25-,26?,27+,28-,29+,30+,31?,32?,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357839", "EXTRACTSCAN": "751", "SCANS": "411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "411", "FORMULA": "C38H56N2O7", "INCHIAUX": "RJCDAWMGNXGYCB-SXPMUSGHSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0uej-1890005000-7abe6cb5ff50bf7e0b1d"}, "peaks": [[54.939602, 2606.753174], [56.268799, 3049.181152], [59.818001, 2719.743652], [60.212479, 3285.962158], [72.601624, 8594.631836], [80.5783, 3354.620361], [81.070511, 10146.202148], [88.039574, 6762.325195], [88.318787, 2887.819336], [91.673477, 3137.418945], [92.554359, 11136.889648], [95.086014, 11651.188477], [107.085983, 9275.088867], [109.10154, 11905.633789], [120.081039, 43624.980469], [121.101578, 13420.291992], [123.116753, 4983.53418], [131.210922, 3298.90918], [132.328979, 3523.17627], [133.101578, 3141.775146], [135.116776, 22956.558594], [149.132477, 12608.875], [153.610229, 3173.654785], [161.131332, 3977.151611], [163.075912, 5813.879883], [163.14801, 10087.849609], [175.086746, 18120.027344], [177.12767, 6089.939941], [180.101715, 127698.78125], [181.122528, 5457.61377], [189.164658, 4101.002441], [195.13768, 6027.321289], [200.07016, 26517.458984], [209.154236, 4119.127441], [217.098053, 9329.189453], [235.107513, 111334.195312], [235.170486, 5026.766113], [245.09256, 12080.412109], [249.185883, 7188.527344], [260.091309, 38135.300781], [263.102356, 8943.128906], [263.200287, 5004.268066], [277.118134, 24532.595703], [295.128479, 72880.765625], [295.549408, 3434.340576], [332.927032, 3649.905518], [359.294006, 11555.737305], [446.324921, 30066.089844], [486.982788, 3839.512207], [653.415588, 178804.9375], [653.530579, 3911.644287]], "ms2_explained_intensity": 0.7465}, {"metadata": {"COMPOUND_NAME": "aspartame_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "653.415000", "EXACTMASS": "652.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C38H56N2O7/c1-23(10-15-33(41)42)28-13-14-29-27-12-11-25-21-26(16-18-37(25,2)30(27)17-19-38(28,29)3)39-31(22-34(43)44)35(45)40-32(36(46)47-4)20-24-8-6-5-7-9-24/h5-9,23,25-32,39H,10-22H2,1-4H3,(H,40,45)(H,41,42)(H,43,44)/t23-,25-,26?,27+,28-,29+,30+,31?,32?,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357840", "EXTRACTSCAN": "752", "SCANS": "412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "412", "FORMULA": "C38H56N2O7", "INCHIAUX": "RJCDAWMGNXGYCB-SXPMUSGHSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0uds-1980105000-e0296e0d93744c4f9241"}, "peaks": [[67.054787, 14739.466797], [70.029388, 16200.181641], [72.601486, 137412.109375], [79.054893, 11964.610352], [81.070511, 109727.453125], [83.086113, 56795.433594], [88.034607, 11306.102539], [88.039787, 132798.65625], [90.692413, 9000.191406], [91.054848, 24899.613281], [92.553047, 40169.507812], [93.070267, 42957.160156], [95.08049, 11341.748047], [95.085991, 161928.3125], [97.065376, 9438.263672], [105.070137, 20041.511719], [107.0858, 97167.46875], [109.101486, 160675.765625], [119.08548, 18920.777344], [120.072456, 16829.691406], [120.080902, 336774.5], [121.065071, 23867.658203], [121.093582, 11187.910156], [121.101357, 166906.875], [123.079826, 12194.21875], [123.116966, 61014.371094], [127.075439, 14731.631836], [130.064957, 12186.385742], [131.048599, 9173.586914], [131.085968, 10814.388672], [133.101501, 46906.863281], [135.080063, 14526.675781], [135.11676, 274442.03125], [137.096436, 10839.723633], [137.132278, 20120.375], [141.0905, 15026.140625], [145.101028, 18462.396484], [147.116837, 57812.476562], [149.095581, 9577.388672], [149.132309, 254399.046875], [151.111572, 22132.761719], [151.147644, 21412.109375], [153.0905, 29714.080078], [159.116562, 27162.916016], [161.132294, 46116.699219], [163.074738, 41070.664062], [163.111618, 42007.179688], [163.147888, 155379.15625], [165.127396, 12254.313477], [167.106476, 23314.681641], [172.075012, 19874.708984], [173.132996, 18425.646484], [175.08638, 260047.296875], [175.147873, 32392.853516], [177.12709, 91085.148438], [177.163498, 75610.625], [180.101685, 1146965.75], [181.12175, 74055.773438], [187.148056, 38415.671875], [189.102158, 20396.697266], [189.163406, 67813.820312], [190.085556, 21682.130859], [191.142563, 24157.142578], [191.178421, 10259.949219], [193.122025, 15791.758789], [195.137756, 113378.4375], [199.148254, 13183.416992], [200.051468, 10355.927734], [200.070374, 264765.9375], [203.080658, 15042.329102], [203.142426, 9392.554688], [203.179367, 61959.003906], [205.158096, 14492.703125], [207.137268, 14840.297852], [209.15274, 46426.996094], [213.163681, 11175.432617], [214.942993, 8702.732422], [215.178452, 12170.249023], [217.096298, 100417.359375], [217.194382, 31044.058594], [218.080475, 35287.464844], [223.168884, 19560.679688], [227.178528, 9314.803711], [228.065094, 33077.726562], [231.17421, 19309.929688], [235.107376, 1074541.125], [235.169846, 26959.212891], [241.194519, 14608.147461], [245.091431, 145036.5625], [245.225388, 19681.191406], [246.076965, 11211.075195], [246.375687, 8477.290039], [249.122955, 10118.251953], [249.184891, 80324.148438], [259.204803, 10163.581055], [260.091431, 331856.65625], [263.102295, 126607.242188], [263.199646, 61062.5], [269.695099, 7996.021484], [277.117889, 282496.65625], [277.216675, 24395.580078], [278.101715, 16909.425781], [295.128387, 920305.25], [323.273163, 28587.410156], [341.283234, 9693.732422], [359.293915, 131293.828125], [402.333862, 26104.400391], [428.315582, 71865.929688], [446.26178, 17014.369141], [446.325653, 417957.03125], [593.39386, 188475.015625], [631.910461, 9882.574219], [653.415283, 2410245.5], [654.419983, 37725.863281]], "ms2_explained_intensity": 0.7768}, {"metadata": {"COMPOUND_NAME": "aspartame_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "675.397000", "EXACTMASS": "652.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C38H56N2O7/c1-23(10-15-33(41)42)28-13-14-29-27-12-11-25-21-26(16-18-37(25,2)30(27)17-19-38(28,29)3)39-31(22-34(43)44)35(45)40-32(36(46)47-4)20-24-8-6-5-7-9-24/h5-9,23,25-32,39H,10-22H2,1-4H3,(H,40,45)(H,41,42)(H,43,44)/t23-,25-,26?,27+,28-,29+,30+,31?,32?,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357841", "EXTRACTSCAN": "753", "SCANS": "413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "413", "FORMULA": "C38H56N2O7", "INCHIAUX": "RJCDAWMGNXGYCB-SXPMUSGHSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0fb9-0042009000-4e1266c92f3b173ee963"}, "peaks": [[54.52906, 2755.605957], [68.158989, 3037.650879], [75.044128, 33579.5625], [92.551491, 17712.576172], [99.034012, 3350.312744], [106.5047, 3551.327881], [111.46096, 3283.732422], [127.335167, 3200.283936], [202.083511, 227910.90625], [219.004837, 3519.747803], [256.093994, 83654.0625], [258.073517, 7268.525879], [300.08374, 132365.828125], [317.109833, 26334.875], [424.318817, 15273.180664], [533.135071, 3515.756592], [615.375793, 27646.607422], [657.386719, 14265.349609], [675.396729, 639996.5625], [676.395691, 12827.294922]], "ms2_explained_intensity": 0.4548}, {"metadata": {"COMPOUND_NAME": "aspartame_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "675.397000", "EXACTMASS": "652.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C38H56N2O7/c1-23(10-15-33(41)42)28-13-14-29-27-12-11-25-21-26(16-18-37(25,2)30(27)17-19-38(28,29)3)39-31(22-34(43)44)35(45)40-32(36(46)47-4)20-24-8-6-5-7-9-24/h5-9,23,25-32,39H,10-22H2,1-4H3,(H,40,45)(H,41,42)(H,43,44)/t23-,25-,26?,27+,28-,29+,30+,31?,32?,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357842", "EXTRACTSCAN": "754", "SCANS": "414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "414", "FORMULA": "C38H56N2O7", "INCHIAUX": "RJCDAWMGNXGYCB-SXPMUSGHSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0fb9-1152009000-ced925829c70ddcb11ff"}, "peaks": [[50.04929, 2375.140625], [65.127113, 3744.443604], [65.223831, 2855.531982], [75.044029, 6554.629395], [92.554047, 13159.509766], [106.002747, 3518.239502], [141.719467, 3323.627441], [142.911438, 3292.44043], [153.900681, 3193.061035], [187.005829, 3777.835693], [202.083664, 56122.09375], [202.101929, 3379.05957], [233.192551, 3116.365234], [233.839127, 3507.827393], [256.093353, 20254.273438], [286.407776, 3291.861084], [291.19223, 3505.662354], [300.083801, 34127.375], [300.110443, 3496.369629], [317.113068, 5998.493164], [615.377502, 5157.062988], [657.382751, 5069.549805], [675.397644, 138000.546875]], "ms2_explained_intensity": 0.4461}, {"metadata": {"COMPOUND_NAME": "Carnosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.401000", "EXACTMASS": "584.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O5/c1-20(4-9-30(39)40)25-7-8-26-24-6-5-21-16-22(10-13-32(21,2)27(24)11-14-33(25,26)3)35-15-12-29(38)37-28(31(41)42)17-23-18-34-19-36-23/h18-22,24-28,35H,4-17H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)(H,41,42)/t20-,21-,22?,24+,25-,26+,27+,28?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357843", "EXTRACTSCAN": "755", "SCANS": "415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "415", "FORMULA": "C33H52N4O5", "INCHIAUX": "MQSXLMLAQRDVAC-JEOINBSOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-000j-0920160000-725b49eb033ee7de5170"}, "peaks": [[50.073261, 2454.123047], [52.77771, 2575.201172], [55.390339, 2620.073486], [65.044456, 27621.480469], [68.981796, 2847.886963], [86.311783, 2868.960449], [90.055649, 4137.009766], [92.548698, 7215.480469], [92.554848, 9129.920898], [95.086472, 3256.799316], [96.966621, 3088.425293], [101.597054, 3081.014404], [109.101547, 4398.491211], [110.071579, 107607.859375], [110.077713, 2608.954102], [121.101334, 4499.722168], [122.071053, 3366.06958], [123.306473, 3555.009033], [124.889198, 3197.350098], [132.961563, 3425.437988], [135.116898, 8478.555664], [138.06633, 6617.634766], [149.132706, 8736.867188], [152.069504, 3296.583496], [152.081787, 81885.414062], [156.076614, 130208.445312], [161.132095, 4856.974609], [163.148193, 5155.859375], [164.082138, 13772.475586], [172.768402, 3007.772949], [177.126923, 4579.881836], [180.076462, 45508.09375], [181.108109, 15379.385742], [192.076233, 4787.174316], [195.13829, 8077.693848], [198.087204, 184793.171875], [209.102234, 7764.287598], [210.087051, 84719.28125], [227.113281, 54365.144531], [275.045258, 3370.179443], [359.29361, 6387.736328], [388.31955, 31240.691406], [410.904419, 3547.767578], [448.341461, 92112.671875], [510.491486, 4465.77832], [583.198792, 3461.684814], [585.400391, 499978.78125]], "ms2_explained_intensity": 0.6124}, {"metadata": {"COMPOUND_NAME": "Carnosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.401000", "EXACTMASS": "584.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O5/c1-20(4-9-30(39)40)25-7-8-26-24-6-5-21-16-22(10-13-32(21,2)27(24)11-14-33(25,26)3)35-15-12-29(38)37-28(31(41)42)17-23-18-34-19-36-23/h18-22,24-28,35H,4-17H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)(H,41,42)/t20-,21-,22?,24+,25-,26+,27+,28?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357844", "EXTRACTSCAN": "756", "SCANS": "416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "416", "FORMULA": "C33H52N4O5", "INCHIAUX": "MQSXLMLAQRDVAC-JEOINBSOSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-000i-3710290000-154234e16f3b8a0c7ae7"}, "peaks": [[55.427238, 2389.028809], [55.472618, 2469.4646], [57.148529, 2922.735352], [65.044228, 6599.547363], [83.554832, 2824.009521], [84.39991, 2849.63623], [85.325493, 2535.022461], [85.609459, 2572.002441], [86.447937, 2684.630859], [92.553383, 13450.729492], [110.071404, 18857.494141], [117.253113, 2758.023926], [123.682808, 2943.637207], [152.081635, 10726.12793], [156.076767, 19743.085938], [180.07663, 5564.148438], [198.087494, 36413.328125], [210.087753, 12080.725586], [216.527527, 3038.733154], [227.114578, 5235.214844], [397.042725, 3448.138672], [448.339203, 18078.244141], [470.89505, 4116.87207], [487.009064, 4596.874023], [491.590973, 3154.021973], [585.400757, 114593.242188], [586.403564, 4274.366211]], "ms2_explained_intensity": 0.4334}, {"metadata": {"COMPOUND_NAME": "Citrulline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "534.390000", "EXACTMASS": "533.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N3O5/c1-18(6-11-26(34)35)22-9-10-23-21-8-7-19-17-20(33-25(27(36)37)5-4-16-32-28(31)38)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25,33H,4-17H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,38)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357845", "EXTRACTSCAN": "757", "SCANS": "417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "417", "FORMULA": "C30H51N3O5", "INCHIAUX": "ZEGUAUIOFUFPBI-CAEKMZJLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-053r-1900080000-d3809291586a46e8ab78"}, "peaks": [[50.806332, 2089.687256], [52.733311, 2163.099365], [57.484459, 5842.545898], [59.376541, 25603.330078], [63.334591, 2457.877197], [70.065788, 18591.583984], [81.070374, 11265.848633], [83.085922, 3440.917725], [88.06794, 3170.307129], [91.851158, 2877.894287], [92.548714, 9781.272461], [92.555168, 8157.770508], [95.086037, 15993.138672], [107.085762, 5580.235352], [109.101463, 11745.974609], [113.071152, 46943.511719], [114.055031, 3783.062012], [115.086777, 21234.423828], [116.070847, 13650.566406], [121.101418, 13568.571289], [123.116837, 7358.881348], [130.097626, 4300.867676], [133.100586, 4978.419922], [135.116806, 23092.107422], [137.13266, 3035.149902], [147.117004, 5772.05957], [149.132675, 24647.626953], [151.112595, 4736.461914], [156.369598, 3174.16333], [159.076355, 335291.625], [159.117218, 5232.583984], [161.132019, 3143.512207], [163.147873, 21965.015625], [169.799942, 2639.879639], [175.148438, 5390.610352], [176.102875, 71889.117188], [177.127792, 7330.853027], [177.163834, 9439.576172], [181.12175, 6324.042969], [189.164276, 4247.347168], [191.141998, 3242.80127], [195.138412, 19349.931641], [203.179611, 7194.011719], [209.154205, 8937.90918], [217.194931, 8440.05957], [227.051956, 3629.511719], [231.210815, 3611.01001], [249.184952, 11417.699219], [263.200531, 9348.691406], [277.215271, 5062.79834], [335.157898, 5077.592285], [359.293762, 39625.3125], [376.321075, 11748.950195], [473.374268, 9448.705078], [474.356506, 9621.995117], [491.385162, 14462.235352], [517.363586, 114875.546875], [517.422913, 1932.225708], [534.389771, 502669.96875]], "ms2_explained_intensity": 0.6357}, {"metadata": {"COMPOUND_NAME": "Citrulline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "534.390000", "EXACTMASS": "533.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51N3O5/c1-18(6-11-26(34)35)22-9-10-23-21-8-7-19-17-20(33-25(27(36)37)5-4-16-32-28(31)38)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25,33H,4-17H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,38)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357846", "EXTRACTSCAN": "758", "SCANS": "418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "418", "FORMULA": "C30H51N3O5", "INCHIAUX": "ZEGUAUIOFUFPBI-CAEKMZJLSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-001i-1700090000-8d179a8b5aaac975640b"}, "peaks": [[50.443008, 2358.461914], [53.43161, 2391.982422], [57.484558, 3797.429443], [58.66127, 2320.456299], [59.37653, 23950.240234], [62.70715, 2820.274902], [64.975327, 2398.884277], [66.866623, 2682.682373], [67.054977, 2925.864502], [70.065742, 11815.958008], [81.070389, 6970.48584], [82.830994, 2756.661133], [92.547623, 6067.117188], [92.553658, 12212.576172], [93.65786, 2879.880371], [95.085899, 11044.30957], [107.085663, 6207.693848], [109.101517, 16362.817383], [113.071274, 30692.333984], [115.087051, 14831.963867], [116.070663, 7286.599609], [121.101227, 11651.753906], [123.116821, 3968.209717], [133.100784, 3129.664307], [135.116623, 24625.814453], [141.066177, 3020.07666], [148.246552, 3023.706055], [149.132248, 23023.40625], [159.076309, 181810.078125], [161.132309, 3630.351562], [163.111389, 3925.618408], [163.147903, 18119.234375], [175.148468, 3310.836914], [176.102768, 40400.757812], [177.127258, 5175.5], [177.163986, 8953.506836], [181.122299, 8045.936523], [189.164368, 5320.572754], [195.137802, 14682.646484], [203.179062, 6423.367188], [209.1539, 5126.79834], [211.793228, 3268.003662], [249.186386, 5861.583984], [252.325836, 2894.078857], [263.201324, 6315.569824], [277.217346, 3368.073975], [323.270111, 4152.435059], [359.293518, 30962.753906], [376.321136, 13118.775391], [473.375946, 8103.647461], [474.357147, 7923.783691], [491.38205, 15637.945312], [517.362854, 104832.023438], [534.389709, 459025.25]], "ms2_explained_intensity": 0.5583}, {"metadata": {"COMPOUND_NAME": "Epinephrine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "542.384000", "EXACTMASS": "541.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H51NO5/c1-20(5-12-31(38)39)25-9-10-26-24-8-7-22-18-23(13-15-32(22,2)27(24)14-16-33(25,26)3)34(4)19-30(37)21-6-11-28(35)29(36)17-21/h6,11,17,20,22-27,30,35-37H,5,7-10,12-16,18-19H2,1-4H3,(H,38,39)/t20-,22-,23?,24+,25-,26+,27+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357847", "EXTRACTSCAN": "759", "SCANS": "419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "419", "FORMULA": "C33H51NO5", "INCHIAUX": "IBVZOEDPUIOOHV-FBEHGRBYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0f6x-1900070000-594b52923ef59c2480fe"}, "peaks": [[54.39003, 2152.7146], [60.26202, 3435.838379], [60.264759, 9645.649414], [67.054932, 2793.036865], [73.995621, 2529.091064], [79.63443, 2468.855225], [81.070427, 5669.098145], [92.549309, 9713.550781], [93.070007, 3210.279785], [95.08596, 9376.37793], [103.497704, 2544.939697], [109.101692, 8741.12793], [121.101517, 8366.600586], [123.117577, 3500.452148], [135.116547, 13905.286133], [137.059738, 3150.851318], [149.132935, 17608.330078], [149.142792, 3276.4375], [151.075287, 113066.546875], [163.148132, 12654.4375], [177.127274, 6512.460938], [177.163254, 4776.52832], [181.12149, 4232.101074], [184.096619, 26446.429688], [189.164764, 3741.034912], [195.138275, 10466.800781], [203.180115, 3945.865479], [205.159622, 3070.097656], [205.516037, 2864.297119], [209.153381, 4933.176758], [249.185257, 5952.10498], [263.201019, 4336.651855], [330.815338, 3260.505127], [354.005402, 3922.455566], [359.294617, 12477.361328], [454.243652, 3324.019531], [524.371399, 16802.75], [542.383545, 190033.265625]], "ms2_explained_intensity": 0.5592}, {"metadata": {"COMPOUND_NAME": "Epinephrine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "542.384000", "EXACTMASS": "541.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H51NO5/c1-20(5-12-31(38)39)25-9-10-26-24-8-7-22-18-23(13-15-32(22,2)27(24)14-16-33(25,26)3)34(4)19-30(37)21-6-11-28(35)29(36)17-21/h6,11,17,20,22-27,30,35-37H,5,7-10,12-16,18-19H2,1-4H3,(H,38,39)/t20-,22-,23?,24+,25-,26+,27+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357848", "EXTRACTSCAN": "760", "SCANS": "420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "420", "FORMULA": "C33H51NO5", "INCHIAUX": "IBVZOEDPUIOOHV-FBEHGRBYSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udl-1900040000-56f91fb3d22906fbb238"}, "peaks": [[57.995499, 2467.443604], [60.26469, 8659.466797], [65.424789, 2506.567383], [81.070358, 7880.229492], [83.085907, 4139.01416], [91.054558, 3338.778564], [92.553268, 13856.807617], [95.085876, 11295.474609], [107.085602, 6096.340332], [109.101219, 15045.410156], [119.048531, 3170.671143], [121.101334, 14275.425781], [123.116798, 3350.894775], [133.100586, 4036.716064], [135.116882, 21801.916016], [137.059204, 4268.852539], [137.131332, 3033.328369], [149.132401, 24679.285156], [151.075241, 187467.828125], [151.087708, 7486.143555], [163.148026, 18018.841797], [177.127457, 9008.429688], [177.163315, 5257.278809], [181.122437, 4107.916504], [184.096664, 57511.34375], [189.163467, 7173.47168], [195.137985, 13238.181641], [203.179672, 4917.264648], [209.153275, 7497.42041], [217.195251, 4450.999512], [235.170044, 3247.558105], [249.184875, 9369.196289], [263.201324, 4892.291992], [323.272675, 4313.722656], [346.527557, 3416.925049], [359.293365, 24924.863281], [486.936432, 4202.252441], [524.374023, 11941.259766], [542.383179, 172421.671875]], "ms2_explained_intensity": 0.7009}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.395000", "EXACTMASS": "520.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O5/c1-18(4-11-27(34)35)23-8-9-24-22-7-5-19-16-20(32-26(28(36)37)10-6-21(33)17-31)12-14-29(19,2)25(22)13-15-30(23,24)3/h18-26,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21?,22+,23-,24+,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357849", "EXTRACTSCAN": "761", "SCANS": "421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "421", "INCHIAUX": "PLMVLZAFSMJVFF-DMFBGXOMSA-N", "FORMULA": "C30H52N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1400090000-03546b2d671fe5532973"}, "peaks": [[57.932629, 27528.251953], [61.830479, 2520.673828], [79.011467, 2427.823242], [79.138031, 2372.927246], [81.070518, 5023.803711], [82.065483, 8919.830078], [83.047348, 2831.643555], [83.086197, 2730.647461], [87.556198, 2662.881348], [87.562302, 2563.306396], [92.554047, 11618.954102], [95.085831, 7577.371094], [100.076027, 14805.635742], [107.041107, 2639.345459], [109.101349, 13386.923828], [121.101089, 6294.012695], [128.070618, 80665.351562], [133.100815, 3698.62207], [135.116562, 15098.515625], [145.09697, 29096.833984], [146.081345, 8608.800781], [149.132233, 16155.429688], [161.662888, 2621.402588], [163.107529, 36181.355469], [163.147812, 14478.348633], [170.885986, 2721.468506], [177.126999, 3736.450684], [177.164185, 3833.537842], [181.123215, 3246.875732], [189.163635, 4643.751465], [195.138016, 10421.740234], [203.179901, 4544.329102], [209.153717, 3275.702148], [213.897873, 2776.775391], [214.309357, 2974.223389], [249.183929, 5007.525879], [359.295471, 12125.62793], [466.702667, 3065.346191], [503.382263, 11157.819336], [521.394409, 533526.375], [522.398254, 3524.454834]], "ms2_explained_intensity": 0.348}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.395000", "EXACTMASS": "520.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O5/c1-18(4-11-27(34)35)23-8-9-24-22-7-5-19-16-20(32-17-21(33)6-10-26(31)28(36)37)12-14-29(19,2)25(22)13-15-30(23,24)3/h18-26,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21?,22+,23-,24+,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357850", "EXTRACTSCAN": "762", "SCANS": "422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "422", "INCHIAUX": "KLCXJCHEVKPHFP-DMFBGXOMSA-N", "FORMULA": "C30H52N2O5", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1400090000-03546b2d671fe5532973"}, "peaks": [[57.932629, 27528.251953], [61.830479, 2520.673828], [79.011467, 2427.823242], [79.138031, 2372.927246], [81.070518, 5023.803711], [82.065483, 8919.830078], [83.047348, 2831.643555], [83.086197, 2730.647461], [87.556198, 2662.881348], [87.562302, 2563.306396], [92.554047, 11618.954102], [95.085831, 7577.371094], [100.076027, 14805.635742], [107.041107, 2639.345459], [109.101349, 13386.923828], [121.101089, 6294.012695], [128.070618, 80665.351562], [133.100815, 3698.62207], [135.116562, 15098.515625], [145.09697, 29096.833984], [146.081345, 8608.800781], [149.132233, 16155.429688], [161.662888, 2621.402588], [163.107529, 36181.355469], [163.147812, 14478.348633], [170.885986, 2721.468506], [177.126999, 3736.450684], [177.164185, 3833.537842], [181.123215, 3246.875732], [189.163635, 4643.751465], [195.138016, 10421.740234], [203.179901, 4544.329102], [209.153717, 3275.702148], [213.897873, 2776.775391], [214.309357, 2974.223389], [249.183929, 5007.525879], [359.295471, 12125.62793], [466.702667, 3065.346191], [503.382263, 11157.819336], [521.394409, 533526.375], [522.398254, 3524.454834]], "ms2_explained_intensity": 0.348}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "503.421000", "EXACTMASS": "502.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C31H54N2O3/c1-21(8-13-29(35)36)26-11-12-27-25-10-9-23-20-24(33-19-7-5-6-18-32-22(2)34)14-16-30(23,3)28(25)15-17-31(26,27)4/h21,23-28,33H,5-20H2,1-4H3,(H,32,34)(H,35,36)/t21-,23-,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357851", "EXTRACTSCAN": "763", "SCANS": "423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "423", "FORMULA": "C31H54N2O3", "INCHIAUX": "LYIYWSNSLNOPQH-VZNHEGFASA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0udi-1300090000-7e0a48825fe2ec47b9ec"}, "peaks": [[52.07198, 31254.175781], [55.932461, 148295.796875], [55.935452, 1484978.125], [58.645248, 31387.101562], [67.054993, 44437.355469], [72.045021, 57817.023438], [78.952072, 30072.15625], [81.070427, 219028.796875], [83.085747, 40357.382812], [86.096977, 755447.25], [91.351418, 35225.8125], [92.548981, 106091.648438], [92.555191, 84680.632812], [95.086098, 257439.3125], [107.085739, 149232.125], [109.101334, 232925.640625], [112.630798, 32819.851562], [121.101181, 224392.6875], [123.11705, 105874.679688], [125.852791, 58586.832031], [127.075592, 40216.09375], [128.107056, 2353211.25], [133.101227, 127525.453125], [135.116684, 476202.125], [143.359177, 38506.554688], [145.133438, 6221462.5], [147.11647, 105036.726562], [149.132385, 381151.0625], [153.090729, 51978.421875], [161.131989, 56394.410156], [163.11142, 65346.90625], [163.147675, 290661.46875], [167.106339, 53530.421875], [175.146927, 53691.660156], [177.126984, 159973.71875], [177.163376, 70107.34375], [181.122391, 101196.515625], [187.149612, 72608.070312], [189.163864, 75510.078125], [193.121597, 40573.824219], [195.137833, 282136.21875], [202.831055, 44875.960938], [203.179245, 102557.75], [205.159164, 36435.6875], [205.764648, 42989.484375], [217.193283, 46394.714844], [249.18515, 135130.03125], [263.199707, 121418.53125], [292.738678, 44703.976562], [310.813385, 41877.503906], [327.121246, 38325.960938], [359.294464, 163172.71875], [419.928192, 53538.875], [503.266327, 176960.53125], [503.420197, 27026262.0], [504.422577, 146040.15625]], "ms2_explained_intensity": 0.3158}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "503.420000", "EXACTMASS": "502.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C31H54N2O3/c1-21(8-13-29(35)36)26-11-12-27-25-10-9-23-20-24(33-19-7-5-6-18-32-22(2)34)14-16-30(23,3)28(25)15-17-31(26,27)4/h21,23-28,33H,5-20H2,1-4H3,(H,32,34)(H,35,36)/t21-,23-,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357852", "EXTRACTSCAN": "764", "SCANS": "424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "424", "FORMULA": "C31H54N2O3", "INCHIAUX": "LYIYWSNSLNOPQH-VZNHEGFASA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0udi-1300090000-d2278ccc63ecdb371067"}, "peaks": [[55.935478, 29606.693359], [71.218979, 2416.538818], [72.045082, 4055.241943], [73.46888, 2511.21875], [86.097061, 15945.581055], [92.55011, 11464.563477], [93.234077, 2855.871338], [95.08596, 7802.114258], [109.101196, 5124.697266], [112.389809, 2732.759521], [121.101562, 5452.925293], [128.107071, 53236.324219], [135.116516, 9776.432617], [145.133408, 111932.195312], [147.116119, 3394.931152], [149.132553, 9335.853516], [163.147995, 6731.746582], [181.121429, 3323.955811], [194.221634, 2787.222412], [195.137863, 9147.189453], [203.627014, 2493.395752], [232.676804, 3015.963135], [250.411133, 3094.763428], [256.396393, 2756.320557], [503.420166, 545818.5]], "ms2_explained_intensity": 0.2862}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.347000", "EXACTMASS": "505.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H47NO6/c1-17(5-10-26(32)33)22-8-9-23-21-7-6-19-15-20(30-25(27(34)35)16-36-18(2)31)11-13-28(19,3)24(21)12-14-29(22,23)4/h17,19-25,30H,5-16H2,1-4H3,(H,32,33)(H,34,35)/t17-,19-,20?,21+,22-,23+,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357853", "EXTRACTSCAN": "765", "SCANS": "425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "425", "FORMULA": "C29H47NO6", "INCHIAUX": "QWRYLEWWNVYPBZ-NJVOUTKFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-2921050000-67ae6551f989f5a2fb50"}, "peaks": [[56.258251, 2261.208252], [56.2607, 8061.045898], [58.951649, 2315.338623], [65.530693, 2603.513916], [76.891609, 2282.700439], [81.070427, 11458.663086], [83.085777, 2879.843994], [88.03981, 11992.783203], [92.552223, 13393.537109], [93.069847, 3072.178711], [95.085861, 15557.350586], [102.054993, 2594.275391], [106.050148, 10715.821289], [107.085999, 7554.897461], [109.101463, 16021.324219], [121.101318, 17945.685547], [123.116966, 6951.156738], [130.050308, 5119.613281], [133.100708, 4351.536133], [135.116852, 27981.255859], [147.116577, 4489.671387], [148.060364, 45551.039062], [149.132324, 27257.427734], [151.147919, 2770.004639], [157.542603, 3515.246338], [163.147736, 23831.480469], [167.106644, 3577.43457], [175.14801, 3729.321533], [177.127426, 9228.547852], [177.163376, 8731.280273], [181.122223, 8166.473633], [189.164703, 5582.625], [195.138184, 17745.40625], [199.412674, 3030.056152], [200.718445, 2966.214355], [203.179626, 7966.512207], [205.159042, 4411.012695], [209.153458, 6266.22998], [217.195099, 5738.474609], [223.169083, 4338.768555], [231.209747, 3215.923828], [235.167892, 2868.894043], [249.14888, 2899.272949], [249.184906, 10763.123047], [250.200348, 2574.240967], [263.199799, 6128.077637], [334.225464, 3267.606201], [359.294098, 35697.347656], [412.065399, 3624.708252], [446.325287, 3961.790283], [473.06073, 2955.593018], [506.347412, 177228.234375]], "ms2_explained_intensity": 0.6395}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.347000", "EXACTMASS": "505.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H47NO6/c1-17(5-10-26(32)33)22-8-9-23-21-7-6-19-15-20(30-25(27(34)35)16-36-18(2)31)11-13-28(19,3)24(21)12-14-29(22,23)4/h17,19-25,30H,5-16H2,1-4H3,(H,32,33)(H,34,35)/t17-,19-,20?,21+,22-,23+,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357854", "EXTRACTSCAN": "766", "SCANS": "426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "426", "FORMULA": "C29H47NO6", "INCHIAUX": "QWRYLEWWNVYPBZ-NJVOUTKFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-2921050000-bc4c90d51c1d0a455098"}, "peaks": [[56.2607, 34905.820312], [60.044991, 2670.473877], [65.105171, 2934.211426], [66.364601, 2741.842773], [67.054993, 7150.035156], [67.567772, 2693.392334], [79.054863, 2908.653564], [81.070534, 40478.277344], [83.086113, 14831.952148], [88.039848, 76465.882812], [92.549454, 7252.552734], [92.555389, 5297.921875], [93.070457, 13089.226562], [95.085999, 63341.523438], [95.09166, 5758.357422], [97.101852, 2998.376465], [101.060066, 5366.306152], [102.055183, 6926.635254], [106.050194, 68554.71875], [107.085716, 32003.464844], [107.952438, 3275.199219], [109.101486, 62152.464844], [119.085838, 4706.657715], [121.101387, 58516.140625], [123.080223, 6521.700195], [123.116966, 22742.818359], [127.075333, 6640.616699], [130.049988, 37501.472656], [131.03392, 12419.824219], [133.101059, 16671.554688], [135.11676, 95904.164062], [137.096054, 5071.202637], [137.132492, 8506.324219], [145.101059, 3693.494385], [147.116608, 15728.500977], [148.047653, 3319.877197], [148.060333, 264137.46875], [149.132492, 98996.578125], [150.898163, 3429.077148], [151.111923, 9451.084961], [151.148392, 10788.189453], [153.091278, 11629.560547], [159.116714, 11609.051758], [161.132568, 18547.589844], [163.111725, 11387.25293], [163.147964, 81626.625], [165.127701, 5314.740723], [167.106949, 18009.814453], [169.122421, 5265.046387], [173.132339, 5103.811035], [175.147873, 16107.323242], [177.127289, 23612.583984], [177.163589, 36870.28125], [181.122055, 38159.109375], [187.148376, 8636.77832], [189.163376, 25555.941406], [191.142776, 7751.921387], [191.179596, 8553.073242], [193.121719, 5242.429199], [195.137817, 71436.929688], [195.155701, 3957.92041], [201.163727, 8026.766602], [203.179565, 29325.658203], [205.159302, 7558.89209], [205.195465, 4383.402344], [207.137238, 4672.349121], [209.153641, 26154.019531], [213.163391, 5566.86377], [217.159515, 5344.969727], [217.194489, 21065.333984], [219.174652, 6421.655762], [221.153778, 5844.416504], [223.169769, 10535.727539], [227.178864, 5118.320801], [228.530563, 3751.025146], [231.175751, 6320.724609], [233.189056, 3543.283203], [235.169113, 14573.325195], [237.184723, 7117.939941], [245.189545, 4183.324219], [245.226334, 9934.708984], [249.184586, 45896.945312], [259.205719, 5891.406738], [263.200226, 31035.951172], [277.216461, 15228.487305], [300.746765, 3610.435547], [303.232788, 8700.098633], [323.274506, 13254.642578], [333.780457, 3135.273193], [339.539185, 3082.629395], [341.285126, 10877.919922], [359.294159, 146900.359375], [359.339935, 5768.165527], [367.36319, 3325.44873], [446.323944, 6068.894043], [506.347717, 678030.5625], [506.42569, 32031.933594]], "ms2_explained_intensity": 0.7072}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.379000", "EXACTMASS": "495.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO3/c1-21(9-14-30(35)36)26-12-13-27-25-11-10-23-19-24(33-20-29(34)22-7-5-4-6-8-22)15-17-31(23,2)28(25)16-18-32(26,27)3/h4-8,21,23-29,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357855", "EXTRACTSCAN": "767", "SCANS": "427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "427", "FORMULA": "C32H49NO3", "INCHIAUX": "LLFAQSVDRIABHA-PIHOGDNHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0002-1600900000-fb6444960372ca0d733b"}, "peaks": [[53.151798, 9564.296875], [55.150082, 6467.822754], [55.153011, 38657.984375], [58.51347, 2734.101074], [60.19632, 2413.283691], [67.234108, 2215.877441], [81.070641, 16497.074219], [83.086021, 8521.491211], [89.091301, 3662.100098], [91.054916, 3825.057373], [92.547577, 5570.215332], [92.553177, 12890.761719], [93.070251, 7116.335938], [93.545357, 3291.92334], [95.085999, 24920.753906], [97.064613, 2861.763184], [101.059937, 3614.397705], [103.054283, 3362.354736], [107.085899, 12145.051758], [109.101486, 25985.238281], [119.085426, 3372.884521], [120.080963, 341381.71875], [121.101303, 24067.421875], [123.116959, 9705.417969], [128.417725, 3351.743896], [133.100983, 8391.333984], [135.11676, 37845.445312], [137.132523, 3741.930176], [137.628922, 2965.972412], [138.0914, 20482.832031], [145.100998, 3752.678711], [147.117081, 8282.8125], [149.096848, 4478.699707], [149.132401, 35789.921875], [161.132462, 7376.868652], [163.112122, 4732.626465], [163.147903, 26010.486328], [167.107178, 6830.504395], [175.14888, 3303.350098], [177.127289, 11484.953125], [177.163635, 7764.460938], [181.122513, 13002.200195], [181.449875, 3275.885254], [187.148712, 5866.32373], [189.163544, 8378.166992], [195.13736, 20586.251953], [203.178543, 12597.331055], [207.137955, 3257.389648], [209.152145, 6799.318359], [217.194931, 5130.250977], [236.324539, 2657.318115], [249.184692, 11970.65918], [263.2005, 6995.950684], [277.215759, 6223.331055], [314.684204, 3312.149658], [325.98941, 3438.272705], [359.292267, 18478.123047], [478.367279, 196391.828125], [479.366333, 3433.782471], [496.377991, 761148.3125]], "ms2_explained_intensity": 0.5346}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.378000", "EXACTMASS": "495.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H49NO3/c1-21(9-14-30(35)36)26-12-13-27-25-11-10-23-19-24(33-20-29(34)22-7-5-4-6-8-22)15-17-31(23,2)28(25)16-18-32(26,27)3/h4-8,21,23-29,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357856", "EXTRACTSCAN": "768", "SCANS": "428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "428", "FORMULA": "C32H49NO3", "INCHIAUX": "LLFAQSVDRIABHA-PIHOGDNHSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0002-1600900000-61a6767c1c60d1ca7ae8"}, "peaks": [[51.553959, 2060.792725], [52.022812, 2349.625732], [53.374592, 4421.02832], [55.373001, 6352.491699], [55.375992, 31130.865234], [64.300629, 2319.333252], [81.070358, 9441.181641], [82.073402, 3282.156006], [83.086182, 3548.576172], [83.752663, 2801.970703], [90.231743, 2720.797607], [92.549553, 11247.198242], [93.07048, 3093.653809], [94.514687, 2892.39502], [95.016037, 2692.469727], [95.086021, 12708.230469], [96.089706, 6855.070801], [102.015007, 2671.815186], [107.085892, 7969.799805], [109.10144, 12815.998047], [110.104973, 5489.720215], [120.08094, 192857.796875], [121.075844, 3823.914062], [121.084343, 97263.890625], [121.101151, 8967.852539], [122.088028, 13401.904297], [122.104691, 6859.68457], [122.825768, 3171.418945], [123.117149, 3897.671631], [124.12011, 4226.829102], [135.117111, 13392.996094], [136.120117, 9429.424805], [137.123459, 4201.708496], [138.091141, 11914.061523], [139.094696, 8832.538086], [140.070724, 24332.101562], [147.115509, 3217.34375], [149.132645, 11570.716797], [150.136017, 11088.161133], [161.115784, 3773.171631], [161.132233, 3939.984619], [163.14801, 10569.418945], [164.151932, 10085.130859], [167.106293, 3164.226807], [175.148117, 3243.791016], [177.127426, 3274.36792], [189.163269, 4241.661133], [195.137955, 9902.780273], [196.141602, 11397.686523], [197.146103, 2993.207275], [210.155884, 3549.471191], [249.18428, 3942.179932], [250.18837, 6830.997559], [254.11734, 5130.526855], [255.422348, 2924.612549], [278.2229, 2959.142578], [293.433716, 3389.886719], [325.283569, 2851.560303], [359.291809, 4815.631348], [360.298401, 7668.871582], [361.301331, 8134.122559], [399.41507, 2905.225342], [465.016998, 3363.883057], [480.374237, 93291.257812], [498.384644, 606899.6875]], "ms2_explained_intensity": 0.2712}, {"metadata": {"COMPOUND_NAME": "Phosphoethanolamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.313000", "EXACTMASS": "499.306", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46NO6P/c1-17(4-9-24(28)29)21-7-8-22-20-6-5-18-16-19(27-14-15-33-34(30,31)32)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)(H2,30,31,32)/t17-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357857", "EXTRACTSCAN": "769", "SCANS": "429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "429", "FORMULA": "C26H46NO6P", "INCHIAUX": "UYMRRAMTPIORDU-ZUYASDFJSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0udi-1100590000-8c82800074658d97c32d"}, "peaks": [[55.590199, 9416.501953], [62.555988, 2131.503662], [71.765259, 3005.029297], [81.374329, 2597.915771], [88.54512, 2302.028809], [92.551247, 13860.868164], [93.349907, 2684.10083], [121.100723, 3671.987061], [135.11673, 5694.04248], [142.026321, 29070.117188], [163.14801, 3582.144775], [184.531158, 3006.400146], [359.294373, 5254.959961], [384.328705, 2987.370117], [402.336029, 99897.664062], [468.141693, 2630.621582], [482.302399, 8192.860352], [486.859131, 3215.757324], [500.312897, 203234.84375]], "ms2_explained_intensity": 0.3896}, {"metadata": {"COMPOUND_NAME": "Alanine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "448.342000", "EXACTMASS": "447.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H45NO4/c1-16(5-10-24(29)30)21-8-9-22-20-7-6-18-15-19(28-17(2)25(31)32)11-13-26(18,3)23(20)12-14-27(21,22)4/h16-23,28H,5-15H2,1-4H3,(H,29,30)(H,31,32)/t16-,17?,18-,19?,20+,21-,22+,23+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357858", "EXTRACTSCAN": "770", "SCANS": "430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "430", "FORMULA": "C27H45NO4", "INCHIAUX": "YCIZYLLOAZMATJ-WVURHFAMSA-N", "SELFIES": "[C][C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-2931700000-f343d9cc05d66225f715"}, "peaks": [[58.192402, 2115.207031], [60.642029, 2069.843506], [61.285271, 2320.258789], [67.054947, 5199.628906], [80.943611, 2658.740234], [81.070541, 35144.320312], [83.086288, 15413.530273], [90.055481, 117731.5625], [92.548279, 7654.587891], [92.554543, 7340.145996], [93.070297, 10712.203125], [95.086014, 55369.457031], [99.045143, 2756.317871], [101.059883, 6193.199707], [107.085777, 23975.9375], [109.10144, 52315.589844], [119.085732, 5021.958984], [121.10125, 48256.957031], [123.117088, 28246.556641], [127.075333, 5449.30127], [133.101044, 11027.116211], [135.116821, 88785.742188], [135.124908, 1941.258179], [137.096237, 4370.728027], [137.132416, 11414.399414], [141.091309, 5678.915527], [145.100784, 3830.059814], [147.106613, 3194.676514], [147.116287, 14765.683594], [149.096207, 4879.278809], [149.123398, 2447.597412], [149.132385, 112718.1875], [151.111588, 9834.275391], [151.147766, 9345.052734], [153.091049, 9834.323242], [155.106506, 3647.288086], [157.103378, 3569.960693], [159.116501, 8908.244141], [161.132172, 14060.867188], [163.111542, 7248.413086], [163.135941, 1942.006714], [163.147903, 82648.9375], [165.127747, 5979.770508], [167.10675, 14012.729492], [173.132202, 9028.106445], [175.148132, 9789.722656], [177.12738, 23533.126953], [177.163406, 34300.792969], [181.121902, 35321.679688], [185.131668, 3391.228027], [187.148071, 15163.347656], [189.163254, 23338.056641], [191.143082, 6947.193848], [191.179977, 7096.46582], [193.121552, 5634.869141], [195.137665, 57615.960938], [199.147217, 3570.772217], [203.17894, 31180.419922], [205.158569, 14426.010742], [205.194763, 4276.547363], [207.137741, 5834.651367], [209.153519, 23946.0], [213.163696, 5530.121094], [217.195251, 25271.333984], [219.175522, 6413.033203], [219.209213, 3966.215332], [221.153503, 6924.770996], [223.169266, 12292.522461], [227.178253, 4164.747559], [231.176178, 7030.594727], [231.210403, 8916.057617], [235.169617, 18464.662109], [241.169693, 2752.570312], [241.194778, 6258.150391], [245.189438, 5570.500977], [245.226013, 12050.457031], [249.184662, 40043.964844], [259.205414, 5900.137695], [263.200134, 35483.75], [277.216156, 15094.801758], [289.218231, 3391.904785], [303.232239, 5136.227051], [323.272888, 13685.536133], [341.284241, 12368.75293], [359.259216, 3786.687256], [359.293762, 143956.28125], [394.339325, 3115.01123], [427.583527, 2969.543945], [448.341522, 743247.1875]], "ms2_explained_intensity": 0.6601}, {"metadata": {"COMPOUND_NAME": "Alanine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "448.342000", "EXACTMASS": "447.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H45NO4/c1-16(5-10-24(29)30)21-8-9-22-20-7-6-18-15-19(28-17(2)25(31)32)11-13-26(18,3)23(20)12-14-27(21,22)4/h16-23,28H,5-15H2,1-4H3,(H,29,30)(H,31,32)/t16-,17?,18-,19?,20+,21-,22+,23+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357859", "EXTRACTSCAN": "771", "SCANS": "431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "431", "FORMULA": "C27H45NO4", "INCHIAUX": "YCIZYLLOAZMATJ-WVURHFAMSA-N", "SELFIES": "[C][C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-4931600000-c3747df130dabaf8c535"}, "peaks": [[50.434391, 2391.566406], [51.398159, 2184.52002], [51.824699, 2776.320312], [55.022369, 2034.623535], [55.655201, 2295.50293], [59.875832, 2296.445557], [67.054901, 5558.804688], [79.054626, 2854.769043], [81.070557, 32709.160156], [83.086029, 11878.155273], [90.049828, 5072.365234], [90.055519, 125899.226562], [92.553383, 11603.074219], [93.070473, 5102.982422], [95.08606, 45137.5625], [97.065163, 2926.770264], [101.059982, 3011.77002], [105.07032, 3381.057129], [107.085907, 20096.128906], [109.101517, 32250.208984], [119.085426, 5117.257324], [121.101318, 35117.242188], [122.972832, 2878.195312], [123.117027, 16365.892578], [127.07576, 6246.366211], [131.085419, 3136.51709], [133.101212, 9439.46875], [135.116776, 63864.820312], [137.095779, 3950.643799], [137.132248, 8274.917969], [147.116699, 9666.899414], [149.096191, 4201.207031], [149.132401, 73606.960938], [151.112122, 8339.387695], [151.147842, 4403.924805], [153.091263, 6381.836426], [159.116684, 7589.042969], [161.13269, 8994.637695], [163.111115, 6266.395508], [163.147949, 57129.070312], [163.160294, 4558.268066], [167.106873, 11366.833008], [175.148422, 11788.080078], [177.127716, 17969.460938], [177.164078, 27214.251953], [181.122574, 17901.240234], [187.148331, 8015.540039], [189.163483, 15978.444336], [191.143555, 4162.344238], [191.179321, 4055.572754], [193.122009, 2733.632568], [195.137558, 50577.867188], [201.162933, 3719.5625], [203.179642, 17725.140625], [205.157898, 5379.34082], [207.136917, 4135.525391], [209.153259, 17984.189453], [213.163773, 3582.911377], [217.194427, 16764.923828], [219.174683, 2890.78125], [221.153, 3468.854248], [223.169174, 7654.969238], [227.179611, 3829.711914], [231.174942, 4350.452148], [231.212524, 6046.287598], [235.169174, 9663.071289], [237.161011, 2724.075195], [237.185562, 4445.149414], [241.194839, 4647.545898], [245.227997, 6886.300293], [249.184784, 31464.144531], [259.204529, 6126.929688], [263.200867, 26232.300781], [277.216309, 11558.244141], [285.756287, 2618.539551], [303.229462, 4363.384277], [323.272034, 14332.464844], [341.283142, 9771.904297], [359.293976, 97325.585938], [448.341583, 434738.375]], "ms2_explained_intensity": 0.6983}, {"metadata": {"COMPOUND_NAME": "Arginine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "533.406000", "EXACTMASS": "532.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N4O4/c1-18(6-11-26(35)36)22-9-10-23-21-8-7-19-17-20(34-25(27(37)38)5-4-16-33-28(31)32)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25,34H,4-17H2,1-3H3,(H,35,36)(H,37,38)(H4,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,25?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357860", "EXTRACTSCAN": "772", "SCANS": "432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "432", "INCHIAUX": "RGNLDSBDMCQZSG-SWUSJMOOSA-N", "FORMULA": "C30H52N4O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-001i-1500190000-6fa39a402b45337a7ce5"}, "peaks": [[52.70623, 22132.041016], [59.263908, 25292.492188], [59.26722, 210001.984375], [60.056412, 34271.664062], [60.236141, 4789.654785], [63.639069, 6165.956055], [70.06218, 12379.8125], [70.065887, 227812.296875], [72.08149, 83506.0625], [73.729553, 5293.900879], [81.070381, 27814.480469], [92.546593, 5497.125], [92.551331, 45317.332031], [93.070297, 10887.001953], [95.086052, 48105.625], [97.076408, 24916.574219], [98.060349, 17549.806641], [105.542068, 6332.357422], [107.085953, 10652.117188], [109.101532, 45127.796875], [112.087196, 295707.75], [114.102814, 429803.5625], [115.086594, 28527.363281], [116.070847, 348273.21875], [116.077583, 6271.646973], [119.575943, 5356.720703], [121.101173, 30669.904297], [123.117554, 10994.338867], [127.076363, 5698.887695], [130.097443, 156322.953125], [133.101196, 12524.257812], [133.349243, 14885.121094], [135.116776, 69557.03125], [137.13205, 10397.855469], [140.082016, 14180.296875], [145.101105, 6605.424316], [147.116821, 12490.573242], [149.132309, 75275.539062], [151.11174, 7345.691406], [153.091675, 6983.495117], [158.078857, 15574.041016], [158.092285, 606089.0625], [158.105927, 14290.314453], [161.131897, 8380.267578], [163.14798, 62183.738281], [167.10614, 8631.566406], [175.118774, 105337.273438], [175.149368, 7964.782715], [177.12735, 25043.207031], [177.164062, 14716.453125], [181.122559, 28275.167969], [187.148682, 10543.099609], [189.164108, 8049.643555], [191.142776, 10549.882812], [195.137985, 44520.738281], [203.179474, 20417.572266], [205.158783, 10799.586914], [209.153824, 15222.515625], [223.16626, 7446.330078], [249.185287, 23985.298828], [263.201294, 16099.100586], [270.329407, 7831.946777], [323.27536, 7628.254883], [359.293701, 63835.066406], [376.31958, 14275.241211], [385.868134, 6273.950195], [408.84845, 8285.398438], [430.318878, 7503.941895], [430.367523, 226138.625], [470.373779, 11332.874023], [473.372589, 14337.211914], [474.357483, 435047.71875], [487.399353, 39736.609375], [489.414642, 78701.164062], [507.850372, 6542.583984], [515.394592, 66124.132812], [516.380737, 8791.193359], [533.240479, 22629.021484], [533.405762, 3899028.25]], "ms2_explained_intensity": 0.4592}, {"metadata": {"COMPOUND_NAME": "Arginine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "533.406000", "EXACTMASS": "532.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N4O4/c1-18(6-11-26(35)36)22-9-10-23-21-8-7-19-17-20(34-28(32)33-16-4-5-25(31)27(37)38)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25H,4-17,31H2,1-3H3,(H,35,36)(H,37,38)(H3,32,33,34)/t18-,19-,20?,21+,22-,23+,24+,25?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357861", "EXTRACTSCAN": "773", "SCANS": "433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "433", "INCHIAUX": "AKYMXQPPOLYBSK-SWUSJMOOSA-N", "FORMULA": "C30H52N4O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-001i-1500190000-6fa39a402b45337a7ce5"}, "peaks": [[52.70623, 22132.041016], [59.263908, 25292.492188], [59.26722, 210001.984375], [60.056412, 34271.664062], [60.236141, 4789.654785], [63.639069, 6165.956055], [70.06218, 12379.8125], [70.065887, 227812.296875], [72.08149, 83506.0625], [73.729553, 5293.900879], [81.070381, 27814.480469], [92.546593, 5497.125], [92.551331, 45317.332031], [93.070297, 10887.001953], [95.086052, 48105.625], [97.076408, 24916.574219], [98.060349, 17549.806641], [105.542068, 6332.357422], [107.085953, 10652.117188], [109.101532, 45127.796875], [112.087196, 295707.75], [114.102814, 429803.5625], [115.086594, 28527.363281], [116.070847, 348273.21875], [116.077583, 6271.646973], [119.575943, 5356.720703], [121.101173, 30669.904297], [123.117554, 10994.338867], [127.076363, 5698.887695], [130.097443, 156322.953125], [133.101196, 12524.257812], [133.349243, 14885.121094], [135.116776, 69557.03125], [137.13205, 10397.855469], [140.082016, 14180.296875], [145.101105, 6605.424316], [147.116821, 12490.573242], [149.132309, 75275.539062], [151.11174, 7345.691406], [153.091675, 6983.495117], [158.078857, 15574.041016], [158.092285, 606089.0625], [158.105927, 14290.314453], [161.131897, 8380.267578], [163.14798, 62183.738281], [167.10614, 8631.566406], [175.118774, 105337.273438], [175.149368, 7964.782715], [177.12735, 25043.207031], [177.164062, 14716.453125], [181.122559, 28275.167969], [187.148682, 10543.099609], [189.164108, 8049.643555], [191.142776, 10549.882812], [195.137985, 44520.738281], [203.179474, 20417.572266], [205.158783, 10799.586914], [209.153824, 15222.515625], [223.16626, 7446.330078], [249.185287, 23985.298828], [263.201294, 16099.100586], [270.329407, 7831.946777], [323.27536, 7628.254883], [359.293701, 63835.066406], [376.31958, 14275.241211], [385.868134, 6273.950195], [408.84845, 8285.398438], [430.318878, 7503.941895], [430.367523, 226138.625], [470.373779, 11332.874023], [473.372589, 14337.211914], [474.357483, 435047.71875], [487.399353, 39736.609375], [489.414642, 78701.164062], [507.850372, 6542.583984], [515.394592, 66124.132812], [516.380737, 8791.193359], [533.240479, 22629.021484], [533.405762, 3899028.25]], "ms2_explained_intensity": 0.4592}, {"metadata": {"COMPOUND_NAME": "Asparagine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.348000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-16(4-9-25(32)33)20-7-8-21-19-6-5-17-14-18(30-23(26(34)35)15-24(29)31)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,30H,4-15H2,1-3H3,(H2,29,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357862", "EXTRACTSCAN": "774", "SCANS": "434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "434", "FORMULA": "C28H46N2O5", "INCHIAUX": "LOLNQDCEZIFYPH-HAKYOZRXSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000x-2910700000-831499a01ec575365c17"}, "peaks": [[54.59404, 35326.652344], [64.278503, 2994.522949], [67.020317, 2475.509766], [74.024467, 7068.722168], [77.759102, 2705.260742], [81.070618, 20458.261719], [83.086182, 5939.608398], [87.005692, 2801.371582], [87.055817, 72063.984375], [88.039848, 5324.99707], [88.591133, 2750.210693], [92.550888, 19880.318359], [95.086067, 30577.001953], [97.102028, 4084.456787], [105.069809, 3788.863037], [107.085739, 15731.876953], [109.101479, 26168.824219], [111.342796, 2554.042725], [116.034538, 17936.640625], [119.085907, 4494.379883], [121.101044, 19964.875], [123.11676, 13184.374023], [124.356842, 3036.044922], [133.060715, 434811.53125], [133.100998, 8679.306641], [135.116669, 50334.078125], [135.126465, 3969.714844], [137.219391, 2991.747803], [143.994659, 2622.912598], [147.116409, 7033.364746], [149.095947, 5599.366699], [149.121201, 5998.480957], [149.132431, 55118.042969], [153.090881, 5216.064941], [155.220139, 2833.317139], [159.116806, 6110.470215], [161.132431, 8952.308594], [163.111511, 5338.870117], [163.147598, 42043.871094], [167.10672, 8150.141113], [173.132614, 4350.150391], [175.148331, 8080.313477], [177.127563, 12433.463867], [177.163254, 15737.547852], [181.122238, 15510.621094], [187.147354, 3342.026855], [189.163589, 14889.453125], [191.143158, 5834.135742], [193.122528, 3406.950439], [195.137924, 30782.222656], [201.163696, 4646.066406], [203.179306, 14032.629883], [204.753983, 3208.297363], [205.15892, 10048.400391], [207.137817, 3201.455322], [209.152969, 13676.865234], [217.194824, 10124.652344], [219.174484, 3860.906006], [221.153671, 3953.488037], [223.169525, 3465.211182], [231.210297, 3928.327148], [235.168594, 7594.129395], [245.227127, 5799.210449], [249.18457, 18900.076172], [263.200134, 13790.788086], [277.216217, 6889.31543], [290.562256, 2771.195557], [303.232544, 4278.067871], [323.271271, 6030.253418], [339.355652, 2890.983398], [341.284607, 4805.941895], [357.278595, 11058.768555], [359.29361, 58251.574219], [420.720581, 3203.873779], [432.310791, 20318.394531], [445.338837, 3196.166504], [476.939423, 3167.237305], [491.34729, 661470.6875]], "ms2_explained_intensity": 0.616}, {"metadata": {"COMPOUND_NAME": "Asparagine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.348000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-16(4-9-25(32)33)20-7-8-21-19-6-5-17-14-18(30-23(26(34)35)15-24(29)31)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,30H,4-15H2,1-3H3,(H2,29,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357863", "EXTRACTSCAN": "775", "SCANS": "435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "435", "FORMULA": "C28H46N2O5", "INCHIAUX": "LOLNQDCEZIFYPH-HAKYOZRXSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000x-2910800000-c866ee3e248b1b040566"}, "peaks": [[54.594051, 21819.585938], [57.695061, 2406.344238], [57.837181, 2381.44043], [60.903549, 2139.265869], [65.009644, 2466.681152], [75.303284, 2634.845703], [81.070572, 15159.234375], [83.086082, 3644.810059], [87.055878, 32939.738281], [88.040001, 3766.573975], [92.549377, 9794.826172], [92.55558, 6078.661621], [93.070374, 3782.672363], [95.085876, 16326.734375], [107.085709, 9037.052734], [109.10128, 19376.537109], [113.793739, 2468.69043], [116.03466, 7355.193848], [118.973953, 2923.558594], [121.093491, 2901.034912], [121.101097, 18890.789062], [123.005051, 2583.346924], [123.11657, 7548.900879], [132.064758, 2752.408447], [133.060745, 227935.484375], [133.101242, 3467.497314], [133.573441, 3295.477783], [135.116592, 29640.019531], [135.606323, 2741.153076], [137.132858, 3457.125244], [147.116745, 8587.664062], [149.132324, 34796.621094], [151.147858, 2715.820557], [153.091492, 3127.484131], [161.132843, 3412.781738], [163.147659, 26690.712891], [167.107132, 5886.167969], [175.147812, 4831.304688], [177.127243, 6500.003418], [177.163452, 12020.25293], [181.122055, 8168.514648], [187.147736, 5475.349609], [189.164215, 8193.59668], [195.13855, 15307.957031], [203.179459, 12543.069336], [204.711777, 2804.717529], [205.159073, 5322.370117], [209.153915, 6421.51123], [217.194794, 5977.84082], [221.154968, 3261.193604], [231.173553, 2781.609375], [236.64827, 2981.885742], [241.194717, 3307.536621], [245.373138, 2793.218994], [249.184692, 13855.199219], [263.200256, 8231.375], [277.214661, 6463.793457], [323.27243, 3059.45874], [359.294189, 38457.515625], [398.168488, 3093.312256], [420.773254, 3575.934814], [432.31131, 17062.960938], [432.81076, 3293.593506], [445.341766, 4147.658203], [483.364471, 3181.545898], [491.347382, 446435.03125]], "ms2_explained_intensity": 0.5604}, {"metadata": {"COMPOUND_NAME": "Asparagine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "513.330000", "EXACTMASS": "490.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O5/c1-16(4-9-25(32)33)20-7-8-21-19-6-5-17-14-18(30-23(26(34)35)15-24(29)31)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,30H,4-15H2,1-3H3,(H2,29,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357864", "EXTRACTSCAN": "776", "SCANS": "436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "436", "FORMULA": "C28H46N2O5", "INCHIAUX": "LOLNQDCEZIFYPH-HAKYOZRXSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-03di-1100290000-eff4d56c861433b55f4c"}, "peaks": [[57.036461, 13329.857422], [64.212708, 2726.02002], [88.854927, 2441.323975], [92.552902, 15196.998047], [95.450783, 2483.675049], [113.384987, 2520.310791], [138.015991, 45507.515625], [155.042328, 11761.478516], [259.924438, 2704.979004], [281.416962, 3272.408936], [375.134613, 2902.53125], [410.30188, 16850.228516], [453.389282, 3738.153809], [454.292175, 49786.3125], [469.338776, 7652.539551], [513.329163, 280535.28125]], "ms2_explained_intensity": 0.2902}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.331000", "EXACTMASS": "491.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(29-23(26(34)35)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,29H,4-15H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357865", "EXTRACTSCAN": "777", "SCANS": "437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "437", "FORMULA": "C28H45NO6", "INCHIAUX": "XTJIIIUIFFGHTD-HAKYOZRXSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00l6-1910300000-b1a15f2ccb33354b9a4b"}, "peaks": [[54.701069, 3183.815674], [54.703442, 10153.952148], [54.706558, 8344.65332], [59.05727, 2442.538818], [59.58482, 2580.843506], [67.055031, 2534.917236], [74.024162, 6438.862793], [81.070488, 15071.670898], [83.086617, 3726.376709], [86.060593, 13490.101562], [88.039726, 14617.669922], [91.055099, 4470.435059], [92.549393, 10652.402344], [92.555618, 4710.493164], [93.070877, 5190.538574], [95.085999, 23975.804688], [97.065369, 3062.915527], [101.060783, 3276.206299], [107.086166, 11159.452148], [109.101357, 18029.089844], [116.034569, 13287.260742], [117.070023, 118560.78125], [117.078201, 4720.276855], [118.086502, 4367.053223], [121.101303, 17513.869141], [123.108467, 2412.218994], [123.117363, 9501.914062], [131.085571, 47272.402344], [132.065475, 51349.808594], [133.060867, 5298.012695], [133.069138, 16172.316406], [133.101517, 4218.944824], [134.044754, 78933.484375], [134.070587, 5988.826172], [134.081299, 6053.63623], [135.116653, 26377.671875], [137.133362, 3513.178711], [145.101501, 4177.741699], [147.116196, 3775.068115], [149.132416, 37075.542969], [150.13591, 3320.174316], [159.117477, 5983.533691], [161.133087, 4841.817383], [163.111435, 2866.336426], [163.148026, 23616.773438], [167.1073, 4826.766602], [170.290176, 3150.073486], [175.107941, 6653.085938], [175.148361, 4359.052734], [177.128296, 9846.091797], [177.164001, 11300.457031], [181.123001, 10793.741211], [185.215897, 2770.174316], [189.164322, 9976.456055], [191.143829, 5518.63916], [191.179245, 3341.434814], [195.137222, 17858.128906], [201.163818, 37805.0], [203.180573, 9803.891602], [205.160156, 5406.584961], [209.154724, 8287.207031], [217.196335, 4725.564941], [235.168991, 6005.070312], [245.227859, 3311.781982], [246.819748, 3168.240234], [249.185333, 11041.441406], [263.201263, 8352.890625], [277.217316, 3705.324219], [323.274139, 5850.008789], [341.28598, 3735.227783], [359.293854, 42098.292969], [361.300568, 5301.40918], [492.351044, 219096.34375], [500.315704, 2921.203125]], "ms2_explained_intensity": 0.7123}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.331000", "EXACTMASS": "491.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(29-23(26(34)35)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,29H,4-15H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357866", "EXTRACTSCAN": "778", "SCANS": "438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "438", "FORMULA": "C28H45NO6", "INCHIAUX": "XTJIIIUIFFGHTD-HAKYOZRXSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-2921500000-1a3b00491fec6b5c1cbb"}, "peaks": [[54.703388, 22840.8125], [58.062969, 2480.790771], [67.055038, 3232.278076], [73.002457, 2328.634521], [74.024178, 4675.734375], [81.070518, 22584.625], [83.085922, 10044.879883], [88.039833, 12111.913086], [88.268112, 3780.947754], [92.549431, 15944.569336], [92.555649, 4895.01709], [93.070419, 5709.750488], [95.086113, 38227.421875], [98.856049, 2849.080566], [107.085831, 16314.231445], [109.101463, 34062.371094], [116.034126, 19159.955078], [121.101227, 26537.296875], [123.116928, 15118.324219], [133.101318, 10196.897461], [134.034302, 5625.97168], [134.044739, 155632.421875], [135.116745, 60109.101562], [137.132401, 7014.693848], [147.116669, 7423.481445], [149.120026, 3429.161865], [149.132324, 68000.335938], [150.398376, 2848.043213], [151.111221, 3904.817139], [151.148621, 3245.246338], [153.090744, 4633.188477], [159.116913, 6395.226074], [161.132416, 11867.96875], [163.111954, 4153.766113], [163.147919, 58359.464844], [167.1064, 11374.669922], [175.14827, 8278.981445], [177.12796, 14612.291992], [177.163605, 25533.810547], [181.122498, 17418.09375], [187.148712, 3714.47583], [189.163452, 17221.474609], [191.143661, 8205.987305], [191.178879, 5001.258789], [193.122284, 4713.895996], [194.085831, 3405.75], [195.137802, 38055.75], [201.163132, 5819.840332], [203.178925, 17805.013672], [205.15834, 7902.769531], [205.176529, 3080.861328], [207.13797, 3961.867188], [209.153214, 13644.342773], [213.163223, 3940.026123], [217.194901, 13261.244141], [219.173355, 4962.231934], [221.152466, 3871.068848], [223.168427, 5758.554199], [227.178711, 3658.189453], [231.173737, 3906.797607], [231.210556, 5814.342285], [235.168655, 12506.693359], [245.189499, 3379.767822], [245.226547, 6830.716309], [249.184525, 28558.910156], [259.205414, 4780.244141], [263.200287, 19015.025391], [277.216095, 11437.857422], [303.231079, 6803.51709], [323.27298, 8000.068359], [341.282257, 9463.000977], [359.293793, 98957.414062], [492.331329, 440246.5625]], "ms2_explained_intensity": 0.6751}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.346000", "EXACTMASS": "505.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO6/c1-17(4-10-25(31)32)21-7-8-22-20-6-5-18-16-19(30-24(27(35)36)9-11-26(33)34)12-14-28(18,2)23(20)13-15-29(21,22)3/h17-24,30H,4-16H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357867", "EXTRACTSCAN": "779", "SCANS": "439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "439", "FORMULA": "C29H47NO6", "INCHIAUX": "KUFOUZUFKQQQNX-IFQAWXPXSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-3501090000-e1f481893377f2230313"}, "peaks": [[50.03936, 2256.504395], [52.836658, 2222.594971], [56.26054, 6254.052246], [60.06546, 2369.985107], [60.95734, 2429.772705], [62.90234, 2197.572021], [81.07032, 3357.229492], [83.282623, 2565.949951], [92.552696, 17710.480469], [95.086121, 4775.70459], [107.085854, 4129.841797], [109.101784, 5935.291016], [118.251717, 2497.325439], [121.101402, 3288.178711], [123.116447, 3158.982666], [130.049744, 6763.062988], [135.117096, 6456.789551], [148.060333, 23413.595703], [149.132568, 7279.635742], [163.147995, 4808.489746], [181.122482, 3705.226562], [182.82782, 3065.932129], [195.138504, 4680.485352], [201.694565, 2738.162109], [300.272614, 3050.686523], [359.294647, 13549.589844], [488.28714, 6715.74707], [491.911957, 3044.119385], [506.348175, 118779.703125], [506.428497, 7380.960938]], "ms2_explained_intensity": 0.3397}, {"metadata": {"COMPOUND_NAME": "Glutamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.363000", "EXACTMASS": "504.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O5/c1-17(4-11-26(33)34)21-7-8-22-20-6-5-18-16-19(31-24(27(35)36)9-10-25(30)32)12-14-28(18,2)23(20)13-15-29(21,22)3/h17-24,31H,4-16H2,1-3H3,(H2,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357868", "EXTRACTSCAN": "780", "SCANS": "440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "440", "FORMULA": "C29H48N2O5", "INCHIAUX": "UUHOJAXPZJQLFO-IFQAWXPXSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-1800090000-fb1aea5f5e7d3390afbc"}, "peaks": [[51.497841, 2418.855957], [54.874062, 2527.87207], [56.148418, 4397.158691], [56.15134, 41428.261719], [59.308868, 3097.750732], [62.820721, 2653.326904], [63.980968, 2568.70874], [66.734497, 2635.392822], [67.660477, 2434.595947], [81.070328, 13158.570312], [82.026543, 2869.192627], [83.085953, 7793.789062], [84.044937, 29201.103516], [92.549377, 10396.158203], [92.55555, 5495.141602], [93.070557, 6413.244629], [95.086151, 19945.136719], [96.259232, 3187.895996], [101.060051, 2597.411865], [101.071297, 15139.533203], [104.64856, 2644.592285], [107.08606, 3676.328369], [109.101646, 19036.914062], [121.101387, 20221.003906], [123.11689, 9473.972656], [123.681778, 2600.228027], [127.075188, 2998.700439], [129.342758, 2659.88623], [130.049866, 289289.46875], [133.101257, 5513.863281], [135.11676, 32527.007812], [137.095322, 3100.103271], [137.132736, 3658.209229], [147.076309, 211630.109375], [147.116257, 4173.541504], [149.132538, 30980.189453], [153.090485, 4700.352539], [161.132538, 7911.54541], [162.985535, 3653.495361], [163.147766, 20751.986328], [165.128128, 3932.654297], [167.106964, 3783.075195], [177.127457, 11166.672852], [177.163315, 8586.390625], [181.122742, 7661.109863], [187.148331, 3790.340088], [189.163742, 9154.979492], [195.137573, 18803.224609], [203.179367, 8906.841797], [205.158737, 3992.103271], [209.153, 5465.139648], [217.194412, 5218.271973], [235.170074, 4377.121582], [236.199768, 3171.637451], [249.18428, 12158.819336], [263.200439, 5563.287598], [267.634491, 3073.31665], [279.835876, 3942.281738], [323.273315, 5293.273926], [359.294159, 28563.591797], [433.15152, 3317.533447], [459.358643, 10134.136719], [505.362793, 781937.4375]], "ms2_explained_intensity": 0.5111}, {"metadata": {"COMPOUND_NAME": "Glutamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.363000", "EXACTMASS": "504.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O5/c1-17(4-11-26(33)34)21-7-8-22-20-6-5-18-16-19(31-24(27(35)36)9-10-25(30)32)12-14-28(18,2)23(20)13-15-29(21,22)3/h17-24,31H,4-16H2,1-3H3,(H2,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357869", "EXTRACTSCAN": "781", "SCANS": "441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "441", "FORMULA": "C29H48N2O5", "INCHIAUX": "UUHOJAXPZJQLFO-IFQAWXPXSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-1600090000-4ca4c28b4acd9a07d483"}, "peaks": [[56.15136, 17611.519531], [63.6754, 2373.477051], [67.03511, 2511.829834], [72.058113, 2237.739014], [77.315971, 2627.33252], [81.070343, 7004.580078], [84.045036, 7619.48291], [91.312401, 2470.740967], [92.550133, 12190.645508], [95.085861, 7961.606445], [107.086433, 4000.130615], [108.417778, 2430.35498], [109.101791, 7404.992188], [118.289612, 2967.872803], [121.101433, 7521.475098], [123.116837, 4287.580566], [130.049896, 94404.039062], [135.116547, 14905.307617], [147.076416, 66597.757812], [149.132599, 12859.673828], [159.410294, 3212.404785], [163.148041, 11511.392578], [167.706467, 2585.494385], [171.479324, 2983.02832], [175.148804, 2907.847412], [177.12738, 6024.961914], [177.163284, 3779.633301], [182.644485, 2683.128418], [189.165253, 3959.369141], [195.137863, 7265.362793], [209.154877, 3932.831787], [249.184326, 5174.753418], [277.217285, 3165.949219], [282.024811, 3642.068359], [323.272888, 3492.585449], [359.293793, 12346.746094], [376.315826, 3021.386475], [459.357361, 5018.398438], [486.651428, 4247.703125], [505.363037, 346305.78125]], "ms2_explained_intensity": 0.4307}, {"metadata": {"COMPOUND_NAME": "Glycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "434.326000", "EXACTMASS": "433.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43NO4/c1-16(4-9-23(28)29)20-7-8-21-19-6-5-17-14-18(27-15-24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,27H,4-15H2,1-3H3,(H,28,29)(H,30,31)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357870", "EXTRACTSCAN": "782", "SCANS": "442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "442", "FORMULA": "C26H43NO4", "INCHIAUX": "DCMRJBHHLUDHFO-CIEJEQFESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-001i-2932600000-c1c42e79aa3157ac0d8e"}, "peaks": [[55.055, 8512.042969], [67.05484, 17877.291016], [69.070473, 8523.661133], [76.040001, 239973.296875], [81.070503, 85964.960938], [83.08606, 39502.253906], [91.055153, 6701.487793], [92.551521, 35884.023438], [93.070229, 30173.802734], [95.086014, 175960.5], [97.065193, 7487.054199], [97.101387, 16526.253906], [101.060257, 13237.879883], [103.696968, 7662.315918], [107.085793, 76523.078125], [109.065308, 7271.459473], [109.094414, 12577.064453], [109.101372, 159284.1875], [119.085617, 11886.427734], [121.101303, 146703.34375], [123.116837, 68018.59375], [127.07515, 18727.066406], [131.085052, 8914.235352], [133.101151, 44196.835938], [135.079941, 14807.754883], [135.11673, 257768.59375], [137.095703, 8741.086914], [137.132309, 38447.242188], [141.090652, 12226.876953], [145.100739, 15106.125], [147.116562, 35495.925781], [149.095673, 17774.203125], [149.132416, 324107.8125], [149.144638, 13343.765625], [151.111664, 31872.326172], [151.147888, 21514.716797], [153.09082, 30553.492188], [153.12706, 6353.84668], [155.106247, 9161.086914], [159.116425, 18745.341797], [161.132233, 33936.800781], [163.111572, 29755.189453], [163.147949, 236158.453125], [163.161377, 7983.630371], [165.127457, 10298.15918], [165.163879, 9581.060547], [167.106369, 48032.1875], [173.132263, 11499.443359], [175.147202, 36078.917969], [177.127411, 59809.140625], [177.16362, 117316.335938], [181.122208, 72262.195312], [185.227707, 7648.513184], [187.148026, 31608.087891], [189.163437, 74870.914062], [191.142822, 26547.582031], [191.180161, 20455.736328], [193.121353, 13360.463867], [195.137878, 177199.34375], [199.147934, 9721.416992], [201.163376, 20049.130859], [203.179214, 98468.140625], [205.158508, 40154.148438], [207.1371, 15716.952148], [209.153564, 68991.851562], [213.163376, 21473.636719], [217.194611, 55236.890625], [219.17485, 19181.884766], [219.21106, 10996.084961], [221.154205, 13455.915039], [223.169388, 41943.378906], [223.728043, 7513.595703], [227.178833, 13964.477539], [231.174271, 17508.324219], [231.210617, 19877.537109], [235.169617, 36263.65625], [237.185898, 10793.158203], [241.194977, 13057.152344], [245.189011, 19045.205078], [245.226364, 29653.417969], [249.184586, 131956.765625], [259.203674, 17518.255859], [263.200073, 97471.390625], [275.20285, 8829.683594], [277.216553, 50296.8125], [289.21524, 15503.859375], [303.231934, 24012.71875], [317.246613, 15235.643555], [323.272278, 50617.871094], [341.282806, 38669.117188], [357.590973, 7130.228516], [359.293884, 484698.15625], [359.339844, 16314.235352], [374.50293, 7295.061523], [434.325867, 1668114.875]], "ms2_explained_intensity": 0.7153}, {"metadata": {"COMPOUND_NAME": "Glycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "434.326000", "EXACTMASS": "433.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43NO4/c1-16(4-9-23(28)29)20-7-8-21-19-6-5-17-14-18(27-15-24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,27H,4-15H2,1-3H3,(H,28,29)(H,30,31)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357871", "EXTRACTSCAN": "783", "SCANS": "443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "443", "FORMULA": "C26H43NO4", "INCHIAUX": "DCMRJBHHLUDHFO-CIEJEQFESA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-001i-2932500000-4bbf278a811807ba72e8"}, "peaks": [[57.543201, 2625.98584], [58.712959, 2996.879883], [59.523861, 2685.147217], [61.314911, 2890.549316], [67.054817, 9490.496094], [72.557953, 2996.506836], [76.040024, 167602.984375], [76.807777, 3253.740723], [79.05484, 3277.006836], [81.066162, 4904.021484], [81.070518, 55326.839844], [83.086189, 29286.453125], [92.551826, 22715.070312], [93.070267, 14303.601562], [95.085991, 79390.71875], [96.444458, 3170.534424], [97.101768, 4350.197754], [99.04438, 4033.063721], [101.060287, 9160.65625], [105.070084, 5006.309082], [107.085823, 35947.703125], [107.201202, 3827.415527], [109.101486, 90870.828125], [118.307289, 3423.989502], [119.085617, 8797.298828], [120.790459, 3149.017578], [121.092453, 4237.598145], [121.101311, 85574.210938], [123.116928, 45325.535156], [127.075394, 10897.245117], [133.101151, 22001.255859], [135.079895, 5514.044922], [135.11676, 150814.9375], [137.096329, 4451.960938], [137.132065, 21257.490234], [141.090881, 7844.246582], [145.100235, 6139.447754], [147.116638, 24036.767578], [147.512451, 3358.829102], [149.096268, 8794.288086], [149.132401, 159530.78125], [149.144775, 6088.071289], [151.111755, 16178.137695], [151.148254, 8696.088867], [153.090912, 15743.422852], [155.106125, 6352.338867], [159.116714, 9560.101562], [161.132233, 19090.486328], [163.112183, 16091.117188], [163.147919, 127152.523438], [165.127579, 8187.39209], [165.163437, 6403.186035], [167.106171, 25978.710938], [169.122559, 8171.530762], [171.11702, 4739.509277], [173.132492, 11287.478516], [175.147873, 23460.177734], [177.127625, 39342.972656], [177.163605, 65246.613281], [179.105316, 7287.249512], [179.142517, 6174.663574], [181.122192, 45114.851562], [182.87886, 3530.453125], [183.137573, 3870.246338], [187.148163, 20477.324219], [189.147919, 5224.641113], [189.163681, 41707.902344], [191.142853, 14997.554688], [191.179291, 14671.538086], [193.121597, 7779.300293], [195.137924, 101273.039062], [201.163773, 11324.448242], [203.143478, 4839.372559], [203.179398, 55011.808594], [205.158493, 19541.373047], [205.194229, 5313.869141], [207.137955, 10665.181641], [209.153229, 41748.878906], [213.163727, 9593.368164], [214.8246, 3709.955322], [215.180252, 4020.563721], [217.194733, 29710.015625], [219.173828, 13724.495117], [219.209793, 7337.959473], [221.152435, 9374.027344], [223.117828, 4378.541504], [223.168716, 19158.351562], [227.179245, 6815.293945], [231.17366, 10585.509766], [231.209717, 16118.091797], [235.168915, 25515.529297], [237.184616, 9111.574219], [241.195984, 9788.796875], [245.189117, 6156.728027], [245.225632, 23636.861328], [249.18486, 79540.804688], [259.206329, 10683.873047], [263.200287, 56306.335938], [275.201782, 5261.27002], [277.216003, 19448.265625], [286.048615, 3730.593262], [299.271881, 3836.536133], [303.231293, 12782.642578], [323.271912, 27884.878906], [341.283081, 28245.101562], [359.24704, 4513.920898], [359.293732, 282544.125], [359.340118, 7416.731445], [406.857849, 3614.439941], [434.325928, 896336.875]], "ms2_explained_intensity": 0.7265}, {"metadata": {"COMPOUND_NAME": "glycylvaline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "533.394000", "EXACTMASS": "532.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-26(34)17-32-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(19(3)6-11-27(35)36)31(24,5)15-13-25(22)30/h18-25,28,32H,6-17H2,1-5H3,(H,33,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357872", "EXTRACTSCAN": "784", "SCANS": "444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "444", "FORMULA": "C31H52N2O5", "INCHIAUX": "VEOSLKJSKWCLNN-RHGJAUJUSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-003r-1900060000-45f73057c46685ec3ddf"}, "peaks": [[55.096802, 6369.072754], [59.265839, 169125.859375], [60.908569, 7161.907715], [64.864326, 6585.532227], [66.251938, 7175.954102], [67.054626, 10470.00293], [72.081467, 78361.828125], [78.881203, 8771.320312], [81.070534, 54819.84375], [83.085983, 32501.273438], [84.964172, 6969.923828], [92.550293, 32508.755859], [92.55587, 15719.826172], [93.070129, 12836.194336], [94.579681, 7934.270996], [95.085999, 87727.429688], [98.873322, 8066.51123], [107.085838, 42279.496094], [109.044411, 8531.623047], [109.101608, 85028.945312], [118.077782, 7738.922852], [118.086433, 387268.4375], [118.095016, 14865.664062], [119.085503, 16543.730469], [121.101273, 81519.921875], [123.116997, 52238.289062], [127.075111, 10235.123047], [129.102249, 1005699.4375], [129.109253, 15658.513672], [133.101074, 21517.646484], [135.11673, 145662.078125], [137.132004, 11434.547852], [145.101227, 10036.099609], [147.116623, 25382.560547], [149.095642, 9569.462891], [149.132233, 134523.171875], [151.111298, 14976.393555], [151.148178, 8581.483398], [153.091263, 11060.602539], [157.097015, 209449.546875], [159.116318, 9678.939453], [161.132202, 23912.398438], [163.111572, 9727.092773], [163.147827, 100463.851562], [167.106339, 15771.59082], [173.133621, 10224.501953], [175.107559, 1499025.0], [175.148132, 24585.220703], [177.127136, 39041.328125], [177.162964, 43667.933594], [181.122269, 34590.035156], [181.343445, 9358.274414], [187.148315, 18200.552734], [189.163818, 39629.464844], [191.142197, 12367.841797], [195.13765, 93561.40625], [201.164276, 9596.512695], [203.178497, 39083.160156], [205.1586, 14756.362305], [209.153488, 33224.230469], [213.016571, 8207.692383], [213.164642, 10047.144531], [217.195374, 22529.777344], [219.208344, 9732.404297], [221.153244, 10807.724609], [235.169815, 18731.367188], [249.183701, 52941.625], [263.200165, 44156.671875], [277.216705, 19758.367188], [323.273102, 14207.529297], [359.294037, 137907.3125], [388.320618, 213880.890625], [533.394409, 2997465.75], [534.396851, 36262.421875]], "ms2_explained_intensity": 0.6065}, {"metadata": {"COMPOUND_NAME": "glycylvaline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "533.394000", "EXACTMASS": "532.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-26(34)17-32-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(19(3)6-11-27(35)36)31(24,5)15-13-25(22)30/h18-25,28,32H,6-17H2,1-5H3,(H,33,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357873", "EXTRACTSCAN": "785", "SCANS": "445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "445", "FORMULA": "C31H52N2O5", "INCHIAUX": "VEOSLKJSKWCLNN-RHGJAUJUSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0059-1900040000-5a7243f77938f0328573"}, "peaks": [[52.870548, 2409.604492], [56.01889, 2254.04248], [59.265888, 32586.925781], [61.242722, 2761.856689], [70.815933, 2934.940918], [71.673553, 3418.736328], [72.081573, 36085.609375], [74.611122, 3095.268311], [81.070488, 16448.503906], [83.085938, 4710.786621], [86.589447, 2958.567871], [92.553017, 19524.130859], [95.086166, 23772.234375], [107.085617, 12768.169922], [109.101601, 24496.935547], [118.086441, 127224.320312], [121.101433, 19852.369141], [123.117088, 9086.422852], [129.102249, 334696.09375], [129.468079, 2771.584473], [133.100876, 13854.957031], [135.116791, 42389.070312], [146.041626, 2994.969238], [147.116745, 8839.308594], [149.132462, 37116.085938], [152.591599, 3329.967285], [156.058472, 3102.290283], [157.096939, 62446.4375], [159.11676, 3514.41626], [161.132629, 5862.028809], [163.111115, 4512.81543], [163.148056, 32442.054688], [167.106369, 3264.371094], [175.107605, 421085.59375], [177.127182, 8552.802734], [177.163559, 10463.670898], [181.122223, 11541.195312], [187.147858, 4009.412598], [189.16362, 7331.214355], [195.137711, 19071.976562], [203.17952, 12520.902344], [209.153137, 8587.445312], [217.195541, 4525.769531], [223.169525, 3522.111572], [235.169205, 7684.201172], [249.184845, 13176.053711], [263.200684, 9091.319336], [323.275482, 3810.737549], [359.293854, 26000.529297], [388.320953, 45907.308594], [422.071533, 3791.612549], [533.394592, 599961.5]], "ms2_explained_intensity": 0.663}, {"metadata": {"COMPOUND_NAME": "Histidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "514.364000", "EXACTMASS": "513.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H47N3O4/c1-18(4-9-27(34)35)23-7-8-24-22-6-5-19-14-20(33-26(28(36)37)15-21-16-31-17-32-21)10-12-29(19,2)25(22)11-13-30(23,24)3/h16-20,22-26,33H,4-15H2,1-3H3,(H,31,32)(H,34,35)(H,36,37)/t18-,19-,20?,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357874", "EXTRACTSCAN": "786", "SCANS": "446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "446", "FORMULA": "C30H47N3O4", "INCHIAUX": "QPGSFBSGNLSYMK-YMYPVJQTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1700090000-4b42df87ee3b3d01aeec"}, "peaks": [[51.571522, 22632.65625], [57.148251, 60301.980469], [57.151279, 696789.4375], [58.322609, 27329.503906], [61.297192, 21788.972656], [67.054993, 29213.5625], [79.724136, 23344.503906], [81.070236, 109753.984375], [83.060867, 53130.957031], [83.086037, 59694.554688], [84.979668, 26439.982422], [92.553558, 152367.75], [95.060677, 128720.539062], [95.085876, 188229.96875], [107.085808, 103179.1875], [109.101501, 141206.890625], [110.071564, 2851299.5], [110.07785, 35609.839844], [110.079536, 39110.546875], [112.086891, 104069.640625], [121.101196, 170301.890625], [123.116852, 76665.75], [128.588577, 57144.28125], [130.555527, 30111.402344], [133.101105, 82955.0625], [135.116638, 288272.9375], [138.395615, 28104.279297], [148.542358, 28049.769531], [149.132477, 308879.75], [151.111435, 26655.345703], [155.048035, 26610.833984], [156.07663, 5828138.0], [157.495438, 28913.820312], [161.133072, 55726.671875], [163.14801, 188350.28125], [167.106094, 32063.941406], [177.12738, 94220.796875], [177.163818, 61618.824219], [181.122742, 65821.234375], [189.163483, 54207.699219], [195.138214, 168805.21875], [203.179474, 60759.632812], [209.153702, 53715.453125], [213.379883, 26382.505859], [235.16806, 28170.234375], [249.184982, 94325.210938], [263.201477, 78623.492188], [275.927155, 32253.625], [359.295013, 142916.84375], [468.292572, 20740.888672], [468.358063, 673779.375], [470.37619, 84351.195312], [514.205872, 83169.882812], [514.363525, 12422903.0], [515.365723, 39794.589844]], "ms2_explained_intensity": 0.4726}, {"metadata": {"COMPOUND_NAME": "Histidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "514.364000", "EXACTMASS": "513.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H47N3O4/c1-18(4-9-27(34)35)23-7-8-24-22-6-5-19-14-20(33-26(28(36)37)15-21-16-31-17-32-21)10-12-29(19,2)25(22)11-13-30(23,24)3/h16-20,22-26,33H,4-15H2,1-3H3,(H,31,32)(H,34,35)(H,36,37)/t18-,19-,20?,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357875", "EXTRACTSCAN": "787", "SCANS": "447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "447", "FORMULA": "C30H47N3O4", "INCHIAUX": "QPGSFBSGNLSYMK-YMYPVJQTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-014i-1400090000-f9481d735f5373f5a91f"}, "peaks": [[53.712002, 2296.663574], [57.37431, 19395.117188], [63.794781, 2509.753906], [72.23436, 2756.531982], [76.213364, 2814.544678], [87.054268, 2609.006348], [91.476433, 2547.782471], [92.547562, 5060.605957], [92.552994, 12629.115234], [95.085327, 3298.240967], [106.0289, 2845.08252], [110.071648, 38598.761719], [111.068253, 4475.496094], [111.074608, 14291.163086], [112.627632, 2816.571289], [133.101303, 3771.051514], [156.076599, 72622.265625], [157.080368, 31653.011719], [158.081345, 12444.368164], [172.735611, 2625.550537], [259.085541, 3111.12915], [260.881012, 3115.370605], [285.604004, 3187.895264], [372.382385, 3326.105957], [470.365143, 26272.791016], [472.382507, 4508.356445], [516.369873, 378288.15625]], "ms2_explained_intensity": 0.2522}, {"metadata": {"COMPOUND_NAME": "Histidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "536.345000", "EXACTMASS": "513.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H47N3O4/c1-18(4-9-27(34)35)23-7-8-24-22-6-5-19-14-20(33-26(28(36)37)15-21-16-31-17-32-21)10-12-29(19,2)25(22)11-13-30(23,24)3/h16-20,22-26,33H,4-15H2,1-3H3,(H,31,32)(H,34,35)(H,36,37)/t18-,19-,20?,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357876", "EXTRACTSCAN": "788", "SCANS": "448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "448", "FORMULA": "C30H47N3O4", "INCHIAUX": "QPGSFBSGNLSYMK-YMYPVJQTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-000i-0100090000-71f739f1231e1b972163"}, "peaks": [[59.50214, 2656.969971], [59.59058, 11286.850586], [59.593842, 87789.859375], [62.863491, 2492.811768], [80.451378, 2963.560303], [83.562157, 3012.865234], [92.549408, 12230.452148], [114.103439, 3697.890869], [117.042526, 23690.964844], [118.050377, 3008.218506], [132.053421, 26752.113281], [133.03717, 36228.183594], [133.060928, 8739.012695], [134.068665, 6800.931152], [134.084122, 4144.244629], [160.071747, 10574.542969], [161.031967, 4155.406738], [178.058502, 123217.640625], [180.360733, 3441.456055], [260.339874, 3330.117188], [349.212189, 3135.255127], [384.026001, 3395.158203], [410.306366, 8290.250977], [415.33786, 4412.684082], [454.291473, 10122.469727], [490.34024, 15757.244141], [492.355774, 39797.429688], [518.33551, 18375.708984], [536.34491, 1653904.875], [537.34906, 5134.167969], [540.675781, 3368.834961]], "ms2_explained_intensity": 0.1651}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "476.319000", "EXACTMASS": "475.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H45NO3S/c1-17(4-9-25(30)31)21-7-8-22-20-6-5-18-16-19(29-24-12-15-33-26(24)32)10-13-27(18,2)23(20)11-14-28(21,22)3/h17-24,29H,4-16H2,1-3H3,(H,30,31)/t17-,18-,19?,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357877", "EXTRACTSCAN": "789", "SCANS": "449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "449", "FORMULA": "C28H45NO3S", "INCHIAUX": "SJCIRORTQPEGTL-HXAHSMJTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-004i-3912400000-f08aade475e7b750eba0"}, "peaks": [[50.632252, 1830.542358], [50.670181, 1883.705933], [52.924061, 3693.280029], [53.06831, 2214.063721], [57.016239, 2497.932129], [59.113529, 2177.652344], [59.484459, 2249.583496], [62.08498, 3009.064697], [63.4706, 2087.887695], [75.016823, 2607.519287], [77.671707, 2498.550049], [81.070503, 6571.769043], [90.037918, 15157.841797], [92.549828, 9456.461914], [95.085907, 8629.900391], [107.085831, 3619.976807], [109.101433, 7517.844238], [114.987823, 2469.429199], [118.032257, 29895.519531], [119.085503, 3400.3125], [121.101151, 9531.783203], [123.116837, 4391.442383], [135.116882, 15448.84668], [147.115509, 3286.10376], [149.132538, 17829.498047], [159.117111, 3551.776855], [161.13269, 4082.885986], [163.148087, 14602.741211], [177.126587, 4176.601074], [177.163986, 6605.8125], [181.12265, 5929.475098], [187.147507, 2949.993652], [189.163818, 4282.25], [195.13858, 12236.814453], [203.179489, 4986.859863], [209.154022, 5959.754395], [235.170227, 3137.438965], [249.18428, 9206.536133], [263.200653, 5136.975098], [288.789185, 3464.911621], [323.271606, 4737.144531], [341.286865, 3473.268066], [359.294586, 29099.326172], [448.327515, 4517.037109], [476.318024, 71188.445312], [476.383545, 3962.632324]], "ms2_explained_intensity": 0.6841}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "476.319000", "EXACTMASS": "475.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H45NO3S/c1-17(4-9-25(30)31)21-7-8-22-20-6-5-18-16-19(29-24-12-15-33-26(24)32)10-13-27(18,2)23(20)11-14-28(21,22)3/h17-24,29H,4-16H2,1-3H3,(H,30,31)/t17-,18-,19?,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357878", "EXTRACTSCAN": "790", "SCANS": "450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "450", "FORMULA": "C28H45NO3S", "INCHIAUX": "SJCIRORTQPEGTL-HXAHSMJTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-05di-1921200000-66780a0fe851070ab926"}, "peaks": [[53.143688, 5033.813965], [53.147388, 17491.990234], [53.15012, 33285.785156], [54.736771, 4148.833496], [56.050259, 7492.501953], [67.054802, 14450.001953], [69.070572, 7106.796387], [73.011337, 4292.71875], [74.060722, 25446.365234], [81.07058, 77381.453125], [81.987007, 4660.753418], [83.086189, 26018.351562], [90.037727, 67977.328125], [91.041183, 10741.316406], [92.033524, 77503.5], [92.553169, 30758.634766], [93.07029, 26090.349609], [94.073547, 6799.053223], [95.086021, 101010.835938], [96.08905, 11844.754883], [97.101318, 6107.407227], [101.059959, 12206.4375], [102.03756, 21848.439453], [102.055328, 29980.910156], [107.085854, 51114.601562], [108.089256, 10248.963867], [109.101486, 115337.023438], [109.108566, 4021.936035], [110.105072, 10962.617188], [112.436607, 6529.005859], [115.075363, 8058.588867], [118.032349, 157080.890625], [119.036087, 40853.679688], [119.08532, 20357.628906], [120.028122, 184616.28125], [120.036133, 10314.394531], [120.047363, 9706.069336], [120.065727, 202590.640625], [121.101341, 94330.28125], [122.104477, 17421.080078], [123.080727, 8479.181641], [123.108208, 8614.935547], [123.116707, 52906.226562], [124.120461, 9807.78125], [127.075256, 10501.379883], [131.085205, 6417.213379], [133.101242, 30680.367188], [135.080902, 5971.785645], [135.116806, 189749.71875], [135.124847, 3476.076904], [136.120117, 35842.199219], [137.095749, 6961.317871], [137.132355, 17454.582031], [139.0755, 5765.855957], [145.101013, 8071.164062], [147.116745, 26621.263672], [149.095917, 11039.199219], [149.132431, 207259.5625], [150.135803, 40636.503906], [151.11171, 19473.876953], [151.138428, 6737.910156], [151.149323, 8448.960938], [153.09079, 20284.578125], [159.11673, 12868.121094], [161.132294, 23289.78125], [162.134476, 6073.436035], [163.111725, 22046.03125], [163.135193, 10748.574219], [163.14798, 154227.90625], [164.151764, 29195.150391], [165.127426, 7511.029297], [165.154678, 12104.94043], [167.106766, 18862.380859], [169.122803, 6199.239258], [173.132446, 8728.571289], [175.148392, 21591.501953], [177.127457, 51852.421875], [177.163727, 71454.625], [177.902344, 5368.266602], [178.131454, 9042.839844], [178.16713, 18418.630859], [181.12236, 52862.121094], [182.126205, 10698.549805], [187.148102, 16149.558594], [189.163986, 46292.292969], [190.16745, 10061.799805], [191.142975, 14671.391602], [191.179962, 6654.081055], [193.122482, 11635.427734], [195.137924, 129875.0], [196.141144, 22387.369141], [197.144272, 12372.307617], [201.163986, 10438.025391], [202.166611, 7091.804688], [203.179581, 54395.195312], [204.182358, 7707.766113], [205.159027, 24637.398438], [207.137344, 6314.89209], [209.153961, 41264.484375], [210.157516, 10281.976562], [213.022415, 5260.146973], [213.162827, 9265.628906], [217.159164, 5950.504395], [217.19516, 30793.257812], [218.196808, 8457.651367], [219.174835, 13590.328125], [219.208298, 4887.291016], [221.153168, 9179.683594], [222.157425, 6406.245117], [223.169052, 15962.34668], [227.178909, 12319.96875], [231.173859, 6107.027832], [231.210098, 14425.400391], [235.16893, 29789.980469], [241.195724, 12948.772461], [242.197174, 6223.67041], [245.190033, 8609.081055], [245.226395, 23043.275391], [246.229507, 6455.466309], [249.185135, 69113.382812], [250.188339, 19097.333984], [251.191711, 15967.756836], [259.207977, 7228.263184], [263.201019, 63407.476562], [264.205597, 11808.342773], [265.207489, 12832.666992], [277.216064, 23450.859375], [289.217316, 10045.181641], [303.232544, 9349.605469], [311.24353, 5090.31543], [323.271942, 18713.148438], [341.283051, 23621.945312], [343.291168, 9553.964844], [359.293945, 251973.8125], [360.296814, 46064.199219], [361.300476, 111907.171875], [450.322845, 20813.076172], [460.326294, 16608.414062], [478.339508, 694981.0]], "ms2_explained_intensity": 0.7007}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "476.320000", "EXACTMASS": "475.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H45NO3S/c1-17(4-9-25(30)31)21-7-8-22-20-6-5-18-16-19(29-24-12-15-33-26(24)32)10-13-27(18,2)23(20)11-14-28(21,22)3/h17-24,29H,4-16H2,1-3H3,(H,30,31)/t17-,18-,19?,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357879", "EXTRACTSCAN": "791", "SCANS": "451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "451", "FORMULA": "C28H45NO3S", "INCHIAUX": "SJCIRORTQPEGTL-HXAHSMJTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-004i-2921700000-fbf3baa3205f90c36d95"}, "peaks": [[52.92429, 11019.241211], [52.930199, 61797.105469], [55.055141, 3463.545898], [67.054932, 8727.588867], [72.081497, 76172.570312], [81.070503, 61526.566406], [83.086121, 25173.419922], [90.037666, 28938.851562], [92.549309, 10850.963867], [93.070427, 18986.667969], [95.085983, 82775.382812], [97.101547, 7838.291016], [101.06012, 8136.317383], [107.085854, 43065.320312], [109.101448, 89245.484375], [111.117317, 3695.040283], [115.075546, 5362.661621], [116.070824, 20391.544922], [117.074379, 6420.106934], [118.032288, 80041.890625], [118.080139, 5274.626465], [118.086433, 255615.65625], [118.09507, 7248.489746], [119.085251, 7310.721191], [121.101387, 83801.757812], [123.116913, 37784.210938], [123.125259, 4801.915039], [127.075363, 10395.427734], [133.101028, 25657.205078], [135.081024, 5525.730957], [135.106186, 4752.690918], [135.116714, 142063.265625], [137.095795, 4410.266602], [137.132217, 16176.289062], [137.485641, 2869.712646], [141.090881, 4461.233887], [145.101074, 7675.231934], [147.11647, 24621.320312], [149.096237, 11407.228516], [149.122238, 2792.335449], [149.132339, 170636.046875], [149.144485, 3429.891113], [150.135376, 5188.120117], [151.11174, 12299.805664], [151.148392, 11451.342773], [151.621796, 2998.515625], [153.091232, 14241.384766], [155.106094, 3450.070557], [159.116409, 15350.514648], [161.132202, 20787.021484], [163.111618, 15600.100586], [163.136261, 3275.63623], [163.147873, 131642.28125], [165.127594, 6231.631348], [165.163666, 3282.853027], [167.106659, 22105.066406], [169.122559, 7178.646484], [173.13237, 7797.380371], [175.147873, 28555.720703], [177.127243, 40963.683594], [177.163727, 57953.167969], [177.179031, 4936.05127], [179.107498, 4718.550293], [181.122009, 54645.855469], [181.136581, 5367.820312], [185.132294, 5742.703125], [187.148026, 17488.830078], [189.163773, 40106.929688], [191.143341, 13175.351562], [191.179611, 13688.27832], [193.122818, 6265.144043], [195.137878, 104819.5625], [198.354584, 3414.406982], [199.149673, 3247.643311], [201.164185, 9657.299805], [203.143204, 4059.077393], [203.179184, 45669.6875], [205.158234, 20939.353516], [205.194046, 6182.697266], [207.13826, 8225.924805], [209.15358, 37849.730469], [213.163742, 9892.520508], [217.159668, 7597.773438], [217.19487, 28735.085938], [219.174927, 12261.422852], [219.211609, 8036.983398], [221.153976, 8270.967773], [223.1689, 15418.50293], [227.179703, 10220.994141], [231.175262, 8792.466797], [231.209976, 17454.082031], [235.1689, 30586.474609], [237.186249, 5617.550293], [241.195221, 14029.03418], [242.862625, 3313.095703], [243.21106, 4023.691406], [245.18985, 8238.557617], [245.226929, 14751.610352], [247.167694, 3786.266357], [249.184738, 63519.417969], [249.210617, 3850.958252], [249.244781, 3220.075439], [259.206604, 8913.254883], [259.243347, 3809.294434], [263.200195, 47536.171875], [275.200073, 4467.591797], [277.215118, 21888.078125], [289.217102, 5168.61377], [303.233002, 11744.352539], [323.272766, 23138.28125], [341.282654, 15005.890625], [359.246704, 4004.247559], [359.258423, 3148.489746], [359.293915, 232067.40625], [359.339203, 7406.028809], [430.365906, 15384.292969], [448.323792, 7248.273926], [476.318237, 122681.109375], [476.373047, 1330867.125]], "ms2_explained_intensity": 0.6205}, {"metadata": {"COMPOUND_NAME": "Isoleucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.389000", "EXACTMASS": "489.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H51NO4/c1-6-18(2)27(28(34)35)31-21-13-15-29(4)20(17-21)8-9-22-24-11-10-23(19(3)7-12-26(32)33)30(24,5)16-14-25(22)29/h18-25,27,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t18-,19+,20+,21?,22-,23+,24-,25-,27-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357880", "EXTRACTSCAN": "792", "SCANS": "452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "452", "FORMULA": "C30H51NO4", "INCHIAUX": "CNDNKCFSLKMIJP-AXEZHARHSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-3911700000-ea99bd176c1e4c530821"}, "peaks": [[52.104851, 2218.669189], [54.487492, 26642.978516], [59.625252, 2589.878662], [60.53783, 2310.522949], [61.142818, 2911.316406], [67.054916, 4179.963867], [67.785248, 2635.334473], [68.388077, 2588.828369], [71.01268, 2246.79248], [81.070427, 19148.115234], [83.08606, 4894.485352], [86.096931, 93046.78125], [92.547943, 5327.141113], [92.554207, 12607.413086], [93.070427, 4113.016602], [95.086029, 31343.841797], [97.1017, 4500.26123], [104.05304, 2746.175049], [107.085854, 18113.185547], [107.660019, 2836.710693], [109.101517, 29855.798828], [121.101341, 27075.541016], [123.116966, 13606.836914], [132.047821, 6408.492188], [132.094269, 2948.664551], [132.101807, 152887.671875], [133.101212, 7310.931641], [135.116699, 45398.007812], [137.132233, 5038.269531], [145.101776, 3609.885986], [147.11702, 8843.616211], [149.132355, 57454.84375], [151.111237, 5443.404297], [151.148544, 3920.603271], [153.090851, 8284.341797], [153.51947, 2760.83667], [159.117401, 5326.490723], [161.132202, 6856.092285], [163.111679, 5314.368164], [163.147995, 36325.566406], [165.127747, 3341.119873], [167.106506, 6403.794434], [173.132599, 3753.276855], [175.147995, 7482.765625], [177.127487, 12756.021484], [177.163086, 16927.582031], [181.122513, 14966.703125], [187.148087, 7018.088867], [189.163315, 14262.680664], [195.137924, 33600.914062], [201.163101, 4497.612793], [203.179062, 18787.583984], [205.158829, 3181.874512], [209.153824, 9110.629883], [213.162766, 3139.707275], [217.194519, 5053.773926], [223.168823, 6277.651367], [227.17836, 3931.035645], [231.17421, 4993.757812], [235.168716, 6598.928711], [241.194778, 4748.552734], [245.226303, 4074.600586], [249.184372, 21072.521484], [259.208191, 4090.865967], [263.19986, 14368.693359], [277.214264, 5197.29248], [323.274689, 5495.801758], [341.284882, 6830.937988], [359.293915, 64830.203125], [419.545837, 3121.633545], [444.38327, 4094.958496], [450.175629, 2746.837158], [490.388611, 490521.125]], "ms2_explained_intensity": 0.6163}, {"metadata": {"COMPOUND_NAME": "Isoleucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.389000", "EXACTMASS": "489.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H51NO4/c1-6-18(2)27(28(34)35)31-21-13-15-29(4)20(17-21)8-9-22-24-11-10-23(19(3)7-12-26(32)33)30(24,5)16-14-25(22)29/h18-25,27,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t18-,19+,20+,21?,22-,23+,24-,25-,27-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357881", "EXTRACTSCAN": "793", "SCANS": "453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "453", "FORMULA": "C30H51NO4", "INCHIAUX": "CNDNKCFSLKMIJP-AXEZHARHSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-3701900000-1598e4f2ebf118721d4b"}, "peaks": [[51.145699, 2120.554688], [52.47263, 2418.214844], [54.487511, 10691.348633], [57.523338, 2203.33374], [69.613083, 2272.936768], [81.070374, 7426.369141], [83.085983, 3260.969727], [86.096909, 28192.251953], [86.953163, 2696.28418], [92.55294, 12425.726562], [95.085953, 11113.09668], [100.364166, 2450.512207], [107.085922, 4966.623535], [109.10144, 14433.660156], [116.721153, 2821.515869], [121.101257, 12921.701172], [132.101822, 50271.25], [133.101196, 3840.186768], [135.116898, 16310.55957], [149.132706, 22373.595703], [151.111557, 3018.549805], [163.11174, 4066.346191], [163.148026, 14745.5], [175.148087, 3364.94751], [177.126389, 5694.961914], [177.16391, 7492.277832], [181.122299, 4229.160156], [189.163895, 3718.537842], [193.867981, 2934.244385], [195.137756, 14309.587891], [203.179977, 4366.267578], [209.152771, 4210.342773], [249.183914, 7826.774902], [263.201172, 4149.321289], [323.27301, 5294.845703], [359.295441, 21447.490234], [490.316162, 6916.077148], [490.388641, 216028.890625]], "ms2_explained_intensity": 0.5155}, {"metadata": {"COMPOUND_NAME": "Isoleucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "512.373000", "EXACTMASS": "489.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C30H51NO4/c1-6-18(2)27(28(34)35)31-21-13-15-29(4)20(17-21)8-9-22-24-11-10-23(19(3)7-12-26(32)33)30(24,5)16-14-25(22)29/h18-25,27,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t18-,19+,20+,21?,22-,23+,24-,25-,27-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357882", "EXTRACTSCAN": "794", "SCANS": "454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "454", "FORMULA": "C30H51NO4", "INCHIAUX": "CNDNKCFSLKMIJP-AXEZHARHSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-1600090000-52fe4206bae484d6f535"}, "peaks": [[54.867271, 2573.239502], [55.508179, 2548.931152], [56.930241, 26343.566406], [77.240578, 2709.56543], [81.070396, 10580.28125], [87.704102, 2596.687012], [91.054779, 2571.965088], [92.548027, 5199.153809], [92.554314, 9181.498047], [93.070473, 3947.869141], [95.085968, 12405.523438], [107.085587, 3943.850098], [109.10157, 11914.123047], [119.085991, 2838.941162], [121.10125, 15764.709961], [123.116882, 4676.836426], [133.100998, 4674.259766], [135.116653, 21222.101562], [137.059586, 145794.5625], [137.070267, 5370.958008], [147.116455, 3448.781006], [148.496338, 2856.43335], [149.132416, 15588.500977], [151.605621, 2865.338623], [154.086227, 62294.898438], [163.148193, 11746.478516], [167.106125, 3514.891357], [177.127792, 9405.928711], [177.163879, 7898.415527], [181.122879, 7924.502441], [195.138092, 15813.414062], [203.179153, 4469.053711], [219.154892, 2913.321533], [246.667572, 2803.593994], [249.184982, 6449.492676], [266.036499, 2961.089111], [277.217377, 4035.175537], [309.906189, 3140.073486], [348.210632, 2894.123779], [359.294464, 16119.109375], [512.374084, 490904.40625]], "ms2_explained_intensity": 0.4247}, {"metadata": {"COMPOUND_NAME": "Lysine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.401000", "EXACTMASS": "504.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O4/c1-19(7-12-27(33)34)23-10-11-24-22-9-8-20-18-21(32-17-5-4-6-26(31)28(35)36)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-26,32H,4-18,31H2,1-3H3,(H,33,34)(H,35,36)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357883", "EXTRACTSCAN": "795", "SCANS": "455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "455", "INCHIAUX": "VWRUWTSNVZGSJZ-VGKSBABWSA-N", "FORMULA": "C30H52N2O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-1500090000-1baf1a65e0fc5ef67c15"}, "peaks": [[51.188499, 2339.845215], [51.80545, 2549.031494], [56.14608, 3483.260254], [56.152439, 8383.338867], [56.155361, 60691.421875], [67.055092, 4342.38916], [81.070427, 17263.021484], [83.086113, 6003.345215], [84.076424, 5937.245605], [84.081383, 98428.640625], [92.549667, 18959.765625], [93.070282, 3129.547119], [95.085793, 25497.0625], [97.101562, 3308.894775], [101.059929, 3272.032959], [101.107643, 3114.687256], [105.070358, 3408.061768], [107.08564, 11655.791992], [109.101463, 23989.666016], [121.101349, 26755.357422], [123.116951, 10572.862305], [126.347313, 6113.45459], [127.075706, 4280.693848], [129.102127, 19513.060547], [130.086258, 222980.171875], [133.101059, 63593.125], [135.116806, 40074.96875], [137.1315, 3242.43335], [143.409622, 3138.02417], [145.100662, 3031.971924], [147.11261, 118628.25], [149.132324, 37310.371094], [151.111923, 5028.699707], [153.090637, 3575.641357], [159.11557, 3582.103271], [161.13179, 6167.893555], [163.11145, 5203.525391], [163.147675, 34052.722656], [167.106644, 6332.378418], [175.147141, 6450.813965], [177.127136, 11057.951172], [177.16391, 15767.725586], [181.122131, 11601.712891], [187.148361, 5895.213867], [189.163742, 11334.283203], [191.143463, 6124.606445], [194.301117, 2914.112793], [195.137863, 31752.175781], [201.163956, 3171.061279], [203.179642, 10056.011719], [209.153336, 7008.018066], [217.195129, 6860.785645], [232.572968, 2827.618408], [235.169708, 4158.548828], [237.185074, 3596.436523], [249.184769, 18795.201172], [263.200073, 15284.363281], [269.000244, 3232.111084], [277.214844, 4555.629883], [289.216125, 3480.297119], [294.221405, 15068.936523], [323.270599, 6132.876953], [356.195953, 7241.241699], [359.294037, 41644.476562], [376.320557, 3762.203369], [460.375732, 15161.367188], [461.329895, 3718.231689], [487.392212, 8756.582031], [488.373993, 9989.951172], [505.244141, 6429.952637], [505.323883, 56162.5625], [505.399048, 1146032.75]], "ms2_explained_intensity": 0.4521}, {"metadata": {"COMPOUND_NAME": "Lysine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.401000", "EXACTMASS": "504.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52N2O4/c1-19(7-12-27(33)34)23-10-11-24-22-9-8-20-18-21(32-26(28(35)36)6-4-5-17-31)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-26,32H,4-18,31H2,1-3H3,(H,33,34)(H,35,36)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357884", "EXTRACTSCAN": "796", "SCANS": "456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "456", "INCHIAUX": "FMDIXUOZQSKZQZ-VGKSBABWSA-N", "FORMULA": "C30H52N2O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-1500090000-1baf1a65e0fc5ef67c15"}, "peaks": [[51.188499, 2339.845215], [51.80545, 2549.031494], [56.14608, 3483.260254], [56.152439, 8383.338867], [56.155361, 60691.421875], [67.055092, 4342.38916], [81.070427, 17263.021484], [83.086113, 6003.345215], [84.076424, 5937.245605], [84.081383, 98428.640625], [92.549667, 18959.765625], [93.070282, 3129.547119], [95.085793, 25497.0625], [97.101562, 3308.894775], [101.059929, 3272.032959], [101.107643, 3114.687256], [105.070358, 3408.061768], [107.08564, 11655.791992], [109.101463, 23989.666016], [121.101349, 26755.357422], [123.116951, 10572.862305], [126.347313, 6113.45459], [127.075706, 4280.693848], [129.102127, 19513.060547], [130.086258, 222980.171875], [133.101059, 63593.125], [135.116806, 40074.96875], [137.1315, 3242.43335], [143.409622, 3138.02417], [145.100662, 3031.971924], [147.11261, 118628.25], [149.132324, 37310.371094], [151.111923, 5028.699707], [153.090637, 3575.641357], [159.11557, 3582.103271], [161.13179, 6167.893555], [163.11145, 5203.525391], [163.147675, 34052.722656], [167.106644, 6332.378418], [175.147141, 6450.813965], [177.127136, 11057.951172], [177.16391, 15767.725586], [181.122131, 11601.712891], [187.148361, 5895.213867], [189.163742, 11334.283203], [191.143463, 6124.606445], [194.301117, 2914.112793], [195.137863, 31752.175781], [201.163956, 3171.061279], [203.179642, 10056.011719], [209.153336, 7008.018066], [217.195129, 6860.785645], [232.572968, 2827.618408], [235.169708, 4158.548828], [237.185074, 3596.436523], [249.184769, 18795.201172], [263.200073, 15284.363281], [269.000244, 3232.111084], [277.214844, 4555.629883], [289.216125, 3480.297119], [294.221405, 15068.936523], [323.270599, 6132.876953], [356.195953, 7241.241699], [359.294037, 41644.476562], [376.320557, 3762.203369], [460.375732, 15161.367188], [461.329895, 3718.231689], [487.392212, 8756.582031], [488.373993, 9989.951172], [505.244141, 6429.952637], [505.323883, 56162.5625], [505.399048, 1146032.75]], "ms2_explained_intensity": 0.4521}, {"metadata": {"COMPOUND_NAME": "Methionine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.345000", "EXACTMASS": "507.338", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H49NO4S/c1-18(5-10-26(31)32)22-8-9-23-21-7-6-19-17-20(30-25(27(33)34)13-16-35-4)11-14-28(19,2)24(21)12-15-29(22,23)3/h18-25,30H,5-17H2,1-4H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357885", "EXTRACTSCAN": "797", "SCANS": "457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "457", "FORMULA": "C29H49NO4S", "INCHIAUX": "PGVZYGXKBCXELC-WFEHXIJPSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-2911080000-144802cc212ede922c4d"}, "peaks": [[56.47966, 376871.15625], [56.48267, 3300492.75], [61.64315, 114488.078125], [67.054817, 305864.5625], [75.53244, 165775.375], [76.379463, 132831.328125], [81.070457, 2175286.25], [83.086113, 895210.3125], [90.037697, 3151711.25], [91.054863, 166665.265625], [91.513199, 155492.671875], [92.551659, 835879.875], [93.070282, 512967.5], [95.085953, 3236025.75], [97.10144, 195329.046875], [100.022133, 1007575.4375], [101.059677, 197395.265625], [105.070168, 299084.9375], [107.085838, 1824704.625], [108.177109, 146771.046875], [109.101379, 3375676.5], [118.032249, 2632463.75], [119.085487, 618275.25], [121.101303, 2911820.75], [123.11676, 1476703.125], [125.498993, 152044.828125], [130.43364, 163928.921875], [132.047836, 2904139.25], [133.101288, 736676.5625], [135.116806, 5033657.5], [135.125793, 118228.414062], [137.095917, 269410.34375], [137.132111, 834378.8125], [141.091034, 219904.953125], [145.101044, 367575.90625], [147.116745, 643765.8125], [149.096222, 404881.875], [149.132339, 5245826.5], [150.058212, 12908736.0], [151.111588, 444889.6875], [151.148331, 201152.96875], [153.091385, 448724.5625], [155.1064, 168542.5], [159.11644, 439704.15625], [161.132446, 667310.75], [163.11171, 655301.25], [163.147751, 3797043.75], [165.127274, 285269.0], [167.105988, 793307.4375], [173.132919, 298708.46875], [175.148209, 752797.8125], [177.127029, 1371164.75], [177.163147, 1798240.125], [181.121902, 1495029.75], [187.147568, 727673.0], [189.163574, 1424432.625], [191.142853, 472177.1875], [191.179276, 194986.25], [195.137665, 3171031.0], [199.148682, 177754.28125], [201.164276, 269268.78125], [203.179291, 1557204.0], [205.158646, 568554.8125], [207.136826, 300570.03125], [209.153259, 1063006.125], [213.164597, 248548.5], [217.194122, 877738.3125], [219.174683, 180006.890625], [221.153275, 531038.5], [223.169144, 536119.25], [227.17897, 402078.6875], [231.175018, 313226.40625], [231.210526, 424388.125], [235.168808, 691892.6875], [237.18602, 275721.40625], [241.194809, 473653.71875], [245.189316, 232355.0], [245.226135, 349747.5], [249.184052, 2085559.625], [263.200256, 1637107.875], [277.215851, 674860.25], [289.216309, 209188.359375], [303.231476, 395818.84375], [305.689362, 168873.640625], [317.247437, 194077.734375], [323.273285, 649022.8125], [341.283905, 540729.75], [346.007721, 174259.15625], [359.293823, 5578348.0], [359.339264, 213860.296875], [376.101288, 170436.828125], [422.551361, 180903.21875], [435.55954, 187750.421875], [441.489929, 182419.15625], [448.322388, 448751.625], [508.344879, 62428680.0], [509.348907, 269052.4375], [514.270813, 191071.203125]], "ms2_explained_intensity": 0.5824}, {"metadata": {"COMPOUND_NAME": "Methionine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.345000", "EXACTMASS": "507.338", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H49NO4S/c1-18(5-10-26(31)32)22-8-9-23-21-7-6-19-17-20(30-25(27(33)34)13-16-35-4)11-14-28(19,2)24(21)12-15-29(22,23)3/h18-25,30H,5-17H2,1-4H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357886", "EXTRACTSCAN": "798", "SCANS": "458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "458", "FORMULA": "C29H49NO4S", "INCHIAUX": "PGVZYGXKBCXELC-WFEHXIJPSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-2910060000-f8f096c2ffd7c2d7d1e7"}, "peaks": [[55.05497, 331288.90625], [56.050171, 716542.1875], [56.479599, 953969.4375], [56.482681, 6755466.5], [63.881809, 348508.1875], [67.054764, 813547.4375], [74.235817, 315256.15625], [81.070473, 5877521.0], [83.086113, 2314222.75], [90.03772, 14048407.0], [92.550018, 1762503.25], [93.070312, 1790603.0], [95.080498, 633117.5], [95.086037, 7116222.0], [95.091751, 725766.25], [97.10154, 674888.625], [99.044769, 586148.6875], [100.021896, 4681835.0], [101.059792, 1030312.3125], [107.085587, 3991705.0], [109.101341, 7915202.0], [112.78923, 393046.28125], [118.032257, 10863795.0], [119.085663, 712159.9375], [121.101379, 7211114.5], [123.116928, 3677957.5], [127.075249, 604007.25], [131.085007, 572314.3125], [132.047684, 12571740.0], [133.101089, 1597484.5], [135.080383, 797609.3125], [135.116745, 12905048.0], [135.127609, 433581.78125], [137.095963, 590103.9375], [137.132278, 1724989.375], [145.101318, 1024376.4375], [147.116547, 2529748.25], [149.095963, 518534.53125], [149.123154, 282956.96875], [149.132385, 13909220.0], [150.058228, 44714844.0], [151.111664, 1210637.625], [151.147766, 580912.6875], [153.09079, 1468729.625], [155.106033, 727177.25], [159.116394, 1343147.375], [161.132294, 1812756.375], [163.111877, 1489775.125], [163.147949, 10943226.0], [165.127045, 846962.8125], [167.106949, 1453876.375], [173.133484, 465446.78125], [175.148148, 1778583.875], [177.127182, 4195637.5], [177.163574, 3342981.25], [179.106247, 592564.5625], [181.122253, 4523776.5], [187.14856, 2040632.875], [189.163696, 3258068.5], [191.142654, 1090273.75], [191.180038, 657077.8125], [193.122589, 418863.65625], [195.137772, 7972730.5], [199.146561, 574391.75], [201.164001, 671059.0625], [203.179276, 3645543.75], [205.159454, 1147262.625], [207.138199, 540077.9375], [209.153412, 2918010.0], [213.163651, 1099227.625], [217.159348, 447000.65625], [217.195374, 2565214.0], [219.174911, 935708.8125], [219.210846, 730277.125], [221.154602, 764673.6875], [223.169067, 978612.5], [227.179001, 735187.875], [231.174408, 583030.375], [231.209656, 674812.1875], [235.168686, 2463941.75], [237.184158, 682962.0625], [241.195007, 790045.5], [245.190048, 619082.125], [245.227219, 962653.5625], [249.184647, 4985669.0], [259.205841, 854094.0625], [259.239838, 775770.3125], [262.711182, 552034.375], [263.200623, 4067663.5], [272.095184, 422650.46875], [277.216187, 1984772.125], [289.215179, 599472.9375], [299.27594, 457031.0625], [303.23053, 986153.1875], [323.273041, 1693782.375], [341.284515, 950568.5625], [359.258972, 257358.421875], [359.293854, 13854143.0], [508.345032, 129945176.0]], "ms2_explained_intensity": 0.6569}, {"metadata": {"COMPOUND_NAME": "Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.384000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-16-4-5-25(30)27(34)35)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357887", "EXTRACTSCAN": "799", "SCANS": "459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "459", "INCHIAUX": "WCLMJHDTXZRTBL-XWNNLWTGSA-N", "FORMULA": "C29H50N2O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-1410900000-046720b6fb169c535ce5"}, "peaks": [[50.108711, 2625.622803], [52.59671, 4896.46582], [52.70607, 6754.036621], [54.595249, 4630.961914], [54.598049, 60776.707031], [60.891781, 2641.985596], [62.746441, 3127.509521], [70.062233, 4278.026367], [70.06588, 72042.929688], [80.560043, 3735.420654], [81.070534, 20258.423828], [83.086113, 7983.678711], [91.800827, 2717.792236], [92.551613, 14514.890625], [92.771301, 2809.407715], [93.070381, 4160.688477], [95.08606, 21668.888672], [101.060211, 3197.451416], [105.07029, 4664.45752], [107.08548, 9290.49707], [109.10157, 27721.460938], [111.783867, 3213.657715], [115.086823, 119113.726562], [116.070824, 227288.328125], [116.077713, 3439.746582], [121.101143, 21006.171875], [122.843773, 4513.013672], [123.116814, 10526.058594], [133.101501, 114727.671875], [135.116608, 35060.691406], [137.132004, 5690.436035], [147.116669, 6959.40332], [149.132507, 34414.472656], [151.14827, 3109.587646], [153.091034, 3205.751953], [161.131821, 6197.883301], [163.110703, 5571.786621], [163.14798, 32492.525391], [167.106735, 7838.81543], [175.148987, 4954.572266], [177.127121, 13764.307617], [177.163437, 11123.682617], [181.122269, 11675.576172], [189.163788, 10632.424805], [191.142883, 3665.624023], [191.178833, 3787.572021], [195.137924, 35314.386719], [203.179428, 12647.135742], [207.137482, 5201.782227], [209.152283, 7024.264648], [217.194733, 7683.752441], [221.152222, 3478.03418], [231.173828, 3852.797607], [235.168045, 8869.546875], [237.184113, 4006.774658], [249.18457, 16487.515625], [263.2005, 10769.541016], [277.215546, 6969.211914], [288.167175, 3619.709229], [294.221008, 70703.039062], [303.2323, 3955.766846], [342.180389, 3975.491211], [354.240326, 7242.225098], [359.294189, 49635.53125], [359.338531, 4494.242676], [376.319702, 18332.964844], [447.55069, 3253.740479], [453.067505, 3339.723145], [470.206024, 3241.543213], [473.373505, 97553.539062], [474.287201, 3795.583008], [474.357422, 127644.585938], [491.305664, 49198.996094], [491.383453, 1151796.75], [491.529877, 6326.067871], [519.295837, 3321.56958]], "ms2_explained_intensity": 0.4767}, {"metadata": {"COMPOUND_NAME": "Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.384000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-16-4-5-25(30)27(34)35)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357888", "EXTRACTSCAN": "800", "SCANS": "460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "460", "INCHIAUX": "WCLMJHDTXZRTBL-XWNNLWTGSA-N", "FORMULA": "C29H50N2O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-2200900000-4ee4c5bd4b6408d94d82"}, "peaks": [[52.105888, 2143.038818], [54.595772, 2425.963135], [54.598061, 8622.933594], [54.656559, 2317.677002], [64.616829, 2369.11084], [69.165268, 2147.762695], [70.06575, 8412.737305], [71.042511, 2687.755615], [77.137772, 2188.38501], [79.733063, 2111.414551], [92.551712, 21834.353516], [94.154343, 2724.48291], [107.086227, 2565.369873], [115.086838, 6129.008789], [116.070793, 31274.222656], [121.101387, 3632.619141], [136.880539, 2675.987549], [149.132324, 4676.833008], [163.147568, 3432.999268], [176.306595, 2694.137207], [176.860016, 2645.363525], [249.183136, 3291.885986], [359.294312, 8553.275391], [473.376862, 4504.162109], [474.352844, 12486.166016], [491.383423, 169432.859375]], "ms2_explained_intensity": 0.2405}, {"metadata": {"COMPOUND_NAME": "Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "513.366000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-16-4-5-25(30)27(34)35)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357889", "EXTRACTSCAN": "801", "SCANS": "461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "461", "INCHIAUX": "WCLMJHDTXZRTBL-XWNNLWTGSA-N", "FORMULA": "C29H50N2O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-03di-0300090000-8d2707dc83d1ac91bda5"}, "peaks": [[50.362789, 2091.61377], [57.040501, 10345.636719], [57.148842, 2247.014893], [57.151379, 7725.290527], [92.548561, 6204.478027], [92.554588, 8776.226562], [94.608749, 2776.766113], [109.101791, 2803.617676], [110.071587, 24692.5625], [135.116226, 2729.778564], [138.05249, 46592.402344], [149.133163, 2839.509521], [156.076569, 51425.796875], [468.35791, 13409.463867], [495.356018, 6147.734863], [496.337341, 9455.405273], [513.365601, 203643.359375], [513.426941, 3971.506592], [514.284973, 5751.29541], [514.363159, 149434.65625]], "ms2_explained_intensity": 0.2843}, {"metadata": {"COMPOUND_NAME": "Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.384000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-25(27(34)35)5-4-16-30)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357890", "EXTRACTSCAN": "802", "SCANS": "462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "462", "INCHIAUX": "OFQCZBUEYSUVRN-XWNNLWTGSA-N", "FORMULA": "C29H50N2O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-1410900000-046720b6fb169c535ce5"}, "peaks": [[50.108711, 2625.622803], [52.59671, 4896.46582], [52.70607, 6754.036621], [54.595249, 4630.961914], [54.598049, 60776.707031], [60.891781, 2641.985596], [62.746441, 3127.509521], [70.062233, 4278.026367], [70.06588, 72042.929688], [80.560043, 3735.420654], [81.070534, 20258.423828], [83.086113, 7983.678711], [91.800827, 2717.792236], [92.551613, 14514.890625], [92.771301, 2809.407715], [93.070381, 4160.688477], [95.08606, 21668.888672], [101.060211, 3197.451416], [105.07029, 4664.45752], [107.08548, 9290.49707], [109.10157, 27721.460938], [111.783867, 3213.657715], [115.086823, 119113.726562], [116.070824, 227288.328125], [116.077713, 3439.746582], [121.101143, 21006.171875], [122.843773, 4513.013672], [123.116814, 10526.058594], [133.101501, 114727.671875], [135.116608, 35060.691406], [137.132004, 5690.436035], [147.116669, 6959.40332], [149.132507, 34414.472656], [151.14827, 3109.587646], [153.091034, 3205.751953], [161.131821, 6197.883301], [163.110703, 5571.786621], [163.14798, 32492.525391], [167.106735, 7838.81543], [175.148987, 4954.572266], [177.127121, 13764.307617], [177.163437, 11123.682617], [181.122269, 11675.576172], [189.163788, 10632.424805], [191.142883, 3665.624023], [191.178833, 3787.572021], [195.137924, 35314.386719], [203.179428, 12647.135742], [207.137482, 5201.782227], [209.152283, 7024.264648], [217.194733, 7683.752441], [221.152222, 3478.03418], [231.173828, 3852.797607], [235.168045, 8869.546875], [237.184113, 4006.774658], [249.18457, 16487.515625], [263.2005, 10769.541016], [277.215546, 6969.211914], [288.167175, 3619.709229], [294.221008, 70703.039062], [303.2323, 3955.766846], [342.180389, 3975.491211], [354.240326, 7242.225098], [359.294189, 49635.53125], [359.338531, 4494.242676], [376.319702, 18332.964844], [447.55069, 3253.740479], [453.067505, 3339.723145], [470.206024, 3241.543213], [473.373505, 97553.539062], [474.287201, 3795.583008], [474.357422, 127644.585938], [491.305664, 49198.996094], [491.383453, 1151796.75], [491.529877, 6326.067871], [519.295837, 3321.56958]], "ms2_explained_intensity": 0.4767}, {"metadata": {"COMPOUND_NAME": "Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.384000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-25(27(34)35)5-4-16-30)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357891", "EXTRACTSCAN": "803", "SCANS": "463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "463", "INCHIAUX": "OFQCZBUEYSUVRN-XWNNLWTGSA-N", "FORMULA": "C29H50N2O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-2200900000-4ee4c5bd4b6408d94d82"}, "peaks": [[52.105888, 2143.038818], [54.595772, 2425.963135], [54.598061, 8622.933594], [54.656559, 2317.677002], [64.616829, 2369.11084], [69.165268, 2147.762695], [70.06575, 8412.737305], [71.042511, 2687.755615], [77.137772, 2188.38501], [79.733063, 2111.414551], [92.551712, 21834.353516], [94.154343, 2724.48291], [107.086227, 2565.369873], [115.086838, 6129.008789], [116.070793, 31274.222656], [121.101387, 3632.619141], [136.880539, 2675.987549], [149.132324, 4676.833008], [163.147568, 3432.999268], [176.306595, 2694.137207], [176.860016, 2645.363525], [249.183136, 3291.885986], [359.294312, 8553.275391], [473.376862, 4504.162109], [474.352844, 12486.166016], [491.383423, 169432.859375]], "ms2_explained_intensity": 0.2405}, {"metadata": {"COMPOUND_NAME": "Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "513.366000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-25(27(34)35)5-4-16-30)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357892", "EXTRACTSCAN": "804", "SCANS": "464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "464", "INCHIAUX": "OFQCZBUEYSUVRN-XWNNLWTGSA-N", "FORMULA": "C29H50N2O4", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-03di-0300090000-8d2707dc83d1ac91bda5"}, "peaks": [[50.362789, 2091.61377], [57.040501, 10345.636719], [57.148842, 2247.014893], [57.151379, 7725.290527], [92.548561, 6204.478027], [92.554588, 8776.226562], [94.608749, 2776.766113], [109.101791, 2803.617676], [110.071587, 24692.5625], [135.116226, 2729.778564], [138.05249, 46592.402344], [149.133163, 2839.509521], [156.076569, 51425.796875], [468.35791, 13409.463867], [495.356018, 6147.734863], [496.337341, 9455.405273], [513.365601, 203643.359375], [513.426941, 3971.506592], [514.284973, 5751.29541], [514.363159, 149434.65625]], "ms2_explained_intensity": 0.2843}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.373000", "EXACTMASS": "523.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO4/c1-21(9-14-30(35)36)26-12-13-27-25-11-10-23-20-24(15-17-32(23,2)28(25)16-18-33(26,27)3)34-29(31(37)38)19-22-7-5-4-6-8-22/h4-8,21,23-29,34H,9-20H2,1-3H3,(H,35,36)(H,37,38)/t21-,23-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357893", "EXTRACTSCAN": "805", "SCANS": "465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "465", "FORMULA": "C33H49NO4", "INCHIAUX": "WKCPFAFDUAMZFF-BKGUOQJPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00di-1900040000-73364c8178781a0a57d1"}, "peaks": [[58.263569, 14354.511719], [71.240646, 2462.915039], [79.054916, 4666.813477], [81.07045, 15513.701172], [83.086159, 6620.845215], [91.054993, 2909.070068], [92.549469, 10356.4375], [93.070717, 3499.659424], [95.010033, 2494.26123], [95.086166, 22785.712891], [107.085693, 9679.322266], [109.101387, 25978.404297], [120.08094, 118517.351562], [120.087936, 1752.157104], [121.101181, 26838.642578], [123.117126, 9345.912109], [126.144531, 2833.678223], [131.049072, 4874.687988], [133.100632, 4325.230469], [135.11673, 39655.558594], [137.132538, 4651.04541], [137.564056, 2830.104248], [142.822113, 2625.351807], [147.116852, 7914.655762], [149.059631, 7840.047363], [149.095795, 3679.11377], [149.132401, 35602.273438], [151.148651, 3217.963379], [153.090668, 2935.586426], [153.530914, 2877.118164], [159.11673, 4791.706543], [161.132706, 4802.603516], [163.112289, 6275.748047], [163.147812, 30042.369141], [166.071793, 4884.039551], [166.086121, 164345.1875], [166.100708, 4551.482422], [166.440491, 3141.749268], [175.147461, 5070.728027], [177.127518, 12534.142578], [177.163864, 9714.344727], [181.122177, 11307.647461], [187.148712, 3354.315918], [189.163513, 14092.720703], [195.137283, 20938.294922], [203.180313, 10257.887695], [205.158615, 4169.594727], [209.153549, 5714.065918], [217.194931, 7720.602051], [227.178879, 3027.652588], [235.16835, 5602.433594], [249.185226, 14467.047852], [263.200928, 11532.932617], [277.215515, 4552.007812], [359.294067, 39897.917969], [389.32373, 6341.174316], [503.821533, 3399.514404], [524.373169, 290418.125], [546.421448, 3207.266846]], "ms2_explained_intensity": 0.6838}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.373000", "EXACTMASS": "523.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO4/c1-21(9-14-30(35)36)26-12-13-27-25-11-10-23-20-24(15-17-32(23,2)28(25)16-18-33(26,27)3)34-29(31(37)38)19-22-7-5-4-6-8-22/h4-8,21,23-29,34H,9-20H2,1-3H3,(H,35,36)(H,37,38)/t21-,23-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357894", "EXTRACTSCAN": "806", "SCANS": "466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "466", "FORMULA": "C33H49NO4", "INCHIAUX": "WKCPFAFDUAMZFF-BKGUOQJPSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00di-1901060000-140497148a112daaa11e"}, "peaks": [[52.630741, 2224.955811], [58.263519, 8956.229492], [81.07029, 5783.244141], [83.085854, 3231.317139], [92.549438, 10368.145508], [92.555779, 4030.451172], [95.085953, 8362.474609], [107.086014, 4849.338379], [109.101288, 9309.463867], [115.210358, 3117.258057], [120.08078, 48102.753906], [121.101257, 9912.282227], [123.116913, 6694.954102], [135.116913, 15940.15332], [142.801147, 2811.927002], [147.116806, 4377.441895], [149.132294, 16310.53125], [153.090775, 3796.576904], [163.148224, 14241.288086], [166.086121, 71520.554688], [177.12677, 4075.407471], [177.163895, 8645.6875], [181.122147, 5469.756836], [189.164215, 4756.200684], [195.121674, 3449.20874], [195.13797, 12094.676758], [203.179581, 4350.924805], [217.195007, 4394.878906], [238.520294, 2842.06543], [249.185135, 5367.716797], [263.201416, 4125.897949], [344.266998, 3530.576904], [357.837311, 3258.057861], [359.295166, 17693.939453], [359.333771, 3980.797119], [482.677734, 3269.189453], [491.72879, 3123.547607], [492.536011, 3380.265869], [524.372498, 169932.515625]], "ms2_explained_intensity": 0.5701}, {"metadata": {"COMPOUND_NAME": "Proline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "474.358000", "EXACTMASS": "473.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO4/c1-18(6-11-26(31)32)22-9-10-23-21-8-7-19-17-20(30-16-4-5-25(30)27(33)34)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25H,4-17H2,1-3H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357895", "EXTRACTSCAN": "807", "SCANS": "467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "467", "FORMULA": "C29H47NO4", "INCHIAUX": "LGIYTHZRYQJCFL-XWNNLWTGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00di-1400900000-034d1d1d07a8c00f7d95"}, "peaks": [[52.70351, 78973.476562], [52.706291, 578393.125], [61.757721, 12908.713867], [67.054863, 33849.039062], [70.06588, 256394.875], [81.070541, 179862.375], [83.086143, 87573.546875], [92.550362, 63267.722656], [93.070312, 55202.125], [95.086029, 269566.40625], [97.101936, 17170.699219], [101.060127, 22534.261719], [107.085823, 122702.109375], [107.575821, 12928.808594], [109.065437, 14707.310547], [109.10157, 293337.8125], [114.055229, 15645.893555], [116.070831, 1811564.0], [118.587753, 32948.148438], [119.08606, 30872.384766], [121.101311, 230555.515625], [123.079628, 16526.697266], [123.11676, 100693.773438], [127.075317, 21380.320312], [131.085373, 21616.800781], [133.101151, 48669.257812], [135.081436, 20313.244141], [135.116837, 374092.9375], [135.124466, 7684.197754], [137.095886, 21991.207031], [137.13237, 41778.519531], [145.100922, 17866.162109], [147.11676, 84191.109375], [149.096313, 23533.638672], [149.132477, 385823.96875], [151.111694, 46441.230469], [151.1483, 19824.197266], [153.090851, 32991.082031], [159.116577, 56118.105469], [161.132294, 54792.484375], [163.111557, 52860.746094], [163.147949, 309299.28125], [165.127869, 16901.539062], [167.106903, 40995.777344], [173.133331, 17846.802734], [175.148087, 62257.976562], [177.127213, 138719.21875], [177.163284, 113979.328125], [181.122025, 160661.265625], [187.148499, 46341.042969], [189.163971, 78165.5], [191.143494, 28485.544922], [191.178726, 18061.625], [193.12233, 29699.927734], [195.137711, 254128.625], [201.163498, 20940.78125], [203.179474, 127008.34375], [205.158539, 30361.849609], [207.137787, 24324.71875], [209.153336, 83297.460938], [213.163467, 32476.085938], [217.194946, 57632.753906], [219.173615, 23759.335938], [219.211136, 23175.5], [223.169388, 28801.488281], [227.178329, 19086.308594], [231.174347, 26469.101562], [231.2099, 22258.220703], [235.169235, 58247.664062], [241.196304, 16869.753906], [245.226334, 17663.75], [249.184509, 143822.015625], [263.199982, 123973.507812], [277.215363, 46678.835938], [305.733521, 15463.683594], [323.270508, 18736.226562], [341.282501, 32658.263672], [359.293945, 251355.46875], [362.85556, 14197.081055], [418.675659, 14362.734375], [428.354126, 63777.164062], [456.346375, 48632.089844], [474.176361, 29101.310547], [474.216003, 77032.0], [474.245209, 49077.214844], [474.35733, 11031810.0], [474.469543, 71578.125], [474.498291, 82932.210938], [474.536438, 24882.974609], [475.360901, 21206.628906]], "ms2_explained_intensity": 0.3686}, {"metadata": {"COMPOUND_NAME": "Proline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "474.357000", "EXACTMASS": "473.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H47NO4/c1-18(6-11-26(31)32)22-9-10-23-21-8-7-19-17-20(30-16-4-5-25(30)27(33)34)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25H,4-17H2,1-3H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357896", "EXTRACTSCAN": "808", "SCANS": "468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "468", "FORMULA": "C29H47NO4", "INCHIAUX": "LGIYTHZRYQJCFL-XWNNLWTGSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00di-1500900000-676c3c1b9ee9bd24715c"}, "peaks": [[52.703491, 10547.889648], [52.70623, 94194.953125], [52.877449, 2531.974609], [61.13583, 2574.431641], [67.054832, 5093.072754], [69.534889, 2525.200439], [70.062157, 3904.080811], [70.065842, 83244.929688], [76.466759, 2871.197266], [76.97142, 2661.049316], [79.054237, 3147.941895], [79.365013, 2659.817139], [81.070503, 33678.144531], [83.086037, 13868.746094], [87.836693, 3009.51709], [92.550949, 20013.894531], [93.070236, 7967.724609], [95.085907, 52267.1875], [96.271347, 2678.538818], [97.101707, 3033.12793], [97.819969, 2850.383301], [101.059921, 6465.994629], [107.085716, 23107.425781], [109.101463, 39003.40625], [115.075363, 3515.059326], [116.070778, 457937.125], [118.58728, 9042.90332], [119.085373, 6009.330078], [121.101341, 41900.453125], [123.080711, 4534.713867], [123.116837, 22963.175781], [127.074272, 4667.256836], [133.101334, 7531.253418], [135.11676, 78092.46875], [137.095749, 3609.787598], [137.132736, 4443.374023], [141.090332, 5432.405273], [147.116684, 13668.800781], [149.121124, 6248.467285], [149.132416, 84394.476562], [151.112, 7671.38623], [151.148941, 5309.637695], [153.091095, 9318.121094], [153.357788, 3623.985352], [155.106522, 4878.331055], [159.116806, 8991.208984], [159.52565, 3157.756104], [161.13205, 13755.316406], [163.111572, 13169.155273], [163.147842, 62275.367188], [167.106232, 10662.978516], [173.132401, 4540.450684], [175.148178, 11951.902344], [177.127441, 24793.326172], [177.163452, 25822.072266], [181.121826, 25303.095703], [187.148392, 8799.854492], [189.163269, 19433.994141], [190.925613, 3624.978516], [191.143539, 9863.584961], [191.179382, 4467.651855], [193.122162, 5367.481445], [195.137741, 56082.589844], [203.179901, 18610.621094], [205.158508, 6480.247559], [207.137115, 4683.108398], [209.153061, 19662.417969], [217.19487, 15066.068359], [219.174377, 5989.477051], [219.210098, 5299.797363], [221.152985, 4861.969238], [223.169754, 5790.222656], [231.174072, 5089.429688], [235.168411, 9003.704102], [237.184738, 4316.134766], [241.19545, 4701.019043], [245.226089, 8080.194336], [249.184464, 36846.203125], [259.205017, 3991.589355], [263.199982, 21995.75], [277.215942, 10810.476562], [289.215149, 4086.526611], [299.274445, 3512.834717], [323.272827, 7116.233887], [341.28299, 4999.763672], [359.252716, 4800.442383], [359.294006, 66468.984375], [474.357147, 1780924.125], [474.496735, 12669.694336], [475.362061, 5946.805176]], "ms2_explained_intensity": 0.4282}, {"metadata": {"COMPOUND_NAME": "Serine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "464.337000", "EXACTMASS": "463.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO5/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(28-23(15-29)25(32)33)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18?,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357897", "EXTRACTSCAN": "809", "SCANS": "469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "469", "FORMULA": "C27H45NO5", "INCHIAUX": "OAKLFBPCAHPWCF-XBDFQXQNSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-08fr-2911600000-428fdd33c23810a5ca1b"}, "peaks": [[51.04076, 2133.456543], [51.590179, 5316.321777], [51.592819, 22446.341797], [59.439751, 2360.933594], [60.045292, 23859.302734], [67.054947, 3211.527832], [69.07058, 2992.904541], [72.863571, 2228.891113], [77.066368, 2279.047119], [78.185448, 2386.677246], [79.105904, 2368.940918], [81.070633, 18929.722656], [83.085983, 9229.819336], [88.039917, 7712.799805], [89.667389, 2844.93335], [92.553543, 14455.452148], [93.070534, 4732.961426], [95.086021, 34305.253906], [97.101448, 3284.426514], [103.611069, 3059.864746], [103.951736, 2802.435303], [106.050232, 171561.625], [107.079468, 3201.988525], [107.08564, 17200.974609], [109.101578, 27716.171875], [111.080437, 2977.428955], [121.101143, 25616.345703], [123.116623, 12853.523438], [125.477867, 2540.737305], [127.075867, 4653.470215], [133.100998, 11278.250977], [135.107544, 4197.96582], [135.116837, 47221.335938], [137.095795, 3177.299072], [137.132248, 5950.287598], [137.831207, 2719.332764], [147.116806, 10913.206055], [149.095795, 3243.238037], [149.132446, 58728.273438], [151.111206, 6530.718262], [151.147644, 4727.403809], [153.09108, 5181.17627], [159.11644, 6227.242188], [161.132568, 6882.024902], [163.111786, 4578.960449], [163.147827, 41420.292969], [167.10672, 9282.189453], [171.163864, 2607.879639], [175.147705, 6253.260742], [176.012466, 3057.275879], [177.127335, 10670.792969], [177.163269, 19839.820312], [181.122574, 15513.765625], [185.134171, 3935.797119], [187.148239, 5385.417969], [189.163467, 11982.055664], [191.143585, 5112.86377], [191.179489, 3627.894531], [193.121353, 3341.480957], [195.137909, 33863.164062], [196.178818, 2778.090576], [203.17868, 14607.021484], [205.158905, 6054.467773], [209.153595, 12306.120117], [212.235397, 2826.35498], [217.194992, 11097.390625], [219.210541, 3922.054932], [223.168823, 6525.675781], [231.210068, 3843.292969], [235.168625, 8991.323242], [237.185455, 3271.624756], [245.190018, 3943.518799], [245.225174, 4650.928711], [249.184372, 23181.220703], [259.206482, 3264.496094], [263.200623, 19009.498047], [277.215576, 6414.543457], [302.710846, 3074.01123], [323.272491, 7791.663086], [334.363983, 3611.585205], [341.283112, 6555.815918], [359.293762, 80895.34375], [464.336517, 436706.71875], [464.406097, 6376.209473]], "ms2_explained_intensity": 0.62}, {"metadata": {"COMPOUND_NAME": "Serine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "464.337000", "EXACTMASS": "463.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO5/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(28-23(15-29)25(32)33)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18?,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357898", "EXTRACTSCAN": "810", "SCANS": "470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "470", "FORMULA": "C27H45NO5", "INCHIAUX": "OAKLFBPCAHPWCF-XBDFQXQNSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-03di-2911700000-94b5ffe08b972236c471"}, "peaks": [[51.592812, 10501.512695], [60.045132, 7359.981934], [67.05481, 2764.385742], [72.548988, 2294.847168], [78.685211, 2245.61499], [78.707314, 2324.922119], [81.070251, 10503.761719], [83.086319, 3163.678711], [88.039803, 2805.035645], [90.71064, 2500.662842], [92.165756, 2442.389648], [92.550507, 12707.435547], [93.070221, 4948.054199], [95.086014, 17650.193359], [106.043297, 4544.710938], [106.050171, 63813.496094], [107.085541, 10201.387695], [109.10141, 19028.509766], [121.101387, 14123.399414], [123.116821, 8802.107422], [133.101059, 6152.947754], [135.11676, 27187.353516], [137.132294, 3729.725586], [137.731476, 2866.973145], [149.132523, 32396.169922], [153.090897, 4020.085693], [161.132477, 4217.800293], [163.112289, 4402.925781], [163.147888, 21937.671875], [175.148026, 5538.766113], [177.127289, 8554.071289], [177.163284, 9021.089844], [181.122055, 10771.390625], [189.163406, 5310.601074], [195.13765, 20064.78125], [203.179947, 7862.168945], [205.159042, 4947.707031], [209.152924, 7193.968262], [217.194519, 7656.856934], [219.173309, 3931.195312], [235.168732, 3693.490479], [249.184235, 12526.496094], [263.200531, 6414.578125], [277.216736, 3625.29834], [315.005249, 2808.077148], [323.273102, 7536.940918], [341.282318, 4059.655029], [359.294525, 36147.070312], [384.690735, 2794.317139], [464.268402, 6382.651855], [464.336121, 219861.171875]], "ms2_explained_intensity": 0.6064}, {"metadata": {"COMPOUND_NAME": "Threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.352000", "EXACTMASS": "477.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C28H47NO5/c1-16(5-10-24(31)32)21-8-9-22-20-7-6-18-15-19(29-25(17(2)30)26(33)34)11-13-27(18,3)23(20)12-14-28(21,22)4/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34)/t16-,17?,18-,19?,20+,21-,22+,23+,25?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357899", "EXTRACTSCAN": "811", "SCANS": "471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "471", "FORMULA": "C28H47NO5", "INCHIAUX": "IFWICIFXICSHKN-YITKFQBYSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-1911600000-012e027650e13fee13bd"}, "peaks": [[51.14687, 27712.011719], [53.0401, 12407.274414], [53.147388, 35769.320312], [53.150169, 401162.875], [55.054981, 13877.612305], [56.050251, 73398.945312], [67.054916, 48936.542969], [67.459373, 15486.416992], [69.070702, 20947.179688], [74.060791, 484257.0625], [79.054878, 16332.825195], [81.066147, 28793.527344], [81.070541, 332497.46875], [83.086128, 139445.5], [85.065369, 13706.112305], [91.054382, 18688.882812], [92.54892, 50142.238281], [92.555092, 37929.488281], [93.070312, 92343.703125], [95.079788, 18357.744141], [95.085991, 483790.53125], [97.101677, 25361.779297], [101.060013, 46015.96875], [102.037567, 231677.3125], [102.048462, 20187.433594], [102.055351, 614761.5625], [105.07029, 38915.769531], [107.085938, 229577.015625], [109.094414, 33422.269531], [109.10154, 469697.71875], [115.075493, 20328.230469], [119.085854, 44563.328125], [120.065697, 3019179.0], [121.101334, 430704.125], [123.080673, 22401.238281], [123.116943, 187608.1875], [127.075523, 43536.082031], [128.776138, 15924.256836], [129.091522, 15427.886719], [131.085648, 25720.501953], [133.100922, 109657.546875], [135.081055, 25798.072266], [135.116806, 741935.0625], [137.095642, 28897.373047], [137.132294, 94775.898438], [145.101151, 53978.007812], [147.116562, 113415.023438], [149.096497, 38886.207031], [149.12323, 17147.589844], [149.132446, 907294.75], [151.11171, 77887.875], [151.148254, 44673.472656], [153.090469, 79141.398438], [155.106949, 20528.292969], [159.117096, 91819.273438], [161.132385, 119050.101562], [163.111938, 85457.757812], [163.14801, 659855.125], [165.127609, 29952.066406], [165.163666, 22508.365234], [167.106812, 93062.640625], [173.132919, 44480.804688], [175.112, 19440.525391], [175.148361, 122263.695312], [177.127502, 231482.90625], [177.16362, 255496.15625], [179.107178, 24743.550781], [181.122299, 274169.5625], [185.132004, 21667.210938], [187.148163, 85723.976562], [189.12793, 22535.988281], [189.163788, 199495.21875], [191.142929, 78960.34375], [191.179382, 53761.144531], [193.122559, 35078.5], [195.138077, 553291.875], [199.148285, 24792.240234], [201.164062, 44601.164062], [203.179169, 210760.796875], [205.158997, 79393.953125], [205.195801, 16092.987305], [207.138596, 43830.714844], [209.153305, 188234.09375], [211.238388, 17419.310547], [213.163895, 42799.71875], [215.180847, 24466.746094], [217.158859, 30711.902344], [217.195312, 159613.46875], [219.174713, 58563.511719], [219.208755, 34844.324219], [220.717468, 15787.185547], [221.153763, 49663.378906], [223.169479, 64940.058594], [227.179901, 42824.863281], [231.174301, 41543.351562], [231.210831, 71735.859375], [235.169205, 128030.859375], [237.185028, 34788.636719], [241.194839, 53452.953125], [245.189194, 45523.929688], [245.226929, 79085.242188], [249.184448, 311648.25], [251.201355, 20584.917969], [259.206299, 34187.925781], [263.20047, 220635.828125], [277.215454, 95987.257812], [289.21637, 27491.076172], [299.274353, 22639.636719], [303.232422, 56935.789062], [317.243958, 25210.8125], [323.272675, 100429.921875], [341.283936, 110159.875], [359.293976, 1011898.6875], [359.340149, 32337.728516], [427.978668, 16745.345703], [460.32428, 662842.1875], [460.378143, 10352.302734], [478.352203, 7594386.5], [478.49408, 44021.035156]], "ms2_explained_intensity": 0.607}, {"metadata": {"COMPOUND_NAME": "Threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "500.334000", "EXACTMASS": "477.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C28H47NO5/c1-16(5-10-24(31)32)21-8-9-22-20-7-6-18-15-19(29-25(17(2)30)26(33)34)11-13-27(18,3)23(20)12-14-28(21,22)4/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34)/t16-,17?,18-,19?,20+,21-,22+,23+,25?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357900", "EXTRACTSCAN": "812", "SCANS": "472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "472", "FORMULA": "C28H47NO5", "INCHIAUX": "IFWICIFXICSHKN-YITKFQBYSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-1000290000-a491045bf31c73706793"}, "peaks": [[50.69862, 3125.302002], [50.700809, 10423.391602], [55.589661, 4935.994141], [55.59256, 47507.339844], [59.049999, 20480.191406], [65.68737, 2696.166992], [73.956253, 2614.960205], [75.225342, 2491.429932], [77.90535, 2194.591553], [78.270729, 2377.053955], [91.800926, 2506.628418], [92.548271, 8197.814453], [92.554733, 10607.217773], [98.021591, 16885.28125], [111.210136, 2754.785889], [115.075417, 2585.451904], [117.091209, 19844.363281], [125.080994, 3981.536133], [142.047562, 38894.503906], [146.393539, 2514.784668], [166.388855, 3898.807373], [175.132584, 14934.051758], [233.173981, 4463.250488], [357.175659, 3166.699463], [410.30249, 35414.21875], [438.341492, 17830.990234], [456.307739, 185183.53125], [482.323883, 26205.476562], [500.334015, 912001.4375], [500.486847, 6219.307617], [501.335236, 3687.300781]], "ms2_explained_intensity": 0.2475}, {"metadata": {"COMPOUND_NAME": "Threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "500.334000", "EXACTMASS": "477.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C28H47NO5/c1-16(5-10-24(31)32)21-8-9-22-20-7-6-18-15-19(29-25(17(2)30)26(33)34)11-13-27(18,3)23(20)12-14-28(21,22)4/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34)/t16-,17?,18-,19?,20+,21-,22+,23+,25?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357901", "EXTRACTSCAN": "813", "SCANS": "473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "473", "FORMULA": "C28H47NO5", "INCHIAUX": "IFWICIFXICSHKN-YITKFQBYSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-0000390000-894f5b59acaa4c977324"}, "peaks": [[50.542641, 2362.029053], [50.70079, 18273.765625], [51.757519, 3076.658203], [52.445129, 2398.696045], [53.59132, 4940.875488], [55.589668, 11416.095703], [55.592579, 97121.492188], [56.71106, 2747.263184], [56.940319, 2289.792725], [59.615822, 2840.97998], [60.17857, 2331.767578], [77.851219, 2929.911865], [92.551147, 26857.558594], [98.021683, 8754.441406], [110.626289, 3079.464844], [112.147018, 2730.374023], [124.037247, 6772.894043], [125.081039, 9033.839844], [142.04744, 53711.328125], [237.871735, 3285.447998], [410.303436, 5284.736328], [438.297089, 273133.84375], [456.307892, 348997.875], [482.32312, 61609.117188], [500.180786, 13257.399414], [500.216431, 6009.540527], [500.334106, 1837908.625], [500.456726, 8498.830078], [500.488342, 14468.068359], [501.337128, 3682.298828]], "ms2_explained_intensity": 0.2702}, {"metadata": {"COMPOUND_NAME": "Tryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.384000", "EXACTMASS": "562.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O4/c1-21(8-13-32(38)39)27-11-12-28-26-10-9-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30/h4-7,20-21,23-24,26-29,31,36-37H,8-19H2,1-3H3,(H,38,39)(H,40,41)/t21-,23-,24?,26+,27-,28+,29+,31?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357902", "EXTRACTSCAN": "814", "SCANS": "474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "474", "FORMULA": "C35H50N2O4", "INCHIAUX": "FGXOGCQFPYPNDB-JJUIVABTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-03dr-0910040000-e9f4f96981862ad247c7"}, "peaks": [[54.910221, 2807.531982], [55.119202, 2968.456299], [60.954571, 3350.557617], [62.594551, 6828.475098], [62.597961, 75801.703125], [67.054771, 10686.833984], [73.638298, 3163.707764], [74.024307, 3690.025879], [76.039833, 8314.777344], [81.070412, 58137.492188], [83.0858, 16585.626953], [92.548477, 6619.913574], [92.554497, 8670.739258], [93.070389, 20559.730469], [95.086037, 61706.304688], [97.101486, 4923.074219], [101.059937, 9516.668945], [105.069809, 7151.230957], [107.085854, 36850.890625], [109.064697, 3852.273438], [109.094681, 3235.051514], [109.10154, 59057.789062], [114.054977, 5076.277832], [118.064796, 8428.442383], [119.085472, 12379.426758], [121.06459, 4766.814453], [121.101257, 69013.453125], [123.08062, 5139.487305], [123.116898, 30696.873047], [127.074753, 4618.324707], [128.346802, 3767.731445], [132.080734, 252510.34375], [133.10112, 19690.738281], [135.106262, 4537.309082], [135.116714, 127330.132812], [137.095459, 4770.883301], [137.132126, 15493.647461], [139.074982, 4081.989746], [141.090988, 3764.041504], [142.064651, 3912.557373], [144.08049, 23955.914062], [145.101044, 9160.935547], [146.05986, 164520.9375], [146.071533, 7834.202637], [147.11673, 26079.214844], [149.095749, 4465.132324], [149.132416, 111756.75], [151.111267, 10668.266602], [151.14801, 6188.009766], [153.090729, 13935.896484], [159.0914, 28917.195312], [159.116898, 9623.081055], [161.132294, 46819.21875], [163.111069, 10485.910156], [163.147888, 81511.265625], [165.126678, 4037.265869], [167.106201, 12206.3125], [170.059906, 12713.454102], [171.117447, 4021.594238], [173.132233, 12215.851562], [175.14772, 23513.046875], [177.127274, 37887.117188], [177.163239, 35303.296875], [179.105804, 5862.549316], [181.122192, 38797.875], [187.147964, 17946.025391], [188.070389, 1160828.375], [189.163437, 35287.628906], [191.142471, 12968.297852], [191.178711, 7924.557617], [193.123032, 6549.787109], [195.137589, 71450.796875], [199.148178, 5007.310059], [201.163391, 11002.566406], [203.143967, 4125.277832], [203.179291, 28352.40625], [205.076584, 5743.337402], [205.096802, 264195.21875], [205.116501, 6463.669922], [205.158798, 11732.121094], [207.138443, 7697.122559], [209.153931, 23350.505859], [213.163849, 5913.699219], [215.178864, 8265.625], [217.158081, 4632.765625], [217.194855, 23921.080078], [219.174454, 10582.580078], [219.212036, 4080.538574], [221.153244, 12123.605469], [223.168396, 8998.878906], [227.179718, 4329.38916], [231.173889, 9838.150391], [231.209412, 4566.296875], [235.16925, 14712.385742], [237.185196, 3895.635498], [241.194641, 4591.592285], [243.211502, 5329.308594], [245.225922, 9786.155273], [247.169144, 6524.084473], [249.184265, 39057.328125], [257.314056, 3499.090576], [263.199921, 25405.351562], [275.199219, 7861.631348], [277.123322, 3827.825684], [277.215637, 15824.333984], [289.216187, 4916.361816], [303.23114, 4530.603027], [304.332794, 4114.183594], [323.272736, 12074.902344], [328.155518, 3857.300293], [339.272156, 4849.551758], [341.284332, 10435.838867], [357.278564, 66096.015625], [359.293457, 91051.90625], [376.319702, 9937.307617], [414.301758, 4864.967285], [432.260376, 3220.381592], [432.310181, 169830.34375], [517.378296, 6116.799805], [546.360718, 11300.333008], [547.215881, 4516.88623], [552.532166, 5033.322754], [563.383545, 1343435.0], [564.388977, 6210.046875], [569.367493, 4194.575684]], "ms2_explained_intensity": 0.7234}, {"metadata": {"COMPOUND_NAME": "Tryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.384000", "EXACTMASS": "562.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O4/c1-21(8-13-32(38)39)27-11-12-28-26-10-9-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30/h4-7,20-21,23-24,26-29,31,36-37H,8-19H2,1-3H3,(H,38,39)(H,40,41)/t21-,23-,24?,26+,27-,28+,29+,31?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357903", "EXTRACTSCAN": "815", "SCANS": "475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "475", "FORMULA": "C35H50N2O4", "INCHIAUX": "FGXOGCQFPYPNDB-JJUIVABTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-03dr-2910170000-04b957a6fa96d0d9c972"}, "peaks": [[50.39146, 2507.66626], [50.681301, 2305.787598], [56.071468, 2454.023926], [58.665649, 2292.831543], [59.94939, 2648.456787], [62.595139, 2807.375977], [62.59808, 8321.175781], [65.352386, 2789.125732], [67.669724, 2600.122559], [67.673729, 2679.339844], [77.936211, 2624.588623], [81.070702, 3633.920898], [92.549393, 10316.165039], [92.555618, 4979.143555], [95.086182, 5709.964844], [109.101532, 7764.868652], [121.101387, 5536.582031], [132.080902, 28703.664062], [135.117081, 8342.262695], [144.081223, 3255.688477], [146.060089, 9095.539062], [147.117523, 4757.72998], [149.132614, 13201.881836], [163.148239, 10461.889648], [168.43483, 3026.300049], [177.16362, 3898.771729], [188.070419, 94635.507812], [195.138229, 4109.356445], [203.180252, 4497.335449], [205.097336, 15555.826172], [263.199463, 3237.261963], [359.295319, 9264.527344], [376.044739, 3383.581543], [386.235535, 2953.359375], [408.875153, 2934.978516], [432.307709, 21213.109375], [456.109955, 3592.092285], [496.649658, 3250.525879], [501.911713, 3031.784668], [563.38385, 151359.171875]], "ms2_explained_intensity": 0.5486}, {"metadata": {"COMPOUND_NAME": "Tryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "585.365000", "EXACTMASS": "562.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O4/c1-21(8-13-32(38)39)27-11-12-28-26-10-9-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30/h4-7,20-21,23-24,26-29,31,36-37H,8-19H2,1-3H3,(H,38,39)(H,40,41)/t21-,23-,24?,26+,27-,28+,29+,31?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357904", "EXTRACTSCAN": "816", "SCANS": "476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "476", "FORMULA": "C35H50N2O4", "INCHIAUX": "FGXOGCQFPYPNDB-JJUIVABTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-000i-0000290000-3ec960343701c73aae35"}, "peaks": [[50.476589, 3048.365723], [54.80975, 2234.91626], [65.03688, 4988.518066], [65.040573, 30557.158203], [92.550697, 13535.706055], [135.287506, 2976.44751], [172.31041, 3200.959229], [182.057022, 32010.857422], [182.977722, 2990.712891], [210.0522, 26187.21875], [227.078964, 19877.898438], [410.302002, 56949.859375], [428.311249, 7110.370605], [454.292053, 92500.007812], [554.028931, 3613.530273], [584.172791, 3580.852539], [585.365417, 543273.1875], [613.007263, 3953.921387]], "ms2_explained_intensity": 0.2752}, {"metadata": {"COMPOUND_NAME": "Tryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "585.366000", "EXACTMASS": "562.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O4/c1-21(8-13-32(38)39)27-11-12-28-26-10-9-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30/h4-7,20-21,23-24,26-29,31,36-37H,8-19H2,1-3H3,(H,38,39)(H,40,41)/t21-,23-,24?,26+,27-,28+,29+,31?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357905", "EXTRACTSCAN": "817", "SCANS": "477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "477", "FORMULA": "C35H50N2O4", "INCHIAUX": "FGXOGCQFPYPNDB-JJUIVABTSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-000i-1110090000-1af76a824a92007dbed9"}, "peaks": [[53.863998, 2483.457764], [55.623661, 2871.779053], [65.040573, 16191.273438], [86.906769, 2468.05542], [90.397408, 2561.199951], [92.548279, 6067.286621], [92.554459, 9100.908203], [114.443222, 3191.088623], [114.451721, 3107.908691], [129.139023, 2798.761963], [177.525024, 2965.94751], [182.057556, 29032.136719], [197.450211, 3402.935547], [210.05246, 28995.498047], [214.072693, 2870.55957], [221.063477, 2879.779785], [227.079361, 19132.914062], [410.302643, 14819.181641], [454.293732, 17337.447266], [486.940033, 3491.08252], [539.361816, 3782.07251], [585.365479, 323049.5]], "ms2_explained_intensity": 0.2363}, {"metadata": {"COMPOUND_NAME": "Tyrosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "540.368000", "EXACTMASS": "539.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO5/c1-20(4-13-30(36)37)26-11-12-27-25-10-7-22-19-23(14-16-32(22,2)28(25)15-17-33(26,27)3)34-29(31(38)39)18-21-5-8-24(35)9-6-21/h5-6,8-9,20,22-23,25-29,34-35H,4,7,10-19H2,1-3H3,(H,36,37)(H,38,39)/t20-,22-,23?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357906", "EXTRACTSCAN": "818", "SCANS": "478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "478", "FORMULA": "C33H49NO5", "INCHIAUX": "NYKGGMGGOGBOAV-ZVOLZBFUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0006-1910040000-3a74181bf9edd023d670"}, "peaks": [[50.310242, 3872.466797], [51.359261, 4207.839844], [51.426361, 4078.946777], [53.51963, 3864.958008], [55.055111, 7352.82666], [56.48011, 4234.521973], [60.037411, 9819.814453], [60.040661, 88056.484375], [67.054741, 15520.581055], [77.683617, 4717.566895], [81.066223, 6340.048828], [81.070473, 79366.78125], [81.226227, 4573.800293], [83.086189, 31039.210938], [92.549423, 19827.638672], [93.070236, 33237.96875], [94.334122, 6655.763184], [95.080437, 8847.040039], [95.085999, 102938.203125], [101.059929, 7846.254395], [105.069901, 7748.122559], [107.085869, 70671.117188], [109.094398, 9125.833008], [109.101433, 116315.296875], [116.379959, 4814.946777], [119.049004, 22827.742188], [119.085609, 14288.606445], [121.093384, 8616.279297], [121.101379, 113723.148438], [123.044189, 45976.519531], [123.116798, 40422.503906], [127.074982, 8523.661133], [128.40065, 5025.552246], [132.737701, 6034.634277], [133.101028, 23398.226562], [135.079956, 6722.435547], [135.089401, 6236.003418], [135.11676, 184547.359375], [136.075638, 312721.75], [136.086273, 12765.920898], [137.132568, 22949.144531], [137.731003, 5241.813965], [139.075714, 5625.887695], [141.091232, 6778.834473], [145.100784, 10125.115234], [147.043854, 53535.613281], [147.105713, 5218.962891], [147.116241, 32464.654297], [149.097061, 4765.023438], [149.13237, 197772.84375], [151.111298, 9610.726562], [151.147583, 12355.007812], [153.090866, 17685.40625], [159.116821, 18960.152344], [161.132446, 28582.373047], [163.111465, 15342.375977], [163.147797, 137656.953125], [165.054474, 554978.125], [165.126755, 12969.736328], [167.106262, 23750.816406], [173.13205, 13705.514648], [175.147736, 19593.845703], [177.127121, 50736.679688], [177.163696, 64478.925781], [178.50856, 5393.380859], [179.106659, 6582.124023], [179.142197, 5354.459473], [181.122162, 55975.335938], [182.081024, 732457.1875], [187.148682, 28310.509766], [189.163239, 38927.910156], [191.1427, 15036.959961], [191.179535, 13261.880859], [193.12175, 11997.533203], [195.138031, 106438.914062], [199.146973, 8197.959961], [201.163773, 15882.250977], [201.898758, 6858.624023], [203.142487, 6302.79541], [203.17923, 46686.09375], [205.158463, 24084.814453], [205.195953, 6465.118652], [207.139832, 6550.183105], [209.152908, 33587.363281], [213.163391, 12994.462891], [217.194519, 33314.324219], [218.499161, 5548.93457], [219.17421, 13658.816406], [219.209824, 7533.98584], [223.169067, 15327.587891], [227.180038, 7213.56543], [231.174347, 9697.120117], [231.210739, 19695.564453], [233.883041, 5951.061035], [235.169815, 26932.912109], [237.184845, 9231.671875], [241.19516, 11387.060547], [245.226013, 17793.304688], [249.184723, 66547.390625], [263.200653, 64930.410156], [276.194672, 5466.445801], [277.216492, 18315.148438], [322.095367, 5569.431641], [323.273071, 16827.382812], [341.283295, 12243.738281], [359.294189, 194154.875], [359.340088, 10507.181641], [422.363586, 7629.463379], [494.360016, 10398.537109], [506.012695, 7159.375977], [540.367859, 1622374.0]], "ms2_explained_intensity": 0.6959}, {"metadata": {"COMPOUND_NAME": "Tyrosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "540.368000", "EXACTMASS": "539.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H49NO5/c1-20(4-13-30(36)37)26-11-12-27-25-10-7-22-19-23(14-16-32(22,2)28(25)15-17-33(26,27)3)34-29(31(38)39)18-21-5-8-24(35)9-6-21/h5-6,8-9,20,22-23,25-29,34-35H,4,7,10-19H2,1-3H3,(H,36,37)(H,38,39)/t20-,22-,23?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357907", "EXTRACTSCAN": "819", "SCANS": "479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "479", "FORMULA": "C33H49NO5", "INCHIAUX": "NYKGGMGGOGBOAV-ZVOLZBFUSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0006-2910060000-b181b68694a7773a0a74"}, "peaks": [[50.157349, 2138.969482], [50.187939, 1971.478027], [60.037571, 4836.898926], [60.040771, 14293.866211], [75.741508, 2540.306641], [76.447563, 2821.594238], [78.308701, 2545.162354], [79.514679, 2569.545654], [81.070374, 11801.910156], [84.213173, 3522.509277], [85.681129, 2508.915283], [85.850853, 3327.292725], [88.967072, 2451.004639], [92.547958, 5503.723633], [92.554237, 10232.470703], [95.086037, 20118.488281], [107.08567, 9848.849609], [109.101288, 14539.604492], [121.10141, 14866.900391], [123.044617, 3390.491455], [123.117119, 5633.611816], [133.101593, 3225.779053], [135.116837, 22273.060547], [136.075485, 34116.289062], [136.176849, 3416.593018], [147.044556, 2967.374512], [147.116516, 4345.044922], [149.132523, 29252.953125], [151.112534, 3390.521729], [151.405945, 2796.466064], [153.270508, 2919.617676], [161.132172, 4494.723145], [163.147964, 22192.53125], [165.054352, 53717.128906], [167.106781, 4064.368652], [177.127594, 8523.550781], [177.163895, 7136.248047], [181.122604, 8162.693848], [182.081055, 85126.507812], [187.146896, 3917.531738], [189.163727, 6231.865234], [191.144897, 3091.021729], [195.138168, 16775.375], [198.28093, 2886.393555], [203.179184, 6167.888672], [209.153183, 5984.5625], [217.194275, 4629.22168], [235.169067, 3862.911377], [249.184326, 8600.759766], [259.20578, 3617.304932], [263.200867, 7971.556152], [277.218872, 3701.354736], [359.294647, 28405.546875], [470.426392, 3218.723145], [475.096619, 2963.392822], [540.367737, 272347.0]], "ms2_explained_intensity": 0.5787}, {"metadata": {"COMPOUND_NAME": "Valine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "476.374000", "EXACTMASS": "475.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H49NO4/c1-17(2)26(27(33)34)30-20-12-14-28(4)19(16-20)7-8-21-23-10-9-22(18(3)6-11-25(31)32)29(23,5)15-13-24(21)28/h17-24,26,30H,6-16H2,1-5H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,26?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357908", "EXTRACTSCAN": "820", "SCANS": "480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "480", "FORMULA": "C29H49NO4", "INCHIAUX": "LHNAWHOGSQFABL-PHYRKFHFSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Branch1][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-2921600000-38986a299eefa1c9c4ca"}, "peaks": [[52.92432, 10525.961914], [52.927422, 5261.714355], [52.930222, 49576.097656], [54.373741, 2588.2146], [55.055031, 5857.274902], [56.08334, 2479.478271], [57.344978, 2537.061035], [67.04985, 3377.691895], [67.054939, 10397.712891], [69.070633, 3555.597168], [72.081497, 63260.476562], [74.2817, 3078.361084], [74.833878, 2519.882568], [79.054863, 4644.77002], [81.070549, 60602.703125], [83.086143, 20939.664062], [90.037857, 26851.695312], [92.551147, 21744.943359], [93.070297, 16052.095703], [95.086029, 83427.554688], [97.101753, 6817.733887], [99.044456, 5569.825684], [101.059967, 8084.246582], [102.55336, 3756.381348], [105.070084, 4711.148926], [107.085823, 35825.820312], [107.598824, 2908.186035], [109.065132, 4073.517334], [109.101463, 72573.96875], [115.075821, 5079.871094], [116.070969, 5656.945312], [118.032333, 86373.164062], [118.077789, 4286.300781], [118.086433, 202431.890625], [118.095154, 5430.807129], [118.940582, 3160.04834], [118.949493, 3389.326904], [119.085167, 7441.777832], [121.101257, 72530.539062], [121.10939, 5926.321777], [123.080299, 3236.066162], [123.116913, 38681.742188], [127.075462, 7159.637695], [133.101013, 18517.554688], [135.080673, 7214.618652], [135.106201, 5605.108887], [135.116653, 139403.265625], [137.132492, 19587.347656], [139.075424, 3786.316406], [145.100739, 7555.343262], [147.116486, 24326.4375], [149.096008, 6664.257812], [149.13237, 140833.34375], [149.144424, 6616.140625], [151.111816, 12975.547852], [151.148514, 8429.947266], [151.517059, 3062.117432], [153.091232, 13630.493164], [155.107117, 4892.956543], [157.102539, 3637.024902], [159.116806, 11902.914062], [161.132706, 18704.212891], [163.111664, 14750.640625], [163.147934, 109525.75], [165.127548, 7062.479492], [167.106537, 19964.244141], [173.132248, 7315.679199], [175.147614, 20844.902344], [177.127029, 39049.984375], [177.163406, 46948.035156], [179.144241, 3660.230225], [181.121918, 35089.601562], [187.147903, 16582.419922], [189.125687, 3548.431885], [189.163559, 33603.09375], [191.143036, 10285.618164], [191.17923, 6012.377441], [192.218918, 2921.356201], [193.122025, 7738.310547], [195.137863, 86750.976562], [199.148468, 5420.421875], [199.929977, 3041.42334], [201.163788, 8816.291992], [203.142151, 3668.184326], [203.179413, 46092.636719], [205.159393, 13304.349609], [207.137466, 7968.824707], [209.153061, 28963.041016], [209.171417, 3414.076416], [213.163544, 8272.696289], [217.159607, 5151.412598], [217.194397, 25048.556641], [219.174484, 8786.431641], [219.21022, 6534.140137], [221.153244, 9397.805664], [223.169174, 16475.511719], [227.179932, 8291.070312], [231.174957, 8866.96875], [231.21106, 9671.023438], [235.168716, 22578.740234], [237.184998, 9153.004883], [241.195084, 7628.433594], [245.190948, 4813.883789], [245.226761, 11546.655273], [249.184311, 65522.175781], [259.206146, 9236.876953], [263.199921, 50659.527344], [275.19928, 3490.14624], [277.215576, 17426.734375], [289.216125, 4698.795898], [303.23175, 8931.996094], [323.271973, 21114.017578], [341.283539, 17142.626953], [359.25882, 2658.279785], [359.293762, 195257.140625], [359.339874, 5683.703125], [430.368652, 10575.689453], [448.326721, 7947.894531], [476.317566, 116664.03125], [476.373657, 983462.4375]], "ms2_explained_intensity": 0.609}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.368000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(C)(C)C(=O)O)[C@]12C", "INCHI": "InChI=1S/C30H50N2O7/c1-16(6-9-24(35)31-15-25(36)37)19-7-8-20-26-21(14-23(30(19,20)5)32-28(2,3)27(38)39)29(4)11-10-18(33)12-17(29)13-22(26)34/h16-23,26,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357909", "EXTRACTSCAN": "821", "SCANS": "481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "481", "FORMULA": "C30H50N2O7", "INCHIAUX": "UHWLIVNDHFHRLK-BWYORFKHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-029f-1956000000-c0de27aa951765c0b8b7"}, "peaks": [[59.904751, 4166.297363], [62.83387, 5087.640137], [63.69791, 3786.456787], [65.483276, 3843.3396], [67.054909, 8953.943359], [68.050117, 10732.466797], [69.070503, 8463.875], [75.026611, 8329.014648], [76.03965, 6422.29248], [79.054741, 14825.525391], [81.070457, 33849.15625], [83.086037, 7159.352539], [84.044884, 12521.936523], [85.065018, 10492.103516], [87.055847, 7570.509766], [90.037613, 6630.143555], [91.05455, 12216.345703], [92.551224, 36007.347656], [93.070473, 32962.09375], [95.085876, 41448.011719], [98.060364, 4884.937988], [104.070862, 264239.5625], [105.070168, 48562.625], [105.995972, 5225.782715], [106.661491, 4964.400391], [107.085709, 49313.796875], [109.101517, 30877.027344], [111.080276, 5807.849121], [112.039543, 17105.287109], [112.075981, 40686.109375], [114.055191, 105436.351562], [114.091103, 5021.271973], [115.0504, 31555.199219], [117.069458, 6529.960449], [119.085648, 50456.136719], [121.101379, 40310.058594], [123.080223, 21590.253906], [123.116951, 12712.172852], [125.095932, 13070.202148], [127.842781, 5341.562988], [129.069351, 8198.089844], [131.085495, 37802.777344], [133.101181, 51044.980469], [135.11673, 27990.130859], [136.042389, 14536.516602], [137.095688, 9075.373047], [140.070602, 7988.788574], [143.085358, 47122.105469], [145.101105, 62811.289062], [147.116699, 48267.28125], [149.095993, 9865.567383], [149.132126, 19618.019531], [151.111313, 6187.998535], [152.106384, 7153.168945], [155.08522, 20873.304688], [157.101166, 64527.492188], [158.080811, 8010.154785], [158.107864, 5423.634766], [159.116379, 57778.304688], [161.077927, 5936.721191], [161.091827, 200380.53125], [161.105591, 8050.683105], [161.13205, 27897.746094], [163.110901, 6373.542969], [163.482956, 5034.890137], [166.086014, 5725.112793], [169.100906, 49110.617188], [171.116714, 51620.785156], [173.132034, 20998.105469], [175.111618, 9016.675781], [175.1474, 16748.912109], [177.126953, 11104.535156], [177.163925, 7355.581543], [179.084366, 6534.671875], [181.100586, 18460.035156], [183.116852, 51123.117188], [185.096802, 7101.868652], [185.132065, 70787.117188], [187.111572, 8442.925781], [187.147507, 27464.019531], [189.127609, 12277.619141], [189.163773, 8611.157227], [194.109024, 5795.351562], [195.116577, 18623.529297], [196.12561, 7749.753906], [197.131866, 25944.429688], [199.147827, 70877.5], [201.163635, 28958.324219], [207.116486, 7577.871582], [209.132156, 115442.398438], [211.1474, 87455.703125], [213.1633, 70648.960938], [215.142242, 6551.366699], [215.179153, 12577.748047], [221.132828, 7121.621582], [222.139175, 7019.624023], [223.147491, 43277.769531], [225.163147, 49105.246094], [227.143021, 67782.640625], [227.178757, 42825.835938], [229.158447, 22065.285156], [231.173096, 5417.061523], [235.147812, 14534.286133], [237.163971, 35168.042969], [239.178513, 27150.152344], [241.158356, 20204.984375], [241.194901, 14439.910156], [243.132935, 13831.646484], [243.173386, 24328.009766], [249.163208, 16689.005859], [251.179138, 22523.105469], [253.157242, 6499.945801], [253.194763, 18748.394531], [255.174362, 26765.318359], [255.210938, 6761.248047], [263.179199, 30242.382812], [265.194519, 18986.921875], [269.188568, 7625.737793], [277.193665, 18865.328125], [279.20929, 6598.390625], [281.189423, 11704.094727], [281.224335, 12378.038086], [283.206757, 5807.623535], [283.240814, 16357.729492], [293.226013, 134425.875], [295.204712, 55927.671875], [295.241028, 102907.78125], [309.223389, 11932.901367], [309.256561, 19758.398438], [311.236542, 35868.214844], [317.224884, 13444.178711], [319.241272, 250570.484375], [319.274475, 4190.057129], [323.272186, 10459.237305], [335.235748, 26619.042969], [337.251862, 434869.84375], [341.283295, 11539.65332], [348.26712, 7747.516602], [350.284912, 11917.696289], [355.260956, 25730.888672], [366.241913, 5058.923828], [366.278351, 131759.59375], [384.29126, 9934.728516], [394.273438, 458893.875], [412.284088, 136414.921875], [416.314087, 6398.190918], [430.291107, 6751.036133], [479.327271, 10568.59668], [497.335846, 35134.125], [551.34552, 42434.761719]], "ms2_explained_intensity": 0.9696}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.369000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(C)(C)C(=O)O)[C@]12C", "INCHI": "InChI=1S/C30H50N2O7/c1-16(6-9-24(35)31-15-25(36)37)19-7-8-20-26-21(14-23(30(19,20)5)32-28(2,3)27(38)39)29(4)11-10-18(33)12-17(29)13-22(26)34/h16-23,26,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357910", "EXTRACTSCAN": "822", "SCANS": "482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "482", "FORMULA": "C30H50N2O7", "INCHIAUX": "UHWLIVNDHFHRLK-BWYORFKHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-1910030000-39a3a086b9c763ad237f"}, "peaks": [[51.780819, 2779.894043], [56.050282, 18821.958984], [57.260361, 5747.269531], [59.261459, 2793.256104], [61.262772, 10688.75293], [61.26894, 3289.001709], [62.34758, 2472.63501], [64.560402, 2301.510742], [72.408272, 2531.73584], [74.060112, 3326.997559], [75.005257, 2421.187744], [76.039871, 26328.605469], [79.054497, 4739.120605], [81.070084, 11831.949219], [83.08564, 3165.656982], [85.065277, 4858.934082], [88.039543, 3601.496094], [91.054527, 4297.437988], [92.550323, 16052.49707], [92.694733, 2975.387695], [93.070168, 17932.339844], [95.085869, 21369.03125], [102.055267, 112441.9375], [103.122726, 13037.711914], [104.069977, 3355.411377], [104.126213, 3023.559814], [105.070053, 26498.839844], [107.085716, 28505.978516], [108.404541, 2763.184082], [109.101433, 21298.179688], [112.718513, 2566.51709], [117.069519, 4152.675781], [117.146957, 3119.030273], [119.085571, 36895.640625], [120.065277, 4132.123047], [121.101143, 26887.792969], [123.116478, 5180.162109], [128.070236, 4595.208496], [129.069458, 4533.243164], [131.08548, 19291.984375], [133.10112, 56072.359375], [135.116684, 29633.5625], [137.095764, 7486.549316], [143.084717, 7943.998047], [145.101089, 30371.402344], [147.107101, 2780.718506], [147.116516, 31648.400391], [149.095184, 5845.259277], [149.131363, 11535.770508], [154.774948, 2964.231445], [156.06427, 6136.535156], [157.1008, 21448.638672], [158.080917, 28253.220703], [159.116516, 31220.587891], [161.131958, 19949.759766], [163.111969, 15814.608398], [163.147263, 5776.533691], [169.099884, 8336.078125], [171.116257, 17675.740234], [173.132309, 23240.083984], [175.110306, 9003.381836], [175.147339, 16903.710938], [177.126968, 21821.005859], [177.161652, 3388.816406], [181.09906, 3141.908936], [183.115433, 10650.950195], [185.132309, 15240.886719], [187.147339, 21922.888672], [189.125641, 11077.801758], [189.163605, 21131.519531], [195.114868, 3404.855957], [197.131271, 8094.419922], [199.147095, 15851.272461], [201.164185, 15968.150391], [203.176682, 5932.750977], [209.131302, 10602.447266], [210.136215, 3295.378662], [211.146545, 10427.423828], [212.126266, 3772.166992], [213.162354, 13617.733398], [215.142136, 5570.993652], [215.178131, 6131.015137], [223.14682, 5333.182129], [225.16214, 8519.68457], [227.142426, 6117.609863], [227.178635, 16293.563477], [229.157776, 4451.265625], [237.163849, 6070.505859], [238.141541, 4962.334961], [241.193848, 10121.230469], [251.177887, 7424.046387], [252.156708, 6381.549316], [253.195129, 4223.095703], [255.209686, 5769.329102], [257.187897, 3539.952637], [263.178101, 5731.652344], [264.157623, 5631.740723], [265.193359, 3623.758545], [271.202972, 4407.318848], [281.224823, 3193.708496], [319.240082, 4315.498047], [337.251251, 4775.802734], [346.235229, 3884.429932], [347.270966, 16794.345703], [365.2836, 27918.732422], [412.280457, 6964.097656], [440.315918, 44803.136719], [481.345886, 3866.297607], [515.346558, 92693.929688], [533.357239, 47008.074219], [551.362305, 176426.328125]], "ms2_explained_intensity": 0.8234}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "594.411000", "EXACTMASS": "576.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC3(C(=O)O)CCCC3)[C@]12C", "INCHI": "InChI=1S/C32H52N2O7/c1-18(6-9-26(37)33-17-27(38)39)21-7-8-22-28-23(30(2)13-10-20(35)14-19(30)15-24(28)36)16-25(31(21,22)3)34-32(29(40)41)11-4-5-12-32/h18-25,28,34-36H,4-17H2,1-3H3,(H,33,37)(H,38,39)(H,40,41)/t18-,19+,20-,21-,22+,23+,24-,25?,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357911", "EXTRACTSCAN": "823", "SCANS": "483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "483", "FORMULA": "C32H52N2O7", "INCHIAUX": "UBDFYQNRWGGUTQ-SXQAYSGISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-008i-1911020000-e875fb2b40bfddfa2334"}, "peaks": [[56.05014, 5876.84082], [59.221161, 2236.781494], [61.010792, 2692.062012], [87.446716, 3061.308838], [92.547279, 4311.676758], [92.553482, 13904.494141], [93.069893, 2793.271484], [105.070038, 6140.865723], [107.085732, 3894.938965], [112.075607, 4470.751953], [113.070961, 6970.089844], [119.085854, 3510.460449], [130.086243, 112358.71875], [140.07077, 3349.07959], [141.065811, 3851.829834], [145.100922, 5893.462891], [147.116074, 4619.989258], [157.100906, 6312.365723], [159.116104, 4094.970703], [161.132065, 3823.522949], [171.115997, 4895.5], [185.091415, 4562.837891], [185.133194, 4526.26123], [187.107559, 79467.15625], [199.148239, 4583.547363], [209.13208, 7739.534668], [211.147842, 4369.371582], [213.16333, 6084.007324], [227.142792, 7161.009277], [227.178207, 7641.850098], [263.180756, 3152.083984], [269.149109, 7432.337891], [295.241364, 5967.587402], [319.240112, 11381.521484], [334.498138, 3370.688477], [337.251892, 28533.769531], [396.125519, 3333.321289], [523.352112, 67386.21875], [541.361084, 7569.619141]], "ms2_explained_intensity": 0.9251}, {"metadata": {"COMPOUND_NAME": "Cysteamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.334000", "EXACTMASS": "524.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCS)[C@]12C", "INCHI": "InChI=1S/C28H48N2O5S/c1-16(4-7-24(33)30-15-25(34)35)19-5-6-20-26-21(14-23(28(19,20)3)29-10-11-36)27(2)9-8-18(31)12-17(27)13-22(26)32/h16-23,26,29,31-32,36H,4-15H2,1-3H3,(H,30,33)(H,34,35)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357912", "EXTRACTSCAN": "824", "SCANS": "484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "484", "FORMULA": "C28H48N2O5S", "INCHIAUX": "WAAAMTSGBGRXFB-WLEBVVDTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][Branch1][N][C][C][S][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-004i-4941260000-0a0aba68850cf8ddd263"}, "peaks": [[52.812981, 2538.037598], [54.367889, 4233.948242], [55.03426, 2339.584717], [55.054852, 2976.208496], [56.368999, 4145.251953], [58.370258, 10842.21875], [60.081379, 6696.308594], [61.01133, 2972.161133], [62.977928, 2770.833496], [65.761673, 2800.101807], [75.026993, 40164.214844], [76.029984, 6875.724121], [76.040024, 31798.298828], [77.019028, 2916.328369], [77.022728, 39174.445312], [78.037804, 16332.107422], [79.05452, 7315.472656], [81.070099, 12162.0625], [83.08593, 5308.584473], [85.065163, 4010.406006], [91.054352, 6369.084473], [92.551361, 25704.302734], [93.070007, 11264.185547], [95.085693, 15009.258789], [105.069809, 15146.861328], [107.085823, 18765.443359], [109.101097, 7158.991211], [114.055206, 2879.124023], [115.056068, 2833.816406], [119.085442, 23402.40625], [121.101089, 11824.069336], [123.08004, 5677.90918], [123.116676, 4051.981445], [129.069473, 4509.884277], [131.084946, 13282.630859], [133.101105, 23169.449219], [135.116119, 13716.669922], [143.085449, 18527.845703], [145.101196, 26050.832031], [147.116791, 27103.910156], [149.132233, 5145.612305], [155.085312, 7283.371094], [156.06424, 5053.611328], [157.100784, 23004.960938], [158.080765, 20882.806641], [159.116531, 27930.832031], [161.132278, 15774.416992], [163.111359, 6943.966309], [169.100189, 9633.663086], [171.116547, 18487.455078], [173.13176, 13011.564453], [175.111435, 5626.723633], [175.147644, 8415.15625], [177.126938, 5412.745605], [181.100739, 3498.891846], [183.116501, 16087.633789], [185.094559, 4612.518066], [185.132217, 20789.111328], [187.110336, 5514.234863], [187.147827, 7261.855957], [189.126648, 5362.852539], [194.108185, 3931.805908], [195.116302, 5830.455566], [197.131882, 9291.766602], [199.147827, 24248.369141], [201.162354, 9222.704102], [209.131989, 40592.960938], [211.147888, 18046.292969], [213.163879, 19044.105469], [215.178146, 4213.820801], [223.147141, 8260.204102], [225.163208, 10027.174805], [227.14241, 33800.164062], [227.178207, 11472.890625], [229.158142, 6440.870117], [237.162872, 6203.145508], [239.178833, 13931.74707], [241.158096, 6111.675781], [241.193497, 3536.119873], [243.173904, 5349.932129], [253.193634, 5136.751465], [263.178925, 5363.506348], [267.174561, 3160.438965], [277.192383, 4892.64209], [279.208588, 4706.014648], [281.223297, 3293.480225], [293.223419, 6092.14209], [295.239899, 7113.267578], [319.240997, 27583.75], [337.251434, 39938.375], [339.263977, 3101.830322], [412.284821, 25046.427734], [414.289093, 3940.296631], [429.312531, 5514.780273], [450.300568, 12574.818359], [489.313538, 78532.25], [507.324615, 91480.640625], [525.337158, 261959.96875]], "ms2_explained_intensity": 0.7701}, {"metadata": {"COMPOUND_NAME": "Cysteamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.336000", "EXACTMASS": "524.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCS)[C@]12C", "INCHI": "InChI=1S/C28H48N2O5S/c1-16(4-7-24(33)30-15-25(34)35)19-5-6-20-26-21(14-23(28(19,20)3)29-10-11-36)27(2)9-8-18(31)12-17(27)13-22(26)32/h16-23,26,29,31-32,36H,4-15H2,1-3H3,(H,30,33)(H,34,35)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357913", "EXTRACTSCAN": "825", "SCANS": "485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "485", "FORMULA": "C28H48N2O5S", "INCHIAUX": "WAAAMTSGBGRXFB-WLEBVVDTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][Branch1][N][C][C][S][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0a4i-3921270000-6776e4cb81c6b5062d15"}, "peaks": [[54.367901, 3235.210205], [56.369049, 5007.893066], [61.01115, 2809.861328], [70.044594, 2293.536377], [73.283524, 2607.615479], [76.039742, 11750.62207], [78.037827, 7162.192871], [81.070236, 4063.900635], [92.552742, 15993.729492], [93.070122, 3700.680176], [95.085701, 5726.314941], [105.070038, 8048.640137], [107.085678, 10059.595703], [108.5597, 2771.861816], [119.085663, 6752.750977], [121.101013, 5063.842285], [122.280563, 2497.651611], [131.084885, 7343.635254], [133.100815, 6744.192871], [135.116852, 3397.701172], [142.262756, 2551.434082], [143.085297, 5122.777344], [145.101089, 9004.361328], [147.116425, 8320.768555], [157.100845, 10240.803711], [158.081284, 6930.868652], [159.116714, 7920.939453], [161.131897, 4038.927246], [171.116318, 5306.36084], [173.131714, 7406.944336], [173.333466, 2783.827637], [180.976578, 3140.675537], [183.116165, 3475.146729], [185.131683, 7269.134766], [187.111084, 5503.027344], [187.146896, 4879.198242], [189.126144, 3493.29126], [197.131851, 6192.902832], [199.147919, 12782.070312], [201.163406, 3904.316162], [209.132431, 5100.342285], [211.148209, 3948.147949], [213.163315, 4587.849609], [225.161743, 4422.73877], [227.142868, 3507.505127], [227.178604, 3656.630127], [229.158325, 2777.317139], [239.179352, 3330.294434], [254.505768, 2908.263672], [319.241516, 8311.194336], [337.251831, 14281.641602], [412.284363, 14095.691406], [489.237915, 4469.266113], [489.312317, 36719.09375], [507.324463, 104837.664062], [507.400574, 4469.469727], [525.333252, 22210.626953]], "ms2_explained_intensity": 0.8344}, {"metadata": {"COMPOUND_NAME": "Cysteine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.326000", "EXACTMASS": "568.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(CS)C(=O)O)[C@]12C", "INCHI": "InChI=1S/C29H48N2O7S/c1-15(4-7-24(34)30-13-25(35)36)18-5-6-19-26-20(12-23(29(18,19)3)31-21(14-39)27(37)38)28(2)9-8-17(32)10-16(28)11-22(26)33/h15-23,26,31-33,39H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23?,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357914", "EXTRACTSCAN": "826", "SCANS": "486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "486", "FORMULA": "C29H48N2O7S", "INCHIAUX": "JBDHDFTZSRUFQF-YFVVCGDVSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-092i-3943210000-f1aa0992d82f0db6d53b"}, "peaks": [[66.126343, 2773.115723], [66.643433, 2713.494141], [67.232712, 2631.524658], [70.990677, 3295.324463], [76.040024, 16963.224609], [77.139397, 2537.115967], [92.552429, 23562.140625], [93.070068, 3886.897705], [94.689911, 2753.175293], [95.08551, 4655.71875], [97.643761, 2849.467041], [105.069931, 5808.876953], [107.085419, 6181.876465], [108.663498, 3223.118164], [109.101509, 5121.061523], [119.085297, 9830.179688], [122.02681, 6695.065918], [131.085083, 6070.018066], [133.100769, 7838.92627], [135.117203, 4051.516602], [141.540131, 2926.778809], [143.085129, 6780.333008], [145.100723, 9272.28125], [147.116455, 4895.026855], [157.100677, 13639.637695], [158.080948, 18136.421875], [158.486801, 3577.491699], [159.116592, 13338.506836], [161.131973, 5328.229492], [169.100449, 6429.032715], [171.116867, 7807.442383], [173.132477, 4317.692871], [175.147888, 5526.009766], [183.116364, 9226.171875], [185.131989, 10369.650391], [187.110886, 4407.970703], [187.147949, 3603.436279], [189.12735, 3538.105713], [199.147629, 17332.306641], [201.162872, 4021.668213], [209.132126, 26809.765625], [211.147583, 7317.491699], [213.163315, 15715.199219], [223.147903, 4470.40625], [225.162903, 7896.147949], [227.142883, 18847.224609], [227.178452, 9325.413086], [229.158432, 4709.868652], [237.162735, 5299.897949], [241.157318, 4335.745117], [319.242065, 35547.5], [337.251923, 48532.648438], [412.283875, 53055.878906], [533.29895, 8300.314453], [551.31311, 7403.276855], [569.320435, 17142.384766], [569.404785, 9845.728516]], "ms2_explained_intensity": 0.8433}, {"metadata": {"COMPOUND_NAME": "diaminopropane_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.390000", "EXACTMASS": "521.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCN)[C@]12C", "INCHI": "InChI=1S/C29H51N3O5/c1-17(5-8-25(35)32-16-26(36)37)20-6-7-21-27-22(15-24(29(20,21)3)31-12-4-11-30)28(2)10-9-19(33)13-18(28)14-23(27)34/h17-24,27,31,33-34H,4-16,30H2,1-3H3,(H,32,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23-,24?,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357915", "EXTRACTSCAN": "827", "SCANS": "487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "487", "FORMULA": "C29H51N3O5", "INCHIAUX": "BRSFDJUOGMDMAI-UUSHTSNRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][=Branch1][N][C][C][C][N][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0200-5932340000-f67ff7b6d5ee5230b6f2"}, "peaks": [[55.054741, 2621.441406], [56.041901, 2576.080078], [58.043179, 11796.279297], [58.065899, 4993.977539], [58.29174, 2508.815918], [59.061119, 7218.803711], [67.054832, 5521.868164], [68.942421, 2956.130127], [74.289574, 2627.870117], [75.092323, 176699.109375], [76.03994, 37247.691406], [81.070343, 9367.124023], [85.065399, 4740.573242], [89.320198, 2684.662354], [91.054604, 5464.013672], [92.552567, 22874.128906], [93.070251, 10743.577148], [95.085907, 13607.641602], [105.070084, 20961.654297], [107.085739, 19139.058594], [109.101486, 15143.407227], [112.075607, 4479.03125], [117.07016, 5362.764648], [119.085503, 19794.560547], [121.101089, 10077.361328], [123.080849, 3775.796143], [123.116608, 6198.996094], [129.069717, 5720.340332], [131.085419, 21041.636719], [133.101288, 14667.973633], [135.116562, 5050.338379], [137.095703, 5737.380859], [137.769455, 2845.329102], [143.085464, 21208.414062], [145.101089, 28473.798828], [147.11673, 21688.25], [149.132126, 5058.567383], [151.111649, 3542.992188], [152.070511, 4675.099121], [155.085403, 5614.01416], [156.092758, 4341.843262], [157.10083, 23539.169922], [158.081009, 50200.820312], [159.116745, 29690.740234], [161.132416, 15179.956055], [163.111755, 3859.489746], [169.100952, 8535.498047], [171.11618, 21421.003906], [173.132309, 9864.436523], [175.111954, 8133.232422], [175.148499, 3290.391846], [179.869125, 2915.731201], [183.11676, 14319.196289], [184.097092, 3732.08252], [185.132248, 18433.335938], [187.112015, 10420.477539], [187.147675, 10277.625], [189.127136, 6697.333984], [189.163483, 3391.587646], [195.11676, 3718.222412], [197.132446, 15477.412109], [197.680222, 3235.089355], [199.147766, 48271.667969], [201.163498, 6846.080566], [209.132828, 17631.339844], [209.363922, 3153.981934], [211.148102, 10973.049805], [213.128479, 4601.065918], [213.163406, 35109.390625], [215.179489, 4764.542969], [223.147964, 10688.499023], [225.163254, 15493.263672], [227.143051, 13743.904297], [227.178726, 20167.789062], [229.15889, 8947.013672], [237.165009, 3922.677002], [239.179001, 12372.010742], [241.158646, 8159.778809], [241.19519, 11625.546875], [243.174606, 12590.957031], [253.195053, 4264.628906], [255.174637, 4582.514648], [263.17865, 4138.369629], [267.171692, 3694.52124], [274.352264, 3599.088867], [277.193878, 3921.735352], [293.225281, 3956.051025], [295.206268, 7301.001465], [295.240112, 5864.790527], [304.191254, 4147.609863], [309.256744, 7302.496582], [316.187286, 3474.702881], [318.2052, 5853.003906], [319.240997, 32850.15625], [333.221649, 5606.649414], [337.252045, 82786.640625], [412.228394, 7105.677246], [412.283722, 151204.21875], [426.264008, 6429.484863], [427.294373, 6002.487793], [430.294769, 16961.34375], [486.367157, 24773.662109], [504.311035, 6234.413574], [504.378845, 51483.894531], [522.390381, 211268.171875]], "ms2_explained_intensity": 0.733}, {"metadata": {"COMPOUND_NAME": "Homocysteine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "583.341000", "EXACTMASS": "582.334", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N[C@@H](CCS)C(=O)O)[C@]12C", "INCHI": "InChI=1S/C30H50N2O7S/c1-16(4-7-25(35)31-15-26(36)37)19-5-6-20-27-21(29(2)10-8-18(33)12-17(29)13-23(27)34)14-24(30(19,20)3)32-22(9-11-40)28(38)39/h16-24,27,32-34,40H,4-15H2,1-3H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17+,18-,19-,20+,21+,22+,23-,24?,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357916", "EXTRACTSCAN": "828", "SCANS": "488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "488", "FORMULA": "C30H50N2O7S", "INCHIAUX": "PGBGHDLKKGUDSR-YFBFNMTGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-06ri-3953210000-54ccdb2a9e31d6825227"}, "peaks": [[55.75042, 2590.695312], [56.956631, 2638.07666], [65.666039, 2923.875977], [76.039726, 12235.341797], [76.889458, 2517.303711], [79.911873, 2740.129395], [81.070343, 4614.957031], [90.037491, 8560.260742], [91.054771, 3091.969971], [92.547707, 6845.69043], [92.553864, 16017.829102], [93.070198, 4976.031738], [93.967644, 3014.473633], [95.085678, 5431.251465], [105.069901, 5944.17041], [107.085533, 7535.583008], [109.076523, 4928.032227], [109.101128, 4586.255371], [119.08548, 6756.359863], [121.1008, 4584.734863], [123.116127, 3675.646484], [131.085403, 6567.342285], [133.100983, 7306.993652], [135.116287, 5693.901855], [136.042435, 17421.126953], [140.799088, 2977.372314], [143.085281, 8072.606445], [145.100784, 9044.761719], [147.116547, 8951.899414], [155.083694, 4294.369629], [157.10083, 12047.25293], [158.080475, 12695.097656], [159.116348, 9681.137695], [161.132187, 8406.603516], [169.102295, 3927.958984], [171.116364, 7077.955566], [173.131485, 4410.924316], [175.14743, 5729.799316], [183.116623, 5375.908691], [185.131668, 8668.594727], [197.131699, 3478.509277], [199.14772, 17699.607422], [201.162308, 4709.709961], [203.720001, 3156.995605], [209.131821, 28208.277344], [210.706131, 2713.486328], [211.147293, 8332.994141], [213.162827, 10556.323242], [223.147522, 3732.28125], [225.164352, 4977.291504], [227.143311, 19118.158203], [227.178345, 10328.136719], [237.164398, 5420.035156], [243.171936, 5636.17627], [255.175125, 4215.631836], [293.225403, 5967.365723], [295.238708, 3723.524414], [303.019531, 3088.445312], [319.241669, 24845.931641], [337.251465, 50674.476562], [412.284607, 51396.398438], [547.314026, 9532.322266], [565.325317, 8603.076172], [566.565552, 3991.006592], [583.327087, 14759.452148]], "ms2_explained_intensity": 0.8592}, {"metadata": {"COMPOUND_NAME": "Hydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.343000", "EXACTMASS": "479.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NN)[C@]12C", "INCHI": "InChI=1S/C26H45N3O5/c1-14(4-7-22(32)28-13-23(33)34)17-5-6-18-24-19(12-21(29-27)26(17,18)3)25(2)9-8-16(30)10-15(25)11-20(24)31/h14-21,24,29-31H,4-13,27H2,1-3H3,(H,28,32)(H,33,34)/t14-,15+,16-,17-,18+,19+,20-,21?,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357917", "EXTRACTSCAN": "829", "SCANS": "489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "489", "FORMULA": "C26H45N3O5", "INCHIAUX": "FDBWFFGLUHIJKD-BMWLCVBKSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][Ring1][N][N][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-03dl-1953600000-f0d2716b2079eeebf1d7"}, "peaks": [[51.36974, 6973.549805], [53.37093, 29501.685547], [55.054691, 13760.893555], [67.054337, 19922.205078], [68.164436, 6012.130371], [69.070236, 8422.651367], [71.08036, 5784.007812], [72.154297, 5295.973145], [76.039932, 189807.53125], [76.044006, 8581.894531], [76.856041, 6260.757324], [77.963211, 5506.688477], [79.05423, 27296.269531], [80.223053, 5642.398926], [81.070488, 54278.121094], [83.049423, 6180.348633], [83.085609, 13613.334961], [84.400711, 6027.111328], [85.064659, 26325.484375], [86.975929, 6482.36377], [91.054764, 40592.945312], [92.549187, 25328.705078], [93.070312, 67882.382812], [95.048927, 10490.959961], [95.085953, 66971.820312], [105.07019, 93932.1875], [107.085808, 102881.40625], [109.064232, 9970.759766], [109.10144, 74454.765625], [111.079872, 7491.38623], [112.075218, 13400.793945], [117.069382, 28740.742188], [119.085602, 111346.726562], [121.10125, 83932.078125], [123.079674, 29314.693359], [123.116341, 26304.375], [125.09568, 19523.509766], [129.069397, 27304.595703], [131.085556, 105233.6875], [133.101059, 103416.867188], [135.08017, 9878.270508], [135.116608, 39341.261719], [136.138687, 6196.441895], [137.095139, 20815.041016], [138.090637, 13056.193359], [141.069427, 8427.506836], [143.085464, 101257.875], [144.092163, 9641.736328], [145.09053, 10036.31543], [145.100922, 136743.828125], [145.111267, 4972.280762], [147.080048, 7612.442383], [147.105637, 7092.958008], [147.116592, 106629.0625], [149.095337, 21928.271484], [149.131714, 27505.791016], [151.110397, 21397.978516], [152.106125, 11342.59375], [155.085388, 49452.875], [156.064438, 11620.572266], [156.092636, 6683.773926], [157.1008, 160774.59375], [158.080917, 252305.640625], [159.116531, 177840.640625], [161.132263, 73301.648438], [163.111679, 36677.070312], [163.147461, 10123.810547], [167.08432, 16234.012695], [169.100739, 79009.171875], [171.102539, 9203.421875], [171.116348, 111548.125], [172.096436, 15184.292969], [173.094315, 12215.647461], [173.132141, 58140.242188], [175.111023, 26534.535156], [175.147354, 24913.423828], [177.126801, 28533.113281], [181.100647, 22041.738281], [183.116486, 93386.890625], [184.096497, 13971.699219], [184.123215, 10549.901367], [185.0952, 22364.691406], [185.132278, 124472.1875], [187.111816, 51430.929688], [187.148178, 54576.710938], [189.126465, 25301.230469], [189.162933, 14323.59375], [191.142487, 10375.869141], [194.108704, 19223.544922], [195.116898, 38353.191406], [196.123505, 17518.628906], [197.132416, 69348.625], [198.111099, 13698.605469], [199.147827, 236854.421875], [199.166473, 10737.319336], [201.126053, 10698.414062], [201.163513, 45746.890625], [202.703949, 6920.862793], [203.142059, 11673.198242], [203.179535, 8477.374023], [207.11647, 17651.466797], [209.13208, 241144.71875], [209.150681, 6243.237793], [211.147873, 127049.195312], [212.128342, 15240.495117], [213.127319, 18936.701172], [213.163406, 201430.109375], [215.142792, 9876.633789], [215.178787, 40245.71875], [221.131516, 15876.114258], [223.147903, 66147.054688], [224.126053, 11588.535156], [225.163361, 99135.640625], [226.143295, 8710.933594], [227.142639, 162601.046875], [227.178131, 104889.765625], [229.158539, 51790.359375], [231.173782, 18370.578125], [235.147949, 13148.606445], [237.163559, 46312.464844], [238.143311, 11710.249023], [239.179337, 71650.0625], [241.158905, 42940.960938], [241.194763, 86822.601562], [243.17366, 49608.542969], [249.162949, 21474.638672], [251.178421, 21152.890625], [253.158722, 8699.09082], [253.194168, 32754.279297], [254.20253, 12315.791016], [255.172775, 21791.832031], [263.178802, 38036.042969], [265.194092, 24702.201172], [277.194214, 25319.640625], [279.209534, 13306.418945], [281.188477, 13229.414062], [281.224762, 7785.379883], [283.203552, 13078.188477], [293.225494, 39663.347656], [295.205444, 26014.029297], [295.241608, 55753.984375], [304.189697, 11441.696289], [309.223328, 11337.349609], [309.256714, 35586.804688], [310.249725, 6889.101074], [316.188721, 8648.144531], [317.225433, 9251.990234], [318.205811, 34259.742188], [319.24115, 299954.375], [333.221252, 18221.666016], [334.249664, 10227.455078], [335.237, 7111.858398], [337.251678, 600277.4375], [351.231171, 15889.952148], [352.26297, 19410.568359], [355.261627, 16110.007812], [358.23526, 11145.616211], [369.288177, 10214.869141], [370.233673, 10272.704102], [394.272491, 15282.241211], [412.283844, 1084490.75], [427.293854, 42280.496094], [430.295349, 85927.148438], [436.116943, 7061.410156], [444.321259, 643473.625], [462.331787, 186359.484375], [462.397339, 8733.688477], [480.342438, 466510.53125]], "ms2_explained_intensity": 0.9356}, {"metadata": {"COMPOUND_NAME": "Hydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.342000", "EXACTMASS": "479.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NN)[C@]12C", "INCHI": "InChI=1S/C26H45N3O5/c1-14(4-7-22(32)28-13-23(33)34)17-5-6-18-24-19(12-21(29-27)26(17,18)3)25(2)9-8-16(30)10-15(25)11-20(24)31/h14-21,24,29-31H,4-13,27H2,1-3H3,(H,28,32)(H,33,34)/t14-,15+,16-,17-,18+,19+,20-,21?,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357918", "EXTRACTSCAN": "830", "SCANS": "490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "490", "FORMULA": "C26H45N3O5", "INCHIAUX": "FDBWFFGLUHIJKD-BMWLCVBKSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][Ring1][N][N][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-01qc-1641900000-3781baa534c7b6446338"}, "peaks": [[51.369911, 20431.958984], [52.02533, 8166.237793], [53.371201, 53159.144531], [53.606041, 8100.135742], [55.054859, 18044.833984], [55.386829, 8827.769531], [57.284801, 9473.728516], [64.204689, 8433.845703], [67.054573, 14077.696289], [76.039772, 119993.960938], [79.05471, 22528.005859], [80.107567, 9751.341797], [81.070259, 38285.960938], [85.0653, 19853.951172], [91.054314, 28628.357422], [92.54808, 19139.134766], [92.55439, 44959.566406], [93.070183, 47607.085938], [95.086067, 55060.019531], [105.070251, 58249.636719], [107.085709, 72063.710938], [109.101784, 50750.714844], [111.277992, 11523.158203], [117.069893, 19217.310547], [119.085419, 79508.679688], [121.101219, 37513.660156], [122.468964, 13602.918945], [123.080353, 20866.609375], [123.11705, 19891.886719], [129.069641, 16488.966797], [131.085876, 62964.082031], [133.101059, 67109.71875], [135.116592, 29369.126953], [143.085556, 63345.628906], [145.100967, 102849.007812], [147.116592, 86455.671875], [149.096024, 20098.160156], [155.085419, 37883.648438], [157.100967, 122280.835938], [158.080887, 114252.546875], [159.116516, 124331.898438], [161.096481, 10772.224609], [161.132095, 42020.847656], [166.120926, 10920.077148], [169.100388, 70136.867188], [170.108643, 13568.530273], [171.116119, 83947.453125], [173.131882, 49207.03125], [175.112198, 23030.460938], [175.1474, 19939.867188], [177.126755, 16188.777344], [179.085144, 16805.269531], [181.100891, 32528.707031], [183.116302, 78676.5625], [185.132507, 77744.703125], [187.111755, 12048.395508], [187.147644, 31347.742188], [189.127121, 30412.070312], [194.840546, 10970.467773], [195.116394, 22925.615234], [196.12381, 14757.670898], [197.132324, 47202.476562], [198.112564, 12829.517578], [199.147781, 123848.273438], [199.164398, 14033.969727], [201.163559, 35176.304688], [203.143021, 16784.851562], [207.118195, 12496.466797], [208.125427, 12596.262695], [209.132019, 194557.984375], [211.147781, 88248.125], [213.127716, 14730.257812], [213.163406, 127356.03125], [221.132751, 15475.567383], [223.14769, 39973.664062], [225.16304, 64618.847656], [227.1427, 126150.546875], [227.178238, 65914.640625], [229.157898, 28109.591797], [235.147797, 32413.697266], [237.16362, 47501.476562], [239.179016, 40730.90625], [241.158493, 33140.195312], [241.19458, 36422.671875], [243.173874, 29283.955078], [247.985016, 11284.756836], [249.1633, 20545.404297], [251.178955, 18378.421875], [253.156433, 11387.842773], [255.174103, 21225.988281], [263.180237, 30069.943359], [277.194031, 22531.152344], [291.525238, 11592.955078], [293.225586, 23080.607422], [295.205627, 29429.519531], [309.256805, 14834.113281], [317.225983, 30384.003906], [319.241028, 148670.546875], [335.235107, 28889.953125], [337.252228, 214142.109375], [351.232483, 15317.448242], [351.317566, 10400.610352], [352.26297, 11166.020508], [369.244324, 11109.731445], [369.28952, 21460.726562], [387.299957, 45581.289062], [405.31189, 59600.074219], [412.283783, 224010.5], [427.295288, 117339.5625], [444.321442, 951189.5], [462.33197, 465208.125], [462.397827, 22416.197266], [480.342377, 983405.125], [481.334015, 13184.295898]], "ms2_explained_intensity": 0.8205}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "573.400000", "EXACTMASS": "572.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N(C)CCc3c[nH]cn3)[C@]12C", "INCHI": "InChI=1S/C32H52N4O5/c1-19(5-8-28(39)34-17-29(40)41)23-6-7-24-30-25(31(2)11-9-22(37)13-20(31)14-26(30)38)15-27(32(23,24)3)36(4)12-10-21-16-33-18-35-21/h16,18-20,22-27,30,37-38H,5-15,17H2,1-4H3,(H,33,35)(H,34,39)(H,40,41)/t19-,20+,22-,23-,24+,25+,26-,27?,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357919", "EXTRACTSCAN": "831", "SCANS": "491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "491", "FORMULA": "C32H52N4O5", "INCHIAUX": "NCDDIELATANTPO-YFKQLIOPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-05i0-2900070000-fa46ef22479f21e54894"}, "peaks": [[63.707829, 4398.421875], [63.710892, 7082.066406], [74.631462, 2644.685303], [76.039864, 6045.228027], [77.846336, 2698.000977], [87.352829, 2502.42749], [92.548027, 4780.106445], [92.554123, 9015.634766], [95.318733, 2567.361328], [97.076317, 9080.479492], [97.442848, 3531.011475], [105.070038, 5049.579102], [109.069237, 6182.78418], [109.076218, 70917.648438], [126.102531, 91683.515625], [126.109612, 2320.202881], [143.086609, 4505.355469], [145.10112, 3393.61792], [147.116882, 2933.8479], [305.81604, 3080.124268], [489.270782, 3270.760254], [537.3797, 4906.336426], [555.396973, 14061.505859], [573.400208, 139733.09375]], "ms2_explained_intensity": 0.4965}, {"metadata": {"COMPOUND_NAME": "methylhistidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "617.390000", "EXACTMASS": "616.384", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N[C@@H](Cc3cncn3C)C(=O)O)[C@]12C", "INCHI": "InChI=1S/C33H52N4O7/c1-18(5-8-28(40)35-16-29(41)42)22-6-7-23-30-24(32(2)10-9-21(38)11-19(32)12-26(30)39)14-27(33(22,23)3)36-25(31(43)44)13-20-15-34-17-37(20)4/h15,17-19,21-27,30,36,38-39H,5-14,16H2,1-4H3,(H,35,40)(H,41,42)(H,43,44)/t18-,19+,21-,22-,23+,24+,25+,26-,27?,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357920", "EXTRACTSCAN": "832", "SCANS": "492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "492", "FORMULA": "C33H52N4O7", "INCHIAUX": "JVSOKJIJBVWAGT-YUIYMOAXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00di-1900000000-bb606b43b03ef5603cbe"}, "peaks": [[59.506561, 2384.305664], [76.039871, 4370.535156], [92.548561, 8575.448242], [92.554657, 5486.621094], [96.068481, 10119.561523], [96.880569, 2843.102539], [97.076172, 13788.952148], [105.069717, 4503.887207], [109.076317, 19799.125], [124.086578, 3062.76001], [126.102493, 14827.610352], [131.085129, 3722.425293], [154.87532, 2714.190186], [158.081223, 3668.691895], [170.092056, 173792.296875], [170.103561, 2941.932129], [179.462173, 3195.526123], [239.669693, 3268.252441], [319.239502, 3930.208984], [337.251434, 3860.616455], [412.281586, 11805.635742], [489.246735, 3927.399902], [560.856445, 3534.630371], [617.389893, 22213.386719]], "ms2_explained_intensity": 0.8369}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "539.352000", "EXACTMASS": "538.344", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C", "INCHI": "InChI=1S/C29H50N2O5S/c1-17(5-8-25(34)31-16-26(35)36)20-6-7-21-27-22(15-24(29(20,21)3)30-11-12-37-4)28(2)10-9-19(32)13-18(28)14-23(27)33/h17-24,27,30,32-33H,5-16H2,1-4H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24?,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357921", "EXTRACTSCAN": "833", "SCANS": "493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "493", "FORMULA": "C29H50N2O5S", "INCHIAUX": "WZWTWVLHUAPAMW-UUSHTSNRSA-N", "SELFIES": "[C][S][C][C][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C]", "SPLASH": "splash10-000i-6310090000-b96a911cd382cf1aeba7"}, "peaks": [[50.599339, 2094.243652], [59.014301, 2305.910645], [74.096939, 4829.119629], [75.026939, 17713.878906], [78.796432, 2517.965332], [89.107689, 5975.226074], [90.110809, 3383.124756], [92.551826, 13194.220703], [119.085068, 3208.499756], [142.820435, 2863.692139], [145.101028, 3718.795654], [157.101166, 3906.253906], [158.079453, 3409.380127], [171.117004, 2868.375244], [185.132233, 2979.475098], [187.110809, 2616.578125], [213.163666, 4324.624512], [222.017014, 2954.576172], [255.783386, 3472.512939], [387.032074, 3533.385498], [412.283783, 4252.181641], [448.856293, 3317.437988], [509.340363, 4901.104492], [521.339661, 4209.366699], [539.336914, 33933.785156], [539.410461, 30933.441406]], "ms2_explained_intensity": 0.3528}, {"metadata": {"COMPOUND_NAME": "proanolamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.374000", "EXACTMASS": "522.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCO)[C@]12C", "INCHI": "InChI=1S/C29H50N2O6/c1-17(5-8-25(35)31-16-26(36)37)20-6-7-21-27-22(15-24(29(20,21)3)30-11-4-12-32)28(2)10-9-19(33)13-18(28)14-23(27)34/h17-24,27,30,32-34H,4-16H2,1-3H3,(H,31,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23-,24?,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357922", "EXTRACTSCAN": "834", "SCANS": "494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "494", "FORMULA": "C29H50N2O6", "INCHIAUX": "JHTRXWDIJPOEFF-UUSHTSNRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][=Branch1][N][C][C][C][O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00dl-2821900000-7838a5fe2e9d0c5f791f"}, "peaks": [[55.242432, 2327.229248], [55.55011, 2299.14624], [67.05481, 3970.321777], [67.942543, 2305.67334], [76.039978, 5637.397949], [76.076302, 4385.663574], [79.054619, 3377.328613], [81.070213, 10432.826172], [82.073547, 3062.888916], [84.712936, 3160.546143], [86.09729, 2590.281982], [87.735474, 3021.916504], [92.550339, 17168.865234], [93.070068, 9478.225586], [93.075546, 2838.710205], [94.073097, 4630.013672], [95.085709, 10408.432617], [104.070953, 3593.40625], [105.070099, 8442.859375], [106.07312, 3629.892334], [107.085663, 12759.050781], [109.10154, 6668.650879], [110.104767, 3372.173096], [112.074944, 2951.04248], [112.894447, 3134.679688], [114.05484, 3466.371826], [119.085091, 11980.800781], [120.088409, 5491.231445], [121.10096, 6256.145508], [131.085556, 6869.339355], [132.10144, 6560.944824], [133.101456, 14785.007812], [134.104141, 6892.54541], [135.116486, 11414.322266], [140.050903, 2950.106445], [143.085587, 4803.037109], [145.101578, 6671.810059], [147.11644, 10009.674805], [148.119812, 6051.553711], [149.131683, 5230.498535], [150.1353, 3357.747314], [151.137329, 2762.679443], [157.100906, 7340.786621], [158.081207, 4755.362305], [158.103867, 2785.688965], [159.115967, 9630.789062], [160.120361, 6341.88623], [161.131851, 9859.950195], [162.135605, 7053.04834], [162.612961, 3491.544189], [168.082733, 17043.306641], [169.086121, 5180.98584], [171.116638, 4036.994873], [172.120483, 2959.358398], [173.132523, 4036.685547], [175.147751, 3073.106201], [178.526581, 2771.319336], [178.639786, 2553.766357], [182.097809, 3074.745361], [185.13266, 4025.407959], [186.135056, 4148.719727], [187.148163, 3588.246826], [199.147614, 7658.766113], [200.150818, 3599.34375], [201.163742, 5925.39502], [202.166748, 4111.765625], [209.132568, 7581.54834], [210.136078, 4206.293457], [211.147476, 3879.836914], [213.163315, 6448.317871], [214.166885, 5810.346191], [216.182175, 4013.738281], [227.142838, 4009.601318], [228.181381, 4011.165283], [237.163239, 3679.566162], [239.176117, 3837.622559], [240.181961, 3322.864746], [299.25412, 3354.36792], [308.360718, 3740.914062], [320.246246, 7595.453613], [322.254333, 4671.772949], [335.235352, 8905.376953], [337.25177, 5887.290527], [338.255371, 12642.189453], [340.262512, 7322.294922], [410.265808, 3981.257324], [412.283081, 6799.166504], [413.287445, 31620.714844], [414.292725, 4193.928711], [415.292603, 13678.617188], [422.284149, 4878.111816], [423.23114, 5357.506348], [423.288513, 97285.5625], [425.304016, 40465.527344], [431.297302, 12371.631836], [441.300323, 25250.785156], [443.307922, 14702.797852], [452.313324, 4676.960938], [461.322632, 10448.12207], [497.743408, 3281.094727], [523.357727, 4680.755371]], "ms2_explained_intensity": 0.8428}, {"metadata": {"COMPOUND_NAME": "Putrescine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.406000", "EXACTMASS": "535.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCCN)[C@]12C", "INCHI": "InChI=1S/C30H53N3O5/c1-18(6-9-26(36)33-17-27(37)38)21-7-8-22-28-23(16-25(30(21,22)3)32-13-5-4-12-31)29(2)11-10-20(34)14-19(29)15-24(28)35/h18-25,28,32,34-35H,4-17,31H2,1-3H3,(H,33,36)(H,37,38)/t18-,19+,20-,21-,22+,23+,24-,25?,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357923", "EXTRACTSCAN": "835", "SCANS": "495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "495", "FORMULA": "C30H53N3O5", "INCHIAUX": "YAYPIWVPTQNXRS-NFUYAAKCSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][#Branch1][N][C][C][C][C][N][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-6932230000-10ed42c94d5ae8f9da2b"}, "peaks": [[50.876911, 9643.702148], [55.054901, 29138.658203], [57.070679, 21266.091797], [59.600441, 57155.21875], [64.292526, 8538.995117], [67.054733, 9913.485352], [69.070587, 14427.408203], [72.081223, 45455.355469], [76.036011, 13892.5625], [76.039963, 188703.15625], [77.574097, 11041.796875], [79.054703, 29814.498047], [81.070312, 46763.414062], [85.0653, 23390.771484], [85.470497, 8843.033203], [86.827606, 10366.433594], [89.107826, 1333410.125], [89.112503, 16005.008789], [91.054512, 50210.621094], [92.550659, 66089.898438], [93.070107, 59465.9375], [95.085838, 80369.023438], [105.070084, 89345.195312], [107.085747, 95336.65625], [109.101692, 70610.1875], [112.075996, 31042.722656], [117.070213, 32975.125], [119.085648, 99233.5], [121.101067, 63836.382812], [123.080147, 24550.546875], [125.09581, 20145.537109], [126.091797, 10432.6875], [129.070145, 34102.46875], [129.341339, 11779.69043], [131.085449, 100575.640625], [133.101212, 79724.835938], [135.116867, 29203.759766], [137.09552, 15156.368164], [138.090759, 14513.393555], [138.418228, 10570.894531], [141.069611, 14187.963867], [143.08577, 90224.65625], [144.09314, 12011.082031], [145.100922, 138281.546875], [147.116638, 92553.609375], [149.095886, 11993.918945], [149.131866, 13870.455078], [151.111618, 15729.74707], [155.085815, 23939.962891], [157.101059, 136265.921875], [158.080963, 266726.46875], [159.116592, 153549.1875], [161.132248, 64178.34375], [163.111267, 33152.585938], [169.101364, 58278.0], [171.116501, 98745.28125], [171.769775, 10440.200195], [172.09639, 14829.1875], [173.131653, 67858.40625], [175.111282, 23031.023438], [175.148666, 28179.738281], [177.127502, 10817.838867], [181.101105, 24589.070312], [183.116531, 64139.578125], [184.098267, 16337.428711], [185.132324, 104930.726562], [187.111313, 63395.183594], [187.147888, 66384.976562], [189.127075, 20056.599609], [195.116653, 26353.294922], [196.123962, 10268.62207], [197.132187, 56096.53125], [198.112427, 15253.845703], [199.147842, 235891.9375], [201.163818, 35236.472656], [203.143433, 15810.645508], [207.117264, 10870.827148], [209.131775, 64210.234375], [211.147766, 62141.109375], [212.128815, 14771.456055], [213.128601, 15890.688477], [213.163483, 160534.890625], [215.144318, 18456.189453], [215.178467, 33081.234375], [223.147995, 42828.515625], [225.162872, 67949.953125], [227.14386, 51698.675781], [227.178665, 95627.539062], [229.157791, 43053.46875], [231.174637, 13278.884766], [237.163834, 36085.992188], [239.179382, 50261.683594], [241.157776, 23163.294922], [241.194748, 82387.304688], [243.173599, 51926.972656], [253.194153, 22632.542969], [255.17424, 28482.423828], [263.178436, 23804.777344], [265.194824, 14328.972656], [277.196869, 11621.661133], [293.225433, 28124.169922], [295.207428, 19573.019531], [295.241699, 36212.578125], [304.189941, 17995.732422], [309.221893, 18436.943359], [309.259125, 31195.800781], [318.205048, 17241.830078], [319.241394, 173652.484375], [337.25174, 389072.625], [355.262146, 20074.964844], [385.694519, 11112.737305], [412.284119, 728504.9375], [430.293579, 56232.660156], [527.988586, 11267.458008], [536.405029, 1082935.875], [537.414246, 13598.510742], [552.138, 13663.668945]], "ms2_explained_intensity": 0.6861}, {"metadata": {"COMPOUND_NAME": "GABA_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.368000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCC(=O)O)[C@]12C", "INCHI": "InChI=1S/C30H50N2O7/c1-17(6-9-25(35)32-16-27(38)39)20-7-8-21-28-22(15-24(30(20,21)3)31-12-4-5-26(36)37)29(2)11-10-19(33)13-18(29)14-23(28)34/h17-24,28,31,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t17-,18+,19-,20-,21+,22+,23-,24?,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357924", "EXTRACTSCAN": "836", "SCANS": "496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "496", "FORMULA": "C30H50N2O7", "INCHIAUX": "QPHIMGLJTIFPEC-UIGWRXCTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-1910030000-66d2f51fb4cf7890eb07"}, "peaks": [[52.050991, 3328.360107], [56.050369, 27449.078125], [57.260502, 6273.840332], [59.259041, 3501.101074], [59.26157, 6357.153809], [61.263031, 25323.720703], [67.054703, 13610.837891], [69.070129, 5245.269043], [72.044998, 6696.027344], [74.060654, 64155.003906], [76.039963, 41692.347656], [76.051079, 6314.066406], [79.054619, 16743.65625], [81.070427, 36530.09375], [83.086273, 6232.167969], [85.065208, 5696.456543], [91.054466, 15440.375977], [92.551193, 25130.988281], [93.070084, 39133.925781], [95.085876, 52373.480469], [102.055222, 152966.703125], [102.060883, 2227.608643], [102.062233, 4408.839355], [104.071243, 3994.80957], [105.070107, 71805.0625], [107.08577, 53273.597656], [109.064949, 4096.546875], [109.101372, 42078.453125], [112.076157, 5665.010742], [118.049896, 21157.802734], [119.085548, 57022.988281], [120.065529, 206920.921875], [121.065224, 5301.398926], [121.101044, 58292.808594], [123.080612, 5382.304199], [123.116867, 10402.765625], [125.095993, 4583.32666], [131.085281, 29917.126953], [133.100998, 85418.664062], [135.080322, 4316.250977], [135.116623, 72436.1875], [137.095901, 8394.831055], [142.086304, 5322.129395], [143.08551, 12494.774414], [144.080414, 15324.436523], [145.100906, 45815.863281], [147.079803, 3933.169922], [147.116394, 76431.085938], [149.09552, 6520.688965], [149.132263, 43228.28125], [154.116486, 3617.050537], [155.084869, 4890.643555], [156.064896, 10355.976562], [157.100723, 22251.21875], [158.080811, 54043.890625], [159.116669, 48106.105469], [160.038345, 4678.50293], [160.071442, 50266.253906], [161.095139, 5352.922852], [161.13205, 55057.628906], [163.111481, 32947.613281], [163.147827, 25455.171875], [164.117599, 10780.074219], [168.013763, 3821.223389], [169.100891, 10845.05957], [171.116669, 25586.640625], [171.603989, 3947.639404], [172.125244, 4056.946533], [173.132401, 31245.509766], [174.054459, 12699.224609], [174.091049, 12885.530273], [175.111572, 23985.453125], [175.147903, 48630.480469], [177.098053, 14241.380859], [177.126923, 70189.945312], [177.163437, 5667.581055], [183.116058, 16206.591797], [184.097885, 4348.538086], [185.13176, 18833.544922], [187.148209, 29029.525391], [189.112183, 4541.080566], [189.12709, 23236.222656], [189.163284, 32646.648438], [191.143051, 12515.288086], [195.116531, 9915.155273], [197.131927, 13358.429688], [199.148026, 21878.96875], [201.163239, 39917.765625], [203.142899, 7654.340332], [203.177368, 7632.804688], [209.131882, 12000.317383], [211.147827, 18680.294922], [212.128128, 7649.498047], [213.16304, 17890.240234], [215.14357, 4562.355957], [215.178345, 21670.349609], [217.159012, 10381.501953], [223.147217, 3868.976074], [225.163712, 14346.150391], [226.144119, 5084.774902], [227.143524, 6757.008301], [227.178436, 23158.832031], [229.15889, 10844.435547], [229.193405, 5473.787109], [231.174667, 8840.966797], [237.162521, 4099.632324], [238.142822, 17114.5625], [239.179794, 16965.751953], [241.194687, 16834.417969], [243.17363, 6646.541016], [243.210281, 4590.924805], [251.180511, 5115.364746], [252.157074, 17073.677734], [253.195389, 9118.522461], [255.175125, 6071.22998], [255.212341, 5539.706055], [257.188843, 7685.518066], [264.159607, 9497.856445], [265.195068, 5381.939453], [283.204926, 5789.154785], [304.191254, 5521.924316], [306.086456, 8338.859375], [314.524872, 5075.489746], [321.256805, 20831.523438], [323.274445, 6509.557617], [331.489929, 3642.201904], [332.221588, 4744.76123], [339.266602, 30967.439453], [347.273773, 20816.96875], [365.246735, 3756.245361], [365.283813, 31970.486328], [412.164581, 37168.390625], [414.29837, 28322.857422], [430.140808, 18748.464844], [438.006592, 3938.311035], [440.316803, 47911.457031], [458.325134, 4916.414062], [515.346985, 105790.226562], [533.357178, 175053.421875], [551.368958, 534909.375]], "ms2_explained_intensity": 0.8217}, {"metadata": {"COMPOUND_NAME": "GABA_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.368000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCC(=O)O)[C@]12C", "INCHI": "InChI=1S/C30H50N2O7/c1-17(6-9-25(35)32-16-27(38)39)20-7-8-21-28-22(15-24(30(20,21)3)31-12-4-5-26(36)37)29(2)11-10-19(33)13-18(29)14-23(28)34/h17-24,28,31,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t17-,18+,19-,20-,21+,22+,23-,24?,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357925", "EXTRACTSCAN": "837", "SCANS": "497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "497", "FORMULA": "C30H50N2O7", "INCHIAUX": "QPHIMGLJTIFPEC-UIGWRXCTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0j4u-0945000000-b55fac0331bb9b1c69ac"}, "peaks": [[61.264481, 6409.161621], [63.438721, 3653.810547], [67.054764, 7307.705078], [68.049927, 9329.061523], [76.039803, 5264.298828], [77.614319, 3692.744385], [78.053558, 3510.558105], [78.565971, 3768.247314], [79.054611, 8109.413086], [81.070602, 22930.71875], [83.085793, 8602.104492], [84.044731, 5364.626953], [85.065392, 5309.562012], [87.05555, 11753.755859], [91.031532, 3908.662598], [91.05455, 16273.926758], [92.547913, 9413.795898], [92.554138, 13821.676758], [93.070442, 31827.111328], [95.049309, 3794.932861], [95.085991, 32150.527344], [96.030769, 4237.06543], [104.070862, 203742.953125], [104.077797, 10046.770508], [105.063843, 6959.807617], [105.070107, 76710.382812], [107.085701, 42216.683594], [109.101173, 17215.185547], [111.080643, 7343.342773], [112.039352, 22107.591797], [112.075798, 31090.863281], [114.055122, 98405.234375], [115.050163, 24099.011719], [117.069939, 16716.279297], [119.085617, 37323.804688], [121.10125, 29061.667969], [123.080406, 16788.060547], [123.116783, 6216.211426], [125.096046, 14182.701172], [129.069626, 8289.1875], [130.06517, 6544.834961], [131.085388, 35751.679688], [132.080582, 15102.269531], [133.101318, 32187.910156], [135.11673, 22927.558594], [140.070267, 5733.750488], [142.077225, 6099.767578], [143.074158, 7042.835938], [143.085114, 40301.445312], [144.080322, 15603.481445], [145.101044, 52018.320312], [147.116898, 34823.660156], [148.342606, 4450.318359], [149.096619, 4686.315918], [149.132187, 9938.882812], [151.111115, 6685.241211], [152.106674, 7083.333496], [155.084885, 19674.992188], [156.093109, 7560.953613], [157.100922, 50273.417969], [159.067596, 12130.347656], [159.116684, 55133.636719], [160.075424, 253687.875], [160.086624, 4837.01123], [161.091766, 148022.421875], [161.102509, 3452.894043], [161.132248, 25405.314453], [163.111801, 5321.323242], [166.121887, 4818.623047], [167.084534, 6730.353027], [169.100922, 32046.484375], [171.091232, 4642.477051], [171.116425, 40819.433594], [173.070328, 12239.458008], [173.132126, 27192.40625], [174.091446, 28952.185547], [175.111389, 11039.711914], [175.1474, 15139.005859], [177.126724, 5822.775879], [181.100555, 18239.158203], [182.108887, 4556.233887], [183.116592, 36922.738281], [185.117188, 7705.129395], [185.132202, 57939.054688], [187.14801, 19176.203125], [189.12735, 7356.588867], [193.10173, 7315.504883], [194.108185, 6029.507812], [195.116104, 15259.389648], [197.132477, 25799.900391], [198.140717, 5182.754883], [199.148102, 54693.519531], [201.162735, 24951.552734], [207.115646, 6629.178223], [209.132172, 89740.335938], [211.147812, 71353.054688], [213.163437, 68625.773438], [215.180115, 5829.814941], [223.147354, 31755.816406], [225.163315, 44552.46875], [227.142639, 51780.785156], [227.177902, 23701.746094], [229.158112, 27547.310547], [231.175674, 5320.138184], [235.147385, 7907.815918], [237.162582, 34041.335938], [239.179108, 23942.023438], [241.157867, 11755.735352], [241.194809, 9763.879883], [243.13298, 17421.414062], [243.174164, 15485.05957], [249.163712, 17796.576172], [251.178268, 18346.546875], [253.156052, 4704.131348], [253.194489, 11018.555664], [254.10379, 7750.151855], [255.110687, 9517.014648], [255.173584, 23303.765625], [255.211166, 5311.283691], [257.103424, 5746.988281], [263.179169, 20296.828125], [265.19458, 15721.763672], [269.189453, 5786.175293], [277.19397, 14900.320312], [281.188629, 8487.553711], [281.225555, 8168.143555], [283.206055, 4227.01416], [283.24054, 16033.029297], [291.210358, 6249.874023], [293.225494, 108417.648438], [295.204651, 45792.523438], [295.241119, 78949.515625], [301.252472, 5914.803711], [309.257507, 17502.140625], [311.236816, 25158.876953], [313.251984, 5686.458984], [317.225586, 9341.458984], [319.241241, 194160.375], [321.25824, 4897.875977], [335.236084, 20706.707031], [337.251801, 340181.03125], [346.16452, 8319.214844], [348.266052, 5674.496582], [350.283875, 9258.162109], [355.262848, 23056.423828], [360.179901, 25079.980469], [366.235596, 8579.494141], [366.278534, 103279.40625], [384.290161, 6806.834961], [386.304291, 51925.179688], [394.273346, 381819.84375], [404.315552, 35377.625], [412.283752, 123325.1875], [430.294922, 6468.979492], [479.326599, 7074.677246], [497.338928, 29289.6875], [519.248535, 7844.757324], [551.273254, 25065.591797], [551.380859, 107798.289062]], "ms2_explained_intensity": 0.9555}, {"metadata": {"COMPOUND_NAME": "GABA_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.370000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCC(=O)O)[C@]12C", "INCHI": "InChI=1S/C30H50N2O7/c1-17(6-9-25(35)32-16-27(38)39)20-7-8-21-28-22(15-24(30(20,21)3)31-12-4-5-26(36)37)29(2)11-10-19(33)13-18(29)14-23(28)34/h17-24,28,31,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t17-,18+,19-,20-,21+,22+,23-,24?,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357926", "EXTRACTSCAN": "838", "SCANS": "498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "498", "FORMULA": "C30H50N2O7", "INCHIAUX": "QPHIMGLJTIFPEC-UIGWRXCTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-1911030000-246e583eb0a495befdb7"}, "peaks": [[50.517849, 2414.179443], [54.8069, 3002.205078], [56.050152, 5681.751953], [61.2603, 3038.228271], [61.263119, 9702.920898], [66.390808, 2729.265137], [67.05497, 6272.980957], [68.672867, 3210.446289], [72.045021, 4801.740723], [74.060501, 13487.209961], [76.039864, 24036.826172], [76.05085, 4560.518555], [79.054703, 8074.769531], [81.07032, 14274.489258], [83.085876, 4134.356445], [85.06517, 3355.887939], [91.054466, 9549.974609], [92.551964, 13530.030273], [93.07019, 17999.701172], [95.085922, 21109.392578], [98.806847, 3760.677002], [102.055252, 46441.890625], [104.070358, 4328.322754], [105.070091, 48087.910156], [107.085693, 22928.632812], [109.064911, 3242.406738], [109.101173, 21678.246094], [115.147034, 3212.941895], [117.070007, 4181.773438], [118.050056, 7481.41748], [119.085571, 24513.146484], [119.683678, 2895.173584], [120.065437, 38103.128906], [121.064529, 3515.354004], [121.101242, 27000.957031], [123.116737, 6965.579102], [128.070068, 3599.213379], [130.06517, 3921.329834], [131.085434, 16941.183594], [133.100967, 44112.9375], [135.116394, 27998.443359], [142.086166, 2991.612061], [143.073578, 3673.03833], [143.085632, 8487.367188], [144.080719, 19862.183594], [145.10112, 21124.90625], [147.116562, 35717.457031], [149.132385, 12933.225586], [153.338577, 3288.990479], [155.084885, 4380.833008], [156.064987, 6275.520508], [157.100922, 13584.806641], [158.081085, 28305.986328], [159.116455, 28702.111328], [160.072205, 23878.431641], [161.131989, 19957.962891], [162.090744, 3748.496582], [163.111588, 15365.274414], [163.1474, 5873.046875], [169.100861, 7498.423828], [171.116577, 11490.259766], [173.071106, 8373.558594], [173.131943, 19282.431641], [174.091034, 19038.283203], [175.111359, 9091.541016], [175.147858, 13672.447266], [177.097946, 7981.290039], [177.126999, 23057.382812], [183.116608, 6289.726074], [185.13208, 16966.046875], [187.085754, 5544.685547], [187.147751, 17800.675781], [189.127365, 8361.411133], [189.163544, 23565.884766], [191.142853, 5718.904785], [193.102249, 4410.740723], [195.116882, 5811.955078], [195.273529, 3905.377441], [197.13295, 4221.737793], [199.148438, 10891.990234], [201.16275, 18292.398438], [203.143295, 4615.609375], [203.179489, 5653.189941], [209.132339, 11082.893555], [211.148041, 10677.610352], [213.163818, 6004.901367], [215.179138, 9550.666992], [217.108841, 8622.442383], [217.157089, 4002.562012], [223.147842, 3345.976807], [225.163315, 5759.754395], [226.096161, 5077.725098], [227.179245, 12454.870117], [229.158218, 4437.392578], [238.143463, 5556.68457], [239.179474, 5480.021484], [240.113937, 11234.679688], [241.194901, 7792.05957], [243.174591, 3458.171387], [253.194321, 5445.467285], [255.209976, 4051.091797], [257.190186, 4706.182129], [264.159302, 4359.458496], [265.107544, 3459.05835], [270.11087, 5114.43457], [287.675812, 3047.675293], [304.192566, 3637.451416], [321.257721, 7202.069824], [331.153473, 5479.833008], [334.164825, 4545.538086], [339.2677, 6453.458008], [347.272156, 10349.617188], [348.181458, 5367.680664], [360.18277, 6350.293945], [361.16394, 14807.431641], [365.283142, 20838.291016], [372.180084, 5124.293457], [385.182617, 4130.322266], [386.197815, 7605.888184], [440.315247, 28463.101562], [458.326019, 3948.141602], [515.347107, 66491.289062], [533.35907, 39939.164062], [551.297424, 13725.967773], [551.369568, 203770.21875]], "ms2_explained_intensity": 0.8245}, {"metadata": {"COMPOUND_NAME": "Histamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "559.384000", "EXACTMASS": "558.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3c[nH]cn3)[C@]12C", "INCHI": "InChI=1S/C31H50N4O5/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(30(2)10-8-21(36)12-19(30)13-25(29)37)14-26(31(22,23)3)33-11-9-20-15-32-17-35-20/h15,17-19,21-26,29,33,36-37H,4-14,16H2,1-3H3,(H,32,35)(H,34,38)(H,39,40)/t18-,19+,21-,22-,23+,24+,25-,26?,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357927", "EXTRACTSCAN": "839", "SCANS": "499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "499", "FORMULA": "C31H50N4O5", "INCHIAUX": "NOAIROZEDQEHHV-PBEJHTSMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-4800090000-0e5c0ad508502c95df97"}, "peaks": [[56.254921, 2519.145752], [62.153709, 11722.78125], [64.060608, 2529.426514], [74.168831, 2453.718994], [76.039703, 4608.463867], [83.060928, 9282.200195], [84.081047, 2831.668457], [91.054703, 7868.129883], [92.548767, 7961.119629], [92.554939, 7516.544434], [93.069908, 3109.578613], [95.060783, 66381.398438], [95.085854, 4181.263672], [105.070107, 17432.294922], [112.087067, 112495.664062], [114.102997, 3232.408691], [119.085342, 3409.48877], [121.100517, 3057.890137], [131.085251, 2892.735596], [133.101379, 3997.905273], [134.028122, 3067.804688], [141.310532, 2708.467285], [143.084625, 5589.97168], [144.080719, 9808.793945], [145.101486, 4242.814941], [148.952957, 2630.050537], [157.100861, 6314.720703], [159.068237, 4167.597656], [159.116241, 5393.097656], [160.075714, 8191.352051], [169.099945, 4269.20752], [171.117096, 4026.029541], [173.132248, 2734.05127], [174.091171, 11982.263672], [175.110886, 2883.65625], [183.116409, 4241.674316], [188.106003, 4284.336914], [195.119995, 2892.944092], [199.147293, 3466.9375], [209.133179, 6747.091309], [212.142868, 5123.963379], [213.163071, 3437.923096], [227.143173, 4405.964355], [253.980759, 3637.653564], [274.050812, 3141.893066], [366.214355, 3310.681152], [484.35614, 4082.150391], [519.576233, 3160.425781], [523.364441, 11248.134766], [541.374268, 27789.216797], [559.38446, 226267.953125]], "ms2_explained_intensity": 0.5961}, {"metadata": {"COMPOUND_NAME": "Histamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "559.388000", "EXACTMASS": "558.378", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3c[nH]cn3)[C@]12C", "INCHI": "InChI=1S/C31H50N4O5/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(30(2)10-8-21(36)12-19(30)13-25(29)37)14-26(31(22,23)3)33-11-9-20-15-32-17-35-20/h15,17-19,21-26,29,33,36-37H,4-14,16H2,1-3H3,(H,32,35)(H,34,38)(H,39,40)/t18-,19+,21-,22-,23+,24+,25-,26?,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357928", "EXTRACTSCAN": "840", "SCANS": "500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "500", "FORMULA": "C31H50N4O5", "INCHIAUX": "NOAIROZEDQEHHV-PBEJHTSMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0bt9-5900070000-501c6ace491f4edcff94"}, "peaks": [[50.218651, 2585.259277], [52.559589, 2244.441406], [52.899559, 2374.611816], [60.152271, 2484.778809], [61.49477, 3217.830566], [62.15374, 15241.236328], [62.849751, 2360.417969], [70.065102, 2510.324951], [76.039726, 10837.755859], [79.054947, 3198.944336], [81.07003, 5441.992676], [83.060722, 8854.306641], [84.081047, 4274.265137], [91.054543, 7729.671875], [92.54969, 12544.636719], [95.054733, 6352.258301], [95.060707, 115266.601562], [95.085739, 5760.002441], [105.069977, 25052.296875], [107.085739, 5008.386719], [109.100754, 3449.998047], [112.087097, 172303.671875], [114.103271, 4390.507812], [117.457848, 2902.923584], [119.085312, 8004.757324], [121.064346, 3967.641113], [121.100952, 3324.532959], [131.086105, 3660.874756], [133.101501, 5619.311523], [135.116272, 3390.248047], [143.085373, 3738.343262], [144.080307, 8698.962891], [145.101425, 6122.037598], [147.116547, 7596.591309], [155.085678, 4260.750977], [157.101181, 5280.977539], [158.0811, 4842.442871], [159.116623, 9135.168945], [160.075363, 10547.720703], [161.132645, 5422.17334], [169.101181, 5311.27002], [173.131378, 4449.989746], [174.090973, 18292.203125], [181.101974, 3200.324463], [183.117096, 8546.646484], [185.132004, 6744.000488], [197.343491, 3201.977051], [199.147629, 8921.889648], [209.133118, 6288.583984], [211.931793, 3246.894043], [213.163177, 4916.146484], [225.164841, 3095.19458], [237.164413, 3686.667236], [295.180359, 3624.592773], [337.253235, 5610.339844], [358.7742, 3291.280273], [410.153442, 3276.821045], [412.284271, 3801.845703], [468.044556, 3748.335693], [503.463074, 3415.947998], [533.343567, 3613.265381], [541.374756, 17576.060547], [559.384399, 298074.15625]], "ms2_explained_intensity": 0.6119}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.363000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N3CC(O)CC3C(=O)O)[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-16(4-7-26(37)32-14-27(38)39)20-5-6-21-28-22(30(2)9-8-18(34)10-17(30)11-24(28)36)13-25(31(20,21)3)33-15-19(35)12-23(33)29(40)41/h16-25,28,34-36H,4-15H2,1-3H3,(H,32,37)(H,38,39)(H,40,41)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357929", "EXTRACTSCAN": "841", "SCANS": "501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "501", "FORMULA": "C31H50N2O8", "INCHIAUX": "DXJQYUXFZYLCMS-APNXKMSMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1942200000-50e82fb196fb1d5bed92"}, "peaks": [[54.972519, 4262.967285], [67.05468, 9901.227539], [69.070549, 6716.066406], [76.036034, 7349.925781], [76.039886, 92372.0], [79.05468, 12195.259766], [81.070442, 38961.644531], [83.085861, 10098.77832], [85.065079, 14253.827148], [85.711739, 4243.774414], [91.054527, 12178.168945], [92.550667, 29236.074219], [93.070328, 30933.134766], [95.085907, 43335.929688], [102.018913, 8524.305664], [102.055344, 43490.523438], [105.070099, 43938.769531], [107.085716, 57589.1875], [109.101379, 34750.316406], [112.075859, 6669.375], [117.070007, 6973.884277], [119.085518, 47233.625], [121.101143, 45933.535156], [123.116638, 10018.59375], [125.095848, 6888.200684], [129.070175, 6775.785645], [130.049667, 19504.177734], [130.334351, 4664.091797], [131.08551, 25482.888672], [133.10112, 62069.222656], [135.116867, 48264.5625], [137.095459, 8468.689453], [143.085098, 13142.617188], [145.100906, 54139.570312], [147.116501, 61815.035156], [148.060318, 30821.851562], [149.096069, 6797.385254], [149.132339, 52117.09375], [151.110931, 9672.734375], [154.974152, 4771.905273], [155.085419, 9529.891602], [156.065201, 10978.398438], [157.100937, 25938.726562], [158.068787, 6297.147949], [158.080978, 85898.039062], [159.11676, 61581.714844], [161.094971, 9759.860352], [161.132233, 61246.078125], [161.474838, 5098.76123], [163.111847, 30384.904297], [163.147675, 22007.375], [165.126984, 4896.820312], [169.100952, 8960.841797], [171.11618, 19424.470703], [172.096603, 11066.685547], [173.13237, 30463.072266], [175.110947, 10495.037109], [175.147705, 73115.5625], [177.126755, 44120.117188], [183.116379, 10504.370117], [185.132019, 27676.824219], [187.110687, 5277.718262], [187.147751, 39985.15625], [189.126831, 17969.53125], [189.163483, 51277.699219], [191.142578, 12710.661133], [195.116226, 5595.8125], [197.13208, 12574.232422], [199.147766, 22948.945312], [201.163315, 124847.226562], [203.142212, 14427.820312], [203.178909, 19521.367188], [211.147675, 42162.523438], [212.127243, 13486.107422], [213.16301, 27134.777344], [215.17894, 86725.570312], [217.158249, 12946.966797], [217.194061, 7675.145996], [224.125702, 7531.140137], [225.163147, 17903.939453], [226.143631, 9733.31543], [227.178772, 20826.060547], [229.158173, 23121.558594], [229.19426, 16638.888672], [231.174072, 11064.280273], [238.143677, 34458.601562], [239.178619, 24795.939453], [240.159027, 9301.167969], [241.194107, 12872.183594], [243.173782, 9984.496094], [243.211227, 11012.630859], [250.142303, 9519.84082], [252.159134, 23830.712891], [253.193329, 6071.238281], [254.201218, 16063.90918], [257.189636, 14451.200195], [264.157959, 13148.557617], [265.195282, 10872.334961], [266.174805, 10996.828125], [278.1745, 11748.271484], [279.209686, 7067.301758], [283.203705, 5501.968262], [292.189514, 10547.006836], [295.243103, 6118.595703], [297.256927, 10138.119141], [304.189667, 11561.526367], [318.206573, 7548.533691], [321.221466, 10448.162109], [321.257233, 131353.015625], [332.220886, 19983.925781], [339.2258, 7713.342773], [339.267578, 194688.296875], [396.287079, 9533.345703], [414.299316, 444465.28125], [414.343506, 3852.258789], [537.658997, 5251.359863]], "ms2_explained_intensity": 0.9805}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.365000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N3CC(O)CC3C(=O)O)[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-16(4-7-26(37)32-14-27(38)39)20-5-6-21-28-22(30(2)9-8-18(34)10-17(30)11-24(28)36)13-25(31(20,21)3)33-15-19(35)12-23(33)29(40)41/h16-25,28,34-36H,4-15H2,1-3H3,(H,32,37)(H,38,39)(H,40,41)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357930", "EXTRACTSCAN": "842", "SCANS": "502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "502", "FORMULA": "C31H50N2O8", "INCHIAUX": "DXJQYUXFZYLCMS-APNXKMSMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0c09-2911100000-fc852a03c4b5e2ab9452"}, "peaks": [[54.27216, 2282.350342], [57.914181, 2531.218506], [61.69997, 2389.824463], [67.055519, 2486.679199], [76.039818, 12475.910156], [79.119926, 3049.075684], [81.070282, 4062.15332], [84.081169, 2698.689453], [85.065231, 5443.437012], [91.054871, 4001.718262], [92.552788, 15285.951172], [93.070137, 3647.218018], [93.203728, 2483.767578], [95.162903, 2648.725342], [102.054893, 5040.945801], [105.070129, 42964.796875], [107.085564, 10803.21875], [109.101334, 3539.12207], [119.086067, 4247.819336], [121.101128, 6115.095215], [122.096443, 32289.035156], [130.085861, 10797.363281], [131.085693, 4795.311035], [133.101074, 9983.347656], [135.116608, 11525.40918], [144.080368, 4392.813477], [145.101379, 4451.262207], [147.116547, 10314.519531], [149.13147, 9070.657227], [153.008774, 3527.590576], [157.101257, 3892.969971], [158.080902, 12383.382812], [159.116501, 5772.038574], [161.132065, 7105.981934], [174.090378, 7449.025879], [175.147766, 9029.890625], [177.126755, 4604.468262], [185.132355, 3096.119385], [187.146957, 4015.700439], [189.163498, 5903.21582], [201.127274, 3537.609619], [201.163742, 11977.923828], [211.147232, 4467.222656], [213.163406, 4949.439941], [215.179276, 9017.458984], [225.163712, 4325.218262], [227.177536, 3156.145508], [252.157959, 3433.487061], [321.255768, 15958.43457], [339.267944, 21402.980469], [414.299805, 30401.941406], [440.315887, 7183.558594]], "ms2_explained_intensity": 0.9215}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "601.345000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N3CC(O)CC3C(=O)O)[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-16(4-7-26(37)32-14-27(38)39)20-5-6-21-28-22(30(2)9-8-18(34)10-17(30)11-24(28)36)13-25(31(20,21)3)33-15-19(35)12-23(33)29(40)41/h16-25,28,34-36H,4-15H2,1-3H3,(H,32,37)(H,38,39)(H,40,41)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357931", "EXTRACTSCAN": "843", "SCANS": "503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "503", "FORMULA": "C31H50N2O8", "INCHIAUX": "DXJQYUXFZYLCMS-APNXKMSMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0udi-2300903000-dc13f11874a1546f71c2"}, "peaks": [[50.476631, 8376.669922], [63.291882, 2341.977051], [65.052696, 2660.84668], [66.815643, 2956.054199], [89.203697, 2552.823975], [92.552116, 21338.595703], [98.021492, 3645.830322], [105.069763, 6982.665527], [128.30336, 2937.238281], [144.080505, 3787.499756], [159.219131, 3561.319092], [170.042053, 62578.316406], [174.091049, 3507.725586], [211.488892, 3016.044922], [279.792755, 3117.093506], [313.34256, 3293.571045], [362.579926, 3234.226318], [454.291687, 183607.515625], [454.342224, 3157.526855], [454.356995, 5829.509277], [455.286591, 4130.510254], [524.771118, 3228.958984], [601.346191, 71544.703125], [624.334656, 3374.218506]], "ms2_explained_intensity": 0.6684}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "596.390000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N3CC(O)CC3C(=O)O)[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-16(4-7-26(37)32-14-27(38)39)20-5-6-21-28-22(30(2)9-8-18(34)10-17(30)11-24(28)36)13-25(31(20,21)3)33-15-19(35)12-23(33)29(40)41/h16-25,28,34-36H,4-15H2,1-3H3,(H,32,37)(H,38,39)(H,40,41)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357932", "EXTRACTSCAN": "844", "SCANS": "504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "504", "FORMULA": "C31H50N2O8", "INCHIAUX": "DXJQYUXFZYLCMS-APNXKMSMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-2922320000-135c43d0bde11f45be1c"}, "peaks": [[61.9263, 2639.567139], [76.039886, 4848.146973], [81.070213, 4484.387207], [82.27121, 3079.438477], [92.552612, 13900.40625], [93.070122, 3698.133301], [95.086143, 4417.628906], [102.054947, 5181.186523], [105.069847, 6421.131836], [107.085747, 6705.991699], [108.847778, 2895.176025], [109.1008, 3894.440674], [119.085648, 5761.154785], [121.10144, 5804.025391], [130.049469, 3089.167725], [133.009079, 2951.587158], [133.100998, 8386.713867], [135.11647, 6750.679199], [143.085922, 3222.020752], [144.080383, 3990.375977], [147.115829, 6097.039062], [148.060165, 3208.907959], [149.132462, 7954.683594], [158.080566, 7549.134766], [159.116226, 5105.831055], [161.132187, 8712.126953], [163.11145, 3836.487549], [173.13179, 5502.208496], [175.147903, 6076.849609], [185.131668, 4704.285156], [201.163223, 15012.388672], [215.17952, 10622.706055], [238.144302, 4299.70166], [297.257629, 3508.38623], [321.256653, 14382.875977], [339.267517, 18349.347656], [378.617371, 3207.404297], [414.299469, 46397.972656], [440.277039, 4308.640137], [500.802368, 3432.070557], [515.313538, 4341.150879], [543.336731, 5080.800293], [553.083862, 3832.005615], [561.352844, 8404.168945], [598.877258, 3580.515381]], "ms2_explained_intensity": 0.856}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.393000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3ccccc3)[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(33(2)15-13-24(37)17-23(33)18-28(32)38)19-29(34(25,26)3)35-16-14-22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24-,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357933", "EXTRACTSCAN": "845", "SCANS": "505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "505", "FORMULA": "C34H52N2O5", "INCHIAUX": "AJICVXQVCKSIEN-BEJXAGNESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0gi0-2900040000-d552f59278ff4411489b"}, "peaks": [[63.26577, 5982.179688], [70.071198, 2546.263428], [76.03978, 7795.810059], [77.107986, 2322.345703], [81.070396, 6429.349609], [86.060623, 4250.931641], [87.044449, 14527.621094], [91.054626, 5294.769531], [92.549927, 21203.285156], [93.070183, 6123.613281], [93.590431, 3284.678467], [95.085617, 7950.134277], [104.070824, 49012.109375], [105.069939, 12788.098633], [107.085876, 5276.829102], [112.590347, 2904.61792], [119.085518, 7695.984863], [121.06472, 91624.40625], [121.101128, 9534.232422], [123.078728, 2766.212402], [133.100815, 7961.191406], [134.699356, 2935.393799], [135.116531, 10526.683594], [138.090759, 21352.298828], [147.116516, 6639.178223], [149.131744, 6702.398926], [158.080551, 5714.237793], [159.11673, 6433.386719], [159.906723, 2872.438477], [161.132172, 7827.197266], [163.111252, 5220.361328], [163.147079, 4173.324219], [175.147018, 4307.355469], [177.127136, 9803.128906], [213.163879, 3477.897705], [215.179733, 3263.040039], [301.479614, 3375.109131], [412.283844, 7819.401855], [522.148132, 3610.089355], [551.382446, 15336.641602], [569.393738, 126321.257812]], "ms2_explained_intensity": 0.6633}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.394000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3ccccc3)[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(33(2)15-13-24(37)17-23(33)18-28(32)38)19-29(34(25,26)3)35-16-14-22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24-,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357934", "EXTRACTSCAN": "846", "SCANS": "506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "506", "FORMULA": "C34H52N2O5", "INCHIAUX": "AJICVXQVCKSIEN-BEJXAGNESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-01b9-1910040000-6c79191158ab71f0fcb2"}, "peaks": [[55.054878, 5323.282715], [62.805271, 2789.656982], [63.262379, 5267.310059], [63.265919, 42025.894531], [67.054787, 9537.584961], [69.070923, 3563.562256], [73.282204, 3179.147949], [75.532806, 2914.798096], [76.03994, 36572.066406], [79.05468, 9175.462891], [81.070457, 29513.623047], [83.085953, 9610.192383], [83.667343, 3777.015625], [85.065376, 4170.450195], [87.044312, 4480.084961], [91.054703, 18672.605469], [92.550858, 23887.851562], [93.070312, 37508.875], [95.04998, 3666.612305], [95.08596, 29871.314453], [99.94754, 3005.776855], [101.660912, 3103.099854], [103.054497, 8118.969238], [104.070877, 13548.870117], [105.070091, 92444.625], [106.507607, 3458.515137], [107.085732, 31354.712891], [109.101242, 19430.630859], [110.78933, 3067.823486], [117.070061, 4726.643066], [119.085381, 40473.609375], [121.064812, 459517.96875], [121.101143, 34237.707031], [122.096573, 30122.345703], [123.116524, 5332.711426], [129.070129, 5566.341797], [130.065659, 3764.288574], [131.085541, 16146.37793], [133.101105, 48401.820312], [135.116638, 38054.324219], [136.042938, 5813.77832], [136.110321, 3462.772461], [138.038239, 4674.07666], [138.091125, 81311.101562], [143.085342, 8598.661133], [144.080734, 9263.65625], [145.101212, 27539.361328], [147.116699, 44127.191406], [149.096558, 5282.431641], [149.132065, 21236.628906], [155.085175, 4638.324707], [156.064957, 6987.996094], [157.100464, 17852.5625], [158.081131, 28115.394531], [159.116577, 36609.492188], [160.075348, 5124.171875], [161.132141, 38009.25], [163.09845, 6162.306641], [163.110901, 30236.837891], [163.148193, 13604.600586], [169.101212, 11786.079102], [171.116577, 12293.103516], [172.096817, 3544.451416], [173.097122, 4263.766113], [173.132553, 21873.15625], [174.091187, 12843.942383], [175.111725, 17148.123047], [175.148026, 22572.060547], [177.127014, 30642.4375], [183.117111, 11344.916992], [185.131836, 17265.544922], [187.111572, 4291.394531], [187.148071, 13708.921875], [189.127686, 14161.609375], [189.16394, 6551.621582], [189.822021, 3166.01709], [191.142502, 5729.236816], [197.132263, 9699.353516], [199.147705, 18153.273438], [199.57103, 3513.283936], [201.163467, 21916.791016], [203.1427, 5209.946289], [209.132004, 12861.566406], [211.147552, 16552.351562], [213.13176, 3377.550049], [213.163956, 13766.232422], [215.179276, 17385.839844], [217.159027, 4381.138184], [225.162979, 10355.055664], [227.143005, 9448.09375], [227.178284, 5661.179199], [228.191345, 3203.189697], [229.158493, 6566.788574], [231.174301, 5682.17627], [237.164474, 3775.919678], [239.179291, 10377.927734], [241.195511, 5255.94043], [243.174652, 4832.352539], [250.14183, 4529.445801], [252.157425, 4584.568359], [257.189728, 7923.51709], [268.438263, 3018.302734], [319.241302, 9524.516602], [321.258209, 13877.924805], [337.252289, 12565.946289], [339.266937, 17236.603516], [412.28598, 9875.053711], [414.300385, 10603.25293], [416.307739, 4465.76709], [431.326965, 4086.331299], [449.338043, 12576.417969], [494.360657, 4600.068359], [551.388123, 25633.978516], [569.394165, 768032.3125], [570.398682, 10455.629883]], "ms2_explained_intensity": 0.6823}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.395000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3ccccc3)[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(33(2)15-13-24(37)17-23(33)18-28(32)38)19-29(34(25,26)3)35-16-14-22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24-,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357935", "EXTRACTSCAN": "847", "SCANS": "507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "507", "FORMULA": "C34H52N2O5", "INCHIAUX": "AJICVXQVCKSIEN-BEJXAGNESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0gvt-1948200000-6bf536ce808ddd172ea1"}, "peaks": [[76.039848, 4868.895508], [76.828468, 3148.944336], [80.278168, 2978.273926], [81.070374, 6986.005371], [83.185303, 2972.641602], [85.275284, 2645.600098], [86.060364, 6066.970215], [87.044449, 8908.432617], [91.05442, 3955.470703], [91.212021, 2781.789307], [92.550079, 14735.225586], [93.07, 8846.061523], [95.085869, 7028.173828], [100.227058, 2898.907471], [104.064117, 4802.612305], [104.070892, 97574.9375], [105.069206, 17743.666016], [106.073433, 4005.255371], [107.085732, 11061.732422], [108.088997, 4975.0625], [112.039368, 5471.63623], [112.075668, 10647.40625], [114.055344, 25181.365234], [115.050331, 4115.543457], [117.070084, 3139.219727], [119.08532, 8107.401367], [120.088562, 6825.242676], [121.064743, 30945.162109], [121.100906, 6423.015625], [123.079697, 3703.141846], [131.08548, 5154.14209], [133.100616, 11482.28418], [135.116364, 6151.971191], [138.090637, 5745.297852], [143.085266, 7149.97168], [144.08017, 6521.596191], [145.100616, 9473.331055], [146.104233, 4612.945801], [147.116394, 8071.895508], [148.120224, 4163.46875], [157.100769, 9002.279297], [158.104889, 4148.356445], [159.116425, 12233.451172], [160.120346, 5863.391113], [161.091644, 32904.019531], [161.131531, 6472.895508], [162.095123, 7578.481445], [162.135208, 3841.059814], [163.110992, 4958.849609], [169.100616, 9464.987305], [170.104736, 5591.894531], [171.116867, 10477.96582], [172.119446, 3396.164062], [173.132309, 5410.244141], [174.090607, 8763.625977], [175.147537, 3441.735107], [177.127518, 5148.569336], [184.120895, 5078.443359], [185.132141, 6815.375488], [186.135651, 7139.938477], [187.147278, 7473.547852], [197.131821, 6298.907227], [199.147369, 6410.963867], [200.150818, 7118.603516], [201.162796, 4365.025391], [203.484894, 3362.149902], [209.131577, 15005.151367], [210.135284, 16883.210938], [211.147415, 12690.225586], [212.151138, 9689.801758], [213.162903, 8639.658203], [214.166061, 9592.678711], [223.147141, 6544.955566], [224.150879, 3684.510254], [225.162811, 5451.212891], [226.166336, 9061.356445], [227.142349, 9563.131836], [227.177429, 6360.417969], [228.145142, 6894.028809], [229.159317, 3898.705811], [237.162842, 5944.456543], [238.165787, 4279.691406], [240.183029, 5976.769531], [244.181, 3601.088135], [252.183289, 4782.386719], [254.198181, 4688.598633], [255.173553, 3854.469238], [256.177124, 6565.76123], [264.180359, 4581.537598], [278.199036, 4158.908691], [293.225525, 9252.567383], [294.229279, 17331.884766], [295.203033, 6926.218262], [295.238068, 5096.458496], [296.208771, 8187.46582], [296.244629, 16257.868164], [312.238983, 5027.69043], [319.243042, 17948.720703], [320.244812, 50908.855469], [337.251648, 38437.644531], [338.255157, 90493.226562], [356.265747, 5276.978516], [366.278442, 4171.365723], [367.281677, 22941.802734], [394.273224, 26914.853516], [395.276733, 180156.953125], [395.317963, 2411.198242], [395.330872, 4471.916504], [396.279999, 3725.432373], [409.199738, 8056.223633], [412.2854, 18700.998047], [413.287018, 64406.695312], [431.294281, 3504.688477], [498.341034, 25158.765625], [516.3479, 9049.945312], [569.394165, 45841.269531]], "ms2_explained_intensity": 0.9318}, {"metadata": {"COMPOUND_NAME": "Tryptamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "608.403000", "EXACTMASS": "607.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3c[nH]c4ccccc34)[C@]12C", "INCHI": "InChI=1S/C36H53N3O5/c1-21(8-11-32(42)39-20-33(43)44)26-9-10-27-34-28(35(2)14-12-24(40)16-23(35)17-30(34)41)18-31(36(26,27)3)37-15-13-22-19-38-29-7-5-4-6-25(22)29/h4-7,19,21,23-24,26-28,30-31,34,37-38,40-41H,8-18,20H2,1-3H3,(H,39,42)(H,43,44)/t21-,23+,24-,26-,27+,28+,30-,31?,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357936", "EXTRACTSCAN": "848", "SCANS": "508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "508", "FORMULA": "C36H53N3O5", "INCHIAUX": "YPYIHEBJSDOKNU-WQIPLYMGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-1900102000-4dd20beb01e7c40d23b6"}, "peaks": [[70.15033, 2834.426758], [88.409767, 2979.780029], [90.561958, 2704.842529], [92.551102, 15668.079102], [99.821823, 2616.733154], [105.069847, 4685.82666], [119.085342, 3683.806885], [121.101357, 3266.865479], [132.081116, 6039.086426], [144.080322, 3499.741211], [145.690903, 3094.356201], [148.075607, 3160.431396], [158.080215, 3607.405762], [158.582489, 3115.863525], [159.116379, 4311.268066], [160.075272, 140748.078125], [161.131821, 4929.674316], [177.125671, 3936.060791], [443.324646, 27703.71875], [508.164185, 3514.203125], [530.226746, 3288.586182], [608.403992, 59339.441406]], "ms2_explained_intensity": 0.6902}, {"metadata": {"COMPOUND_NAME": "Tryptamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "608.405000", "EXACTMASS": "607.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3c[nH]c4ccccc34)[C@]12C", "INCHI": "InChI=1S/C36H53N3O5/c1-21(8-11-32(42)39-20-33(43)44)26-9-10-27-34-28(35(2)14-12-24(40)16-23(35)17-30(34)41)18-31(36(26,27)3)37-15-13-22-19-38-29-7-5-4-6-25(22)29/h4-7,19,21,23-24,26-28,30-31,34,37-38,40-41H,8-18,20H2,1-3H3,(H,39,42)(H,43,44)/t21-,23+,24-,26-,27+,28+,30-,31?,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357937", "EXTRACTSCAN": "849", "SCANS": "509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "509", "FORMULA": "C36H53N3O5", "INCHIAUX": "YPYIHEBJSDOKNU-WQIPLYMGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-0900101000-7f024cb26e671632bfcf"}, "peaks": [[51.25703, 2690.56543], [51.25927, 5856.172363], [57.07967, 2853.112793], [64.49205, 2760.279785], [67.600342, 14493.53125], [76.039948, 16303.777344], [79.054451, 3826.241455], [81.07032, 6583.939941], [92.552582, 15880.931641], [93.070061, 9614.973633], [95.085564, 8905.585938], [105.070061, 27468.501953], [107.085533, 14148.439453], [109.101189, 6743.981445], [114.331322, 3210.978516], [115.054207, 12823.172852], [119.085541, 14513.658203], [121.064827, 5983.603516], [121.101097, 10320.643555], [128.108246, 3451.114014], [131.085007, 4936.925293], [132.080704, 29838.556641], [133.06456, 6308.402344], [133.100998, 12130.601562], [134.05986, 8220.371094], [135.116623, 8231.571289], [136.764694, 3791.904541], [142.065674, 3864.684326], [143.073044, 5995.648926], [143.084351, 6872.985352], [144.080566, 20486.125], [145.100662, 11713.404297], [147.116348, 18681.617188], [148.075455, 23305.427734], [149.131851, 6003.911133], [155.084671, 3732.385254], [157.100571, 5892.23584], [158.080872, 11001.30957], [159.067322, 5518.573242], [159.116745, 16723.710938], [160.075333, 807104.25], [161.132187, 15046.387695], [162.091858, 4806.039551], [163.111237, 6283.34375], [163.147873, 5188.91748], [171.116425, 7871.131836], [173.132614, 7997.080566], [174.091354, 17229.683594], [175.110748, 6895.10498], [175.147675, 9009.300781], [177.101929, 5830.423828], [177.127258, 8160.566406], [185.131378, 6696.765625], [187.148193, 4072.523193], [188.105255, 3710.319336], [189.126633, 4980.777832], [199.148148, 6223.945312], [201.163635, 5932.257324], [211.147903, 6010.522949], [213.16301, 4837.420898], [215.179016, 5075.991211], [225.163071, 3829.111816], [229.156799, 4421.842285], [239.175568, 4344.005859], [257.190674, 4057.114014], [274.632385, 4079.795166], [319.242188, 8227.291992], [321.257019, 4556.604492], [337.252258, 7803.325684], [339.266785, 4733.975586], [355.266327, 3763.458496], [386.305237, 11560.230469], [412.28241, 4849.026367], [443.32666, 42704.886719], [449.336456, 15109.032227], [461.336395, 122899.59375], [521.510498, 4188.471191], [548.202271, 6622.164551], [608.404175, 268881.875]], "ms2_explained_intensity": 0.8249}, {"metadata": {"COMPOUND_NAME": "Tyramine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.389000", "EXACTMASS": "584.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3ccc(O)cc3)[C@]12C", "INCHI": "InChI=1S/C34H52N2O6/c1-20(4-11-30(40)36-19-31(41)42)25-9-10-26-32-27(33(2)14-12-24(38)16-22(33)17-28(32)39)18-29(34(25,26)3)35-15-13-21-5-7-23(37)8-6-21/h5-8,20,22,24-29,32,35,37-39H,4,9-19H2,1-3H3,(H,36,40)(H,41,42)/t20-,22+,24-,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357938", "EXTRACTSCAN": "850", "SCANS": "510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "510", "FORMULA": "C34H52N2O6", "INCHIAUX": "KUJVPCMDNFINHW-FVVQJTPJSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000i-1910020000-e04cfde946c9498e2163"}, "peaks": [[50.01326, 2888.594971], [50.346859, 2836.601562], [50.354519, 2420.509766], [54.229328, 2455.18335], [55.054951, 5035.504883], [65.043083, 18458.894531], [66.952187, 2957.760986], [67.054893, 7879.109375], [72.791328, 2852.581543], [75.081734, 2723.044189], [75.759209, 2685.869141], [76.039848, 25187.792969], [79.054764, 10273.40625], [81.070343, 19216.376953], [83.085823, 7895.020508], [85.065559, 3895.181641], [86.324043, 3250.816895], [90.347656, 2732.873535], [91.054787, 29369.494141], [92.551582, 22839.220703], [93.070229, 23169.414062], [95.085907, 28678.355469], [105.07003, 39722.78125], [107.085793, 38949.609375], [109.10128, 14419.62793], [112.075478, 5181.24707], [114.982407, 3498.072021], [117.070053, 3500.692383], [119.049438, 14851.40625], [119.085487, 27703.501953], [121.064568, 10129.799805], [121.10125, 39494.664062], [123.079819, 2774.411377], [123.116638, 6105.333008], [129.952316, 4015.973145], [131.085464, 14890.789062], [133.101089, 39622.007812], [135.11647, 35788.96875], [137.059448, 390672.875], [143.085297, 7453.932129], [144.080719, 9593.607422], [145.100983, 21646.867188], [147.116379, 37954.394531], [149.132187, 38408.554688], [154.085968, 149381.046875], [154.095459, 3754.138428], [156.065063, 9465.773438], [157.100815, 10306.5625], [158.081085, 22367.875], [159.116592, 28903.208984], [161.132309, 38686.605469], [163.111145, 26075.236328], [163.147903, 12133.103516], [169.101288, 6222.675781], [171.11618, 8439.624023], [173.132767, 16505.457031], [174.091446, 9958.15918], [175.111771, 7584.313965], [175.147644, 31497.185547], [177.126892, 42718.390625], [177.16333, 4634.86084], [183.116486, 4136.77832], [185.132156, 11431.095703], [187.147308, 8640.40918], [189.12709, 9273.772461], [189.163757, 8579.222656], [191.143204, 10258.375], [197.131439, 6229.46582], [198.11351, 3209.130127], [199.147858, 7616.509277], [201.163223, 18236.0625], [203.177917, 3573.81543], [211.147568, 10662.515625], [212.128723, 6136.999512], [213.163208, 8004.108887], [215.179245, 14512.984375], [217.157822, 4774.104004], [217.774704, 4104.055664], [225.163193, 6874.344238], [227.178925, 5724.55957], [229.158218, 6076.561035], [229.195816, 4490.347168], [238.143494, 9473.136719], [239.178436, 9189.017578], [241.196426, 3497.250732], [251.178543, 3963.445557], [252.159439, 5885.253418], [257.190857, 7271.905273], [264.157959, 7693.580566], [278.172913, 4311.243652], [297.258453, 4643.533691], [321.255981, 18282.220703], [339.267822, 20515.283203], [414.297272, 20374.166016], [421.139679, 3636.739014], [545.015076, 3927.224121], [567.378662, 9675.178711], [585.38855, 344434.28125]], "ms2_explained_intensity": 0.7919}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_7-oxo-tauro_CA (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "572.338000", "EXACTMASS": "571.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]3[C@H]12", "INCHI": "InChI=1S/C28H49N3O7S/c1-16(5-8-25(35)29-11-12-39(36,37)38)20-6-7-21-26-22(15-24(34)28(20,21)4)27(3)10-9-19(33)13-18(27)14-23(26)31-30-17(2)32/h16,18-24,26,31,33-34H,5-15H2,1-4H3,(H,29,35)(H,30,32)(H,36,37,38)/t16-,18+,19-,20-,21+,22+,23?,24+,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "7-oxo-tauro_CA_P8_D4_batch4.mzML:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357939", "EXTRACTSCAN": "851", "SCANS": "511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "511", "FORMULA": "C28H49N3O7S", "INCHIAUX": "WYVNXLXCDHGGRP-NEKGZWHFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@H1][Ring2][Ring1][Ring1][C@H1][Ring2][Ring2][C][Ring2][Ring1][Branch2]", "SPLASH": "splash10-0a6r-1303090000-2e00f3188f1cba99c3c5"}, "peaks": [[51.440182, 2174.834473], [56.159698, 2274.59668], [56.473339, 3314.972168], [56.475719, 12173.853516], [58.476749, 4053.144287], [89.071442, 3249.243164], [92.551338, 16126.066406], [93.070267, 5351.60791], [94.065392, 7084.847656], [95.085739, 4312.966797], [105.07003, 4832.228027], [107.085632, 5349.878418], [108.080727, 3697.061768], [119.08535, 4438.625488], [121.101028, 3961.637939], [126.021896, 29088.976562], [131.085541, 9298.095703], [133.100922, 9986.18457], [143.084854, 6150.600098], [145.101196, 6682.072266], [147.116302, 4917.987793], [148.111984, 3686.00293], [157.100677, 7512.827148], [159.116394, 9882.544922], [161.130569, 3940.209961], [163.111298, 3937.999512], [171.116531, 4805.97168], [173.131119, 4741.351562], [175.111084, 3782.443848], [175.147629, 4324.14502], [183.115982, 3222.675781], [185.131927, 4940.847168], [199.147995, 6902.466309], [208.063766, 8378.787109], [213.163208, 3615.650635], [217.157196, 3711.511719], [235.148987, 3802.85498], [297.221924, 3437.982178], [324.232513, 14651.993164], [326.246338, 3864.092773], [327.979828, 3570.70752], [329.818268, 3529.038086], [337.253357, 7000.375977], [341.258179, 5077.850098], [341.546204, 3146.960205], [352.264465, 4879.543457], [370.274506, 4616.296387], [382.28363, 3828.783447], [383.22229, 6141.791016], [383.26886, 78942.25], [401.278076, 7686.802246], [411.29776, 12650.544922], [449.243439, 7467.392578], [462.265961, 6314.695801], [508.283112, 233719.59375], [508.346161, 3800.960938], [526.214355, 3548.255859], [526.293396, 92317.0], [536.313599, 11726.405273], [554.284973, 25239.150391], [572.300415, 18916.265625]], "ms2_explained_intensity": 0.9125}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.339000", "EXACTMASS": "540.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O6P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357940", "EXTRACTSCAN": "852", "SCANS": "512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "512", "FORMULA": "C28H49N2O6P", "INCHIAUX": "OUWNADMOOZXQBJ-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-004l-1900030000-3ddc25ee8bc185dd5237"}, "peaks": [[52.462719, 6226.156738], [55.504341, 6333.514648], [60.148781, 92859.28125], [62.713032, 7989.005859], [67.054893, 19950.15625], [72.054176, 8160.400391], [76.039917, 60573.027344], [76.108871, 7330.416016], [79.054939, 12866.793945], [81.070503, 56547.234375], [83.060951, 28167.708984], [83.08596, 13059.426758], [91.054451, 12541.952148], [91.498848, 7549.163574], [92.549316, 29906.664062], [92.555542, 12261.626953], [93.070267, 37494.53125], [95.060638, 73666.671875], [95.085999, 75066.03125], [97.005234, 44176.105469], [98.000603, 9321.154297], [98.984444, 42693.40625], [105.070267, 63537.125], [107.085762, 57530.523438], [108.021263, 16469.146484], [109.005142, 564000.0], [109.101357, 47900.429688], [110.071503, 10930.615234], [110.825172, 8193.530273], [112.087143, 70619.929688], [119.085609, 37063.335938], [121.101227, 74841.015625], [123.11721, 18488.382812], [126.031464, 2298892.5], [126.102448, 20571.0], [131.085587, 23654.330078], [133.100815, 51423.816406], [135.116608, 78078.429688], [144.080109, 15268.398438], [145.101288, 43529.792969], [147.116455, 41286.035156], [149.132263, 52007.351562], [151.111465, 11933.279297], [157.101028, 18717.292969], [158.080841, 16446.083984], [159.116379, 54968.871094], [160.075562, 12435.515625], [161.131989, 47925.257812], [163.111862, 26396.333984], [163.148041, 29582.152344], [165.127472, 10748.761719], [170.193253, 8128.075195], [173.132629, 18076.890625], [174.090866, 27548.695312], [175.110718, 7898.319824], [175.148132, 17692.189453], [177.127396, 64776.742188], [177.163269, 17216.773438], [178.085632, 9914.711914], [179.681534, 8567.268555], [185.132492, 17109.234375], [187.148438, 21808.609375], [189.163605, 21142.697266], [191.142776, 19023.863281], [199.147858, 18853.818359], [201.164154, 24355.363281], [202.480087, 8963.078125], [203.179291, 20051.935547], [213.163132, 30306.072266], [215.179688, 13458.823242], [217.194229, 10686.439453], [227.17984, 14126.041016], [231.17453, 15664.6875], [241.195084, 14497.551758], [283.103973, 8230.111328], [323.271454, 50050.722656], [341.283417, 40648.890625], [393.170349, 13159.585938], [416.314453, 13953.509766], [466.306519, 11056.873047], [469.388672, 28530.240234], [497.38385, 11883.355469], [523.357544, 11733.348633], [523.437012, 10416.798828], [541.251465, 23567.150391], [541.338135, 1736369.0], [563.982239, 9135.861328]], "ms2_explained_intensity": 0.6757}, {"metadata": {"COMPOUND_NAME": "2-aminoethylphosphonic_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.340000", "EXACTMASS": "540.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H49N2O6P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357941", "EXTRACTSCAN": "853", "SCANS": "513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "513", "FORMULA": "C28H49N2O6P", "INCHIAUX": "OUWNADMOOZXQBJ-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-004l-1900050000-9e85a833834b36ff7f76"}, "peaks": [[57.344219, 16199.995117], [60.148708, 223505.171875], [67.054878, 25636.658203], [69.290871, 17635.376953], [73.678436, 15808.399414], [73.95256, 16809.291016], [74.176468, 17265.900391], [76.039978, 117747.320312], [76.04351, 19117.746094], [78.584633, 17269.583984], [81.070518, 131427.53125], [85.065666, 20040.384766], [91.054817, 25870.896484], [92.553596, 134511.5], [93.070236, 82184.71875], [95.08593, 148594.84375], [97.005379, 85167.09375], [98.000099, 20386.71875], [98.984497, 68094.414062], [105.070267, 102272.679688], [107.0858, 141965.640625], [108.020813, 29764.923828], [109.005157, 913369.25], [109.101433, 90806.710938], [111.080368, 28600.240234], [119.085617, 78263.90625], [121.101311, 134300.640625], [123.116676, 34929.515625], [126.02388, 110627.515625], [126.031464, 4372651.5], [131.085052, 34923.761719], [133.101089, 79290.320312], [135.11676, 119435.265625], [135.332092, 28454.443359], [145.100861, 69444.21875], [147.116943, 94453.953125], [149.132339, 147573.109375], [151.111465, 28100.400391], [157.101318, 30695.902344], [158.081009, 63927.046875], [159.116379, 77350.9375], [161.13208, 81626.203125], [163.148102, 64558.007812], [165.127747, 28088.029297], [171.115997, 36398.597656], [173.132248, 57652.808594], [175.148346, 36073.925781], [177.126617, 145625.171875], [177.163208, 28354.429688], [185.133469, 26891.427734], [187.148041, 54807.425781], [189.164352, 35503.710938], [191.143127, 23939.341797], [199.149445, 28411.648438], [201.163681, 47862.648438], [203.178848, 45190.710938], [205.157669, 32167.117188], [213.163635, 49367.484375], [215.180145, 28227.916016], [217.194183, 23826.923828], [227.178329, 46996.8125], [231.173203, 35269.375], [241.194794, 33759.71875], [323.273438, 89434.164062], [341.28064, 99456.429688], [396.166107, 33213.410156], [398.44574, 21795.742188], [416.315857, 67201.976562], [466.307434, 187113.703125], [523.32251, 116206.320312], [540.150696, 23395.917969], [541.33905, 4212065.5], [542.34137, 73170.125]], "ms2_explained_intensity": 0.624}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "567.379000", "EXACTMASS": "566.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O5/c1-21(9-14-29(37)35-20-30(38)39)26-12-13-27-25-11-10-23-19-24(36-31(32(40)41)22-7-5-4-6-8-22)15-17-33(23,2)28(25)16-18-34(26,27)3/h4-8,21,23-28,31,36H,9-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,31?,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357942", "EXTRACTSCAN": "854", "SCANS": "514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "514", "FORMULA": "C34H50N2O5", "INCHIAUX": "RKUXPGNDCWRNHP-OLPOXGGMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0fri-1911010000-29a9ed3747fe997dd79f"}, "peaks": [[55.054932, 107249.0625], [63.041908, 262545.34375], [67.054947, 279996.25], [69.070641, 127376.015625], [76.035599, 60481.25], [76.03997, 1388743.625], [79.054832, 720032.125], [81.070473, 895582.75], [82.072647, 27162.314453], [83.086021, 244139.96875], [85.065079, 108798.21875], [90.037453, 61261.339844], [91.054779, 197317.484375], [91.511353, 25683.46875], [92.032951, 40312.933594], [92.552567, 185179.921875], [93.070374, 805100.9375], [95.049507, 128295.484375], [95.085938, 1086045.125], [95.09211, 40543.792969], [97.06517, 54413.003906], [97.101387, 77533.617188], [100.021843, 37853.308594], [105.070129, 589509.5], [106.065422, 853319.0], [107.042343, 44585.363281], [107.049431, 990135.75], [107.08577, 1272992.75], [107.091667, 20777.759766], [107.093239, 40668.628906], [109.065117, 68538.578125], [109.10144, 757100.6875], [111.080727, 127744.929688], [112.075844, 77236.21875], [117.069977, 110985.929688], [119.085571, 639312.625], [121.064728, 81357.945312], [121.101242, 1292737.875], [123.080948, 160513.375], [123.116951, 310696.21875], [125.095879, 68256.6875], [126.091583, 37867.089844], [129.069687, 49223.671875], [131.085449, 349769.84375], [132.047302, 32224.785156], [133.101059, 743316.375], [135.043915, 5918067.0], [135.079178, 52415.824219], [135.106201, 54146.597656], [135.116684, 1449442.625], [135.127487, 39334.308594], [136.120132, 31782.230469], [137.095673, 123312.046875], [137.132278, 81317.625], [138.091843, 38709.707031], [139.111465, 37922.957031], [142.077072, 41951.007812], [143.08522, 122094.828125], [144.092926, 48041.265625], [145.100983, 587098.75], [147.080124, 31788.666016], [147.116623, 949377.9375], [147.128418, 51703.253906], [149.096146, 168957.53125], [149.132355, 1222745.75], [150.058228, 79607.710938], [151.06131, 43267.722656], [151.11142, 291230.46875], [152.056427, 46345.117188], [152.070435, 4316474.5], [152.105499, 52449.84375], [153.055069, 31294.9375], [153.126892, 34782.699219], [156.064865, 56458.800781], [157.100845, 235284.484375], [158.080994, 585558.375], [159.116714, 911157.0], [161.095963, 52594.0], [161.132248, 674855.25], [163.111603, 430837.96875], [163.147781, 715008.75], [165.127319, 204723.203125], [171.11673, 252563.109375], [172.096603, 179940.09375], [173.132309, 517544.65625], [175.11142, 38317.742188], [175.147919, 445244.53125], [177.127197, 1174686.75], [177.163055, 355742.9375], [179.142395, 128769.65625], [184.096542, 68518.320312], [185.132324, 329230.53125], [186.112991, 64765.503906], [187.14801, 637481.5625], [189.12738, 91048.53125], [189.163513, 503051.84375], [191.142792, 410850.28125], [191.180847, 53372.195312], [198.111893, 70060.921875], [199.148026, 256335.765625], [200.128006, 61837.894531], [201.163376, 404617.375], [203.143448, 60907.066406], [203.179382, 429268.53125], [205.158234, 197577.40625], [210.112534, 36537.015625], [212.128464, 111845.179688], [213.163437, 577469.375], [214.14505, 36527.15625], [215.179672, 273354.40625], [217.158859, 104010.421875], [217.194214, 221180.484375], [219.172989, 148367.578125], [224.126892, 34290.671875], [226.143188, 134090.0625], [227.178802, 435770.5], [228.978821, 31173.009766], [229.194336, 167165.609375], [231.173874, 246770.828125], [231.208511, 135964.234375], [233.189987, 90353.929688], [238.143204, 125423.4375], [239.178879, 48678.980469], [240.15863, 175355.171875], [241.194717, 416991.90625], [243.211395, 124286.554688], [245.189255, 183074.15625], [245.225677, 63571.726562], [252.158585, 216568.703125], [253.19519, 86167.9375], [254.174271, 146321.6875], [255.210236, 46980.445312], [259.205688, 106845.179688], [266.174286, 168637.171875], [267.210907, 114831.382812], [268.190277, 72643.742188], [280.19101, 104330.929688], [281.223969, 60505.054688], [292.190796, 35492.421875], [294.206329, 87772.257812], [295.240997, 42580.289062], [297.257507, 46083.402344], [299.273468, 64042.207031], [306.20636, 123500.773438], [308.220367, 83814.992188], [320.221802, 115292.15625], [323.272797, 1784589.875], [334.236725, 84355.953125], [341.249908, 23165.421875], [341.283142, 1657984.25], [398.149597, 57704.589844], [398.303589, 34426.460938], [414.145142, 36384.671875], [416.315277, 1510824.0], [445.339935, 55442.320312], [528.394897, 46986.152344], [567.377991, 5064271.5], [568.381775, 70468.609375]], "ms2_explained_intensity": 0.8823}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "567.379000", "EXACTMASS": "566.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O5/c1-21(9-14-29(37)35-20-30(38)39)26-12-13-27-25-11-10-23-19-24(36-31(32(40)41)22-7-5-4-6-8-22)15-17-33(23,2)28(25)16-18-34(26,27)3/h4-8,21,23-28,31,36H,9-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,31?,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357943", "EXTRACTSCAN": "855", "SCANS": "515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "515", "FORMULA": "C34H50N2O5", "INCHIAUX": "RKUXPGNDCWRNHP-OLPOXGGMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-014r-2910020000-62dd4323b30a16ca0e0f"}, "peaks": [[50.476089, 8939.133789], [55.055012, 53141.929688], [63.038391, 26082.591797], [63.041981, 209066.71875], [67.05497, 136263.453125], [67.794731, 9111.821289], [69.033737, 9095.725586], [69.070587, 58363.875], [74.40229, 9713.21582], [76.035553, 22170.365234], [76.039963, 524467.1875], [76.043854, 6222.849609], [77.039436, 12653.225586], [78.822388, 9523.706055], [79.05484, 199004.0625], [81.065613, 9408.799805], [81.070473, 387503.25], [81.074562, 7190.078613], [81.075333, 11626.711914], [82.444191, 8902.564453], [83.049629, 11377.400391], [83.081741, 13632.431641], [83.086014, 98661.328125], [85.065292, 41224.058594], [91.054741, 85746.835938], [92.548759, 38155.882812], [92.555153, 25104.119141], [93.07032, 325242.375], [95.049469, 31383.78125], [95.079689, 11687.443359], [95.08593, 508802.875], [95.09082, 7778.013672], [95.092216, 17302.130859], [97.065079, 28847.208984], [97.101509, 46366.460938], [105.070129, 327688.8125], [106.065392, 249434.75], [106.071297, 5376.581543], [106.072594, 10654.270508], [107.049362, 235040.1875], [107.085747, 545759.25], [109.064949, 41693.910156], [109.101433, 373647.03125], [109.10894, 20481.625], [111.080544, 44441.261719], [111.117371, 11162.491211], [111.197884, 9408.889648], [112.075882, 41060.679688], [114.055161, 14435.322266], [117.069977, 53026.082031], [119.085617, 281003.96875], [119.09182, 6673.181152], [121.065086, 23900.246094], [121.092117, 12475.760742], [121.101227, 506568.6875], [121.110077, 10715.536133], [123.080513, 56808.371094], [123.116631, 132255.375], [125.096123, 29522.242188], [129.069962, 17360.5], [131.085297, 180340.3125], [133.101089, 403629.59375], [134.096207, 113172.335938], [135.043915, 1648778.25], [135.080353, 48457.007812], [135.106247, 18388.765625], [135.116638, 652092.5], [135.12738, 17143.324219], [137.096054, 61365.808594], [137.132309, 52047.761719], [138.090851, 17195.591797], [141.841995, 12332.101562], [143.085648, 54830.304688], [144.093399, 12701.557617], [145.100983, 315399.84375], [147.098648, 13746.90332], [147.116577, 448175.0], [149.095932, 89425.414062], [149.132339, 479517.875], [149.144424, 17820.5625], [151.11113, 114197.671875], [151.14801, 22291.716797], [152.070419, 1413401.0], [152.106079, 15847.961914], [153.127594, 14181.620117], [157.101105, 113098.804688], [158.080872, 203127.21875], [158.093796, 7709.146973], [159.103104, 18764.099609], [159.116577, 479569.78125], [161.095932, 22624.119141], [161.132156, 354359.3125], [163.111572, 172460.875], [163.147873, 320612.09375], [165.127197, 89678.8125], [171.116394, 101638.453125], [172.09697, 55934.503906], [173.132355, 220585.140625], [175.111679, 30915.863281], [175.147827, 201564.15625], [177.110794, 13074.427734], [177.127151, 521953.15625], [177.163452, 135815.46875], [179.142883, 58974.070312], [183.116501, 15380.651367], [184.097137, 26395.837891], [185.132172, 99749.257812], [186.112442, 20533.708984], [187.148026, 255410.671875], [189.127747, 34496.726562], [189.163712, 242492.234375], [191.142914, 192564.234375], [191.179337, 18106.75], [193.15802, 17725.429688], [197.131195, 11005.019531], [198.11203, 37720.457031], [199.147812, 131603.96875], [200.129089, 20488.878906], [201.163589, 148664.53125], [203.143097, 28151.767578], [203.179031, 172025.140625], [205.158829, 70974.09375], [210.112503, 19182.035156], [211.148819, 17048.341797], [212.127945, 36460.132812], [213.163498, 284158.8125], [215.179001, 139523.84375], [217.158325, 52307.460938], [217.194138, 109450.148438], [219.1745, 43258.15625], [224.127884, 24976.072266], [225.164886, 15306.601562], [226.143356, 52972.871094], [227.178833, 186034.578125], [229.195068, 72413.359375], [231.174057, 88883.445312], [231.210327, 33730.636719], [233.189774, 36896.230469], [238.144211, 52719.894531], [239.17955, 14132.519531], [240.158981, 73769.828125], [241.194534, 187401.0625], [243.210861, 51551.777344], [245.189331, 79144.78125], [252.158829, 100709.726562], [253.194504, 35490.875], [254.175003, 51586.425781], [255.210022, 26494.931641], [257.225433, 14496.995117], [259.205475, 64202.136719], [266.174744, 43698.6875], [267.210266, 41172.863281], [268.189484, 21261.773438], [280.190552, 47406.804688], [281.225739, 20326.828125], [282.206543, 15444.853516], [285.219482, 13143.852539], [292.191681, 16485.75], [294.205231, 28625.724609], [297.2565, 33931.660156], [299.273163, 37360.546875], [306.204712, 49239.988281], [308.218628, 11384.025391], [320.221313, 43601.054688], [322.236206, 15273.327148], [323.272797, 696062.75], [324.276062, 12834.745117], [334.236694, 40912.894531], [341.283173, 592603.125], [398.303711, 14044.842773], [416.315125, 537741.375], [416.357819, 9713.838867], [417.317261, 12805.209961], [424.904999, 12286.428711], [433.339661, 19427.421875], [492.346832, 19964.472656], [521.370667, 60872.164062], [549.396301, 22678.134766], [567.377563, 3812710.25], [568.379883, 85235.21875]], "ms2_explained_intensity": 0.81}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "589.360000", "EXACTMASS": "566.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H50N2O5/c1-21(9-14-29(37)35-20-30(38)39)26-12-13-27-25-11-10-23-19-24(36-31(32(40)41)22-7-5-4-6-8-22)15-17-33(23,2)28(25)16-18-34(26,27)3/h4-8,21,23-28,31,36H,9-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,31?,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357944", "EXTRACTSCAN": "856", "SCANS": "516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "516", "FORMULA": "C34H50N2O5", "INCHIAUX": "RKUXPGNDCWRNHP-OLPOXGGMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0a4r-3700950000-5cb1b6f13e75c57d695f"}, "peaks": [[50.5914, 8617.736328], [53.352089, 2437.441162], [56.8671, 2462.604492], [65.484161, 5470.823242], [72.307877, 2801.354004], [76.039543, 3642.405762], [79.054611, 2597.307861], [82.939781, 2736.009277], [88.474113, 3026.066162], [91.054863, 3805.732422], [92.551781, 22588.691406], [93.069962, 4725.79834], [95.085632, 3984.858887], [105.033524, 3675.556152], [105.070107, 25078.689453], [121.064217, 3251.276123], [121.101311, 3708.970459], [121.573753, 2954.436279], [130.064545, 6352.498047], [133.101532, 4482.786621], [135.116562, 3051.708252], [143.07283, 3292.49292], [144.08075, 12590.18457], [144.091278, 2777.234619], [146.059799, 2985.054932], [153.822922, 3162.906982], [154.579971, 3128.126709], [156.069244, 3318.557129], [156.080597, 8927.392578], [158.060028, 3627.435303], [158.080643, 9311.423828], [159.084351, 3811.051758], [159.117294, 3734.250244], [160.075638, 3684.754395], [161.132233, 3469.687012], [172.074966, 3937.870361], [174.054062, 6761.341797], [174.091003, 6286.616211], [199.327591, 2741.104492], [238.802612, 3271.198486], [263.065857, 9154.505859], [304.792938, 3801.896973], [374.908417, 3273.267334], [393.170502, 4148.404785], [424.281097, 5156.214355], [438.296692, 3947.678223], [455.323486, 156708.09375], [455.388763, 5523.719727], [497.26593, 4498.372559], [531.990112, 3492.025391], [545.369629, 4862.728027], [571.315186, 10345.142578], [578.420593, 3560.436768], [589.355225, 94170.914062]], "ms2_explained_intensity": 0.6513}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "642.374000", "EXACTMASS": "641.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O8/c1-20(4-11-31(40)36-19-32(41)42)25-8-9-26-24-7-6-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)37-28(33(43)44)16-21-5-10-30(39)29(17-21)38(45)46/h5,10,17,20,22-28,37,39H,4,6-9,11-16,18-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22-,23?,24+,25-,26+,27+,28+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357945", "EXTRACTSCAN": "857", "SCANS": "517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "517", "FORMULA": "C35H51N3O8", "INCHIAUX": "OVXVRCDGJIAQQT-XXMXNSNQSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-00u6-2921000000-420b564049594d46884f"}, "peaks": [[55.054981, 112291.921875], [67.055092, 217653.390625], [69.070541, 120545.21875], [70.03508, 34293.070312], [71.374496, 64657.378906], [72.352257, 31810.867188], [76.03994, 1090589.625], [76.901077, 29164.361328], [79.054848, 231113.515625], [81.070427, 756771.625], [83.086021, 203931.171875], [83.673973, 27903.099609], [84.933052, 33228.507812], [85.065308, 122559.492188], [90.034233, 53126.683594], [91.054649, 181804.578125], [92.55307, 211480.875], [93.07032, 619165.625], [95.085899, 1043535.9375], [97.065193, 61734.539062], [97.101608, 127485.039062], [105.070183, 490537.96875], [107.085762, 1089175.375], [109.064987, 73101.5625], [109.101471, 674316.5], [109.297729, 35475.632812], [111.080811, 132795.796875], [112.075943, 91394.890625], [117.044937, 109082.601562], [117.069977, 101301.390625], [119.08567, 609103.6875], [121.101242, 1071116.75], [123.08078, 127476.007812], [123.11644, 231661.21875], [125.096573, 77044.007812], [131.08548, 354073.09375], [131.867767, 40221.902344], [133.101151, 733665.6875], [135.054825, 39006.835938], [135.080353, 48736.238281], [135.116714, 1252875.125], [136.039536, 79966.15625], [137.095825, 83832.757812], [137.132126, 101377.945312], [138.092178, 41765.945312], [143.08551, 131563.484375], [144.092758, 61999.402344], [145.101028, 634969.5], [147.116592, 858001.625], [148.039398, 75425.53125], [149.096024, 132054.765625], [149.132309, 1081376.75], [151.111465, 246611.59375], [151.148361, 40798.503906], [152.107376, 43199.933594], [157.101364, 211128.234375], [158.080887, 456655.1875], [159.116653, 839994.25], [161.132217, 659440.1875], [163.111511, 399695.25], [163.147842, 563157.875], [164.034088, 59942.191406], [165.127258, 185726.796875], [168.028778, 370191.0625], [171.11676, 272548.0625], [172.096268, 202583.6875], [173.132568, 504104.3125], [175.111374, 50831.019531], [175.147736, 417875.75], [177.127121, 908576.1875], [177.16333, 337515.4375], [179.143036, 131732.109375], [181.060455, 2856321.25], [184.09671, 59262.984375], [185.132202, 258983.015625], [186.112701, 74626.429688], [187.148071, 527299.875], [189.128326, 56148.371094], [189.163559, 439013.78125], [191.142807, 425418.90625], [191.179138, 57315.546875], [193.159012, 70291.6875], [198.113098, 79639.117188], [199.147964, 261192.40625], [200.129379, 49395.253906], [201.163208, 340233.625], [203.142807, 76087.078125], [203.178909, 421805.71875], [205.158829, 230682.296875], [210.039093, 265713.1875], [212.12764, 89917.0625], [213.163345, 532233.375], [213.954498, 40303.28125], [215.179459, 344936.9375], [217.158707, 97602.046875], [217.194412, 251647.0], [219.174164, 78566.78125], [226.143677, 141503.515625], [227.065826, 1206976.0], [227.179016, 430601.40625], [229.194992, 166997.140625], [231.173859, 263399.78125], [231.2117, 65031.011719], [233.18869, 64202.292969], [238.14386, 85535.664062], [239.179855, 60587.699219], [240.158783, 179587.828125], [241.19458, 313648.28125], [243.21048, 119673.59375], [245.189896, 175570.109375], [252.159088, 322944.9375], [253.194275, 89571.757812], [254.174377, 91306.507812], [255.210358, 90456.234375], [259.205322, 143051.890625], [266.173645, 175817.34375], [267.211182, 78181.960938], [268.190704, 74018.898438], [280.190887, 141147.890625], [281.227173, 79373.734375], [294.207367, 108157.414062], [299.272766, 80330.664062], [306.205811, 85067.898438], [308.223114, 49244.59375], [313.289032, 50950.214844], [320.222351, 87432.15625], [323.272614, 2084488.25], [334.235962, 52504.085938], [341.283173, 1807670.375], [341.32489, 83609.226562], [398.305878, 60089.488281], [416.315247, 1917218.75], [489.991699, 48324.933594], [642.37439, 1328473.125]], "ms2_explained_intensity": 0.9471}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "642.374000", "EXACTMASS": "641.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H51N3O8/c1-20(4-11-31(40)36-19-32(41)42)25-8-9-26-24-7-6-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)37-28(33(43)44)16-21-5-10-30(39)29(17-21)38(45)46/h5,10,17,20,22-28,37,39H,4,6-9,11-16,18-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22-,23?,24+,25-,26+,27+,28+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357946", "EXTRACTSCAN": "858", "SCANS": "518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "518", "FORMULA": "C35H51N3O8", "INCHIAUX": "OVXVRCDGJIAQQT-XXMXNSNQSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-006x-2921001000-6f5d94a354239a60a293"}, "peaks": [[55.055099, 39528.894531], [62.334122, 5429.968262], [66.052101, 5765.813965], [67.051872, 9320.483398], [67.054947, 104677.945312], [69.070503, 42345.914062], [69.073334, 4674.39209], [70.513344, 5939.324707], [71.374931, 61150.152344], [76.039963, 498129.28125], [76.046417, 9419.527344], [79.050529, 9386.335938], [79.054787, 83754.328125], [81.07048, 312674.96875], [81.075462, 9801.655273], [83.04969, 7723.859375], [83.08609, 76294.765625], [85.065239, 39977.628906], [91.054619, 73803.398438], [92.55172, 36594.019531], [93.070351, 248704.578125], [93.075394, 4203.620605], [95.049553, 11310.992188], [95.08596, 397891.0625], [95.092216, 12861.521484], [97.065193, 23229.078125], [97.101624, 31924.261719], [98.732857, 6436.975586], [100.833771, 6503.145508], [105.070213, 182182.28125], [107.078194, 5853.36377], [107.085793, 442293.25], [107.093384, 13828.214844], [109.064957, 18841.712891], [109.101418, 316176.8125], [111.080742, 52376.433594], [112.075943, 28605.666016], [114.054947, 11084.02832], [115.053864, 8150.967773], [117.044724, 22729.013672], [117.070084, 28571.824219], [117.723473, 6241.283203], [119.085617, 247651.328125], [121.065033, 16121.77832], [121.092087, 7992.674316], [121.101273, 420457.5], [121.110138, 12691.131836], [123.08078, 49703.628906], [123.116867, 109698.734375], [124.91539, 5791.224121], [125.096069, 23904.660156], [126.091454, 9872.532227], [129.069839, 23972.173828], [130.065125, 11940.610352], [131.085495, 133695.5], [133.092972, 4027.544189], [133.101074, 313682.96875], [133.929138, 7050.499023], [135.054764, 7596.422363], [135.080643, 30171.460938], [135.11673, 539503.5], [135.127441, 15204.426758], [136.039139, 7996.793457], [137.095688, 46095.757812], [137.132248, 33949.972656], [138.091248, 16604.369141], [139.111557, 9356.880859], [143.085114, 53800.171875], [144.093719, 15903.393555], [145.089386, 10356.556641], [145.101013, 243409.078125], [147.080215, 6824.625488], [147.106598, 6643.83252], [147.116608, 341016.15625], [148.038895, 18387.525391], [149.09613, 54287.34375], [149.132324, 429469.03125], [151.111572, 109650.835938], [151.147781, 11093.891602], [152.106842, 18849.160156], [153.127197, 13531.655273], [156.065552, 8924.612305], [157.100906, 93912.257812], [158.081055, 176730.046875], [159.116623, 337622.46875], [161.118637, 9672.314453], [161.132294, 265337.5], [163.051285, 7221.929688], [163.111389, 128764.070312], [163.147858, 276114.125], [163.161682, 15597.360352], [164.033661, 10461.74707], [165.127167, 75464.507812], [165.163788, 7494.746582], [168.028946, 32040.308594], [171.116684, 104769.851562], [172.096664, 61273.015625], [173.132294, 181357.890625], [174.091019, 23877.320312], [175.111191, 20054.939453], [175.147949, 164139.296875], [177.127182, 392644.5], [177.163193, 132889.96875], [179.142578, 54346.925781], [180.138733, 8644.461914], [181.060486, 375257.4375], [183.117111, 9449.438477], [184.096725, 12681.353516], [185.132187, 108740.617188], [186.112366, 31423.720703], [187.147934, 200754.484375], [189.127243, 19154.34375], [189.163452, 181241.96875], [191.142731, 127182.421875], [191.178909, 12073.951172], [193.15863, 20937.615234], [197.132202, 10552.287109], [198.113174, 20228.101562], [199.147858, 119663.757812], [199.16478, 10415.837891], [200.128555, 18950.425781], [201.163544, 158912.1875], [203.142609, 15648.462891], [203.179138, 106573.929688], [205.158173, 82048.664062], [205.194824, 8652.800781], [210.039276, 36587.773438], [210.11261, 9636.076172], [211.147537, 15751.410156], [212.127502, 42390.4375], [213.163437, 216857.203125], [214.143829, 7694.834961], [215.179245, 122352.890625], [217.159546, 36569.976562], [217.194748, 86976.101562], [219.173981, 42750.1875], [219.209808, 9463.632812], [224.128113, 19405.412109], [225.165176, 9462.094727], [226.143723, 47312.078125], [227.065826, 188928.984375], [227.179092, 169239.109375], [229.194321, 66069.421875], [231.174545, 76888.539062], [231.210297, 35534.0625], [233.189758, 22547.050781], [234.15036, 8404.230469], [238.1436, 48239.296875], [239.179245, 26344.587891], [240.159256, 68335.640625], [241.194641, 146631.578125], [243.210846, 50794.675781], [245.189178, 60579.960938], [245.226105, 11047.864258], [247.204575, 14178.066406], [252.15892, 94113.34375], [253.195251, 22764.677734], [254.175323, 45184.804688], [257.226562, 14726.97168], [259.204865, 56863.757812], [266.1745, 49483.730469], [267.209991, 40080.644531], [268.190491, 20855.869141], [271.206512, 9634.520508], [280.190491, 48571.023438], [281.225616, 22118.849609], [282.207153, 11964.708984], [283.241852, 9071.605469], [285.221069, 7092.369629], [292.191711, 14670.59082], [294.205139, 32911.960938], [297.25766, 22777.830078], [299.238708, 7665.758789], [299.273163, 22423.673828], [306.206451, 32711.998047], [308.222168, 20390.558594], [313.288025, 16140.12793], [320.222168, 28055.035156], [322.238708, 8751.214844], [323.240784, 11187.052734], [323.272827, 737790.5625], [324.28421, 7158.931152], [334.236511, 45222.753906], [341.250031, 7236.043457], [341.283295, 610562.0], [360.252502, 16857.625], [370.310486, 17362.849609], [398.304626, 20871.201172], [416.315308, 707474.3125], [417.316498, 10565.100586], [567.34137, 62766.0], [596.372131, 30385.140625], [642.373901, 1180494.25], [643.380493, 11988.296875]], "ms2_explained_intensity": 0.9028}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.426000", "EXACTMASS": "605.419", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]54)C3)c2c1", "INCHI": "InChI=1S/C37H55N3O4/c1-23(5-12-34(41)40-22-35(42)43)30-9-10-31-28-8-6-25-19-26(13-16-36(25,2)32(28)14-17-37(30,31)3)38-18-15-24-21-39-33-11-7-27(44-4)20-29(24)33/h7,11,20-21,23,25-26,28,30-32,38-39H,5-6,8-10,12-19,22H2,1-4H3,(H,40,41)(H,42,43)/t23-,25-,26?,28+,30-,31+,32+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357947", "EXTRACTSCAN": "859", "SCANS": "519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "519", "FORMULA": "C37H55N3O4", "INCHIAUX": "VRIKBWLKJXYYTK-IILQUZNJSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][N][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][Ring2][Ring2][=Branch1][=C][Ring2][Ring2][#Branch2]", "SPLASH": "splash10-00di-0900101000-cea03a0eef0d5bedd43d"}, "peaks": [[55.055012, 84695.664062], [58.33963, 48414.128906], [66.162872, 50403.617188], [67.054733, 238419.890625], [67.380493, 743701.5], [69.070427, 74012.75], [70.065849, 480947.15625], [76.036171, 73730.945312], [76.039993, 954992.1875], [79.054604, 217439.671875], [79.533943, 57887.925781], [81.070511, 791275.25], [83.085892, 195430.28125], [84.081139, 62759.324219], [85.064873, 81287.617188], [86.870216, 55647.167969], [91.054642, 276516.1875], [92.553123, 331367.96875], [92.632233, 54060.453125], [93.070343, 700747.6875], [95.049438, 67017.0625], [95.080513, 64543.292969], [95.085907, 798741.0], [97.10144, 80297.671875], [103.197433, 59288.285156], [105.063766, 74587.15625], [105.070183, 687143.75], [107.08577, 1150519.375], [109.095093, 74942.015625], [109.101479, 741687.4375], [111.080421, 89996.070312], [115.054527, 133998.125], [117.069893, 264777.21875], [119.085426, 785308.9375], [119.771523, 62415.972656], [121.065071, 51621.121094], [121.093208, 81838.164062], [121.101219, 919067.6875], [123.080063, 161955.640625], [123.116737, 248107.96875], [125.095703, 99783.484375], [129.069794, 105084.5625], [130.06488, 205455.53125], [131.072708, 839622.625], [131.08522, 338216.03125], [132.080246, 60143.675781], [133.052261, 116223.726562], [133.101028, 982014.5], [135.07988, 69258.289062], [135.116684, 1363094.875], [137.095627, 129722.078125], [142.064697, 214964.78125], [143.072937, 1404480.375], [143.084244, 147454.78125], [144.080841, 357516.4375], [145.101089, 695855.1875], [147.067978, 155702.828125], [147.080048, 188019.59375], [147.116699, 916859.75], [148.075439, 722293.4375], [149.095673, 97540.523438], [149.132355, 964358.6875], [151.111526, 130499.226562], [156.064713, 78909.53125], [157.101379, 274973.71875], [158.060181, 89103.992188], [158.081268, 641206.75], [159.053986, 90681.921875], [159.067673, 5214714.5], [159.116379, 791199.5], [160.076721, 80462.570312], [161.132294, 1083345.0], [162.091187, 1342680.0], [163.111237, 443917.59375], [163.147995, 414328.875], [171.116974, 299296.4375], [172.096268, 138965.703125], [173.13237, 543660.3125], [174.023178, 78878.984375], [174.091141, 40080472.0], [174.122284, 244556.484375], [174.130936, 89037.992188], [174.150131, 66969.914062], [175.112717, 124555.992188], [175.147903, 519625.46875], [177.127274, 898383.0625], [177.163467, 138443.296875], [183.115295, 63256.117188], [184.096848, 72648.171875], [185.132492, 288803.8125], [187.148148, 448424.875], [189.12677, 182369.578125], [189.148132, 54357.328125], [189.16362, 345300.65625], [191.117691, 567346.0], [191.143097, 262659.71875], [197.131699, 72156.578125], [199.147644, 210350.640625], [201.163528, 540609.5], [203.142899, 130644.171875], [203.179352, 162495.03125], [211.147232, 131751.734375], [213.163452, 487820.8125], [215.179932, 401031.25], [217.158081, 113599.101562], [217.194489, 99912.867188], [219.172882, 65158.695312], [221.875244, 79614.460938], [225.161179, 88099.671875], [226.144012, 76207.367188], [227.179245, 208332.84375], [229.159836, 117637.046875], [229.195023, 179880.296875], [229.985703, 67779.796875], [231.17363, 124235.140625], [238.14296, 104413.664062], [239.17897, 115143.359375], [241.194702, 243443.21875], [243.210266, 112627.679688], [249.103348, 60267.753906], [250.142502, 65683.335938], [252.159164, 248239.640625], [253.194183, 78523.132812], [255.210739, 85383.960938], [264.161438, 63325.308594], [266.174377, 77504.242188], [267.209564, 96809.617188], [278.174103, 67397.945312], [321.257477, 385062.1875], [323.273865, 578618.125], [334.233429, 72373.148438], [339.267883, 429535.0], [341.283478, 415180.28125], [370.310669, 202644.65625], [414.299805, 353207.1875], [416.314972, 397087.8125], [445.341827, 10022246.0], [446.344482, 90786.375], [589.395203, 83760.59375], [606.425659, 13127727.0]], "ms2_explained_intensity": 0.8552}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.425000", "EXACTMASS": "605.419", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]54)C3)c2c1", "INCHI": "InChI=1S/C37H55N3O4/c1-23(5-12-34(41)40-22-35(42)43)30-9-10-31-28-8-6-25-19-26(13-16-36(25,2)32(28)14-17-37(30,31)3)38-18-15-24-21-39-33-11-7-27(44-4)20-29(24)33/h7,11,20-21,23,25-26,28,30-32,38-39H,5-6,8-10,12-19,22H2,1-4H3,(H,40,41)(H,42,43)/t23-,25-,26?,28+,30-,31+,32+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357948", "EXTRACTSCAN": "860", "SCANS": "520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "520", "FORMULA": "C37H55N3O4", "INCHIAUX": "VRIKBWLKJXYYTK-IILQUZNJSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][N][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][Ring2][Ring2][=Branch1][=C][Ring2][Ring2][#Branch2]", "SPLASH": "splash10-00di-0900102000-94db600047acd580248c"}, "peaks": [[58.467468, 31927.416016], [67.054977, 61537.371094], [67.380524, 381655.65625], [73.809082, 39425.949219], [76.036209, 44433.703125], [76.039948, 559608.4375], [79.054733, 67313.523438], [81.070503, 273348.71875], [83.085899, 90308.445312], [85.065102, 42230.925781], [91.054733, 91004.171875], [92.548393, 137272.5], [92.554977, 133783.28125], [93.070107, 196610.5625], [95.085793, 367872.15625], [105.069908, 241929.609375], [107.085701, 486952.25], [109.101318, 312866.40625], [111.081367, 42996.730469], [114.909447, 44763.867188], [115.054092, 48308.730469], [117.069771, 74732.0625], [118.065102, 46342.988281], [119.085518, 289197.0625], [121.101242, 530343.4375], [123.116814, 103114.875], [130.064819, 98602.546875], [130.291977, 39597.8125], [131.072617, 286974.125], [131.084976, 125395.070312], [132.462646, 40436.292969], [133.100937, 345262.0625], [135.116547, 559838.9375], [142.064804, 74224.6875], [143.072952, 536058.0], [143.084488, 78577.945312], [144.080536, 151745.734375], [145.10083, 269924.28125], [147.068466, 61226.351562], [147.116776, 366860.5625], [148.074905, 232015.171875], [149.132324, 479246.34375], [149.656265, 46859.046875], [150.700531, 47123.371094], [151.111633, 77434.984375], [157.100983, 115725.5], [158.080917, 208662.609375], [159.067596, 1763927.375], [159.116516, 376270.84375], [161.13237, 306897.15625], [162.091232, 647003.4375], [163.111328, 126768.351562], [163.147308, 226989.984375], [165.127121, 83430.179688], [171.116867, 92646.476562], [173.132248, 189857.6875], [174.060486, 109971.867188], [174.091095, 17982124.0], [175.094727, 121270.992188], [175.147705, 168731.15625], [177.127289, 345810.28125], [177.163803, 99622.007812], [185.131363, 83261.867188], [187.148346, 252106.15625], [189.163193, 165851.3125], [191.117508, 73168.117188], [191.142776, 107106.570312], [191.178513, 54307.542969], [199.147781, 144636.21875], [201.163254, 129092.734375], [203.179993, 132106.53125], [205.157913, 60761.625], [212.126419, 43773.183594], [213.163803, 253357.765625], [215.179016, 99992.882812], [217.159027, 45510.640625], [217.196091, 98831.710938], [227.179108, 187483.53125], [229.194458, 79940.703125], [231.174942, 71136.539062], [238.144531, 51366.0], [241.194427, 134718.640625], [243.210114, 87367.84375], [245.189133, 84379.554688], [252.159119, 69592.09375], [266.175751, 53541.953125], [323.272675, 673980.6875], [324.113342, 43187.441406], [339.262299, 47537.746094], [341.283386, 537521.375], [370.311523, 259191.875], [416.315552, 465918.375], [433.343109, 307884.59375], [445.341766, 3626683.0], [606.425537, 7115829.0], [614.683105, 47496.832031]], "ms2_explained_intensity": 0.8241}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "546.437000", "EXACTMASS": "545.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55N5O3/c1-20(6-11-27(37)35-19-28(38)39)24-9-10-25-23-8-7-21-18-22(36-29(33)34-17-5-4-16-32)12-14-30(21,2)26(23)13-15-31(24,25)3/h20-26H,4-19,32H2,1-3H3,(H,35,37)(H,38,39)(H3,33,34,36)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357949", "EXTRACTSCAN": "861", "SCANS": "521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "521", "INCHIAUX": "KHCHTBMJFMXXAF-VRHICHGHSA-N", "FORMULA": "C31H55N5O3", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-3900170000-ce9f348ba09d7557bed3"}, "peaks": [[53.03931, 2820.36499], [54.151878, 3551.788574], [54.154179, 11813.689453], [60.056511, 3913.848633], [60.706379, 13837.008789], [60.71508, 37831.140625], [67.054863, 6950.487793], [68.04995, 11119.199219], [68.372887, 2751.003662], [70.065804, 6403.646484], [71.682449, 2797.511719], [72.081467, 113778.015625], [76.040024, 36995.421875], [79.054749, 8640.679688], [81.070473, 20578.509766], [83.086098, 7389.418945], [84.08149, 16905.490234], [85.06543, 7489.233398], [86.060577, 63337.636719], [86.097076, 5409.341309], [87.063873, 6248.807617], [91.054657, 10565.713867], [92.548729, 8442.177734], [93.070343, 20710.101562], [95.060829, 4369.919922], [95.085793, 24453.496094], [97.076393, 42455.359375], [100.40329, 3076.775635], [105.070168, 43947.277344], [106.073227, 5387.826172], [107.085709, 27300.529297], [109.101448, 17496.769531], [112.087029, 3702.502197], [114.055382, 3532.386475], [114.102798, 397207.625], [114.127724, 11327.275391], [117.07, 3704.281982], [119.085701, 18561.083984], [121.064873, 4695.923828], [121.101303, 31448.480469], [123.080177, 3918.150391], [123.116493, 5271.083008], [126.102493, 7890.787109], [128.118179, 6738.714844], [130.064972, 5341.870117], [131.085114, 7443.590332], [131.119659, 3650.70166], [131.129059, 15272.123047], [132.065536, 143867.140625], [132.075699, 5151.256348], [133.06929, 23829.673828], [133.101257, 20673.099609], [134.104172, 4782.356445], [135.116623, 27452.570312], [137.094543, 3353.345703], [138.091537, 4019.063232], [143.085312, 5342.766602], [144.080566, 13491.848633], [144.1129, 46013.027344], [145.101151, 16706.996094], [147.11673, 23569.585938], [148.120102, 5978.49707], [149.096481, 3391.351562], [149.132278, 23026.958984], [153.065765, 4238.437012], [156.063797, 4241.141602], [157.101303, 8909.90918], [158.08107, 32933.207031], [159.067459, 4865.89209], [159.083221, 4611.63916], [159.116638, 24765.455078], [160.074982, 7191.367676], [160.120361, 3691.209473], [161.13179, 23941.015625], [162.135773, 5469.766602], [163.111252, 9651.757812], [163.147583, 10485.018555], [164.151688, 4266.370605], [169.099472, 3369.00708], [171.116058, 4854.781738], [173.131851, 9460.493164], [174.090912, 25086.6875], [175.0952, 3393.739014], [175.110809, 3325.900879], [175.148087, 7474.167969], [176.151306, 4900.660156], [177.126984, 25190.960938], [178.131592, 4232.088379], [185.131927, 7942.6875], [187.147812, 10864.155273], [189.135117, 8176.414062], [189.163101, 7404.657227], [191.143356, 5885.036621], [199.147842, 5656.557617], [201.163406, 9617.142578], [211.148254, 7816.611328], [213.163452, 9222.870117], [215.179306, 6957.152832], [216.183151, 3584.729004], [217.195953, 3432.722168], [225.161041, 3765.207764], [227.179306, 4636.589844], [229.1577, 4455.084473], [229.195679, 3397.101318], [230.161774, 3994.746338], [238.143524, 3661.152344], [241.195343, 7274.531738], [321.256805, 4325.119141], [322.260559, 8317.026367], [323.273926, 6227.544434], [339.267944, 4509.626465], [340.270569, 13181.257812], [341.224915, 3395.574219], [341.282593, 3873.268555], [351.267181, 3960.795654], [368.299835, 3821.638916], [379.116302, 3542.304443], [383.155243, 4980.707031], [384.160767, 10078.964844], [415.30191, 13103.970703], [416.313751, 4064.003662], [431.325348, 26319.410156], [443.328125, 7981.768555], [453.311005, 5698.629883], [459.360199, 5832.387207], [471.32019, 9293.638672], [487.38858, 203048.8125], [489.329651, 5639.300293], [500.346832, 4225.869629], [529.411194, 7805.00293], [546.355591, 333865.875], [546.43573, 716694.6875], [547.426819, 8851.59668]], "ms2_explained_intensity": 0.6335}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "546.437000", "EXACTMASS": "545.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55N5O3/c1-20(6-11-27(37)35-19-28(38)39)24-9-10-25-23-8-7-21-18-22(36-29(33)34-17-5-4-16-32)12-14-30(21,2)26(23)13-15-31(24,25)3/h20-26H,4-19,32H2,1-3H3,(H,35,37)(H,38,39)(H3,33,34,36)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357950", "EXTRACTSCAN": "862", "SCANS": "522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "522", "INCHIAUX": "KHCHTBMJFMXXAF-VRHICHGHSA-N", "FORMULA": "C31H55N5O3", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-01ot-3900270000-950d38363e182b56309a"}, "peaks": [[54.154209, 116568.867188], [55.029869, 27374.216797], [55.055012, 33631.613281], [60.056358, 47957.296875], [60.7118, 43124.058594], [60.715149, 347203.09375], [67.054901, 53996.414062], [72.081497, 1384373.375], [72.08567, 48081.753906], [76.039963, 113164.296875], [79.05442, 38611.761719], [81.07048, 105467.804688], [91.054817, 29831.052734], [92.552269, 130662.46875], [93.070343, 83937.960938], [95.085876, 106410.460938], [97.076508, 538756.3125], [105.070168, 68250.71875], [107.085793, 139883.421875], [109.101463, 100168.726562], [112.087357, 21878.021484], [114.102791, 5445716.0], [119.08577, 58387.964844], [121.101013, 111277.945312], [123.116798, 41916.066406], [127.782509, 21120.896484], [131.08577, 35492.230469], [131.129227, 37638.441406], [133.100784, 71013.015625], [135.116898, 137519.96875], [144.0802, 32233.474609], [145.101074, 46083.285156], [147.116684, 85582.234375], [149.132507, 123922.328125], [150.577835, 23195.986328], [151.111603, 23002.613281], [157.101547, 31089.21875], [158.081161, 53873.304688], [159.116394, 74643.882812], [161.132172, 69522.445312], [163.11171, 50489.796875], [163.148163, 63157.703125], [167.00267, 21078.945312], [172.097031, 22438.466797], [173.132355, 44543.46875], [174.091599, 31006.558594], [175.148346, 51122.429688], [177.127182, 129310.328125], [185.13176, 19203.029297], [187.148178, 39616.753906], [189.163193, 42008.902344], [191.143265, 49551.605469], [201.163345, 20292.478516], [213.163895, 36254.617188], [215.179642, 33114.152344], [217.19429, 37517.71875], [227.179092, 22855.251953], [229.195404, 21594.160156], [252.157883, 22074.257812], [323.273254, 69718.703125], [339.427368, 24933.580078], [341.28418, 44587.988281], [487.332764, 35800.445312], [487.38858, 2240970.75], [511.035431, 21520.880859], [529.408936, 33699.417969], [546.437195, 6445714.0]], "ms2_explained_intensity": 0.5555}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "546.437000", "EXACTMASS": "545.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55N5O3/c1-20(6-11-27(37)36-19-28(38)39)24-9-10-25-23-8-7-21-18-22(34-16-4-5-17-35-29(32)33)12-14-30(21,2)26(23)13-15-31(24,25)3/h20-26,34H,4-19H2,1-3H3,(H,36,37)(H,38,39)(H4,32,33,35)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357951", "EXTRACTSCAN": "863", "SCANS": "523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "523", "INCHIAUX": "JMJNDLKMOPTPRM-VRHICHGHSA-N", "FORMULA": "C31H55N5O3", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-3900170000-ce9f348ba09d7557bed3"}, "peaks": [[53.03931, 2820.36499], [54.151878, 3551.788574], [54.154179, 11813.689453], [60.056511, 3913.848633], [60.706379, 13837.008789], [60.71508, 37831.140625], [67.054863, 6950.487793], [68.04995, 11119.199219], [68.372887, 2751.003662], [70.065804, 6403.646484], [71.682449, 2797.511719], [72.081467, 113778.015625], [76.040024, 36995.421875], [79.054749, 8640.679688], [81.070473, 20578.509766], [83.086098, 7389.418945], [84.08149, 16905.490234], [85.06543, 7489.233398], [86.060577, 63337.636719], [86.097076, 5409.341309], [87.063873, 6248.807617], [91.054657, 10565.713867], [92.548729, 8442.177734], [93.070343, 20710.101562], [95.060829, 4369.919922], [95.085793, 24453.496094], [97.076393, 42455.359375], [100.40329, 3076.775635], [105.070168, 43947.277344], [106.073227, 5387.826172], [107.085709, 27300.529297], [109.101448, 17496.769531], [112.087029, 3702.502197], [114.055382, 3532.386475], [114.102798, 397207.625], [114.127724, 11327.275391], [117.07, 3704.281982], [119.085701, 18561.083984], [121.064873, 4695.923828], [121.101303, 31448.480469], [123.080177, 3918.150391], [123.116493, 5271.083008], [126.102493, 7890.787109], [128.118179, 6738.714844], [130.064972, 5341.870117], [131.085114, 7443.590332], [131.119659, 3650.70166], [131.129059, 15272.123047], [132.065536, 143867.140625], [132.075699, 5151.256348], [133.06929, 23829.673828], [133.101257, 20673.099609], [134.104172, 4782.356445], [135.116623, 27452.570312], [137.094543, 3353.345703], [138.091537, 4019.063232], [143.085312, 5342.766602], [144.080566, 13491.848633], [144.1129, 46013.027344], [145.101151, 16706.996094], [147.11673, 23569.585938], [148.120102, 5978.49707], [149.096481, 3391.351562], [149.132278, 23026.958984], [153.065765, 4238.437012], [156.063797, 4241.141602], [157.101303, 8909.90918], [158.08107, 32933.207031], [159.067459, 4865.89209], [159.083221, 4611.63916], [159.116638, 24765.455078], [160.074982, 7191.367676], [160.120361, 3691.209473], [161.13179, 23941.015625], [162.135773, 5469.766602], [163.111252, 9651.757812], [163.147583, 10485.018555], [164.151688, 4266.370605], [169.099472, 3369.00708], [171.116058, 4854.781738], [173.131851, 9460.493164], [174.090912, 25086.6875], [175.0952, 3393.739014], [175.110809, 3325.900879], [175.148087, 7474.167969], [176.151306, 4900.660156], [177.126984, 25190.960938], [178.131592, 4232.088379], [185.131927, 7942.6875], [187.147812, 10864.155273], [189.135117, 8176.414062], [189.163101, 7404.657227], [191.143356, 5885.036621], [199.147842, 5656.557617], [201.163406, 9617.142578], [211.148254, 7816.611328], [213.163452, 9222.870117], [215.179306, 6957.152832], [216.183151, 3584.729004], [217.195953, 3432.722168], [225.161041, 3765.207764], [227.179306, 4636.589844], [229.1577, 4455.084473], [229.195679, 3397.101318], [230.161774, 3994.746338], [238.143524, 3661.152344], [241.195343, 7274.531738], [321.256805, 4325.119141], [322.260559, 8317.026367], [323.273926, 6227.544434], [339.267944, 4509.626465], [340.270569, 13181.257812], [341.224915, 3395.574219], [341.282593, 3873.268555], [351.267181, 3960.795654], [368.299835, 3821.638916], [379.116302, 3542.304443], [383.155243, 4980.707031], [384.160767, 10078.964844], [415.30191, 13103.970703], [416.313751, 4064.003662], [431.325348, 26319.410156], [443.328125, 7981.768555], [453.311005, 5698.629883], [459.360199, 5832.387207], [471.32019, 9293.638672], [487.38858, 203048.8125], [489.329651, 5639.300293], [500.346832, 4225.869629], [529.411194, 7805.00293], [546.355591, 333865.875], [546.43573, 716694.6875], [547.426819, 8851.59668]], "ms2_explained_intensity": 0.6335}, {"metadata": {"COMPOUND_NAME": "Agmatine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "546.437000", "EXACTMASS": "545.43", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55N5O3/c1-20(6-11-27(37)36-19-28(38)39)24-9-10-25-23-8-7-21-18-22(34-16-4-5-17-35-29(32)33)12-14-30(21,2)26(23)13-15-31(24,25)3/h20-26,34H,4-19H2,1-3H3,(H,36,37)(H,38,39)(H4,32,33,35)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357952", "EXTRACTSCAN": "864", "SCANS": "524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "524", "INCHIAUX": "JMJNDLKMOPTPRM-VRHICHGHSA-N", "FORMULA": "C31H55N5O3", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-01ot-3900270000-950d38363e182b56309a"}, "peaks": [[54.154209, 116568.867188], [55.029869, 27374.216797], [55.055012, 33631.613281], [60.056358, 47957.296875], [60.7118, 43124.058594], [60.715149, 347203.09375], [67.054901, 53996.414062], [72.081497, 1384373.375], [72.08567, 48081.753906], [76.039963, 113164.296875], [79.05442, 38611.761719], [81.07048, 105467.804688], [91.054817, 29831.052734], [92.552269, 130662.46875], [93.070343, 83937.960938], [95.085876, 106410.460938], [97.076508, 538756.3125], [105.070168, 68250.71875], [107.085793, 139883.421875], [109.101463, 100168.726562], [112.087357, 21878.021484], [114.102791, 5445716.0], [119.08577, 58387.964844], [121.101013, 111277.945312], [123.116798, 41916.066406], [127.782509, 21120.896484], [131.08577, 35492.230469], [131.129227, 37638.441406], [133.100784, 71013.015625], [135.116898, 137519.96875], [144.0802, 32233.474609], [145.101074, 46083.285156], [147.116684, 85582.234375], [149.132507, 123922.328125], [150.577835, 23195.986328], [151.111603, 23002.613281], [157.101547, 31089.21875], [158.081161, 53873.304688], [159.116394, 74643.882812], [161.132172, 69522.445312], [163.11171, 50489.796875], [163.148163, 63157.703125], [167.00267, 21078.945312], [172.097031, 22438.466797], [173.132355, 44543.46875], [174.091599, 31006.558594], [175.148346, 51122.429688], [177.127182, 129310.328125], [185.13176, 19203.029297], [187.148178, 39616.753906], [189.163193, 42008.902344], [191.143265, 49551.605469], [201.163345, 20292.478516], [213.163895, 36254.617188], [215.179642, 33114.152344], [217.19429, 37517.71875], [227.179092, 22855.251953], [229.195404, 21594.160156], [252.157883, 22074.257812], [323.273254, 69718.703125], [339.427368, 24933.580078], [341.28418, 44587.988281], [487.332764, 35800.445312], [487.38858, 2240970.75], [511.035431, 21520.880859], [529.408936, 33699.417969], [546.437195, 6445714.0]], "ms2_explained_intensity": 0.5555}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.406000", "EXACTMASS": "591.4", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N5O6/c1-18(4-9-26(37)34-17-27(38)39)22-7-8-23-21-6-5-19-16-20(35-29(33)36-42-15-12-25(32)28(40)41)10-13-30(19,2)24(21)11-14-31(22,23)3/h18-25H,4-17,32H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H3,33,35,36)/t18-,19-,20?,21+,22-,23+,24+,25+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357953", "EXTRACTSCAN": "865", "SCANS": "525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "525", "INCHIAUX": "UGXLWLIJKUHKKM-QVTWQCINSA-N", "FORMULA": "C31H53N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01r6-2900040000-00b8ee9d7184abc10f13"}, "peaks": [[56.050282, 42113.273438], [58.040741, 34095.195312], [65.822853, 175752.28125], [67.054909, 40896.859375], [70.435547, 19501.332031], [72.04509, 333540.75], [74.060722, 29239.234375], [76.039993, 114313.671875], [76.046959, 31301.746094], [76.051193, 510921.46875], [79.054733, 27823.630859], [81.070488, 142123.984375], [83.086189, 34123.332031], [86.287277, 20688.695312], [90.931084, 20582.419922], [91.054619, 44025.058594], [91.692322, 19049.244141], [92.547752, 45547.023438], [92.554008, 75020.625], [93.07048, 107711.171875], [95.086067, 185372.609375], [102.055138, 62907.527344], [105.070236, 71216.78125], [107.08596, 147494.453125], [109.101387, 123221.6875], [116.082062, 63926.859375], [118.043312, 25424.503906], [118.04998, 1050604.125], [119.085922, 99806.9375], [120.06572, 31791.113281], [121.101334, 159608.046875], [123.117058, 42405.140625], [131.084808, 31061.5], [131.093369, 32523.6875], [133.101059, 95666.710938], [135.116531, 183026.84375], [143.085434, 37057.726562], [145.101089, 83729.335938], [147.116989, 109787.3125], [149.096268, 25579.599609], [149.132263, 150628.546875], [151.111908, 53185.148438], [157.101364, 26554.074219], [158.081116, 44532.160156], [158.882874, 27140.052734], [159.087494, 63540.253906], [159.116043, 122694.984375], [160.061462, 58213.0], [160.071487, 2753332.0], [161.132339, 97203.992188], [163.111511, 65349.199219], [163.147919, 84686.242188], [173.13237, 43352.042969], [175.148148, 47371.410156], [177.081955, 24198.474609], [177.086655, 20710.097656], [177.098007, 1173686.125], [177.126297, 153024.609375], [177.164001, 25998.175781], [185.131577, 33636.148438], [187.147858, 75925.53125], [189.163788, 48247.144531], [191.143539, 39081.894531], [201.163818, 28570.664062], [213.163284, 70825.507812], [215.179932, 26836.582031], [227.179184, 53416.84375], [229.195206, 24001.115234], [241.195114, 41175.40625], [245.188873, 28800.335938], [323.269531, 110230.023438], [341.283905, 88486.96875], [416.315857, 33123.90625], [471.357269, 423533.09375], [517.363342, 65387.328125], [592.406006, 3367835.75], [592.505066, 55072.261719]], "ms2_explained_intensity": 0.7186}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.406000", "EXACTMASS": "591.4", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N5O6/c1-18(4-9-26(37)34-17-27(38)39)22-7-8-23-21-6-5-19-16-20(35-29(33)36-42-15-12-25(32)28(40)41)10-13-30(19,2)24(21)11-14-31(22,23)3/h18-25H,4-17,32H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H3,33,35,36)/t18-,19-,20?,21+,22-,23+,24+,25+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357954", "EXTRACTSCAN": "866", "SCANS": "526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "526", "INCHIAUX": "UGXLWLIJKUHKKM-QVTWQCINSA-N", "FORMULA": "C31H53N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01ox-2900040000-6392e024b84650e00570"}, "peaks": [[52.372681, 19636.847656], [55.054932, 16103.695312], [56.050049, 33467.152344], [57.572689, 10498.037109], [58.04055, 27949.96875], [60.05637, 24324.751953], [63.656651, 9912.618164], [65.665962, 11761.557617], [65.818977, 19270.148438], [65.822723, 145301.9375], [66.198219, 9681.87793], [67.054817, 41323.402344], [69.070229, 14293.24707], [72.045143, 219329.65625], [73.890617, 10907.460938], [74.060417, 21206.664062], [76.039978, 121837.414062], [76.051201, 286960.84375], [77.545372, 9829.170898], [79.054642, 16318.504883], [81.070427, 84192.640625], [83.085991, 15693.583008], [87.893822, 12204.449219], [91.054314, 14150.791992], [92.553429, 74690.726562], [93.07045, 82230.546875], [95.085991, 119443.734375], [102.055054, 42930.839844], [105.070183, 81820.984375], [107.085823, 118951.476562], [109.10154, 80450.53125], [111.080452, 14318.954102], [116.081833, 52391.394531], [118.04998, 816853.5625], [118.062309, 16222.913086], [119.08567, 62435.0], [120.06559, 36437.902344], [120.326973, 11806.383789], [121.101257, 121298.257812], [123.116753, 28870.455078], [131.085327, 40730.046875], [131.093597, 15731.724609], [133.101105, 96772.234375], [135.116592, 157429.625], [135.580521, 10850.707031], [144.080383, 24848.314453], [145.100937, 83907.039062], [147.116776, 98491.164062], [149.09581, 17882.955078], [149.132156, 105242.648438], [157.100739, 33018.101562], [158.080994, 41492.335938], [159.087448, 21950.623047], [159.116486, 97299.304688], [160.071411, 2123688.25], [161.13205, 61793.398438], [163.111053, 53312.40625], [163.147919, 58302.738281], [165.127838, 18246.728516], [171.116867, 21144.138672], [172.097092, 15890.242188], [173.132339, 38919.78125], [174.091461, 17160.09375], [175.147873, 38705.941406], [177.081894, 18184.771484], [177.097961, 664524.4375], [177.126328, 85156.617188], [177.162918, 24231.792969], [184.097305, 14601.480469], [185.132477, 37955.113281], [187.147675, 38031.796875], [189.163681, 40103.160156], [191.142929, 19685.566406], [199.14682, 26746.873047], [201.162994, 32515.833984], [203.17923, 25268.058594], [213.164047, 46047.933594], [215.179398, 37071.105469], [217.194443, 25519.302734], [227.179276, 44665.015625], [231.173157, 26884.169922], [241.195541, 23722.328125], [245.191193, 18307.025391], [251.915817, 12653.700195], [302.810577, 11563.97168], [323.272583, 89646.882812], [338.257172, 15209.636719], [341.282104, 69564.328125], [394.060364, 14766.977539], [396.333069, 12454.825195], [398.304901, 15122.12207], [416.314575, 23968.732422], [471.357666, 355113.28125], [517.36554, 75486.375], [532.346741, 21850.242188], [533.351196, 16270.104492], [592.406311, 2661663.25], [593.405762, 20762.154297]], "ms2_explained_intensity": 0.6931}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.406000", "EXACTMASS": "591.4", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N5O6/c1-18(4-9-26(37)34-17-27(38)39)22-7-8-23-21-6-5-19-16-20(35-25(28(40)41)12-15-42-36-29(32)33)10-13-30(19,2)24(21)11-14-31(22,23)3/h18-25,35H,4-17H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H4,32,33,36)/t18-,19-,20?,21+,22-,23+,24+,25+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357955", "EXTRACTSCAN": "867", "SCANS": "527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "527", "INCHIAUX": "CTPTZKYUKYTQLY-QVTWQCINSA-N", "FORMULA": "C31H53N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01r6-2900040000-00b8ee9d7184abc10f13"}, "peaks": [[56.050282, 42113.273438], [58.040741, 34095.195312], [65.822853, 175752.28125], [67.054909, 40896.859375], [70.435547, 19501.332031], [72.04509, 333540.75], [74.060722, 29239.234375], [76.039993, 114313.671875], [76.046959, 31301.746094], [76.051193, 510921.46875], [79.054733, 27823.630859], [81.070488, 142123.984375], [83.086189, 34123.332031], [86.287277, 20688.695312], [90.931084, 20582.419922], [91.054619, 44025.058594], [91.692322, 19049.244141], [92.547752, 45547.023438], [92.554008, 75020.625], [93.07048, 107711.171875], [95.086067, 185372.609375], [102.055138, 62907.527344], [105.070236, 71216.78125], [107.08596, 147494.453125], [109.101387, 123221.6875], [116.082062, 63926.859375], [118.043312, 25424.503906], [118.04998, 1050604.125], [119.085922, 99806.9375], [120.06572, 31791.113281], [121.101334, 159608.046875], [123.117058, 42405.140625], [131.084808, 31061.5], [131.093369, 32523.6875], [133.101059, 95666.710938], [135.116531, 183026.84375], [143.085434, 37057.726562], [145.101089, 83729.335938], [147.116989, 109787.3125], [149.096268, 25579.599609], [149.132263, 150628.546875], [151.111908, 53185.148438], [157.101364, 26554.074219], [158.081116, 44532.160156], [158.882874, 27140.052734], [159.087494, 63540.253906], [159.116043, 122694.984375], [160.061462, 58213.0], [160.071487, 2753332.0], [161.132339, 97203.992188], [163.111511, 65349.199219], [163.147919, 84686.242188], [173.13237, 43352.042969], [175.148148, 47371.410156], [177.081955, 24198.474609], [177.086655, 20710.097656], [177.098007, 1173686.125], [177.126297, 153024.609375], [177.164001, 25998.175781], [185.131577, 33636.148438], [187.147858, 75925.53125], [189.163788, 48247.144531], [191.143539, 39081.894531], [201.163818, 28570.664062], [213.163284, 70825.507812], [215.179932, 26836.582031], [227.179184, 53416.84375], [229.195206, 24001.115234], [241.195114, 41175.40625], [245.188873, 28800.335938], [323.269531, 110230.023438], [341.283905, 88486.96875], [416.315857, 33123.90625], [471.357269, 423533.09375], [517.363342, 65387.328125], [592.406006, 3367835.75], [592.505066, 55072.261719]], "ms2_explained_intensity": 0.7186}, {"metadata": {"COMPOUND_NAME": "Canavanine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.406000", "EXACTMASS": "591.4", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N5O6/c1-18(4-9-26(37)34-17-27(38)39)22-7-8-23-21-6-5-19-16-20(35-25(28(40)41)12-15-42-36-29(32)33)10-13-30(19,2)24(21)11-14-31(22,23)3/h18-25,35H,4-17H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H4,32,33,36)/t18-,19-,20?,21+,22-,23+,24+,25+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357956", "EXTRACTSCAN": "868", "SCANS": "528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "528", "INCHIAUX": "CTPTZKYUKYTQLY-QVTWQCINSA-N", "FORMULA": "C31H53N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01ox-2900040000-6392e024b84650e00570"}, "peaks": [[52.372681, 19636.847656], [55.054932, 16103.695312], [56.050049, 33467.152344], [57.572689, 10498.037109], [58.04055, 27949.96875], [60.05637, 24324.751953], [63.656651, 9912.618164], [65.665962, 11761.557617], [65.818977, 19270.148438], [65.822723, 145301.9375], [66.198219, 9681.87793], [67.054817, 41323.402344], [69.070229, 14293.24707], [72.045143, 219329.65625], [73.890617, 10907.460938], [74.060417, 21206.664062], [76.039978, 121837.414062], [76.051201, 286960.84375], [77.545372, 9829.170898], [79.054642, 16318.504883], [81.070427, 84192.640625], [83.085991, 15693.583008], [87.893822, 12204.449219], [91.054314, 14150.791992], [92.553429, 74690.726562], [93.07045, 82230.546875], [95.085991, 119443.734375], [102.055054, 42930.839844], [105.070183, 81820.984375], [107.085823, 118951.476562], [109.10154, 80450.53125], [111.080452, 14318.954102], [116.081833, 52391.394531], [118.04998, 816853.5625], [118.062309, 16222.913086], [119.08567, 62435.0], [120.06559, 36437.902344], [120.326973, 11806.383789], [121.101257, 121298.257812], [123.116753, 28870.455078], [131.085327, 40730.046875], [131.093597, 15731.724609], [133.101105, 96772.234375], [135.116592, 157429.625], [135.580521, 10850.707031], [144.080383, 24848.314453], [145.100937, 83907.039062], [147.116776, 98491.164062], [149.09581, 17882.955078], [149.132156, 105242.648438], [157.100739, 33018.101562], [158.080994, 41492.335938], [159.087448, 21950.623047], [159.116486, 97299.304688], [160.071411, 2123688.25], [161.13205, 61793.398438], [163.111053, 53312.40625], [163.147919, 58302.738281], [165.127838, 18246.728516], [171.116867, 21144.138672], [172.097092, 15890.242188], [173.132339, 38919.78125], [174.091461, 17160.09375], [175.147873, 38705.941406], [177.081894, 18184.771484], [177.097961, 664524.4375], [177.126328, 85156.617188], [177.162918, 24231.792969], [184.097305, 14601.480469], [185.132477, 37955.113281], [187.147675, 38031.796875], [189.163681, 40103.160156], [191.142929, 19685.566406], [199.14682, 26746.873047], [201.162994, 32515.833984], [203.17923, 25268.058594], [213.164047, 46047.933594], [215.179398, 37071.105469], [217.194443, 25519.302734], [227.179276, 44665.015625], [231.173157, 26884.169922], [241.195541, 23722.328125], [245.191193, 18307.025391], [251.915817, 12653.700195], [302.810577, 11563.97168], [323.272583, 89646.882812], [338.257172, 15209.636719], [341.282104, 69564.328125], [394.060364, 14766.977539], [396.333069, 12454.825195], [398.304901, 15122.12207], [416.314575, 23968.732422], [471.357666, 355113.28125], [517.36554, 75486.375], [532.346741, 21850.242188], [533.351196, 16270.104492], [592.406311, 2661663.25], [593.405762, 20762.154297]], "ms2_explained_intensity": 0.6931}, {"metadata": {"COMPOUND_NAME": "Dopamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.394000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(4-11-31(39)36-20-32(40)41)26-8-9-27-25-7-6-23-19-24(35-17-14-22-5-10-29(37)30(38)18-22)12-15-33(23,2)28(25)13-16-34(26,27)3/h5,10,18,21,23-28,35,37-38H,4,6-9,11-17,19-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357957", "EXTRACTSCAN": "869", "SCANS": "529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "529", "FORMULA": "C34H52N2O5", "INCHIAUX": "JEZCMIUOFFLQBG-AUYOZAAXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-014i-2910050000-57641e30e1a45b0c7e82"}, "peaks": [[55.054932, 54594.042969], [58.08506, 15453.642578], [63.095249, 13610.904297], [63.262249, 56690.121094], [63.265911, 485949.78125], [67.055023, 122287.742188], [68.40229, 14109.614258], [69.070457, 41332.695312], [76.039917, 453446.78125], [79.054764, 91522.5], [81.066071, 30530.398438], [81.070473, 368841.375], [83.049332, 20475.912109], [83.086273, 86409.695312], [85.065033, 27724.576172], [91.05471, 377296.59375], [92.550087, 124546.304688], [92.556259, 37281.367188], [93.070312, 328787.5], [95.085983, 511553.03125], [95.092171, 25022.603516], [97.101486, 35330.597656], [105.070251, 257239.640625], [107.04921, 30678.136719], [107.085793, 561820.875], [109.065002, 77144.851562], [109.101486, 341051.15625], [111.080498, 51426.011719], [112.075996, 53558.769531], [112.658661, 16479.261719], [117.070068, 41296.308594], [119.049301, 258213.4375], [119.085571, 244565.9375], [121.065338, 25477.980469], [121.101273, 507463.15625], [123.080513, 43955.863281], [123.116783, 140969.9375], [125.096169, 27309.869141], [131.085342, 150872.046875], [133.091324, 23289.890625], [133.101151, 407227.09375], [135.043716, 50065.765625], [135.080261, 44529.039062], [135.106247, 18105.046875], [135.116684, 574036.625], [135.127304, 21284.863281], [136.047516, 27618.189453], [137.059555, 4348989.0], [137.095215, 38728.984375], [137.132446, 30853.197266], [138.091019, 41466.554688], [142.345703, 27134.320312], [143.085373, 65498.765625], [143.928864, 18503.480469], [144.080811, 28482.109375], [145.101089, 259573.78125], [147.116623, 296524.4375], [149.095963, 64197.125], [149.132324, 435033.25], [151.111786, 123297.992188], [151.543167, 17227.210938], [152.070572, 75621.570312], [154.07341, 31795.759766], [154.086075, 846577.0625], [157.101334, 92766.851562], [158.080887, 193535.515625], [159.116745, 367683.46875], [159.129074, 33833.324219], [161.094772, 17179.412109], [161.132339, 291707.6875], [163.111557, 177246.765625], [163.147873, 230956.625], [165.127335, 59539.867188], [171.116394, 76571.609375], [172.096542, 51157.078125], [173.132248, 196505.671875], [174.05542, 22927.898438], [175.112381, 25367.951172], [175.147675, 185107.6875], [177.12706, 509781.75], [177.162292, 87742.351562], [179.14325, 24936.435547], [184.097275, 35845.84375], [185.13176, 88141.015625], [186.113022, 35559.417969], [187.1483, 184819.4375], [189.127792, 21870.447266], [189.163437, 127516.210938], [191.142365, 113321.046875], [198.111115, 19200.929688], [199.147873, 99633.820312], [201.163712, 133995.359375], [202.085571, 23019.433594], [203.142868, 22733.498047], [203.179276, 120477.03125], [205.158401, 59425.320312], [212.128494, 20178.125], [213.163361, 156059.4375], [215.180008, 93685.554688], [217.159271, 47612.285156], [217.195435, 93367.265625], [219.174713, 37067.628906], [226.1436, 26295.861328], [227.178406, 132784.53125], [227.272812, 19192.796875], [229.194946, 46066.5], [231.174896, 62998.96875], [231.209305, 27187.955078], [233.188416, 24092.601562], [238.142807, 43683.117188], [240.159561, 37340.230469], [241.194672, 128507.789062], [243.211212, 50697.164062], [245.190491, 52839.007812], [252.159073, 57208.226562], [254.176407, 20677.935547], [259.205597, 32552.673828], [264.050049, 22483.59375], [266.174408, 29837.447266], [275.174866, 20785.242188], [306.206055, 21256.482422], [308.217834, 20736.78125], [323.272797, 389677.03125], [341.28299, 296025.78125], [342.28537, 21760.572266], [385.957672, 22304.238281], [416.315094, 163374.09375], [433.342255, 142948.265625], [445.342651, 31457.259766], [494.362396, 43146.761719], [548.144409, 21942.136719], [569.297729, 47977.785156], [569.394165, 8724373.0], [570.400635, 127085.0625]], "ms2_explained_intensity": 0.6515}, {"metadata": {"COMPOUND_NAME": "Dopamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "569.394000", "EXACTMASS": "568.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O5/c1-21(4-11-31(39)36-20-32(40)41)26-8-9-27-25-7-6-23-19-24(35-17-14-22-5-10-29(37)30(38)18-22)12-15-33(23,2)28(25)13-16-34(26,27)3/h5,10,18,21,23-28,35,37-38H,4,6-9,11-17,19-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357958", "EXTRACTSCAN": "870", "SCANS": "530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "530", "FORMULA": "C34H52N2O5", "INCHIAUX": "JEZCMIUOFFLQBG-AUYOZAAXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-014r-1910040000-7df2bc92affae01356cb"}, "peaks": [[52.849339, 11970.126953], [55.054932, 28642.105469], [57.157249, 10516.000977], [63.262169, 42716.539062], [63.265869, 283363.625], [67.054947, 93767.976562], [69.070473, 21710.505859], [76.036247, 21973.125], [76.040024, 312729.34375], [79.054932, 68395.125], [81.070457, 269060.5625], [82.759453, 14916.231445], [83.086029, 70029.070312], [85.06514, 31036.65625], [89.291107, 13435.805664], [91.054718, 296430.3125], [92.550468, 100643.90625], [93.070381, 187526.03125], [95.08036, 27109.3125], [95.085938, 323541.1875], [97.065224, 17842.457031], [97.101707, 22035.195312], [104.001732, 13092.930664], [105.070152, 196681.859375], [107.085823, 367219.46875], [109.064583, 40840.417969], [109.101387, 234782.703125], [111.117012, 15929.402344], [112.0756, 20850.078125], [117.069801, 13572.948242], [119.049301, 256849.046875], [119.085579, 187908.078125], [121.06498, 52582.207031], [121.10128, 401163.28125], [121.110077, 18776.253906], [123.080772, 29358.1875], [123.117104, 70757.5], [125.096024, 23012.074219], [130.065598, 23128.525391], [131.085358, 105233.054688], [133.10112, 249960.640625], [135.080643, 28592.619141], [135.116684, 358458.6875], [137.059555, 4155089.5], [137.094772, 28146.175781], [137.132004, 25349.333984], [138.091553, 30541.193359], [139.112289, 19293.076172], [142.345291, 13917.676758], [143.085541, 40648.070312], [143.994232, 14929.699219], [144.080353, 28095.912109], [145.101074, 184954.09375], [147.116745, 231978.734375], [149.096039, 33223.203125], [149.13237, 276952.25], [151.111435, 73483.554688], [154.086044, 948339.375], [157.101334, 48093.117188], [158.081024, 153728.25], [158.093658, 23522.394531], [159.116699, 279329.5625], [161.132263, 217640.640625], [161.144653, 21358.039062], [163.111343, 144019.953125], [163.147919, 169500.125], [165.127457, 49532.6875], [171.116943, 86500.742188], [172.097198, 33942.875], [173.132462, 125680.148438], [174.091019, 31209.935547], [175.110992, 23514.113281], [175.147552, 131014.421875], [177.127151, 342230.625], [177.163498, 60541.476562], [179.142899, 33105.847656], [184.097488, 24879.958984], [185.132446, 66071.171875], [186.111923, 23128.792969], [187.14827, 128152.492188], [189.163422, 95002.1875], [191.142563, 123786.25], [197.133331, 18381.765625], [199.147537, 63213.371094], [200.128937, 15062.542969], [201.163376, 74144.429688], [202.086746, 26818.417969], [203.179749, 105303.21875], [205.158432, 54619.027344], [211.148621, 23188.255859], [212.127258, 23367.689453], [213.163177, 139143.25], [215.178848, 71404.039062], [217.159592, 34154.234375], [217.195114, 54201.351562], [219.173416, 29367.996094], [226.143692, 23702.613281], [227.179016, 114335.578125], [229.194824, 29933.572266], [231.174271, 51312.449219], [233.189819, 18687.259766], [238.142685, 24929.091797], [240.160461, 38258.546875], [241.195053, 80076.984375], [243.210938, 30051.847656], [245.18959, 28929.09375], [252.160049, 61696.835938], [253.192154, 19765.652344], [259.205902, 40296.664062], [266.17511, 15762.900391], [267.21106, 27037.101562], [299.274017, 18759.089844], [319.153412, 24770.298828], [323.27243, 256570.734375], [341.283356, 247985.328125], [379.134216, 17892.142578], [416.316071, 141310.71875], [445.340118, 20589.835938], [491.145905, 15240.008789], [551.382874, 31498.375], [569.394836, 5029935.5]], "ms2_explained_intensity": 0.7211}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.380000", "EXACTMASS": "518.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357959", "EXTRACTSCAN": "871", "SCANS": "531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "531", "FORMULA": "C30H50N2O5", "INCHIAUX": "AJGMALLWSBMMPP-XVWPNRGDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014i-2922230000-91306c51fbfe5d9251a5"}, "peaks": [[51.027451, 2930.960205], [55.05497, 6981.42041], [55.707249, 3219.406006], [57.44434, 3006.49707], [57.708179, 4510.32373], [57.710251, 4186.310059], [57.712601, 6540.620117], [57.71571, 25334.736328], [64.79232, 2600.655029], [67.054848, 13212.263672], [69.070389, 5202.953613], [70.065933, 4644.141113], [72.044884, 14930.371094], [74.092903, 5364.936035], [74.097153, 128387.25], [74.101288, 2852.896729], [75.100281, 9043.129883], [76.039948, 38659.089844], [76.424973, 3051.847168], [79.054871, 8133.390625], [81.07045, 39656.515625], [82.073837, 3811.575439], [83.086021, 6710.807617], [85.064949, 7394.771484], [85.922852, 3163.965088], [86.060287, 7425.15625], [87.044434, 4299.424316], [88.039703, 9908.911133], [90.766029, 2891.53833], [91.054878, 9444.540039], [92.547623, 7473.967285], [92.553787, 15837.952148], [93.07032, 33343.238281], [95.085991, 43541.835938], [96.089088, 4716.871094], [99.044342, 21994.958984], [100.076027, 64132.386719], [101.060371, 6006.166992], [101.079163, 14542.496094], [103.08725, 3367.559082], [104.070732, 9784.191406], [105.070129, 42199.984375], [107.079231, 3308.52002], [107.085861, 52235.320312], [108.089142, 5279.623047], [109.064873, 6879.295898], [109.101402, 27500.232422], [110.105019, 2992.614746], [111.080513, 13481.355469], [111.722488, 2701.622803], [112.075981, 6405.820801], [112.440277, 2859.391602], [117.069794, 9786.083984], [119.085777, 45822.644531], [120.089104, 4059.820068], [121.093513, 3732.901611], [121.10141, 54397.011719], [123.080292, 12824.793945], [123.116821, 14094.179688], [125.060173, 4552.820312], [125.095879, 11557.988281], [127.075333, 4926.491699], [128.107391, 6176.110352], [129.069229, 5109.175781], [130.06517, 4256.894531], [131.085648, 28372.160156], [133.100952, 52081.722656], [134.904663, 3130.193359], [135.07991, 7463.586914], [135.116791, 61468.335938], [136.120239, 4858.11377], [137.095825, 12220.745117], [137.132019, 5016.404785], [139.075607, 5090.371094], [142.122101, 8660.899414], [143.07399, 5770.500488], [143.085205, 21106.785156], [144.068756, 4257.638184], [144.080658, 153877.21875], [144.092056, 8038.009766], [145.100983, 46995.195312], [147.079147, 4562.124512], [147.116669, 73408.820312], [148.12027, 7085.463379], [149.095657, 9529.865234], [149.132294, 34275.34375], [151.111404, 13377.853516], [153.090866, 8156.147949], [155.085236, 7176.404785], [156.065735, 6358.629395], [156.138199, 82608.117188], [157.101044, 28712.150391], [157.14151, 21534.074219], [158.081039, 35443.0625], [159.116623, 56759.375], [161.095428, 7911.412598], [161.107498, 5149.755371], [161.132355, 33133.011719], [163.111526, 29357.134766], [163.147766, 14227.453125], [165.127487, 3848.597656], [166.122421, 3574.515869], [167.106262, 3701.793213], [169.100739, 12871.893555], [170.153473, 11613.585938], [171.116379, 24528.689453], [171.156769, 5577.299805], [173.096344, 4290.326172], [173.132339, 27701.703125], [174.091187, 23129.185547], [175.111252, 22362.291016], [175.148163, 12616.658203], [177.112885, 4638.425293], [177.127213, 48062.433594], [182.15274, 4874.924316], [183.11644, 14134.34082], [183.156708, 3882.294434], [184.169174, 4385.200684], [185.132095, 27014.314453], [185.171677, 4434.779297], [187.112228, 4329.470703], [187.147705, 20118.923828], [189.126862, 23990.783203], [189.163284, 8922.52832], [191.14241, 9564.444336], [195.116806, 9153.235352], [195.137299, 9267.061523], [196.170517, 4281.630859], [197.132111, 24730.224609], [199.111206, 5436.714355], [199.148148, 22480.787109], [201.126877, 4456.533203], [201.163681, 9408.881836], [203.142685, 8783.723633], [207.137329, 8561.55957], [209.132202, 12737.085938], [210.184814, 7011.319336], [211.147751, 32898.496094], [213.128876, 6445.646973], [213.164215, 18642.550781], [215.142746, 10821.063477], [215.179214, 11325.169922], [217.15834, 8889.917969], [217.192627, 4377.937988], [221.131683, 4062.057373], [223.147934, 9081.543945], [224.199234, 6373.834961], [225.126648, 5935.717285], [225.163193, 14078.270508], [227.141907, 7240.171875], [227.178925, 12092.358398], [227.218307, 4118.604492], [229.158966, 6250.190918], [233.153519, 26543.726562], [235.168686, 6209.144043], [236.200546, 7163.421387], [237.163696, 7837.802734], [238.14296, 11538.316406], [239.142151, 4154.568359], [239.179398, 16802.177734], [243.138153, 3562.746826], [243.174088, 5888.507324], [247.168488, 10954.945312], [249.184723, 3694.358154], [250.215927, 13911.775391], [251.178131, 5836.400391], [252.16037, 9677.671875], [252.228485, 5152.135742], [253.157211, 5859.562988], [253.195114, 3750.150879], [255.173615, 4681.064941], [255.209885, 3999.266113], [261.18573, 5905.085449], [264.158478, 10550.394531], [273.221344, 5573.818848], [279.175293, 3973.931641], [293.225189, 8269.708008], [307.24292, 9467.291992], [311.237793, 6444.313477], [317.22522, 17728.945312], [325.216003, 3826.859619], [325.250977, 11532.666992], [329.24762, 4868.80957], [334.301636, 4619.02832], [335.236969, 72803.289062], [348.25235, 5071.55957], [353.201813, 5159.546387], [353.246704, 137185.4375], [357.278198, 3866.723145], [358.30777, 5473.378906], [371.257355, 56464.488281], [372.331329, 4644.913086], [382.274841, 9581.992188], [388.320831, 68664.320312], [389.269928, 3609.641602], [400.286926, 23735.625], [408.326569, 3904.873291], [410.267883, 23336.146484], [414.372742, 85071.710938], [415.376892, 50157.75], [416.333374, 3204.013184], [416.379089, 135390.65625], [418.293091, 5097.645996], [426.334839, 14558.386719], [428.278595, 65961.84375], [446.233093, 5628.974609], [446.290161, 61872.363281], [446.352631, 7312.543457], [457.416565, 8089.084473], [483.356445, 5177.789551], [493.414276, 10250.496094], [501.364014, 69208.460938], [517.436707, 6327.986328], [519.381165, 156480.75], [519.44043, 415520.625], [545.431335, 7073.390625]], "ms2_explained_intensity": 0.7785}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.379000", "EXACTMASS": "518.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357960", "EXTRACTSCAN": "872", "SCANS": "532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "532", "FORMULA": "C30H50N2O5", "INCHIAUX": "AJGMALLWSBMMPP-XVWPNRGDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0fxt-2932200000-ea30aca70d61796aea47"}, "peaks": [[51.989311, 3320.245117], [55.055099, 4484.453613], [57.70842, 5328.804199], [67.028374, 2760.702393], [67.054733, 4004.148438], [74.092918, 4716.471191], [74.097122, 104804.9375], [76.040047, 36768.472656], [77.395309, 2809.762939], [79.054787, 5837.462891], [81.070534, 21654.566406], [82.557327, 3356.430176], [83.086288, 4247.55957], [85.065224, 8864.408203], [91.054604, 10595.629883], [92.554001, 16498.988281], [93.070351, 25295.082031], [95.085861, 35371.550781], [97.064903, 7000.471191], [100.075958, 12890.666992], [105.070122, 31840.988281], [107.085709, 42520.570312], [109.064957, 8788.164062], [109.101601, 17605.794922], [110.097168, 3340.419678], [111.080551, 9829.451172], [112.076073, 7611.138184], [116.508492, 2944.443115], [117.069992, 4628.750488], [119.085648, 40999.878906], [121.064903, 4260.17041], [121.101311, 33432.773438], [123.08062, 20999.916016], [123.116577, 8717.007812], [125.059692, 9196.704102], [125.096283, 8171.694336], [128.10701, 3652.535156], [129.069916, 8155.869141], [131.085449, 27201.976562], [133.101318, 45349.390625], [135.079468, 4656.394043], [135.116714, 32073.892578], [137.095718, 9984.720703], [139.075577, 5575.865723], [141.070053, 4931.710449], [143.085831, 22493.244141], [144.080627, 21366.943359], [145.101151, 46504.246094], [147.116501, 57949.011719], [149.095535, 7156.575684], [149.132507, 21780.736328], [151.075073, 4365.733398], [151.111526, 10514.204102], [155.085373, 9410.52832], [156.065521, 7318.881836], [156.138168, 11819.212891], [157.101105, 31229.699219], [158.080765, 34797.609375], [159.116837, 50262.441406], [161.096054, 9521.882812], [161.132202, 37622.796875], [163.111359, 29772.291016], [163.147339, 9749.432617], [165.089401, 3572.599854], [169.100891, 15943.160156], [170.153885, 5008.370605], [171.116562, 37028.527344], [173.095093, 4127.350586], [173.132172, 41103.378906], [175.111496, 27647.017578], [175.147781, 14289.167969], [177.126984, 25815.150391], [181.101486, 6324.770508], [181.122131, 6402.625], [183.116653, 19851.275391], [185.132309, 36707.246094], [187.112366, 5672.043457], [187.147568, 21395.986328], [189.127472, 21347.271484], [189.164658, 8061.202637], [191.142563, 12418.386719], [195.116562, 5698.217285], [197.132156, 22116.964844], [199.147903, 34888.910156], [201.127502, 4207.979004], [201.162857, 16315.8125], [203.141968, 17413.240234], [206.393021, 3928.307617], [207.137863, 6371.86084], [209.132111, 12191.551758], [211.035675, 5379.321777], [211.147217, 26675.152344], [213.127701, 3296.307129], [213.163254, 14810.103516], [215.142075, 7535.433594], [215.178864, 10858.961914], [217.158203, 19463.177734], [219.137466, 3601.266113], [221.130859, 6601.371094], [223.147263, 11548.507812], [225.163574, 11761.821289], [226.142807, 6757.496094], [227.14299, 8259.243164], [227.179245, 3989.255127], [229.158463, 4552.891113], [231.175171, 4539.092773], [233.153458, 5869.92334], [237.163605, 7372.394043], [238.143204, 12501.366211], [239.14241, 3872.588867], [239.180222, 6852.058594], [241.158066, 6011.713379], [241.195175, 4573.09375], [243.173721, 14113.436523], [249.162109, 5370.562988], [250.141632, 5508.065918], [251.143494, 6099.710938], [252.157166, 4968.26123], [253.157043, 3542.867432], [253.195389, 7497.32959], [255.173264, 6126.630859], [257.544708, 3647.50415], [263.178162, 7304.934082], [264.15863, 6581.880859], [265.193756, 5373.375977], [267.210876, 15479.974609], [269.191559, 5315.539551], [273.220123, 5000.108398], [279.17453, 4602.785156], [281.189026, 19964.941406], [285.220703, 21880.753906], [287.1987, 10412.226562], [291.209167, 4953.780762], [292.190491, 4047.624756], [293.188599, 4166.063965], [293.225708, 10559.78125], [299.199768, 15138.260742], [307.241211, 4042.178711], [309.220734, 6155.811035], [310.36554, 3212.094238], [311.235901, 10742.27832], [317.227081, 5977.001465], [319.240814, 7938.501953], [325.251556, 8183.90625], [329.247833, 4893.839355], [335.236542, 50044.757812], [337.251495, 15317.72168], [339.266968, 3788.414307], [353.202545, 3909.323975], [353.246796, 109198.03125], [355.263031, 7622.837891], [360.252197, 42066.082031], [371.257202, 53653.136719], [386.2677, 5227.789551], [400.284149, 14320.527344], [401.314423, 19217.923828], [402.299896, 6782.759277], [410.268921, 27371.455078], [414.372253, 15297.813477], [415.374695, 4415.583984], [418.294434, 9393.458984], [428.279694, 102376.742188], [429.303558, 5133.662598], [444.34668, 9880.381836], [445.752014, 3759.743164], [446.289764, 105039.664062], [461.409088, 4953.905762], [473.334595, 14202.472656], [481.983093, 4231.291016], [501.369385, 9375.689453], [519.381226, 104853.335938]], "ms2_explained_intensity": 0.8992}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.379000", "EXACTMASS": "518.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357961", "EXTRACTSCAN": "873", "SCANS": "533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "533", "FORMULA": "C30H50N2O5", "INCHIAUX": "AJGMALLWSBMMPP-XVWPNRGDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0f6x-2901220000-6c00b86d2f8a5917cd4e"}, "peaks": [[50.240471, 2642.633789], [55.7033, 2803.552246], [60.358929, 2239.907959], [72.081078, 4741.835938], [74.097183, 25122.09375], [76.039757, 10070.368164], [79.054703, 3003.989502], [81.070267, 9507.729492], [90.378571, 2468.729736], [90.82618, 2719.56958], [91.05481, 7563.85791], [92.551773, 20028.732422], [93.070221, 11709.026367], [94.344757, 3304.940186], [95.085953, 6944.980469], [98.385391, 3032.836182], [100.076172, 13199.938477], [105.069946, 12012.608398], [107.08606, 13195.066406], [109.101723, 7064.490234], [111.080063, 3021.856934], [116.07048, 12515.256836], [119.085228, 13306.368164], [121.101097, 11771.338867], [123.11702, 3896.868164], [130.06488, 5993.520508], [131.085114, 9892.083984], [133.101044, 11496.554688], [135.117172, 6146.904785], [137.094971, 4225.782715], [143.085571, 4423.208984], [144.080658, 31691.617188], [145.083572, 4740.572266], [145.100815, 10561.529297], [147.117081, 13295.491211], [149.132217, 5899.58252], [155.085556, 4458.927734], [156.138428, 15879.011719], [157.101562, 8389.6875], [158.059799, 12762.175781], [158.080704, 7021.130371], [159.116486, 22276.125], [160.07486, 3471.354004], [161.132355, 16228.976562], [163.111786, 4849.307617], [168.101761, 6824.989746], [171.116653, 4947.233398], [173.132187, 12871.311523], [174.090607, 5210.666992], [175.11174, 4005.661133], [175.147461, 4532.620605], [177.126877, 9566.488281], [183.116287, 5471.600098], [184.074692, 3686.217041], [185.132034, 8365.311523], [187.148376, 3447.541504], [189.126877, 5023.430176], [195.118011, 3141.505127], [197.132004, 4943.186035], [198.022903, 3161.946533], [199.147919, 5979.376465], [209.132431, 5184.489258], [211.146805, 3941.796387], [213.164108, 5034.13916], [215.179596, 4489.479004], [225.162384, 3907.770508], [237.163788, 3263.45874], [293.225006, 2921.244629], [319.241119, 6613.547363], [329.244934, 3352.728027], [335.236267, 3920.825439], [337.250549, 6704.035156], [353.247314, 6964.737305], [354.278931, 3135.079834], [362.245087, 4265.535156], [374.467499, 3233.204102], [380.257477, 6748.240234], [398.341827, 4564.630371], [404.279694, 19991.011719], [408.330048, 4410.159668], [412.284424, 5579.5625], [426.33432, 11706.014648], [429.308929, 3632.084229], [441.081604, 3235.78418], [444.347076, 52098.234375], [501.327881, 63226.773438], [519.319153, 12650.202148], [519.390625, 40364.5625]], "ms2_explained_intensity": 0.8388}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.379000", "EXACTMASS": "518.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357962", "EXTRACTSCAN": "874", "SCANS": "534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "534", "FORMULA": "C30H50N2O5", "INCHIAUX": "AJGMALLWSBMMPP-XVWPNRGDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014i-4910080000-c39bf0e55a9ee6aefaaa"}, "peaks": [[50.21825, 125255.882812], [50.837448, 126759.40625], [54.469959, 139180.421875], [55.054981, 183347.125], [56.70536, 148803.65625], [57.705502, 425999.15625], [57.708611, 2134081.25], [65.824829, 158862.421875], [67.05484, 350951.96875], [69.034073, 572330.4375], [76.039963, 2009831.25], [79.054832, 320575.71875], [81.070442, 1791541.625], [83.049332, 190946.28125], [83.08596, 530552.3125], [86.060547, 2353839.5], [87.039574, 293299.875], [87.044594, 4115411.75], [91.054573, 427808.8125], [92.548317, 576956.5625], [92.554878, 548502.75], [93.070503, 1214501.5], [95.086014, 2117290.0], [104.064247, 361599.6875], [104.070908, 5680683.5], [105.070091, 904075.0625], [107.085739, 2576950.25], [109.10144, 1628762.625], [119.085777, 1077973.125], [121.101257, 2169120.5], [123.080833, 416791.65625], [123.11673, 463533.0], [131.085373, 525166.3125], [133.100739, 1755364.25], [135.116714, 3032461.25], [136.930405, 199123.5], [137.096497, 305944.5], [145.101212, 1259987.0], [147.116653, 1573129.125], [149.096634, 225671.640625], [149.132431, 1949566.875], [151.11171, 385358.28125], [156.768616, 174473.5], [157.101089, 418014.46875], [158.08136, 1093583.0], [159.116837, 1463663.25], [161.132187, 1362195.0], [163.111572, 780278.0], [163.148087, 1181114.625], [164.139069, 179325.0625], [165.128113, 391602.25], [171.116974, 467785.71875], [172.096939, 329909.65625], [173.132446, 676064.875], [175.112762, 196230.96875], [175.148056, 1026443.4375], [177.127258, 2188036.75], [177.163254, 482108.78125], [179.14267, 230782.96875], [185.132034, 414854.3125], [187.147202, 804358.25], [188.999527, 174681.734375], [189.163773, 744335.125], [191.143219, 973057.625], [199.147934, 538918.625], [201.163635, 754678.9375], [203.179214, 575623.75], [203.294785, 212503.0625], [213.163879, 658641.625], [215.179276, 744095.25], [217.159454, 212619.515625], [217.194611, 498825.875], [219.174591, 230974.359375], [226.144211, 328420.40625], [227.179169, 755684.1875], [231.17572, 407410.65625], [231.208801, 268746.1875], [240.160553, 191606.59375], [241.194992, 643812.625], [245.190857, 184753.4375], [252.159058, 244032.09375], [259.206116, 219860.03125], [267.210571, 231435.640625], [299.272003, 278203.78125], [323.272156, 2237036.25], [341.283173, 1785902.375], [402.516541, 228130.09375], [416.315704, 806501.25], [519.378723, 39347840.0]], "ms2_explained_intensity": 0.6046}, {"metadata": {"COMPOUND_NAME": "GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.379000", "EXACTMASS": "518.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357963", "EXTRACTSCAN": "875", "SCANS": "535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "535", "FORMULA": "C30H50N2O5", "INCHIAUX": "AJGMALLWSBMMPP-XVWPNRGDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014i-3810090000-fee2e409bba0c4bf5cb0"}, "peaks": [[51.551331, 61367.699219], [55.055038, 139730.34375], [57.705521, 169589.78125], [57.708599, 1512957.125], [58.065788, 132888.34375], [67.054947, 287593.8125], [69.034027, 171137.21875], [69.070633, 145463.078125], [76.039978, 1239867.375], [79.054733, 286099.71875], [81.070457, 949120.125], [83.085991, 263740.28125], [85.065331, 141932.96875], [86.056023, 85472.71875], [86.060608, 798248.25], [87.044601, 1447195.875], [91.054611, 183457.5], [92.551323, 467212.15625], [93.070442, 830690.4375], [95.085991, 1362144.5], [97.101372, 92382.71875], [104.064293, 158625.296875], [104.070938, 2782181.5], [104.33606, 81787.96875], [105.069992, 505412.40625], [107.0858, 1584020.0], [109.101486, 996724.9375], [109.576538, 75250.554688], [111.08046, 94519.265625], [111.283623, 78105.96875], [119.085701, 640962.6875], [121.10128, 1518138.625], [123.080528, 193982.390625], [123.116707, 146933.0625], [129.842422, 115113.898438], [131.085434, 360121.0], [133.101059, 944488.75], [135.116699, 1808628.5], [137.096161, 91132.53125], [137.132233, 113780.890625], [138.555832, 74087.4375], [143.08548, 149679.703125], [144.044113, 121869.101562], [145.101013, 725331.6875], [147.116776, 959887.3125], [149.095657, 125418.53125], [149.132385, 1078344.375], [151.111633, 258827.84375], [152.106537, 88093.789062], [157.101364, 219475.765625], [158.080963, 673225.8125], [159.116653, 975883.875], [161.132294, 929481.5625], [163.111862, 455755.6875], [163.147766, 815014.9375], [165.127365, 183851.625], [171.116486, 181359.234375], [172.095505, 155431.09375], [173.132584, 594363.5625], [175.14772, 449900.125], [177.127213, 1492495.0], [177.16333, 339458.21875], [184.096924, 75143.171875], [185.133133, 156404.421875], [186.112534, 80632.453125], [187.147797, 614020.25], [189.126755, 117479.484375], [189.163773, 757884.5625], [191.142746, 385593.15625], [198.112259, 162522.6875], [199.148148, 365081.34375], [201.163742, 326562.625], [203.142975, 128759.601562], [203.179184, 407314.875], [205.158691, 188032.140625], [212.127762, 138096.4375], [213.163223, 639923.375], [215.179382, 306280.1875], [217.157593, 97228.28125], [217.194946, 289810.3125], [219.174179, 125935.34375], [227.179123, 415829.90625], [229.195068, 156185.34375], [231.174026, 240087.75], [238.145081, 112900.023438], [240.158798, 148686.109375], [241.194717, 348395.375], [243.211288, 94532.132812], [245.190155, 190372.890625], [252.159073, 190099.78125], [255.211716, 93853.1875], [259.205994, 170118.734375], [282.877136, 82315.210938], [323.272644, 1025650.5625], [341.283569, 935316.75], [416.314667, 291384.96875], [433.343109, 94388.257812], [444.347717, 347047.59375], [519.378601, 28858928.0]], "ms2_explained_intensity": 0.556}, {"metadata": {"COMPOUND_NAME": "Histamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "527.395000", "EXACTMASS": "526.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N4O3/c1-20(4-9-28(36)34-18-29(37)38)25-7-8-26-24-6-5-21-16-22(33-15-12-23-17-32-19-35-23)10-13-30(21,2)27(24)11-14-31(25,26)3/h17,19-22,24-27,33H,4-16,18H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)/t20-,21-,22?,24+,25-,26+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357964", "EXTRACTSCAN": "876", "SCANS": "536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "536", "FORMULA": "C31H50N4O3", "INCHIAUX": "RSPZPAOBFNDVOM-GFCARRCMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-004i-4600090000-d3c68ee35625e5c2800b"}, "peaks": [[54.320721, 404767.875], [55.05497, 571630.3125], [58.59618, 1451635.125], [58.599369, 10387892.0], [59.01469, 369697.28125], [66.52639, 355315.5], [67.054817, 1046120.625], [68.050171, 1145927.875], [76.039909, 3529741.5], [77.963249, 375622.84375], [79.054749, 1206596.375], [81.070396, 3922277.25], [83.060944, 10391458.0], [83.08606, 1141225.75], [91.054466, 649760.75], [92.551842, 2792949.5], [93.070358, 3426258.25], [95.060806, 55106516.0], [95.085899, 5123978.0], [101.850952, 399872.6875], [101.857559, 474825.5625], [103.471298, 420314.15625], [105.070053, 2074886.5], [107.085823, 5434981.5], [109.065193, 464088.625], [109.101219, 4028250.25], [110.071518, 703041.25], [111.080513, 465745.53125], [112.087151, 73234304.0], [119.085747, 2093447.625], [121.101151, 4869817.0], [123.080719, 624816.625], [123.116867, 1256193.5], [125.096779, 614862.8125], [131.085678, 1172166.25], [131.16011, 435749.8125], [131.84642, 780086.8125], [133.101059, 3192985.5], [135.079697, 598897.3125], [135.116791, 5860832.0], [137.096191, 447935.53125], [137.13327, 560236.625], [138.090836, 547107.375], [145.100662, 2191323.25], [147.116379, 3434520.0], [149.132339, 3714424.5], [151.111542, 801018.6875], [157.100784, 993886.125], [158.080826, 983320.25], [159.11673, 3152843.75], [161.132523, 2435025.5], [163.111771, 1616500.75], [163.148178, 2370858.0], [165.127228, 531490.8125], [171.115906, 753659.6875], [173.132782, 1552027.25], [175.111267, 471092.90625], [175.147766, 665055.6875], [177.127075, 4468878.5], [177.164383, 685733.8125], [179.143143, 489657.65625], [185.905914, 435698.6875], [187.148117, 1793244.875], [189.163834, 1265976.625], [191.14267, 975549.625], [199.14801, 1451180.5], [201.163742, 1131377.375], [203.179337, 1211699.0], [213.163483, 1184949.875], [215.178192, 1064079.625], [217.195358, 565759.625], [227.178879, 873417.625], [279.196411, 410370.78125], [308.446533, 489542.0625], [323.272339, 2105679.25], [341.283539, 1225475.25], [350.385651, 495970.96875], [416.316345, 653261.4375], [418.944702, 440969.15625], [445.344482, 1414245.75], [447.602539, 481142.9375], [452.36087, 841880.375], [471.054474, 507099.4375], [509.384705, 440292.46875], [527.23114, 1463502.125], [527.39502, 198181056.0], [527.561401, 1732172.5], [528.396851, 811868.1875]], "ms2_explained_intensity": 0.5206}, {"metadata": {"COMPOUND_NAME": "Histamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "527.397000", "EXACTMASS": "526.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N4O3/c1-20(4-9-28(36)34-18-29(37)38)25-7-8-26-24-6-5-21-16-22(33-15-12-23-17-32-19-35-23)10-13-30(21,2)27(24)11-14-31(25,26)3/h17,19-22,24-27,33H,4-16,18H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)/t20-,21-,22?,24+,25-,26+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:4425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357965", "EXTRACTSCAN": "877", "SCANS": "537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "537", "FORMULA": "C31H50N4O3", "INCHIAUX": "RSPZPAOBFNDVOM-GFCARRCMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-004i-3200090000-d90c1c8584d5408bb274"}, "peaks": [[53.967121, 2247.256592], [58.599121, 6461.332031], [58.945179, 2113.843506], [75.037361, 2546.188965], [76.039948, 2984.058594], [83.06086, 5808.885742], [89.111816, 2728.166504], [92.550301, 14163.518555], [93.157944, 2469.175781], [95.060753, 21206.517578], [112.087189, 37101.441406], [145.101929, 2821.079102], [149.132477, 3012.743164], [414.938507, 2894.164062], [466.801392, 3326.193848], [488.656219, 4554.717773], [527.394836, 141269.71875], [527.454651, 3669.912842], [532.444092, 3137.510986]], "ms2_explained_intensity": 0.2757}, {"metadata": {"COMPOUND_NAME": "Histamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "549.382000", "EXACTMASS": "526.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N4O3/c1-20(4-9-28(36)34-18-29(37)38)25-7-8-26-24-6-5-21-16-22(33-15-12-23-17-32-19-35-23)10-13-30(21,2)27(24)11-14-31(25,26)3/h17,19-22,24-27,33H,4-16,18H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)/t20-,21-,22?,24+,25-,26+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357966", "EXTRACTSCAN": "878", "SCANS": "538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "538", "FORMULA": "C31H50N4O3", "INCHIAUX": "RSPZPAOBFNDVOM-GFCARRCMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0002-1300190000-0565415562c3e3884084"}, "peaks": [[61.038559, 4893.307129], [61.041809, 16197.40625], [70.065849, 3222.238525], [76.039993, 6403.699219], [82.857452, 2628.226562], [86.913116, 2879.003418], [90.948143, 2755.986328], [92.54953, 10530.629883], [95.085953, 4974.269531], [105.070007, 17556.371094], [107.085953, 4112.177734], [112.087181, 6061.435547], [120.065788, 7023.658203], [121.064987, 3959.261475], [123.081093, 2872.930176], [131.085236, 3059.05835], [132.06517, 6714.346191], [144.080673, 17502.039062], [145.101349, 4987.813477], [147.117355, 3715.006348], [159.116959, 6236.698242], [160.075302, 12486.802734], [161.132111, 4199.95752], [167.632782, 2970.266113], [174.09079, 20318.054688], [241.927643, 2985.032227], [355.264679, 3606.996094], [363.235229, 3448.518555], [381.242645, 5945.411621], [406.141388, 4530.308594], [456.271118, 5735.964355], [473.362396, 6710.748535], [474.34549, 35635.816406], [487.377228, 7648.20752], [531.341309, 11100.869141], [549.376404, 310918.71875], [549.467163, 5495.192383]], "ms2_explained_intensity": 0.3721}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "604.442000", "EXACTMASS": "603.436", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N5O5/c1-20(7-12-28(39)37-19-29(40)41)24-10-11-25-23-9-8-21-18-22(13-15-32(21,2)26(23)14-16-33(24,25)3)38-27(30(42)43)6-4-5-17-36-31(34)35/h20-27,38H,4-19H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)(H4,34,35,36)/t20-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357967", "EXTRACTSCAN": "879", "SCANS": "539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "539", "INCHIAUX": "SAQIJTQJHUHABX-BVYNPBGXSA-N", "FORMULA": "C33H57N5O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-3900006000-91a7a41acf6cb931a087"}, "peaks": [[60.056271, 16967.658203], [66.536079, 11327.635742], [67.054787, 27151.484375], [67.156181, 22372.107422], [67.16021, 167958.984375], [69.034409, 11869.051758], [76.03994, 79872.640625], [79.054741, 12282.02832], [81.070541, 72656.054688], [83.086243, 22247.449219], [84.081337, 491424.0625], [85.065483, 77845.023438], [86.060669, 85810.414062], [86.097, 141661.84375], [87.044907, 13013.837891], [91.054619, 18080.308594], [92.529747, 14444.225586], [92.548927, 41050.347656], [93.07029, 47290.558594], [95.08596, 94535.914062], [102.091614, 26360.953125], [104.070717, 18239.408203], [105.07019, 52830.671875], [107.085861, 94120.085938], [109.10154, 75351.835938], [111.092056, 36264.757812], [112.075897, 78649.757812], [117.070168, 13409.012695], [119.086014, 39112.035156], [121.101303, 82993.953125], [123.080162, 13845.189453], [126.102509, 126010.40625], [127.086746, 25679.787109], [128.118164, 159315.9375], [129.102493, 46393.003906], [130.086105, 168231.265625], [131.08519, 22746.367188], [132.065643, 63766.613281], [133.101318, 65911.75], [135.116776, 111059.609375], [136.087234, 24267.611328], [144.081131, 29815.734375], [144.113037, 1474506.875], [145.100998, 44234.101562], [145.144608, 31364.074219], [147.116806, 65814.234375], [149.132141, 85607.132812], [150.019806, 13697.866211], [154.08606, 101607.742188], [154.098053, 36311.230469], [157.100983, 23130.791016], [158.080872, 29472.875], [159.116699, 62063.894531], [160.075394, 21441.363281], [161.132599, 52457.679688], [163.11116, 31834.8125], [163.147964, 54353.332031], [172.096481, 275543.1875], [172.108444, 180034.328125], [173.132324, 42991.832031], [174.091476, 45970.738281], [177.127396, 75849.054688], [177.163925, 15676.745117], [187.14801, 24595.326172], [189.134933, 170411.0625], [189.163208, 27236.222656], [191.143158, 18234.664062], [201.163818, 20439.160156], [203.178513, 15031.945312], [210.130493, 13834.141602], [213.164124, 37704.695312], [215.179611, 18412.453125], [227.180405, 37499.722656], [240.160522, 13111.338867], [250.600983, 13327.506836], [323.272705, 82136.242188], [341.282898, 67293.976562], [416.314575, 22884.595703], [501.408173, 18522.837891], [529.415649, 21638.431641], [544.414795, 30350.572266], [545.397278, 20253.859375], [553.511597, 13765.650391], [560.451904, 57463.800781], [587.418701, 18381.505859], [604.238159, 20459.597656], [604.442139, 3215855.75], [605.44281, 21388.724609]], "ms2_explained_intensity": 0.6291}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "604.442000", "EXACTMASS": "603.436", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N5O5/c1-20(7-12-28(39)37-19-29(40)41)24-10-11-25-23-9-8-21-18-22(13-15-32(21,2)26(23)14-16-33(24,25)3)38-27(30(42)43)6-4-5-17-36-31(34)35/h20-27,38H,4-19H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)(H4,34,35,36)/t20-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357968", "EXTRACTSCAN": "880", "SCANS": "540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "540", "INCHIAUX": "SAQIJTQJHUHABX-BVYNPBGXSA-N", "FORMULA": "C33H57N5O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-3900006000-5d969824f76db41f4a3b"}, "peaks": [[54.74514, 26004.40625], [60.056229, 67333.117188], [67.054817, 80240.703125], [67.15625, 79167.273438], [67.16021, 379683.5], [69.070503, 30419.988281], [70.002487, 29139.419922], [76.039993, 164895.734375], [81.070351, 143801.265625], [83.086258, 32763.943359], [84.076263, 70303.640625], [84.08136, 1386012.25], [85.065353, 183180.203125], [86.097, 454727.3125], [86.175629, 27925.056641], [91.662369, 28294.701172], [92.547897, 73918.953125], [92.554298, 150914.828125], [93.07032, 123332.734375], [95.085861, 157966.703125], [97.076447, 37509.238281], [101.09433, 33762.824219], [102.091743, 72824.445312], [105.070221, 103986.75], [107.085831, 225735.53125], [109.101463, 173847.15625], [111.091797, 120886.25], [112.075844, 206885.71875], [119.085632, 95555.28125], [121.101479, 185457.796875], [123.116623, 45716.621094], [126.10257, 367848.1875], [127.086777, 52056.265625], [128.118301, 577259.1875], [129.101929, 77142.851562], [130.086227, 499618.75], [131.085373, 62374.976562], [133.101517, 141105.015625], [135.116791, 240971.515625], [136.086761, 64704.496094], [136.09726, 30265.029297], [144.081589, 30033.400391], [144.113037, 3535545.25], [145.101212, 72837.804688], [145.144638, 169432.5625], [147.116989, 168312.890625], [149.096161, 46845.503906], [149.132416, 173051.359375], [151.108841, 33945.429688], [151.271484, 28151.357422], [154.097031, 151966.578125], [155.081909, 66467.453125], [157.100662, 45230.105469], [158.081604, 76336.507812], [159.11647, 132607.28125], [161.132233, 69374.929688], [163.111496, 88848.492188], [163.147827, 76908.679688], [171.117157, 35583.292969], [172.107758, 649278.375], [173.132034, 83583.9375], [175.147736, 41262.886719], [177.127304, 211068.453125], [177.163406, 29055.416016], [185.131638, 44824.65625], [187.147461, 50044.90625], [189.134476, 792246.8125], [189.163223, 72251.65625], [191.14241, 46123.765625], [201.162903, 46057.253906], [213.163147, 83064.21875], [217.193756, 48950.277344], [227.179306, 42282.457031], [323.273163, 117271.648438], [341.283813, 91480.242188], [412.818359, 42438.800781], [501.406158, 66479.445312], [560.450928, 204786.296875], [587.417847, 80075.742188], [604.442383, 7135557.0], [605.445435, 76547.21875]], "ms2_explained_intensity": 0.6264}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "604.442000", "EXACTMASS": "603.436", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N5O5/c1-20(7-12-28(39)37-19-29(40)41)24-10-11-25-23-9-8-21-18-22(13-15-32(21,2)26(23)14-16-33(24,25)3)38-31(35)36-17-5-4-6-27(34)30(42)43/h20-27H,4-19,34H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)(H3,35,36,38)/t20-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357969", "EXTRACTSCAN": "881", "SCANS": "541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "541", "INCHIAUX": "XNWXUIUGTBVYJP-BVYNPBGXSA-N", "FORMULA": "C33H57N5O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-3900006000-91a7a41acf6cb931a087"}, "peaks": [[60.056271, 16967.658203], [66.536079, 11327.635742], [67.054787, 27151.484375], [67.156181, 22372.107422], [67.16021, 167958.984375], [69.034409, 11869.051758], [76.03994, 79872.640625], [79.054741, 12282.02832], [81.070541, 72656.054688], [83.086243, 22247.449219], [84.081337, 491424.0625], [85.065483, 77845.023438], [86.060669, 85810.414062], [86.097, 141661.84375], [87.044907, 13013.837891], [91.054619, 18080.308594], [92.529747, 14444.225586], [92.548927, 41050.347656], [93.07029, 47290.558594], [95.08596, 94535.914062], [102.091614, 26360.953125], [104.070717, 18239.408203], [105.07019, 52830.671875], [107.085861, 94120.085938], [109.10154, 75351.835938], [111.092056, 36264.757812], [112.075897, 78649.757812], [117.070168, 13409.012695], [119.086014, 39112.035156], [121.101303, 82993.953125], [123.080162, 13845.189453], [126.102509, 126010.40625], [127.086746, 25679.787109], [128.118164, 159315.9375], [129.102493, 46393.003906], [130.086105, 168231.265625], [131.08519, 22746.367188], [132.065643, 63766.613281], [133.101318, 65911.75], [135.116776, 111059.609375], [136.087234, 24267.611328], [144.081131, 29815.734375], [144.113037, 1474506.875], [145.100998, 44234.101562], [145.144608, 31364.074219], [147.116806, 65814.234375], [149.132141, 85607.132812], [150.019806, 13697.866211], [154.08606, 101607.742188], [154.098053, 36311.230469], [157.100983, 23130.791016], [158.080872, 29472.875], [159.116699, 62063.894531], [160.075394, 21441.363281], [161.132599, 52457.679688], [163.11116, 31834.8125], [163.147964, 54353.332031], [172.096481, 275543.1875], [172.108444, 180034.328125], [173.132324, 42991.832031], [174.091476, 45970.738281], [177.127396, 75849.054688], [177.163925, 15676.745117], [187.14801, 24595.326172], [189.134933, 170411.0625], [189.163208, 27236.222656], [191.143158, 18234.664062], [201.163818, 20439.160156], [203.178513, 15031.945312], [210.130493, 13834.141602], [213.164124, 37704.695312], [215.179611, 18412.453125], [227.180405, 37499.722656], [240.160522, 13111.338867], [250.600983, 13327.506836], [323.272705, 82136.242188], [341.282898, 67293.976562], [416.314575, 22884.595703], [501.408173, 18522.837891], [529.415649, 21638.431641], [544.414795, 30350.572266], [545.397278, 20253.859375], [553.511597, 13765.650391], [560.451904, 57463.800781], [587.418701, 18381.505859], [604.238159, 20459.597656], [604.442139, 3215855.75], [605.44281, 21388.724609]], "ms2_explained_intensity": 0.6291}, {"metadata": {"COMPOUND_NAME": "homoarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "604.442000", "EXACTMASS": "603.436", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N5O5/c1-20(7-12-28(39)37-19-29(40)41)24-10-11-25-23-9-8-21-18-22(13-15-32(21,2)26(23)14-16-33(24,25)3)38-31(35)36-17-5-4-6-27(34)30(42)43/h20-27H,4-19,34H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)(H3,35,36,38)/t20-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357970", "EXTRACTSCAN": "882", "SCANS": "542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "542", "INCHIAUX": "XNWXUIUGTBVYJP-BVYNPBGXSA-N", "FORMULA": "C33H57N5O5", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-3900006000-5d969824f76db41f4a3b"}, "peaks": [[54.74514, 26004.40625], [60.056229, 67333.117188], [67.054817, 80240.703125], [67.15625, 79167.273438], [67.16021, 379683.5], [69.070503, 30419.988281], [70.002487, 29139.419922], [76.039993, 164895.734375], [81.070351, 143801.265625], [83.086258, 32763.943359], [84.076263, 70303.640625], [84.08136, 1386012.25], [85.065353, 183180.203125], [86.097, 454727.3125], [86.175629, 27925.056641], [91.662369, 28294.701172], [92.547897, 73918.953125], [92.554298, 150914.828125], [93.07032, 123332.734375], [95.085861, 157966.703125], [97.076447, 37509.238281], [101.09433, 33762.824219], [102.091743, 72824.445312], [105.070221, 103986.75], [107.085831, 225735.53125], [109.101463, 173847.15625], [111.091797, 120886.25], [112.075844, 206885.71875], [119.085632, 95555.28125], [121.101479, 185457.796875], [123.116623, 45716.621094], [126.10257, 367848.1875], [127.086777, 52056.265625], [128.118301, 577259.1875], [129.101929, 77142.851562], [130.086227, 499618.75], [131.085373, 62374.976562], [133.101517, 141105.015625], [135.116791, 240971.515625], [136.086761, 64704.496094], [136.09726, 30265.029297], [144.081589, 30033.400391], [144.113037, 3535545.25], [145.101212, 72837.804688], [145.144638, 169432.5625], [147.116989, 168312.890625], [149.096161, 46845.503906], [149.132416, 173051.359375], [151.108841, 33945.429688], [151.271484, 28151.357422], [154.097031, 151966.578125], [155.081909, 66467.453125], [157.100662, 45230.105469], [158.081604, 76336.507812], [159.11647, 132607.28125], [161.132233, 69374.929688], [163.111496, 88848.492188], [163.147827, 76908.679688], [171.117157, 35583.292969], [172.107758, 649278.375], [173.132034, 83583.9375], [175.147736, 41262.886719], [177.127304, 211068.453125], [177.163406, 29055.416016], [185.131638, 44824.65625], [187.147461, 50044.90625], [189.134476, 792246.8125], [189.163223, 72251.65625], [191.14241, 46123.765625], [201.162903, 46057.253906], [213.163147, 83064.21875], [217.193756, 48950.277344], [227.179306, 42282.457031], [323.273163, 117271.648438], [341.283813, 91480.242188], [412.818359, 42438.800781], [501.406158, 66479.445312], [560.450928, 204786.296875], [587.417847, 80075.742188], [604.442383, 7135557.0], [605.445435, 76547.21875]], "ms2_explained_intensity": 0.6264}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.374000", "EXACTMASS": "546.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357971", "EXTRACTSCAN": "883", "SCANS": "543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "543", "FORMULA": "C31H50N2O6", "INCHIAUX": "HEAIKLPVBMOIFK-VUEPJGSTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000t-3910050000-08515cfc5e98f261693c"}, "peaks": [[55.055111, 444722.90625], [55.898849, 227198.640625], [56.254871, 236067.265625], [60.815739, 531408.3125], [60.819199, 3866783.25], [64.690109, 223857.328125], [67.054871, 813103.4375], [68.050179, 1510699.125], [75.476341, 306617.8125], [76.03997, 3868299.75], [79.054649, 877490.25], [79.590561, 285740.78125], [81.070457, 4276495.5], [83.085983, 1009983.875], [86.060593, 10206788.0], [91.054993, 422755.59375], [92.547813, 611391.25], [92.554062, 1252404.75], [93.070267, 2102597.5], [95.085983, 3839178.5], [105.070236, 1828274.125], [107.0858, 4525685.0], [109.101448, 3315592.75], [111.080643, 346084.375], [114.05529, 681418.8125], [119.085258, 1788248.0], [121.101303, 3868229.0], [123.080643, 453367.75], [123.117081, 1260476.75], [131.085434, 849117.8125], [132.055176, 764628.4375], [132.065445, 37246500.0], [133.100983, 2991962.0], [135.116669, 5544915.0], [137.096375, 383427.65625], [137.737854, 273559.6875], [138.090912, 344344.25], [145.100983, 2046154.875], [147.116684, 2774860.5], [149.096161, 523240.03125], [149.132309, 4249782.0], [151.111694, 720107.3125], [157.101395, 649568.4375], [158.080658, 1881721.375], [159.116669, 3655538.5], [161.132202, 2332881.25], [163.111481, 1542142.75], [163.147797, 2553291.5], [165.127014, 465712.4375], [171.11676, 1059042.25], [172.097229, 418840.46875], [173.132523, 1647756.625], [175.112534, 366644.78125], [175.148193, 1613803.125], [177.126892, 4153137.25], [177.16394, 1071467.0], [179.142792, 520283.3125], [184.097229, 349423.625], [185.132431, 865438.5625], [187.147324, 1861865.25], [189.163086, 1868059.125], [191.14238, 1513784.25], [199.147812, 1140168.0], [201.164047, 1225286.5], [203.179871, 1096134.5], [205.159348, 677351.375], [213.1642, 2047980.625], [215.17984, 1120462.25], [217.160217, 454567.25], [217.194992, 691749.3125], [227.179245, 1456459.875], [229.195068, 436166.4375], [231.173645, 664026.1875], [231.210434, 362923.1875], [232.675552, 374428.46875], [239.178833, 293614.09375], [241.194977, 1162022.875], [245.188736, 401336.53125], [252.159836, 638852.8125], [267.211365, 366782.625], [323.273102, 4357636.5], [334.235626, 469233.40625], [341.283783, 3300176.75], [351.193481, 311170.75], [416.316132, 1467647.25], [417.355225, 291612.9375], [472.342773, 761300.3125], [501.369934, 422380.15625], [547.373291, 70901880.0], [548.376404, 521069.9375]], "ms2_explained_intensity": 0.6591}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.374000", "EXACTMASS": "546.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357972", "EXTRACTSCAN": "884", "SCANS": "544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "544", "FORMULA": "C31H50N2O6", "INCHIAUX": "HEAIKLPVBMOIFK-VUEPJGSTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-016r-1911210000-f05f3af61119577f366c"}, "peaks": [[50.924801, 3115.640869], [51.175629, 2479.321777], [60.818821, 2575.744629], [61.051628, 2740.27002], [67.054916, 4324.168457], [72.044937, 9418.78125], [72.081497, 16833.880859], [74.096863, 10737.149414], [76.036179, 3910.273438], [76.039993, 45071.664062], [79.05484, 6191.852539], [81.070534, 18063.974609], [83.085899, 5276.740234], [84.081497, 3527.97583], [85.065224, 4538.759766], [85.696136, 3021.829346], [86.06041, 12169.110352], [86.096764, 3987.695312], [88.11216, 3781.640381], [89.439369, 3121.068359], [91.054657, 7730.407715], [92.553741, 15700.082031], [93.070473, 14476.557617], [95.085922, 17342.5625], [95.207779, 2762.968994], [95.535606, 2653.856445], [97.06501, 4650.814941], [100.075989, 4993.680176], [101.755676, 3231.681396], [105.07029, 24999.009766], [107.085831, 20245.341797], [109.06472, 4247.692383], [109.101372, 18452.486328], [114.091599, 4487.585449], [116.070747, 224419.765625], [117.070396, 5739.160645], [119.085487, 20771.470703], [121.100906, 27937.785156], [123.080673, 4365.255371], [123.116966, 9241.213867], [128.107117, 35693.230469], [129.069855, 4725.510742], [130.064926, 11888.177734], [131.085312, 18465.707031], [131.117676, 22536.759766], [132.065338, 21805.806641], [132.121155, 5156.850586], [133.100937, 29628.232422], [135.11673, 28788.818359], [142.122086, 3762.625244], [143.085114, 10311.9375], [144.080673, 44109.597656], [145.100769, 27627.941406], [146.059723, 6674.463867], [147.11676, 35780.792969], [149.095993, 6219.171387], [149.132339, 16452.314453], [151.111191, 6489.370605], [154.122269, 4237.72998], [156.138184, 3913.169189], [157.101013, 18020.611328], [158.059799, 4770.867188], [158.096481, 5504.750488], [159.116669, 50208.503906], [160.075211, 5546.841797], [161.132355, 35853.359375], [163.111282, 10278.383789], [163.147781, 6512.481934], [169.101044, 5572.244141], [171.091339, 9150.033203], [171.116821, 16949.955078], [172.075577, 39296.089844], [173.132599, 29081.800781], [174.054001, 3784.906738], [175.112045, 5564.748535], [175.147964, 14763.827148], [177.126938, 16065.871094], [182.154099, 3709.257324], [183.116257, 9537.758789], [184.075073, 3686.524414], [185.132935, 22623.666016], [187.147644, 12254.605469], [189.126587, 7129.605957], [189.163467, 4911.187012], [191.143005, 7166.102051], [196.169128, 4691.496094], [197.132111, 8921.026367], [199.147949, 18221.810547], [201.163498, 10770.802734], [202.085831, 4152.240234], [208.169342, 4710.328613], [209.132614, 7074.995605], [211.147995, 11384.708984], [211.307037, 3477.791748], [213.163925, 24738.478516], [215.179047, 9019.100586], [222.183884, 4222.928711], [223.147278, 4830.797852], [225.162399, 6297.047363], [227.143387, 6900.75293], [227.178864, 12758.889648], [229.158951, 8004.555176], [229.194443, 7293.750488], [237.16185, 5032.364258], [239.179443, 9134.029297], [241.194809, 7633.938477], [253.194473, 4659.186523], [255.174942, 6346.996094], [257.188965, 4030.849854], [267.209106, 4373.326172], [319.241364, 14674.952148], [321.256714, 12774.363281], [323.274323, 4768.062012], [336.187714, 3196.875977], [337.252228, 26015.089844], [339.266846, 11762.623047], [347.272522, 7750.933105], [355.261688, 10483.793945], [365.284088, 20544.707031], [380.293091, 4368.819824], [382.309814, 47111.257812], [383.293274, 51672.542969], [384.288605, 6529.987305], [386.304657, 4519.69873], [394.307648, 4586.112305], [400.320251, 61276.351562], [401.351227, 3451.362549], [411.337372, 24706.140625], [413.355255, 3362.391846], [414.299286, 28957.941406], [416.351715, 13913.591797], [425.315216, 9429.782227], [425.98587, 3290.322754], [426.299683, 9384.955078], [429.345795, 32325.371094], [432.310547, 33597.179688], [437.319305, 4282.115234], [440.314636, 15240.212891], [453.304871, 3957.111816], [455.325989, 7668.214844], [457.335144, 13430.708008], [457.380493, 18508.589844], [458.324524, 37615.550781], [471.358826, 8073.30957], [485.375122, 4586.061035], [501.377014, 50443.464844], [503.388, 5046.217773], [529.362976, 71746.664062], [547.307556, 4018.598145], [547.37085, 74578.054688]], "ms2_explained_intensity": 0.927}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.374000", "EXACTMASS": "546.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357973", "EXTRACTSCAN": "885", "SCANS": "545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "545", "FORMULA": "C31H50N2O6", "INCHIAUX": "HEAIKLPVBMOIFK-VUEPJGSTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000t-3910030000-45fe22ecebda8cf465fb"}, "peaks": [[51.79879, 99675.203125], [55.018799, 114692.109375], [55.055069, 617844.0625], [55.893681, 115434.390625], [57.02692, 114256.132812], [58.065929, 160283.5], [60.815819, 703783.9375], [60.819271, 4490116.0], [61.849098, 117907.132812], [64.281311, 110550.453125], [67.055023, 1628893.25], [68.050209, 5301924.0], [69.070618, 597010.875], [73.32695, 109089.15625], [74.096619, 173677.921875], [76.035553, 228706.453125], [76.039978, 6303690.5], [76.04377, 106720.90625], [79.054871, 1315962.375], [81.07048, 5501455.5], [83.049583, 235097.296875], [83.086143, 1418899.875], [85.065239, 500332.21875], [86.06057, 29019168.0], [86.066109, 237955.765625], [91.054604, 1229311.25], [92.552727, 634488.75], [93.070343, 3931474.0], [93.074966, 88014.304688], [95.0495, 217721.328125], [95.085953, 7217575.0], [95.092209, 213285.296875], [97.065018, 408209.3125], [97.101547, 460821.78125], [105.070137, 3089029.5], [107.085808, 7456592.5], [109.065109, 319199.5625], [109.094177, 295674.75], [109.101448, 5167422.5], [111.080658, 783110.0], [112.075844, 606308.4375], [114.055267, 1574795.875], [117.07019, 538687.9375], [119.085701, 3648093.0], [121.065613, 166889.328125], [121.092163, 157085.8125], [121.101227, 7624440.5], [121.110184, 201850.53125], [123.080437, 656156.625], [123.116867, 1833062.0], [125.096031, 462970.15625], [126.091408, 189235.28125], [127.075241, 141965.71875], [130.049866, 204688.5], [131.08548, 1978526.0], [132.044739, 608607.4375], [132.049728, 438597.53125], [132.057892, 1561292.5], [132.065445, 79608416.0], [132.085922, 494381.15625], [132.092056, 239542.046875], [133.068817, 167792.171875], [133.101044, 5115255.0], [135.080399, 370441.9375], [135.106033, 209934.328125], [135.116684, 8810162.0], [135.127228, 218341.46875], [136.841278, 168952.046875], [137.096191, 789619.0], [137.132431, 520217.875], [138.091217, 417409.8125], [139.111801, 322062.53125], [143.085358, 1005704.6875], [144.092789, 145624.234375], [145.09082, 108010.585938], [145.100983, 3844883.0], [147.116577, 5005599.0], [149.095718, 1106521.0], [149.121643, 118584.570312], [149.132263, 6448821.5], [149.144485, 258398.65625], [151.11142, 1651137.375], [151.147354, 225902.984375], [152.107193, 257545.90625], [153.127625, 200633.796875], [156.065033, 197972.078125], [157.100723, 1263002.25], [158.080917, 3212800.75], [159.103531, 248919.59375], [159.105469, 142059.234375], [159.116623, 5832281.0], [161.095428, 153977.15625], [161.132141, 4054493.75], [161.144897, 264900.875], [163.111694, 2509124.25], [163.147797, 4196104.5], [165.127167, 1023448.5], [166.123032, 206680.9375], [169.101913, 144702.421875], [171.116608, 1266841.125], [172.096802, 832782.9375], [173.132278, 2757932.5], [175.111603, 364951.25], [175.147873, 2319482.25], [177.127136, 6891598.0], [177.162888, 1758411.75], [179.142685, 730679.875], [183.118454, 191837.15625], [184.096558, 276589.65625], [185.132156, 1441322.25], [186.112427, 311112.125], [187.147903, 2819727.0], [189.127533, 424542.125], [189.163498, 2727540.0], [191.142761, 2579206.0], [193.158676, 285524.9375], [197.13205, 282692.28125], [198.112274, 420297.0625], [199.148209, 1657657.875], [200.12735, 383664.46875], [201.163528, 2282113.0], [203.143234, 402216.0], [203.17926, 2257232.0], [205.158707, 1117640.25], [212.127686, 387017.90625], [213.163361, 3239772.75], [214.143723, 160879.890625], [215.179169, 2084005.375], [217.158401, 747089.375], [217.194595, 1846340.625], [219.173798, 883495.125], [224.128754, 227371.421875], [225.162506, 211179.828125], [226.143555, 591396.125], [227.179062, 2593846.75], [229.194656, 976462.1875], [231.174103, 1606314.625], [231.209488, 706592.25], [233.189865, 549220.0], [238.144684, 640273.75], [240.158401, 1067013.875], [241.194717, 2072815.875], [243.21019, 759547.3125], [245.190277, 1151110.0], [245.227036, 276345.875], [250.14473, 231715.15625], [252.15892, 1202993.75], [253.195908, 330744.1875], [254.174957, 685877.6875], [259.206207, 570960.0625], [266.173248, 609598.25], [267.209808, 639008.9375], [268.191437, 371597.15625], [280.190735, 290327.5], [281.226013, 243879.421875], [285.220856, 275699.65625], [294.206268, 542214.25], [295.244415, 179971.5], [297.258728, 253571.3125], [299.273468, 374971.78125], [306.205566, 642052.3125], [308.221375, 390391.90625], [320.221344, 544174.5625], [323.241669, 99334.882812], [323.272705, 8638207.0], [334.237244, 517927.03125], [337.291626, 168233.40625], [341.283295, 6661870.0], [370.310669, 251472.796875], [416.259094, 252793.140625], [416.315277, 5986113.5], [472.339539, 180716.203125], [501.370483, 169161.0], [547.197083, 619045.1875], [547.37323, 86286176.0], [547.545227, 565822.1875], [548.374939, 1010918.3125]], "ms2_explained_intensity": 0.752}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.374000", "EXACTMASS": "546.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357974", "EXTRACTSCAN": "886", "SCANS": "546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "546", "FORMULA": "C31H50N2O6", "INCHIAUX": "HEAIKLPVBMOIFK-VUEPJGSTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000t-3900120000-77eb64712500801c7bac"}, "peaks": [[52.006828, 2214.852539], [54.80043, 2292.451172], [57.65604, 2761.981934], [60.823849, 3496.861084], [63.185421, 3187.397217], [66.403137, 2733.516846], [67.055077, 2906.767578], [68.049957, 5473.321777], [74.097137, 13795.592773], [76.039627, 5492.22998], [79.054642, 2955.761475], [81.070251, 10396.786133], [84.081192, 9701.55957], [85.065224, 4449.25], [86.0606, 27968.302734], [91.053864, 3216.854004], [92.550087, 22101.0625], [93.070053, 9046.787109], [95.085938, 13955.452148], [97.065247, 3140.556396], [100.075737, 4054.106689], [105.070168, 11899.419922], [107.085663, 12873.926758], [109.101349, 9118.931641], [116.070702, 19924.792969], [117.274529, 2640.262939], [119.085663, 8154.92334], [121.101151, 11823.246094], [123.117104, 3152.418945], [126.055031, 3003.304932], [130.064896, 9030.175781], [131.085403, 5552.305176], [132.056213, 4619.759766], [132.065445, 65815.445312], [133.068604, 5969.740234], [133.101028, 12847.100586], [135.116745, 13771.704102], [136.119751, 4005.106445], [143.07283, 4373.276855], [144.080307, 5123.115723], [145.10112, 9823.332031], [146.060165, 24751.322266], [147.116287, 11606.991211], [149.132141, 13319.786133], [150.136322, 3014.676514], [151.111542, 4199.995605], [156.138062, 5875.87793], [157.100006, 4217.402344], [159.116638, 10931.044922], [160.075195, 15549.821289], [161.132141, 12771.600586], [163.11203, 5030.282715], [163.147385, 4958.44873], [171.114182, 6310.679199], [172.075455, 45671.730469], [173.132401, 5983.153809], [174.091141, 4197.404297], [175.147705, 5229.592773], [177.126724, 10079.959961], [185.132523, 4888.302734], [187.14743, 3468.000732], [189.162827, 4543.265137], [197.134277, 2812.636475], [199.14743, 4045.54541], [201.163162, 6189.590332], [203.177902, 4925.111328], [208.847794, 2940.128906], [213.163803, 5284.791016], [227.178925, 5750.272461], [319.241821, 3770.437988], [323.271606, 3830.649902], [337.251801, 6464.772461], [351.518829, 3202.147705], [370.26239, 3082.065186], [382.307709, 8997.735352], [416.357361, 4038.425537], [426.2966, 6948.85791], [457.341614, 32700.414062], [483.320587, 6655.719727], [501.330109, 34479.421875], [529.364685, 11529.701172], [547.361633, 29976.119141], [547.416931, 44506.734375]], "ms2_explained_intensity": 0.8144}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "569.355000", "EXACTMASS": "546.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357975", "EXTRACTSCAN": "887", "SCANS": "547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "547", "FORMULA": "C31H50N2O6", "INCHIAUX": "HEAIKLPVBMOIFK-VUEPJGSTSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-014i-2900050000-91ad08581875c332843e"}, "peaks": [[53.89386, 2154.273926], [54.741001, 3042.589844], [63.26162, 17155.925781], [63.265709, 7790.405273], [64.402527, 2776.799805], [67.055023, 4007.482422], [76.039848, 10948.729492], [79.054962, 3286.764648], [79.313072, 2437.216309], [81.070343, 11409.134766], [83.250008, 2638.704102], [85.06514, 2568.875977], [91.054558, 15508.728516], [92.552391, 21159.353516], [93.070351, 10291.996094], [95.060692, 6419.70752], [95.085861, 8430.628906], [102.571136, 2787.175781], [105.070229, 59616.929688], [106.073448, 4095.537598], [107.086067, 15729.151367], [109.101418, 10218.010742], [110.134773, 3122.122803], [112.076019, 4745.788086], [112.086884, 12614.853516], [113.518753, 2772.620117], [115.32386, 2793.298828], [117.070251, 3550.547852], [119.085709, 10140.021484], [121.064728, 39129.808594], [121.100937, 10657.070312], [122.096184, 8231.638672], [123.043533, 3167.562012], [130.064987, 17734.277344], [131.085266, 5295.575684], [133.100983, 11274.907227], [135.116837, 12686.880859], [136.075317, 10365.150391], [137.059799, 44507.785156], [138.091736, 4189.026367], [143.073029, 4240.025879], [144.080887, 14880.320312], [145.101135, 11127.282227], [147.104401, 5454.791016], [147.11676, 11252.818359], [149.132339, 7164.666992], [150.091568, 3623.505615], [153.102203, 9235.001953], [154.047241, 14951.827148], [154.085999, 7511.80127], [157.101257, 7235.985352], [158.082291, 4337.487793], [158.095993, 5529.327148], [159.11644, 12907.547852], [160.074814, 9382.537109], [161.132294, 9030.628906], [163.111298, 4259.750488], [163.148285, 6334.444824], [171.116638, 4644.990234], [173.131989, 4543.817871], [174.091187, 23587.019531], [175.09436, 5047.529785], [175.147522, 4351.656738], [177.127228, 9208.451172], [187.147339, 4159.099121], [199.147888, 5757.598633], [201.162766, 3935.696045], [202.08548, 15712.381836], [211.146484, 5058.118164], [253.194672, 2988.999268], [362.441925, 3630.565186], [379.126404, 4373.077148], [409.201508, 13117.040039], [438.299469, 18174.013672], [494.32254, 11825.203125], [505.33902, 10358.370117], [533.366089, 3758.424072], [534.284424, 5491.315918], [551.383789, 34973.035156], [569.348022, 275310.28125]], "ms2_explained_intensity": 0.6095}, {"metadata": {"COMPOUND_NAME": "L-DOPA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "613.384000", "EXACTMASS": "612.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O7/c1-20(4-11-31(40)36-19-32(41)42)25-8-9-26-24-7-6-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)37-28(33(43)44)16-21-5-10-29(38)30(39)17-21/h5,10,17,20,22-28,37-39H,4,6-9,11-16,18-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22-,23?,24+,25-,26+,27+,28?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357976", "EXTRACTSCAN": "888", "SCANS": "548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "548", "FORMULA": "C35H52N2O7", "INCHIAUX": "IXBNVIUXRPISES-WWIHZRLZSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03dj-2900002000-ae8b53afecfac7e94836"}, "peaks": [[53.272629, 13821.455078], [53.807129, 14333.80957], [55.054939, 14665.708008], [59.678692, 15957.473633], [62.265079, 14846.50293], [67.054817, 41144.992188], [67.924057, 14023.30957], [68.153679, 92156.90625], [69.070473, 27153.398438], [74.421089, 14491.317383], [76.039993, 211994.359375], [79.054749, 32290.447266], [81.070503, 136882.6875], [83.085922, 50507.414062], [91.054817, 37570.972656], [92.551071, 114629.453125], [93.07029, 112025.523438], [95.085953, 197725.078125], [97.101372, 21654.953125], [101.70858, 16738.072266], [105.070183, 108235.007812], [107.049232, 28624.982422], [107.085777, 180391.234375], [109.10128, 123550.054688], [111.044487, 29006.660156], [119.085564, 119908.9375], [121.101173, 186014.734375], [123.116882, 50598.28125], [131.085358, 52068.96875], [133.101257, 136436.390625], [135.034134, 21067.15625], [135.043961, 134787.25], [135.116699, 229185.53125], [137.096024, 17727.486328], [139.038879, 192124.234375], [141.82164, 16101.666992], [145.101028, 105489.390625], [147.116638, 146459.875], [149.096298, 23576.417969], [149.132462, 174204.203125], [151.111588, 43756.105469], [152.070404, 486307.5625], [152.082443, 32194.767578], [157.101089, 24671.365234], [158.081192, 83271.90625], [159.116776, 141324.71875], [161.131927, 116071.523438], [163.038605, 50962.378906], [163.11171, 58659.339844], [163.147659, 88483.757812], [165.126633, 18196.761719], [171.116959, 24979.212891], [173.132141, 77629.90625], [174.370697, 14557.938477], [175.147705, 62152.398438], [177.127182, 180497.515625], [177.163376, 36817.546875], [179.14325, 18211.830078], [181.049332, 371668.5625], [185.13147, 33426.550781], [185.268494, 16658.390625], [187.147736, 75789.398438], [189.127823, 21073.982422], [189.163895, 69611.984375], [191.142944, 72955.15625], [198.075836, 806747.4375], [198.094177, 29618.289062], [199.148804, 36749.976562], [201.163803, 58892.886719], [203.179642, 52362.515625], [213.163223, 74766.75], [215.179062, 36152.585938], [217.15712, 16709.382812], [217.195007, 48418.0625], [227.180008, 59868.148438], [229.194931, 15870.347656], [231.173569, 29510.013672], [241.194565, 67666.835938], [245.189484, 29392.447266], [252.158112, 36885.890625], [280.190247, 17034.617188], [323.272186, 194799.453125], [341.283813, 191524.390625], [416.31485, 147627.59375], [567.373169, 23944.730469], [613.383484, 1547435.75], [614.385925, 29721.509766]], "ms2_explained_intensity": 0.7787}, {"metadata": {"COMPOUND_NAME": "L-DOPA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "613.384000", "EXACTMASS": "612.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O7/c1-20(4-11-31(40)36-19-32(41)42)25-8-9-26-24-7-6-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)37-28(33(43)44)16-21-5-10-29(38)30(39)17-21/h5,10,17,20,22-28,37-39H,4,6-9,11-16,18-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22-,23?,24+,25-,26+,27+,28?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357977", "EXTRACTSCAN": "889", "SCANS": "549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "549", "FORMULA": "C35H52N2O7", "INCHIAUX": "IXBNVIUXRPISES-WWIHZRLZSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0gwk-1910001000-35bc38b5bbd5b0eda1b4"}, "peaks": [[55.055019, 30685.8125], [63.847389, 18453.779297], [67.054764, 38810.96875], [68.153641, 63157.300781], [68.258789, 16494.337891], [70.330017, 19632.615234], [73.661148, 13781.039062], [76.039948, 246398.65625], [79.05471, 59613.175781], [81.070442, 191801.34375], [83.086029, 44116.984375], [85.065262, 20661.189453], [91.054482, 35442.707031], [92.548927, 94468.234375], [92.555573, 64363.625], [93.070427, 161504.78125], [95.085907, 221112.6875], [105.070183, 133062.25], [107.049408, 78014.09375], [107.085663, 259812.765625], [109.065407, 26455.859375], [109.101479, 186711.65625], [111.044121, 39172.046875], [112.076767, 19117.957031], [117.070374, 24389.107422], [119.085732, 100724.320312], [121.101273, 246663.203125], [121.783699, 19328.761719], [123.044502, 17963.132812], [123.080544, 23697.513672], [123.11692, 64357.574219], [128.390457, 17151.171875], [131.085373, 78060.570312], [133.101181, 193529.546875], [135.034393, 27951.482422], [135.043915, 292561.15625], [135.078781, 15808.347656], [135.116714, 253460.703125], [136.371872, 17481.441406], [137.095917, 35528.097656], [137.132782, 23984.029297], [139.038895, 449126.125], [143.085068, 22387.123047], [145.10112, 130299.648438], [147.116562, 179295.296875], [149.095673, 32192.365234], [149.132202, 196916.859375], [151.111557, 46858.5], [152.060379, 12557.074219], [152.070435, 969156.6875], [156.081131, 24533.681641], [157.101715, 41151.121094], [158.081268, 84803.367188], [159.116211, 170656.796875], [161.131973, 119285.554688], [163.039047, 84974.53125], [163.111572, 66139.414062], [163.148132, 140099.234375], [165.127533, 31375.507812], [171.11705, 53850.101562], [172.096985, 27511.574219], [173.13269, 78169.257812], [175.147751, 98939.351562], [177.127457, 224496.90625], [177.163193, 46771.597656], [181.049225, 665813.3125], [185.132584, 44214.988281], [187.14801, 107563.265625], [189.163681, 89667.390625], [191.143158, 65485.363281], [198.075836, 1240459.25], [199.1483, 63199.542969], [201.163849, 77395.640625], [203.179657, 81230.3125], [205.158127, 37221.734375], [213.16333, 112893.890625], [215.179733, 51610.234375], [217.193771, 34492.085938], [219.174561, 35580.714844], [226.144287, 31677.212891], [227.179459, 82783.820312], [229.195389, 25940.064453], [231.173737, 53431.71875], [238.144211, 34808.878906], [240.159775, 39656.695312], [241.195389, 83623.46875], [243.210297, 38368.824219], [252.160187, 43081.855469], [254.17514, 20075.775391], [261.017548, 19927.015625], [267.411041, 21847.369141], [320.224823, 22291.339844], [323.272888, 303435.53125], [341.283264, 215636.609375], [416.315582, 235300.84375], [613.384033, 1127388.625]], "ms2_explained_intensity": 0.868}, {"metadata": {"COMPOUND_NAME": "Leucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-19(2)16-27(30(38)39)34-22-12-14-31(4)21(17-22)7-8-23-25-10-9-24(32(25,5)15-13-26(23)31)20(3)6-11-28(35)33-18-29(36)37/h19-27,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357978", "EXTRACTSCAN": "890", "SCANS": "550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "550", "FORMULA": "C32H54N2O5", "INCHIAUX": "JMDVWPHVUYQLLZ-DWRAQKJDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-3921040000-283f861c8839fefea3a2"}, "peaks": [[50.042461, 6928.177734], [55.05505, 47098.707031], [60.81982, 34148.148438], [60.823231, 239830.921875], [67.054993, 92215.65625], [69.070503, 34179.414062], [76.035568, 17192.183594], [76.039978, 488642.90625], [79.054893, 80630.8125], [81.065529, 11308.616211], [81.070503, 334367.03125], [81.074753, 7845.779297], [83.049637, 15787.526367], [83.086166, 100096.34375], [85.065277, 37254.882812], [86.060631, 12418.546875], [86.096977, 805750.0], [86.101349, 9860.28125], [86.102501, 9995.183594], [88.644577, 7863.143066], [91.05468, 73343.078125], [92.547882, 19615.677734], [92.554329, 38305.746094], [93.064484, 13730.291992], [93.070396, 245374.140625], [95.085999, 427106.5625], [95.09227, 15695.338867], [97.06514, 27280.287109], [97.101631, 18749.609375], [98.060677, 9647.620117], [105.07016, 186040.90625], [107.078331, 8353.294922], [107.085823, 473779.46875], [107.093338, 13849.771484], [109.065193, 21244.634766], [109.101433, 386893.6875], [111.080643, 35756.601562], [112.075974, 39308.402344], [117.070107, 42825.90625], [119.077728, 19191.146484], [119.085663, 251020.484375], [121.064796, 18776.972656], [121.101288, 458266.53125], [121.110168, 14850.132812], [121.464882, 9533.942383], [123.080566, 55596.117188], [123.116913, 104833.789062], [125.096123, 37731.90625], [129.069977, 12860.751953], [131.085464, 144027.609375], [132.065857, 43896.164062], [132.087387, 13721.164062], [132.101852, 1044054.4375], [133.101135, 307271.6875], [133.11116, 18968.689453], [135.080521, 27845.720703], [135.106155, 20000.722656], [135.116745, 594951.625], [135.127518, 16397.533203], [136.849594, 19703.640625], [137.095825, 42060.839844], [137.132736, 42607.714844], [138.091324, 23273.222656], [143.085358, 55959.863281], [144.080887, 13669.614258], [144.092651, 11185.592773], [145.101089, 275011.75], [147.11673, 371695.0625], [149.09639, 68825.609375], [149.132339, 417818.34375], [151.111649, 120754.382812], [151.148285, 18490.128906], [152.106842, 22953.279297], [157.100906, 105055.085938], [158.080933, 180179.0625], [159.116684, 351397.34375], [161.132263, 275277.90625], [163.111557, 149267.90625], [163.147842, 279331.09375], [165.126923, 65434.558594], [166.123062, 10946.041016], [169.101334, 10704.329102], [171.116547, 100267.335938], [172.09639, 52850.921875], [173.132126, 181863.921875], [174.09108, 9721.773438], [175.111481, 26249.734375], [175.147934, 200403.84375], [177.111176, 8276.020508], [177.115631, 7967.861816], [177.127243, 438138.28125], [177.14299, 13556.107422], [177.163208, 137764.125], [179.143188, 50222.582031], [180.136749, 9161.670898], [183.116592, 10500.678711], [184.096863, 20454.880859], [185.132339, 117245.296875], [186.112991, 27676.685547], [187.148209, 186950.046875], [187.164108, 14559.594727], [189.127808, 30881.859375], [189.163513, 209090.125], [191.142883, 151457.40625], [191.178818, 16751.3125], [193.158981, 19341.759766], [197.133163, 13658.085938], [198.112793, 29340.931641], [199.147507, 98384.484375], [200.127426, 14377.451172], [201.163635, 120479.6875], [203.142944, 30789.191406], [203.178955, 114422.96875], [205.15889, 70587.351562], [206.154892, 8905.882812], [210.112427, 19799.796875], [211.148209, 18252.376953], [212.128036, 31217.847656], [213.163422, 214223.71875], [214.14415, 10968.796875], [215.178772, 113997.5], [217.15918, 32602.335938], [217.195007, 87751.679688], [219.174225, 43692.0], [224.128769, 19064.054688], [226.143295, 48268.21875], [227.179031, 138734.1875], [229.194168, 49321.539062], [231.174088, 87439.15625], [231.210678, 38843.390625], [233.190231, 34264.683594], [238.14357, 28932.304688], [239.179352, 13139.554688], [240.15918, 47678.980469], [241.194611, 143601.28125], [243.209961, 48853.140625], [245.189514, 65755.648438], [245.226181, 11816.604492], [252.158997, 79971.757812], [253.195251, 26844.052734], [254.174835, 33268.417969], [257.227142, 9402.75293], [259.204376, 46153.492188], [264.157104, 10051.254883], [266.17514, 44114.542969], [267.210205, 48163.644531], [268.190399, 15307.179688], [280.190247, 29958.824219], [281.226807, 22950.623047], [285.221375, 12116.044922], [294.205475, 27094.433594], [297.257385, 17505.367188], [299.239288, 15921.026367], [299.274689, 27297.052734], [306.206635, 27926.625], [308.221405, 21490.089844], [313.286652, 14924.854492], [320.221527, 25456.376953], [323.241547, 8666.516602], [323.272919, 595822.0625], [334.238647, 26210.142578], [341.283417, 489649.75], [398.306152, 19243.011719], [416.258514, 16221.400391], [416.315094, 430385.65625], [454.294647, 15452.475586], [472.309875, 19906.861328], [472.379639, 23233.34375], [501.336914, 14510.881836], [501.4039, 115427.289062], [547.410217, 4380031.5]], "ms2_explained_intensity": 0.7578}, {"metadata": {"COMPOUND_NAME": "Leucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.410000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-19(2)16-27(30(38)39)34-22-12-14-31(4)21(17-22)7-8-23-25-10-9-24(32(25,5)15-13-26(23)31)20(3)6-11-28(35)33-18-29(36)37/h19-27,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357979", "EXTRACTSCAN": "891", "SCANS": "551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "551", "FORMULA": "C32H54N2O5", "INCHIAUX": "JMDVWPHVUYQLLZ-DWRAQKJDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00si-2924100000-c64e70faed74ef118e1c"}, "peaks": [[50.516159, 3620.695801], [55.018639, 4772.085449], [55.055019, 5586.181152], [57.07074, 32223.130859], [58.01368, 4120.186035], [58.304379, 3705.273926], [64.108673, 4502.041016], [66.07209, 4474.781738], [67.054771, 18138.28125], [69.070427, 7558.266602], [74.096931, 19760.521484], [76.039948, 476169.75], [76.043823, 5290.027832], [76.046303, 8254.217773], [79.054749, 19532.869141], [80.292839, 4159.195312], [81.070473, 64852.332031], [83.085907, 14274.558594], [85.065292, 102980.703125], [87.055893, 26710.794922], [88.039848, 6917.152832], [91.054733, 29824.375], [92.548538, 18086.617188], [92.555183, 13212.832031], [93.070229, 55619.792969], [95.085907, 74977.53125], [105.070183, 67474.085938], [107.085732, 96546.4375], [109.101357, 61133.484375], [111.080627, 8357.722656], [112.039124, 11609.463867], [112.075844, 39761.988281], [114.055099, 18758.765625], [114.091583, 104276.03125], [115.050262, 44512.585938], [116.034187, 7544.996582], [117.070053, 11130.80957], [118.440521, 5326.751465], [119.08564, 63974.710938], [121.101212, 83606.34375], [123.116943, 27885.943359], [125.095848, 6295.250488], [130.064865, 8765.303711], [131.085495, 45570.863281], [132.065765, 11082.651367], [132.101791, 702533.5], [133.050461, 10993.942383], [133.060638, 251490.90625], [133.100967, 75942.210938], [135.080048, 5985.669434], [135.11673, 109715.859375], [137.131683, 7449.021484], [143.085403, 16142.018555], [145.100937, 65215.660156], [146.060226, 30489.492188], [147.116684, 101018.289062], [148.984116, 4534.760742], [149.132431, 63222.121094], [151.112183, 9074.719727], [156.13707, 5129.121582], [157.100845, 27009.363281], [158.060074, 6137.525391], [159.116623, 88699.0], [161.095688, 6127.943848], [161.11879, 5935.615234], [161.132263, 108754.828125], [161.145004, 8419.875977], [163.111618, 8693.078125], [163.14769, 35313.160156], [165.126968, 5135.849609], [169.06134, 5366.263184], [171.116776, 35029.398438], [172.07486, 10543.763672], [173.132324, 51770.261719], [174.054871, 6377.175781], [175.147919, 51383.917969], [177.127533, 15558.719727], [177.163651, 15060.505859], [177.669403, 5036.684082], [182.154129, 6633.053223], [185.132065, 28424.208984], [187.147858, 79128.101562], [189.10878, 4699.328613], [189.123108, 297790.9375], [189.16275, 50457.230469], [191.143005, 11036.301758], [194.154617, 4943.17334], [197.132416, 8043.335449], [199.147919, 42404.929688], [201.16333, 68776.539062], [203.179016, 28324.771484], [205.158508, 8610.015625], [208.171448, 4687.905273], [211.147446, 7426.109863], [213.163284, 118202.234375], [215.179001, 91381.234375], [217.19426, 16795.935547], [227.179062, 87063.53125], [227.200256, 8110.887695], [229.194885, 56321.667969], [229.796539, 5582.90918], [231.173935, 16201.803711], [239.179718, 8875.299805], [241.194427, 77260.015625], [243.21051, 15528.208984], [245.189835, 11960.84082], [253.194138, 27853.080078], [255.210861, 20670.304688], [257.226379, 9352.368164], [259.205231, 10751.355469], [267.209717, 34076.207031], [272.573029, 5131.048828], [281.225586, 10989.469727], [297.257111, 19977.314453], [323.272766, 592998.4375], [335.269531, 5800.668945], [339.266785, 10801.655273], [341.250336, 4246.036133], [341.283173, 422608.71875], [341.34436, 7286.09668], [343.084961, 4703.211426], [370.309814, 212351.640625], [383.164154, 4950.782715], [388.318634, 14773.208008], [398.252716, 10045.256836], [398.304749, 205357.234375], [416.315216, 572259.625], [455.331696, 6456.723633], [502.407593, 22534.640625], [511.391357, 9534.431641], [529.399536, 10617.056641], [547.371399, 35936.648438]], "ms2_explained_intensity": 0.9671}, {"metadata": {"COMPOUND_NAME": "Leucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.411000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-19(2)16-27(30(38)39)34-22-12-14-31(4)21(17-22)7-8-23-25-10-9-24(32(25,5)15-13-26(23)31)20(3)6-11-28(35)33-18-29(36)37/h19-27,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357980", "EXTRACTSCAN": "892", "SCANS": "552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "552", "FORMULA": "C32H54N2O5", "INCHIAUX": "JMDVWPHVUYQLLZ-DWRAQKJDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0012-3921020000-3b644b8ccba62d9abf72"}, "peaks": [[50.786968, 13846.657227], [55.055012, 63711.082031], [55.575291, 14066.517578], [59.63224, 13917.325195], [60.819771, 37785.636719], [60.823189, 243189.328125], [65.852303, 16251.524414], [67.054893, 145170.625], [69.07045, 72332.21875], [75.324944, 17809.033203], [76.035637, 31677.035156], [76.039993, 819852.125], [77.039261, 18311.910156], [77.190857, 14888.594727], [79.054764, 138138.515625], [80.140717, 15943.083008], [81.070534, 505181.0625], [83.08609, 142255.234375], [85.065201, 80671.0], [86.060547, 47255.511719], [86.096977, 2049544.125], [91.054741, 103994.953125], [92.548393, 67039.882812], [92.554916, 64243.3125], [93.070381, 405080.1875], [95.049561, 24706.802734], [95.086014, 680980.1875], [95.092201, 32342.664062], [97.065033, 37501.175781], [97.101471, 42026.957031], [99.081131, 20761.705078], [105.070183, 310062.40625], [107.078346, 18928.554688], [107.0858, 705718.4375], [108.843712, 17556.886719], [109.065018, 43499.328125], [109.101418, 508393.8125], [111.080727, 52027.941406], [112.076042, 51461.328125], [114.054871, 29250.595703], [117.069931, 43825.289062], [117.323753, 16830.029297], [119.085617, 333154.90625], [121.101303, 727808.0], [121.110329, 24862.419922], [123.08065, 67620.140625], [123.116989, 167311.8125], [125.09613, 50285.449219], [126.090912, 26039.833984], [129.069397, 28333.601562], [131.085526, 202827.921875], [132.065369, 157346.890625], [132.101852, 2672372.25], [133.101135, 510569.40625], [135.080322, 42071.304688], [135.106201, 22505.279297], [135.116745, 929958.875], [135.127258, 19631.664062], [136.84906, 24135.560547], [137.095596, 84053.210938], [137.132431, 49570.433594], [138.090775, 49438.230469], [143.085632, 75758.882812], [145.101181, 367888.34375], [147.116714, 535453.625], [149.096405, 94368.484375], [149.13237, 703536.0625], [151.111588, 200067.921875], [151.147415, 36167.101562], [152.107086, 21793.216797], [156.065277, 26460.923828], [157.100967, 148263.859375], [158.081085, 351813.15625], [159.116684, 570663.5], [161.132263, 441919.5625], [163.111511, 240220.34375], [163.147903, 500787.71875], [165.127243, 110096.8125], [171.116806, 149330.1875], [172.096375, 104093.765625], [173.13237, 267810.53125], [175.111557, 51106.128906], [175.148056, 254894.5625], [177.127182, 717519.125], [177.162994, 212273.640625], [179.143311, 102690.390625], [183.115494, 18180.568359], [184.097076, 30011.394531], [185.132309, 114495.609375], [186.112259, 62377.386719], [187.148026, 331419.40625], [189.127289, 23021.498047], [189.163696, 321342.9375], [191.142792, 237987.21875], [191.179962, 24424.199219], [193.158798, 49376.140625], [198.113403, 43079.035156], [199.148071, 179976.265625], [200.128448, 21199.519531], [201.163712, 213385.359375], [203.142685, 44000.253906], [203.179077, 235044.859375], [205.158142, 123357.585938], [208.845291, 19804.357422], [210.113541, 34841.625], [212.128052, 57541.46875], [213.163605, 394639.6875], [215.178787, 201776.921875], [217.158875, 75951.09375], [217.194366, 181018.515625], [219.174316, 71241.648438], [224.128067, 38433.144531], [226.143829, 74562.226562], [227.178894, 287673.90625], [229.194962, 104089.90625], [231.173615, 162667.3125], [231.211121, 75131.8125], [233.189819, 42803.765625], [238.144363, 75922.429688], [239.178894, 21772.078125], [240.15976, 82593.953125], [241.195114, 217573.390625], [243.210831, 81279.109375], [245.189438, 123896.875], [245.226273, 35503.773438], [252.15889, 136931.53125], [253.193634, 24043.28125], [254.176102, 71413.96875], [255.210983, 40331.328125], [257.225739, 31077.734375], [259.205963, 65210.863281], [266.174408, 98842.242188], [267.210785, 59267.703125], [268.190613, 33282.207031], [280.190643, 86466.953125], [281.226562, 53656.628906], [282.206329, 23514.376953], [283.243561, 19743.941406], [285.221558, 25482.300781], [292.190094, 29691.792969], [294.206848, 65391.867188], [297.257874, 43853.664062], [299.239655, 18385.847656], [299.27356, 30702.630859], [306.207611, 68420.453125], [308.222382, 42420.285156], [313.288269, 23395.765625], [320.222687, 75610.039062], [323.272888, 1082847.75], [334.237549, 45643.347656], [341.283325, 1065666.0], [341.325043, 41167.8125], [370.383881, 20946.492188], [416.232147, 25106.433594], [416.315369, 1096802.5], [462.804565, 22657.412109], [501.408051, 57565.917969], [509.379547, 22264.783203], [547.411255, 4484819.0], [548.420959, 27822.716797]], "ms2_explained_intensity": 0.8406}, {"metadata": {"COMPOUND_NAME": "Leucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "564.437000", "EXACTMASS": "546.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H54N2O5/c1-19(2)16-27(30(38)39)34-22-12-14-31(4)21(17-22)7-8-23-25-10-9-24(32(25,5)15-13-26(23)31)20(3)6-11-28(35)33-18-29(36)37/h19-27,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357981", "EXTRACTSCAN": "893", "SCANS": "553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "553", "FORMULA": "C32H54N2O5", "INCHIAUX": "JMDVWPHVUYQLLZ-DWRAQKJDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000x-2912100000-f95959a2a0c74ae8c149"}, "peaks": [[57.070759, 2499.684082], [62.476341, 2703.224854], [67.296303, 2485.416016], [74.096786, 2903.798096], [76.040001, 27817.355469], [81.070358, 4475.151367], [81.280258, 2673.302246], [85.064842, 4446.833984], [92.551468, 30073.734375], [93.070389, 3922.864746], [95.085922, 7252.160156], [105.070137, 6258.695801], [109.101311, 4144.840332], [114.091698, 4053.493896], [115.050323, 3170.159668], [121.101387, 4902.258789], [127.207077, 2888.270508], [130.065094, 36152.726562], [130.073822, 5020.69873], [131.085373, 3863.057373], [132.080658, 11760.266602], [132.101791, 64643.039062], [133.060471, 12551.553711], [133.101334, 3004.630615], [135.116531, 10553.972656], [143.085556, 3333.714844], [144.080658, 54050.242188], [146.060089, 9788.545898], [147.116989, 6287.613281], [149.132675, 4586.335449], [158.095627, 15031.435547], [159.116516, 4316.141602], [161.107086, 6704.148926], [161.132584, 5568.137695], [171.117233, 2997.539307], [174.055817, 3953.465088], [186.110031, 4127.853516], [187.148209, 4518.852051], [189.123154, 24318.5], [189.334915, 2994.108643], [199.148209, 4809.222656], [201.163147, 4268.637695], [202.085938, 18296.136719], [213.163025, 8906.611328], [215.178497, 7843.353516], [229.19458, 4461.665527], [241.194717, 4414.369141], [250.21051, 3170.974609], [267.211243, 3377.885986], [323.27301, 34818.367188], [341.282227, 26754.099609], [370.308929, 13982.864258], [379.010193, 2894.290039], [398.306366, 18138.458984], [416.314789, 54810.066406], [490.58078, 3690.399658], [529.398865, 6638.838379], [546.454102, 6957.766602]], "ms2_explained_intensity": 0.8959}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.346000", "EXACTMASS": "554.339", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O6S/c1-19(5-10-26(32)30-18-27(33)34)23-8-9-24-22-7-6-20-17-21(31(4)15-16-38(35,36)37)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25H,5-18H2,1-4H3,(H,30,32)(H,33,34)(H,35,36,37)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357982", "EXTRACTSCAN": "894", "SCANS": "554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "554", "FORMULA": "C29H50N2O6S", "INCHIAUX": "JBWYCHCTLDORJF-PQTIYLFISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0006-1900210000-007898caa50ecdaf11e5"}, "peaks": [[50.8484, 6896.850098], [53.368099, 62440.964844], [55.054951, 19779.404297], [55.36898, 9421.148438], [58.065861, 42444.492188], [59.70388, 8942.441406], [61.702271, 7360.229004], [61.70496, 30607.398438], [63.975079, 7627.393066], [67.054893, 27550.275391], [69.070442, 17021.318359], [76.039993, 119995.570312], [79.054771, 35567.480469], [81.070503, 97412.6875], [83.085983, 28117.642578], [85.06514, 17419.400391], [91.054878, 25106.865234], [92.547707, 16210.873047], [92.553963, 42697.84375], [93.070473, 72586.382812], [95.060966, 16679.814453], [95.086067, 145024.90625], [96.996071, 21083.927734], [97.064949, 12934.089844], [105.070251, 100873.765625], [107.085854, 140241.1875], [109.101463, 100809.359375], [112.075798, 10721.642578], [112.087387, 19116.130859], [117.070053, 9703.629883], [119.085678, 63035.871094], [121.101349, 138165.3125], [122.027122, 43285.859375], [122.096931, 13308.900391], [123.116943, 33125.207031], [131.085541, 38730.738281], [133.101212, 94573.085938], [135.080231, 10146.027344], [135.116745, 166434.953125], [137.132523, 12228.567383], [138.091583, 16861.025391], [140.037506, 3122759.75], [140.059235, 18144.621094], [143.086212, 10266.220703], [144.080643, 21106.294922], [145.101074, 67322.390625], [147.11647, 110704.515625], [149.132477, 118237.34375], [151.111588, 17658.410156], [152.107208, 10186.826172], [157.101074, 32431.908203], [158.081146, 38452.242188], [159.11676, 120979.820312], [161.132294, 91383.359375], [163.11174, 44048.054688], [163.148193, 81906.3125], [165.127319, 23435.955078], [171.116684, 14751.905273], [173.13266, 52256.949219], [174.091568, 36781.082031], [175.148087, 46481.765625], [177.127533, 112118.796875], [177.163895, 29194.966797], [182.539093, 9734.983398], [185.132324, 24855.291016], [187.148483, 51718.699219], [189.163803, 56466.539062], [191.142517, 52043.878906], [199.148422, 37615.46875], [201.163376, 46168.394531], [203.17923, 41294.164062], [205.158188, 21638.810547], [209.137039, 8471.737305], [213.163712, 69888.5], [215.17923, 29181.927734], [217.159088, 11958.288086], [217.194763, 32220.451172], [219.174271, 12369.014648], [227.17981, 48618.078125], [229.195038, 17820.501953], [231.173706, 13549.625977], [233.188858, 15759.480469], [241.194397, 31425.195312], [245.191864, 12876.757812], [252.158142, 21239.09375], [259.205902, 20722.699219], [267.211914, 9968.842773], [323.273041, 147050.0], [341.282715, 128056.921875], [416.313538, 107404.96875], [435.306793, 9037.151367], [462.302734, 31600.195312], [480.313843, 1215984.875], [498.323853, 165271.25], [509.340393, 129727.851562], [537.335022, 201876.09375], [555.27533, 8382.21582], [555.345215, 596150.625], [555.422363, 47825.273438]], "ms2_explained_intensity": 0.9024}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.346000", "EXACTMASS": "554.339", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O6S/c1-19(5-10-26(32)30-18-27(33)34)23-8-9-24-22-7-6-20-17-21(31(4)15-16-38(35,36)37)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25H,5-18H2,1-4H3,(H,30,32)(H,33,34)(H,35,36,37)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357983", "EXTRACTSCAN": "895", "SCANS": "555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "555", "FORMULA": "C29H50N2O6S", "INCHIAUX": "JBWYCHCTLDORJF-PQTIYLFISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000x-1900710000-d5581ba76c18f8860314"}, "peaks": [[51.36689, 71409.0625], [53.36533, 31901.984375], [53.368031, 144855.5625], [54.922939, 16821.904297], [54.933559, 19752.0625], [55.369011, 34308.496094], [58.065861, 43010.183594], [59.703571, 26255.482422], [61.704689, 38664.539062], [67.05481, 45215.867188], [67.849136, 18541.037109], [69.070549, 22049.287109], [75.972603, 17481.992188], [76.040024, 155748.109375], [79.054764, 36941.054688], [81.070518, 181489.890625], [83.08596, 47394.527344], [83.384407, 17668.611328], [85.065277, 35574.234375], [89.25399, 17179.0625], [91.054626, 19638.830078], [92.552643, 96528.40625], [93.070251, 151262.828125], [95.085938, 191043.15625], [105.07016, 141300.859375], [107.085678, 253647.328125], [109.101479, 153268.34375], [111.080383, 27828.193359], [117.070343, 24833.408203], [119.085663, 86963.8125], [121.064522, 55545.683594], [121.101143, 203716.265625], [122.02713, 55011.167969], [122.068069, 31455.130859], [123.11673, 51326.277344], [131.085846, 44424.601562], [133.100861, 132039.796875], [135.11676, 218885.390625], [135.868423, 22601.886719], [137.09642, 25446.705078], [140.037399, 3520247.75], [145.101059, 105908.414062], [147.116516, 155273.359375], [149.132294, 202960.609375], [151.111298, 35206.707031], [157.101242, 42661.089844], [158.080856, 31531.648438], [159.116928, 115169.445312], [161.132477, 124126.367188], [163.111923, 48826.0625], [163.147903, 78831.414062], [167.008606, 35011.671875], [173.132568, 80132.203125], [175.147949, 82867.78125], [177.126907, 132227.640625], [177.163116, 38396.785156], [185.132797, 61585.144531], [187.147903, 101748.09375], [189.163879, 89000.554688], [191.142197, 30854.861328], [195.081238, 19086.455078], [199.147995, 55777.703125], [201.164001, 55352.9375], [203.17981, 87999.398438], [205.158936, 20935.386719], [211.035385, 55761.53125], [212.038895, 30461.412109], [213.163208, 131509.875], [215.179367, 90683.585938], [217.194443, 35627.699219], [227.179321, 72909.648438], [241.195007, 49095.523438], [243.210358, 35065.664062], [245.190582, 21734.927734], [322.227234, 22743.365234], [323.271637, 279924.71875], [330.16629, 21078.021484], [341.282379, 69202.65625], [357.204651, 22677.019531], [394.241089, 59525.613281], [396.255798, 120164.242188], [424.285553, 46287.675781], [462.235687, 41178.980469], [462.302704, 1527878.375], [462.370392, 22877.583984], [480.313354, 2830217.25], [498.324097, 950942.3125], [509.34082, 189219.484375], [527.350098, 36114.910156], [537.334595, 438986.9375], [555.265076, 20225.732422], [555.337769, 483883.0]], "ms2_explained_intensity": 0.9313}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "572.372000", "EXACTMASS": "554.339", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O6S/c1-19(5-10-26(32)30-18-27(33)34)23-8-9-24-22-7-6-20-17-21(31(4)15-16-38(35,36)37)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25H,5-18H2,1-4H3,(H,30,32)(H,33,34)(H,35,36,37)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357984", "EXTRACTSCAN": "896", "SCANS": "556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "556", "FORMULA": "C29H50N2O6S", "INCHIAUX": "JBWYCHCTLDORJF-PQTIYLFISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0536-2900740000-1dac0804f9f77bfd03ab"}, "peaks": [[51.366852, 25792.527344], [52.78236, 8506.830078], [53.368031, 48336.007812], [55.366779, 7644.723633], [55.369171, 20578.208984], [58.06583, 19504.894531], [59.70348, 17148.271484], [61.704941, 39325.207031], [67.054893, 23387.263672], [70.065849, 19659.197266], [76.039917, 55516.285156], [79.054764, 10879.111328], [81.070412, 70069.296875], [83.086243, 12173.366211], [85.065361, 13356.295898], [92.550598, 46294.09375], [93.033737, 10666.286133], [93.070221, 58325.636719], [95.085854, 78412.796875], [105.070213, 45032.050781], [107.042709, 7968.493164], [107.085808, 70309.414062], [109.101387, 66438.273438], [111.924393, 8802.257812], [119.085602, 34525.0], [121.101196, 82333.21875], [122.026772, 13728.488281], [123.116852, 16694.007812], [123.913902, 8432.671875], [131.085449, 19508.822266], [133.101044, 50131.347656], [133.401764, 7088.281738], [135.116852, 84330.546875], [137.13237, 8068.512207], [140.037399, 1232473.5], [143.086273, 10592.760742], [144.081024, 12491.53125], [145.100952, 42845.21875], [147.116669, 65325.773438], [149.095993, 8320.418945], [149.132446, 76276.820312], [151.11174, 11235.799805], [157.101044, 9962.208008], [158.081406, 24634.289062], [159.116745, 55967.394531], [161.131638, 45869.433594], [163.111588, 16170.231445], [163.147903, 35390.773438], [165.128006, 12507.363281], [173.132309, 32533.128906], [174.090668, 17109.644531], [175.14827, 20623.054688], [177.127228, 58847.453125], [177.163605, 19324.869141], [185.132233, 25355.253906], [187.147125, 44841.523438], [189.163803, 31675.535156], [191.142807, 14713.551758], [199.147781, 19111.875], [201.16391, 27249.130859], [202.084045, 9230.462891], [203.179169, 22003.144531], [205.158493, 10762.386719], [213.163376, 57946.988281], [215.17981, 19487.734375], [217.194611, 18233.96875], [218.375717, 7906.277832], [227.178894, 18798.496094], [229.194962, 9863.99707], [241.19371, 14504.953125], [255.20993, 8989.375], [323.272766, 112449.640625], [341.283356, 35134.128906], [394.024231, 8415.923828], [394.241943, 28627.966797], [396.25473, 42867.09375], [416.316254, 13388.077148], [424.293488, 10371.685547], [448.900452, 8372.074219], [462.234344, 13988.21875], [462.302521, 536256.4375], [462.369507, 10168.356445], [466.295441, 26486.679688], [480.313568, 983212.6875], [481.317841, 18699.980469], [484.307007, 18474.253906], [485.372711, 22980.759766], [498.32373, 423180.53125], [509.340942, 96503.25], [527.347778, 31442.230469], [537.334717, 312544.6875], [541.330444, 19336.453125], [554.335693, 12511.473633], [555.345398, 719939.3125], [572.348511, 47050.152344], [572.440186, 62123.078125]], "ms2_explained_intensity": 0.9404}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "572.373000", "EXACTMASS": "554.339", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O6S/c1-19(5-10-26(32)30-18-27(33)34)23-8-9-24-22-7-6-20-17-21(31(4)15-16-38(35,36)37)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25H,5-18H2,1-4H3,(H,30,32)(H,33,34)(H,35,36,37)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357985", "EXTRACTSCAN": "897", "SCANS": "557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "557", "FORMULA": "C29H50N2O6S", "INCHIAUX": "JBWYCHCTLDORJF-PQTIYLFISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-052f-1900230000-e2301c1f229d3e8f1ef9"}, "peaks": [[53.368038, 10519.173828], [58.065819, 9899.746094], [61.704979, 14264.548828], [64.430206, 2759.655029], [67.054817, 5191.393555], [76.039948, 18747.337891], [79.054573, 5419.463867], [81.070557, 21521.392578], [83.0858, 3568.697998], [85.690811, 3172.326172], [91.054588, 4545.92627], [91.147667, 3138.087646], [91.424812, 2887.787598], [92.552948, 14790.280273], [93.070251, 20289.167969], [95.060219, 3306.770752], [95.085876, 23626.578125], [96.995438, 3528.925049], [98.851723, 2946.388184], [104.35656, 2782.222656], [105.070236, 32999.980469], [107.085648, 20715.683594], [109.101387, 21387.205078], [110.07148, 5661.825684], [111.080994, 4477.024902], [114.556763, 3390.736328], [119.085411, 12387.865234], [121.101311, 23047.810547], [122.027031, 6465.349121], [123.116898, 7191.983887], [130.065186, 25192.677734], [131.085388, 5226.149414], [133.100754, 18552.492188], [135.116791, 33513.582031], [137.059494, 7274.745605], [140.03746, 558176.375], [143.072525, 3275.783447], [144.080643, 13446.364258], [145.051956, 3259.776123], [145.100937, 9972.120117], [146.060272, 4155.161133], [147.116196, 17130.689453], [149.096619, 3034.83667], [149.132263, 22098.181641], [151.11142, 5354.099609], [156.076935, 5606.937012], [157.065491, 3589.800049], [157.102081, 3937.812012], [158.081146, 7942.518555], [158.09549, 4537.948242], [159.068222, 7393.788574], [159.11644, 16306.5625], [160.075287, 18019.427734], [161.132355, 16587.320312], [163.111145, 7629.932129], [163.14827, 14323.494141], [173.132904, 8544.558594], [174.091431, 32735.847656], [175.111679, 3873.987305], [175.148041, 9359.041016], [177.126816, 17548.619141], [177.164032, 6979.729492], [185.132568, 6157.929199], [187.148178, 12284.34375], [189.163895, 8858.986328], [191.142929, 7683.118164], [199.147415, 3976.383789], [201.16301, 7843.015625], [202.085953, 17173.777344], [203.179642, 7443.942383], [213.16333, 12673.02832], [215.179184, 6765.982422], [217.158585, 4451.664062], [217.195084, 5093.497559], [219.174072, 3354.725586], [227.17865, 6619.579102], [229.195831, 3290.811523], [242.095337, 3179.762451], [245.189835, 4272.201172], [266.1745, 3705.056885], [310.79187, 3373.366211], [323.271393, 24585.441406], [326.414001, 3525.768066], [341.283203, 18286.109375], [397.530365, 3439.027588], [416.315826, 17384.605469], [462.311462, 4180.491699], [480.31366, 202557.859375], [498.325562, 49167.824219], [509.340332, 26145.203125], [537.335449, 61089.394531], [540.224731, 4105.933594], [555.345947, 281794.03125], [572.335327, 17069.917969], [572.408081, 21497.986328]], "ms2_explained_intensity": 0.9412}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.385000", "EXACTMASS": "576.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H52N2O7/c1-18(6-11-27(36)33-17-28(37)38)24-9-10-25-23-8-7-21-16-22(34-29(30(39)40)19(2)41-20(3)35)12-14-31(21,4)26(23)13-15-32(24,25)5/h18-19,21-26,29,34H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19-,21-,22?,23+,24-,25+,26+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357986", "EXTRACTSCAN": "898", "SCANS": "558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "558", "FORMULA": "C32H52N2O7", "INCHIAUX": "TXHIKMJVCGFGEN-GKVSKCDOSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-2911040000-8f243b24b516480531b0"}, "peaks": [[50.577221, 77424.367188], [51.647659, 56872.769531], [55.814308, 68945.109375], [56.05019, 274188.375], [57.351688, 71498.453125], [64.151176, 361581.8125], [64.153671, 234234.265625], [67.054916, 204381.734375], [69.070587, 123364.21875], [74.060753, 189573.140625], [76.039978, 886430.625], [79.05455, 251899.53125], [81.066841, 70227.203125], [81.070511, 813451.3125], [83.086082, 180239.078125], [84.045059, 102632.953125], [85.065277, 128662.382812], [91.054611, 176152.578125], [92.548721, 236150.71875], [92.555054, 252234.609375], [93.070419, 766712.1875], [95.085938, 1030235.5625], [97.101913, 75138.882812], [102.048393, 103052.992188], [102.05529, 2420366.5], [104.86731, 73102.367188], [105.070259, 443184.84375], [107.079117, 92387.21875], [107.085831, 1056217.25], [109.101463, 791759.25], [117.069946, 70607.101562], [119.085602, 612247.125], [120.065529, 478704.9375], [121.101189, 926592.625], [123.080772, 65486.558594], [123.116829, 184033.71875], [130.065247, 145894.0], [131.085541, 410046.65625], [133.10112, 750965.5], [135.11673, 1427613.875], [137.132614, 108953.554688], [138.091202, 82578.351562], [143.07283, 372104.8125], [143.08432, 136075.21875], [144.065399, 830467.25], [144.080612, 1333785.0], [145.101089, 613735.25], [147.116821, 744233.3125], [149.096054, 123244.710938], [149.132248, 777534.125], [151.111557, 237562.75], [156.080536, 796610.375], [157.101105, 166920.796875], [158.080811, 474216.5], [159.116623, 910279.9375], [161.132278, 610851.0625], [162.075806, 2398269.5], [163.112076, 348670.96875], [163.147964, 481320.65625], [165.127747, 154849.140625], [171.115601, 141720.921875], [173.132629, 416044.8125], [175.147903, 369378.90625], [177.127472, 789468.375], [177.163498, 282552.21875], [179.143066, 110389.257812], [184.111252, 77872.179688], [185.132523, 243993.5625], [187.148743, 462468.96875], [189.163208, 518044.09375], [191.142319, 241053.625], [199.147751, 262852.625], [201.163269, 216619.6875], [203.179153, 364870.90625], [205.157898, 109863.328125], [212.128433, 92780.609375], [213.164062, 506162.84375], [215.178497, 257844.890625], [217.158493, 108406.257812], [217.195694, 175904.171875], [227.179047, 383466.375], [229.195389, 145344.5625], [231.173996, 210032.0], [241.194824, 325946.46875], [245.189255, 93894.53125], [252.158646, 178116.328125], [254.17453, 88009.882812], [259.206055, 109613.28125], [266.174713, 134107.765625], [267.211243, 88482.007812], [280.190369, 111719.476562], [306.208679, 117242.585938], [323.273315, 1428520.375], [341.243378, 137939.78125], [341.283325, 1465535.375], [344.664093, 75392.703125], [396.376892, 83045.664062], [416.315216, 1325067.125], [484.323456, 147760.875], [502.33078, 1336164.75], [515.359985, 88414.75], [517.364319, 454662.09375], [533.375427, 137998.28125], [559.356018, 162681.234375], [577.36792, 11510523.0], [583.997864, 88016.328125]], "ms2_explained_intensity": 0.7409}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.386000", "EXACTMASS": "576.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H52N2O7/c1-18(6-11-27(36)33-17-28(37)38)24-9-10-25-23-8-7-21-16-22(34-29(30(39)40)19(2)41-20(3)35)12-14-31(21,4)26(23)13-15-32(24,25)5/h18-19,21-26,29,34H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19-,21-,22?,23+,24-,25+,26+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357987", "EXTRACTSCAN": "899", "SCANS": "559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "559", "FORMULA": "C32H52N2O7", "INCHIAUX": "TXHIKMJVCGFGEN-GKVSKCDOSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00or-2911030000-a8499d41e426ddbb6171"}, "peaks": [[50.543018, 40291.203125], [55.054989, 101562.945312], [55.292721, 40574.078125], [56.05035, 392336.21875], [57.484718, 229672.203125], [59.606022, 38130.929688], [62.152359, 66130.695312], [64.153748, 386105.21875], [65.457497, 50461.050781], [67.055054, 347747.21875], [69.070534, 132465.765625], [74.060623, 216423.015625], [74.846603, 42738.289062], [75.672043, 40879.742188], [76.039978, 1751017.75], [79.054977, 311484.6875], [81.070457, 1035811.6875], [83.086067, 384151.34375], [84.04493, 114668.9375], [85.065514, 127263.429688], [91.054771, 230594.453125], [92.552727, 358268.5], [93.070351, 984628.5625], [93.079323, 49214.65625], [95.085983, 1513622.375], [97.101402, 156400.625], [102.055313, 2791339.5], [102.06234, 82323.960938], [105.070198, 701243.0625], [107.085823, 1501101.75], [109.065208, 114153.453125], [109.101463, 1165849.75], [111.080566, 171064.578125], [112.075996, 112475.007812], [116.071007, 129536.351562], [117.070267, 105894.210938], [119.085716, 853880.625], [120.065712, 667077.25], [121.064133, 49198.476562], [121.101288, 1649786.0], [121.110222, 64534.003906], [123.08075, 166904.625], [123.116829, 327456.90625], [125.096237, 128292.273438], [129.07019, 71848.390625], [131.085297, 467211.78125], [133.101059, 1255189.125], [135.106262, 70764.804688], [135.108841, 40802.445312], [135.11673, 1944432.125], [137.096008, 199168.3125], [137.132217, 96325.273438], [138.09111, 46784.808594], [143.073257, 71694.8125], [143.085526, 164865.546875], [144.065384, 1026518.1875], [144.080643, 149709.453125], [144.090729, 55362.742188], [145.101105, 759530.3125], [147.116653, 1232547.25], [149.09668, 237412.71875], [149.13237, 1612448.875], [151.111481, 385394.71875], [151.148148, 82248.054688], [153.127777, 60817.183594], [156.080551, 110058.929688], [157.100891, 357960.125], [158.080872, 749306.125], [159.076035, 87713.632812], [159.116684, 1152055.125], [161.13237, 1107447.5], [161.144547, 43860.03125], [162.061707, 56604.578125], [162.06485, 38582.996094], [162.075836, 2735810.0], [162.089645, 66698.257812], [163.111572, 497948.5625], [163.147903, 1047943.5], [165.126862, 273093.375], [169.100891, 52052.375], [171.115952, 354146.59375], [172.096222, 307185.53125], [173.132111, 765190.3125], [175.111542, 99361.414062], [175.147858, 629428.25], [177.127213, 1597539.75], [177.162933, 434849.125], [179.143158, 183164.953125], [183.118546, 62375.382812], [184.097061, 81566.140625], [185.132416, 395077.09375], [186.112427, 105416.234375], [186.550705, 58773.425781], [187.14798, 797957.375], [189.12767, 97860.34375], [189.163681, 659215.25], [191.143158, 528881.9375], [191.180328, 80921.234375], [193.158966, 84779.484375], [198.112778, 116434.40625], [199.147888, 421950.34375], [200.128891, 73046.96875], [201.163437, 510598.375], [203.143372, 105637.5625], [203.178879, 429101.375], [205.159317, 212776.78125], [211.147446, 75537.789062], [212.127945, 90741.859375], [213.163422, 806455.3125], [215.179016, 444183.09375], [217.158829, 106912.796875], [217.19455, 342448.21875], [219.174591, 148967.234375], [224.127426, 84329.367188], [226.143829, 194634.171875], [227.179077, 651594.8125], [229.195969, 207061.34375], [231.173935, 328408.28125], [233.189972, 83804.382812], [238.143799, 138155.03125], [239.179947, 68474.46875], [240.159546, 208208.453125], [241.194458, 564786.1875], [243.211182, 175564.65625], [245.190796, 203423.875], [245.226242, 82436.875], [252.159561, 262802.84375], [253.195068, 82712.171875], [254.174911, 180274.984375], [255.210098, 63720.019531], [257.226624, 68512.421875], [259.205475, 106080.492188], [266.175262, 173279.640625], [267.211548, 132818.546875], [268.191498, 92859.53125], [280.19101, 172778.09375], [281.22522, 84962.226562], [294.207275, 103891.796875], [299.273773, 88591.15625], [306.207031, 121026.125], [320.220886, 84160.445312], [321.257629, 132286.25], [323.272949, 2406542.0], [334.237885, 58303.390625], [339.266968, 241891.484375], [341.283386, 1943011.125], [360.253387, 60499.613281], [375.515869, 60317.242188], [398.312042, 56281.539062], [414.301147, 183371.265625], [416.315521, 1866758.375], [442.329437, 62881.566406], [485.302612, 53816.464844], [499.355804, 149302.09375], [502.336884, 166123.734375], [517.363159, 4172825.75], [531.380676, 73492.898438], [559.373413, 1295996.125], [560.332458, 144115.78125], [577.382996, 7788791.0]], "ms2_explained_intensity": 0.8592}, {"metadata": {"COMPOUND_NAME": "O-succinyl homoserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "635.389000", "EXACTMASS": "634.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H54N2O9/c1-20(4-9-28(37)35-19-30(40)41)24-7-8-25-23-6-5-21-18-22(12-15-33(21,2)26(23)13-16-34(24,25)3)36-27(32(43)44)14-17-45-31(42)11-10-29(38)39/h20-27,36H,4-19H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)(H,43,44)/t20-,21-,22?,23+,24-,25+,26+,27+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357988", "EXTRACTSCAN": "900", "SCANS": "560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "560", "FORMULA": "C34H54N2O9", "INCHIAUX": "STHBLEVTDQYJTR-JIARDHNPSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-00dr-2931002000-ca758b2d432b10cf672b"}, "peaks": [[55.05489, 2891.864258], [56.05024, 9819.483398], [59.553322, 3050.476807], [67.054909, 2795.489502], [69.070328, 3573.427002], [69.612488, 2642.92749], [70.595192, 3314.475098], [70.598717, 9817.080078], [74.060791, 20791.408203], [76.039963, 30078.662109], [79.054787, 6455.806641], [81.070457, 23464.041016], [82.667511, 2808.364746], [83.086098, 3841.318848], [88.166611, 3898.487061], [91.054626, 5476.792969], [92.55011, 18788.345703], [92.556259, 5940.184082], [93.070328, 19529.359375], [95.085953, 25797.333984], [101.023537, 4296.252441], [102.055237, 83554.015625], [105.070229, 28356.970703], [107.085747, 24902.957031], [109.101349, 20560.984375], [112.076103, 3713.143799], [117.069763, 3258.477539], [118.034248, 3363.505127], [119.085648, 17259.378906], [120.06572, 37479.71875], [121.101387, 32380.121094], [122.224159, 3402.083984], [122.727127, 3053.186523], [123.792236, 3329.177734], [126.055107, 4063.070557], [127.785858, 3146.878418], [130.065369, 6821.571289], [131.085419, 8564.772461], [132.081436, 3743.614502], [133.101349, 22213.837891], [135.116669, 36651.273438], [137.096207, 3046.615967], [138.277481, 2998.156982], [141.481506, 3658.595947], [143.085693, 6913.19043], [144.080765, 10661.041992], [145.100952, 19299.433594], [146.060028, 6145.874023], [147.116364, 22294.349609], [149.09642, 4814.465332], [149.13269, 30828.736328], [156.08165, 3555.478027], [157.101151, 8007.188965], [158.081253, 14297.726562], [159.116562, 19170.255859], [160.07576, 10862.84082], [161.132294, 15276.984375], [163.111603, 13424.551758], [163.147446, 16847.621094], [171.117157, 3425.353516], [173.132782, 10770.626953], [174.077774, 4526.978516], [174.090607, 15799.470703], [175.095322, 4865.208496], [175.148071, 10327.137695], [177.127182, 22754.109375], [177.163834, 10221.175781], [179.142227, 3912.956787], [185.133087, 7150.529785], [187.147888, 13333.112305], [189.163742, 12850.131836], [191.143127, 9654.317383], [199.147522, 6208.136719], [201.163101, 9746.71582], [203.180069, 7276.345215], [205.159515, 4718.312012], [213.164261, 12511.339844], [215.179749, 10166.451172], [217.194412, 4685.907715], [220.081253, 152339.5], [227.17923, 13129.344727], [229.195816, 4863.770508], [231.17363, 6737.753906], [240.158783, 4520.963867], [241.194778, 13414.768555], [245.190033, 4178.536133], [263.057861, 3715.087402], [266.175385, 3519.875732], [323.272675, 42017.734375], [334.238312, 3588.34375], [341.283966, 38424.734375], [416.315643, 42055.867188], [417.179657, 5293.799316], [635.388672, 186082.34375]], "ms2_explained_intensity": 0.8002}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.404000", "EXACTMASS": "536.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O3/c1-23(9-14-31(37)36-22-32(38)39)28-12-13-29-27-11-10-25-21-26(35-20-17-24-7-5-4-6-8-24)15-18-33(25,2)30(27)16-19-34(28,29)3/h4-8,23,25-30,35H,9-22H2,1-3H3,(H,36,37)(H,38,39)/t23-,25-,26?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357989", "EXTRACTSCAN": "901", "SCANS": "561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "561", "FORMULA": "C34H52N2O3", "INCHIAUX": "QJSUEEVIOLSQIY-RULMCZSHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-052r-1910030000-c001973b222d757db4f8"}, "peaks": [[50.016151, 19409.878906], [51.021858, 13340.794922], [51.024052, 40479.039062], [51.45266, 11366.108398], [51.53931, 12084.421875], [53.03952, 63087.042969], [55.018749, 50236.898438], [55.055038, 324994.0], [55.05772, 17188.066406], [57.070728, 30676.115234], [58.432541, 11638.192383], [59.70657, 54178.089844], [59.708172, 287882.40625], [59.711578, 1787196.5], [63.460411, 14530.195312], [65.039543, 51297.285156], [67.054947, 944236.6875], [67.885712, 14597.703125], [69.034576, 13473.112305], [69.066994, 24808.769531], [69.070541, 369626.5], [71.086113, 13322.850586], [76.03994, 3636513.5], [77.03878, 117629.296875], [78.046928, 19614.431641], [79.04985, 18117.109375], [79.054787, 1149948.625], [79.059547, 34551.976562], [79.061699, 18632.595703], [81.070427, 3183085.0], [83.049507, 113990.15625], [83.086067, 950233.5], [84.0448, 44273.660156], [85.065277, 309416.59375], [91.04895, 36786.460938], [91.054619, 711119.0625], [92.548729, 60113.21875], [92.555031, 32633.714844], [93.070297, 2576503.0], [95.049599, 229048.6875], [95.085907, 4067983.25], [95.098503, 31821.990234], [97.065086, 219169.8125], [97.101562, 288490.53125], [98.060539, 75711.890625], [99.08091, 58337.550781], [103.054413, 273502.28125], [104.0625, 22932.646484], [105.038834, 27815.158203], [105.046349, 67066.929688], [105.051407, 64641.898438], [105.055527, 185629.25], [105.058548, 188258.3125], [105.070137, 25104720.0], [105.082077, 94119.25], [105.084938, 193434.21875], [105.097382, 38942.128906], [106.073471, 45261.007812], [107.049316, 24743.412109], [107.085716, 4430982.0], [107.100731, 23008.488281], [109.064972, 302669.25], [109.095413, 40937.882812], [109.101349, 3202213.75], [110.060188, 22002.9375], [110.096687, 43610.707031], [111.080643, 457866.84375], [111.088402, 23209.789062], [111.117157, 78301.601562], [112.039543, 35601.597656], [112.075798, 355678.5625], [113.096031, 35858.695312], [114.054909, 97009.789062], [115.054573, 29846.011719], [117.070053, 280654.03125], [119.06131, 16259.317383], [119.078987, 28932.427734], [119.085602, 2003479.875], [120.080833, 355674.9375], [120.088943, 24852.087891], [121.064972, 89925.710938], [121.094437, 63499.183594], [121.101212, 4106111.25], [122.057732, 16390.654297], [122.073212, 28443.603516], [122.078247, 91941.976562], [122.081917, 87321.15625], [122.096451, 12109277.0], [122.111313, 41208.179688], [122.114952, 85535.375], [122.130623, 18084.158203], [123.080437, 437228.6875], [123.099457, 36334.675781], [123.109558, 12481.249023], [123.116783, 977647.4375], [125.096123, 238560.875], [126.091072, 104345.890625], [127.075233, 41247.753906], [128.062302, 36002.730469], [129.069702, 129832.148438], [130.04985, 71015.171875], [130.065186, 111603.859375], [130.077667, 40760.003906], [131.068954, 55088.535156], [131.085388, 1133543.125], [133.065643, 20387.582031], [133.101044, 2886168.25], [134.347641, 70579.867188], [135.080658, 292008.3125], [135.08876, 9999.226562], [135.108871, 88267.9375], [135.116638, 4855612.5], [135.138107, 29805.542969], [137.095978, 400572.125], [137.132294, 265601.21875], [138.091187, 286411.09375], [139.11145, 94308.367188], [140.070023, 27136.916016], [140.106857, 49608.265625], [141.069016, 20750.484375], [142.049759, 40640.292969], [142.077271, 26348.388672], [142.086716, 31278.433594], [143.085297, 418204.65625], [144.065201, 35663.605469], [144.092896, 75391.929688], [144.209061, 18125.212891], [145.09227, 33434.0625], [145.100937, 1935494.75], [146.096176, 16037.78418], [147.080597, 53092.191406], [147.1073, 24471.753906], [147.116562, 2603374.75], [149.095932, 501420.40625], [149.106293, 20974.783203], [149.122711, 32276.332031], [149.132263, 3259560.25], [151.102356, 15544.726562], [151.111511, 702228.0625], [151.147522, 89642.09375], [152.106766, 136598.984375], [153.127548, 41164.523438], [154.122055, 26437.75], [155.085007, 40939.847656], [156.064926, 111230.460938], [156.092865, 34554.058594], [157.087906, 27804.253906], [157.100952, 673783.6875], [158.07019, 22916.765625], [158.080902, 1389592.375], [158.108887, 41327.398438], [159.106583, 51311.492188], [159.116562, 2708032.5], [160.111359, 25768.396484], [161.096176, 99676.0625], [161.132156, 2106974.0], [163.111465, 1421911.125], [163.133057, 33323.175781], [163.136673, 22528.876953], [163.147766, 1983495.125], [164.105591, 26998.925781], [165.127182, 505091.0625], [165.163681, 38490.394531], [166.08606, 42570.421875], [166.123093, 71563.789062], [169.101303, 48523.0], [170.080139, 17767.404297], [170.108856, 16398.238281], [171.116516, 648625.125], [172.096588, 356994.84375], [172.123779, 20421.466797], [173.110275, 19032.228516], [173.132202, 1242002.75], [175.111786, 217609.625], [175.147766, 1191578.5], [177.114868, 50778.347656], [177.127106, 3576693.5], [177.16301, 785473.3125], [178.158051, 17842.195312], [179.142715, 310655.8125], [180.138611, 44411.035156], [183.116943, 81373.15625], [184.096619, 204718.625], [185.115601, 28487.714844], [185.118423, 14240.624023], [185.13208, 659164.0625], [186.112152, 139180.109375], [186.138809, 28075.9375], [187.147858, 1340018.875], [189.127762, 191778.4375], [189.144913, 20730.923828], [189.149704, 15844.429688], [189.163452, 1164417.625], [191.128616, 17638.373047], [191.1427, 954159.9375], [191.160675, 31894.570312], [191.178726, 120086.96875], [192.137268, 20887.421875], [193.158661, 125047.84375], [194.153778, 35401.710938], [196.096283, 19268.791016], [197.131927, 92949.859375], [198.111984, 174720.421875], [198.140717, 27242.496094], [199.147827, 655605.9375], [200.127121, 91179.929688], [200.15567, 20358.630859], [201.163345, 806896.5625], [202.085861, 36585.371094], [203.090012, 31624.0625], [203.143311, 177311.203125], [203.179092, 833771.5625], [203.198685, 30065.857422], [205.158356, 377390.40625], [205.194351, 47155.203125], [206.154099, 21865.375], [207.174088, 55196.628906], [210.112289, 67022.429688], [211.148514, 90970.617188], [212.127808, 115218.796875], [213.146835, 11804.84082], [213.163315, 1259048.0], [214.143112, 25938.945312], [215.1465, 17742.269531], [215.179016, 754111.3125], [217.159042, 270833.875], [217.194504, 555004.1875], [217.216187, 26079.134766], [219.17395, 199339.171875], [219.209824, 27402.435547], [224.128067, 84346.226562], [225.164139, 69191.554688], [226.143173, 181610.1875], [227.156021, 28765.121094], [227.179001, 801966.4375], [228.159119, 18374.585938], [229.158585, 36213.96875], [229.19458, 290065.9375], [231.174103, 527827.5625], [231.209045, 172209.609375], [233.189941, 176711.40625], [234.148605, 33896.257812], [238.143326, 189177.171875], [239.179291, 63867.710938], [240.158493, 191051.625], [241.169479, 30120.757812], [241.194534, 837129.875], [243.173828, 18062.425781], [243.21022, 243415.046875], [245.189575, 305814.25], [245.226486, 81311.578125], [247.205719, 56893.261719], [250.14389, 29189.341797], [250.281418, 15422.388672], [252.158951, 315258.375], [252.264435, 16282.341797], [253.194626, 112357.539062], [254.174438, 110459.609375], [255.210892, 104524.25], [257.225128, 86553.179688], [259.204803, 239660.0], [259.23111, 19098.820312], [259.244629, 17885.943359], [264.159546, 26830.322266], [266.174377, 115753.492188], [267.210419, 177855.875], [268.188904, 45327.875], [271.205994, 19047.978516], [273.220673, 24909.478516], [280.189789, 102525.523438], [281.225189, 87194.640625], [282.205109, 22142.861328], [283.240814, 22367.974609], [285.221619, 48220.980469], [292.190155, 21475.875], [294.205078, 64840.957031], [294.235382, 21242.734375], [295.240082, 45188.246094], [297.256958, 107271.25], [299.236389, 61688.132812], [299.273041, 124275.648438], [306.205627, 95616.367188], [308.2211, 64442.972656], [313.2854, 28685.40625], [320.220551, 77560.03125], [323.272736, 1602386.0], [334.23642, 48540.132812], [341.283173, 1140305.625], [370.310852, 36142.496094], [398.305267, 36390.351562], [416.170349, 56288.683594], [416.315369, 372483.1875], [445.333862, 16778.648438], [461.389435, 23398.103516], [462.370331, 147557.96875], [475.40451, 30847.429688], [519.392639, 99764.65625], [537.136658, 37311.628906], [537.184631, 72126.21875], [537.232727, 203990.015625], [537.266907, 118119.617188], [537.403992, 34757080.0], [537.538513, 266507.90625], [537.572876, 297866.34375], [537.621033, 93832.882812], [537.669434, 42309.78125], [537.715515, 39363.375], [538.406494, 235973.1875]], "ms2_explained_intensity": 0.7642}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.405000", "EXACTMASS": "536.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O3/c1-23(9-14-31(37)36-22-32(38)39)28-12-13-29-27-11-10-25-21-26(35-20-17-24-7-5-4-6-8-24)15-18-33(25,2)30(27)16-19-34(28,29)3/h4-8,23,25-30,35H,9-22H2,1-3H3,(H,36,37)(H,38,39)/t23-,25-,26?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357990", "EXTRACTSCAN": "902", "SCANS": "562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "562", "FORMULA": "C34H52N2O3", "INCHIAUX": "QJSUEEVIOLSQIY-RULMCZSHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-052r-1910030000-7fb076e7dd86765be312"}, "peaks": [[55.018902, 138135.703125], [55.05508, 779398.25], [59.708191, 667716.9375], [59.711521, 4806492.5], [61.4352, 138725.140625], [67.055054, 1492116.25], [69.07048, 709409.125], [76.03997, 6597388.0], [76.193947, 144343.859375], [77.039131, 345193.4375], [79.054863, 1971810.0], [81.070457, 5618166.0], [83.08606, 1720264.75], [85.065376, 438036.5625], [88.287239, 164243.765625], [91.054688, 1187145.375], [92.55336, 686408.25], [93.070328, 4427333.0], [93.075272, 104021.226562], [95.049461, 554821.0], [95.085968, 7196068.0], [97.065041, 244597.328125], [97.101463, 672390.5625], [103.054604, 816540.9375], [105.055603, 370816.71875], [105.070168, 64257544.0], [105.081558, 270368.59375], [105.084427, 377252.90625], [106.073776, 356525.875], [107.078117, 213835.625], [107.085747, 7650441.5], [107.093246, 223411.765625], [109.065193, 680937.3125], [109.095497, 112617.703125], [109.101387, 5620758.0], [111.080727, 713640.5], [112.075974, 661869.3125], [115.054237, 231484.953125], [117.069969, 502475.75], [119.085632, 3549534.5], [120.080399, 382983.96875], [121.101212, 7697789.5], [122.096489, 26570164.0], [123.080704, 773577.125], [123.116852, 1685828.625], [125.09613, 400488.46875], [130.065109, 216873.171875], [131.085327, 2072401.5], [133.101089, 5925684.0], [135.080154, 336445.125], [135.106247, 303543.75], [135.109146, 200883.78125], [135.116699, 8998125.0], [135.127213, 226876.5], [137.095627, 794997.0625], [137.132385, 412398.625], [138.091263, 435125.53125], [139.112411, 216671.953125], [143.085602, 484377.09375], [144.093185, 226287.953125], [145.101028, 3628894.75], [147.116638, 5188251.0], [149.096176, 1064515.0], [149.132339, 6347966.5], [149.14447, 299548.375], [151.111725, 1247414.0], [151.148544, 209926.625], [152.106873, 215296.265625], [157.100876, 1193509.625], [158.080963, 2786457.5], [159.103409, 228899.0], [159.116608, 5093493.0], [161.132278, 4414544.0], [163.11145, 2611638.25], [163.147781, 3628614.75], [165.127167, 972315.5625], [171.116684, 1149295.25], [172.097183, 710698.0625], [173.132263, 2603906.5], [175.111816, 612467.8125], [175.147873, 2458262.0], [177.127182, 7059270.5], [177.163177, 1638241.0], [179.14267, 833135.5625], [183.117249, 229826.703125], [184.097061, 400959.53125], [185.131943, 1692861.25], [186.11235, 381331.5], [187.147934, 2760264.75], [189.127762, 456199.71875], [189.163513, 2555462.0], [191.142868, 2115626.5], [191.179031, 244143.0], [193.159424, 198138.625], [198.112061, 368345.78125], [199.148346, 1370782.75], [200.126938, 219156.171875], [201.163513, 1905855.25], [203.143555, 407271.3125], [203.178818, 1573949.875], [205.158371, 1175619.875], [210.111923, 219581.453125], [211.148926, 204093.125], [212.127228, 289680.15625], [213.163528, 2818093.0], [215.179062, 1526753.625], [217.158691, 712346.0625], [217.193283, 1020438.4375], [219.173874, 509816.1875], [224.12883, 208773.328125], [225.161819, 181287.78125], [226.143585, 285101.125], [227.179077, 1981264.25], [229.195328, 706882.75], [231.174271, 1434217.75], [231.210342, 380629.78125], [233.190598, 462725.15625], [238.14444, 444386.3125], [238.932281, 190845.109375], [239.180573, 216066.09375], [240.159225, 398958.59375], [241.194733, 1894300.25], [243.210464, 491407.59375], [245.18959, 1106554.875], [252.159286, 759302.5], [253.194672, 396460.6875], [254.17511, 395092.5625], [259.205688, 358902.6875], [266.175537, 409453.875], [267.209991, 562244.4375], [268.190399, 256985.328125], [280.190063, 330834.71875], [281.227173, 341714.0], [283.242676, 203867.015625], [294.205994, 419514.25], [297.256653, 308081.375], [299.272308, 296473.09375], [306.205811, 339840.03125], [320.222687, 337761.40625], [323.272583, 4688334.0], [323.309723, 270938.6875], [341.28299, 4412267.0], [416.316132, 2067683.25], [537.234497, 646051.9375], [537.269897, 548015.25], [537.404358, 89906160.0], [538.406677, 1057837.5]], "ms2_explained_intensity": 0.7314}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "559.388000", "EXACTMASS": "536.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O3/c1-23(9-14-31(37)36-22-32(38)39)28-12-13-29-27-11-10-25-21-26(35-20-17-24-7-5-4-6-8-24)15-18-33(25,2)30(27)16-19-34(28,29)3/h4-8,23,25-30,35H,9-22H2,1-3H3,(H,36,37)(H,38,39)/t23-,25-,26?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357991", "EXTRACTSCAN": "903", "SCANS": "563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "563", "FORMULA": "C34H52N2O3", "INCHIAUX": "QJSUEEVIOLSQIY-RULMCZSHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0a4i-1400090000-147408ee827cab948683"}, "peaks": [[62.149921, 43046.457031], [62.15361, 10681.947266], [64.232101, 2497.241943], [76.039726, 3506.88208], [77.821861, 2632.620117], [81.070099, 4403.016113], [92.552109, 16006.09375], [93.070091, 7128.728516], [95.085609, 5185.881348], [105.070152, 18335.289062], [107.08522, 10817.151367], [119.085167, 7566.660156], [121.100616, 9565.785156], [122.158073, 3379.943115], [123.079773, 3477.180664], [123.116432, 4228.277832], [130.064819, 9175.429688], [131.0849, 5951.246094], [133.100113, 12681.459961], [135.115875, 8153.461914], [143.072144, 10255.021484], [143.084106, 5153.138184], [144.080597, 92407.375], [145.100296, 10603.821289], [147.116043, 6091.381348], [149.132065, 3866.283691], [156.079758, 9204.991211], [157.099899, 4797.946777], [159.115723, 13412.088867], [161.131607, 7265.967773], [163.111099, 4026.900146], [170.059662, 80277.007812], [170.096085, 3943.965088], [173.131317, 7571.021973], [175.146393, 3713.582275], [177.126205, 8053.349121], [182.095688, 4501.063965], [184.074615, 17924.947266], [185.130676, 4642.846191], [186.089676, 3455.577148], [198.091034, 18005.185547], [211.147522, 3535.420166], [361.913605, 3313.332764], [484.316956, 21015.845703], [502.328613, 4882.088379], [515.22113, 4174.597656], [515.359192, 16603.787109], [531.353699, 4746.094727], [559.348877, 694604.5625], [560.353882, 18010.451172]], "ms2_explained_intensity": 0.3755}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.410000", "EXACTMASS": "591.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O4/c1-22(4-11-33(41)39-21-34(42)43)29-8-9-30-27-7-5-24-18-25(12-15-35(24,2)31(27)13-16-36(29,30)3)37-17-14-23-20-38-32-10-6-26(40)19-28(23)32/h6,10,19-20,22,24-25,27,29-31,37-38,40H,4-5,7-9,11-18,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24-,25?,27+,29-,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357992", "EXTRACTSCAN": "904", "SCANS": "564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "564", "FORMULA": "C36H53N3O4", "INCHIAUX": "JDNOFWJVNJRIBQ-DYBVFJNLSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-03di-0900110000-1b96867e561ef2530129"}, "peaks": [[51.02383, 4464.868164], [55.055069, 26051.044922], [65.819382, 21096.96875], [65.823212, 176599.96875], [66.833023, 5013.742188], [67.05497, 48168.273438], [69.070541, 29068.894531], [70.062088, 4862.256836], [70.065826, 126232.078125], [76.035522, 8814.974609], [76.03994, 260334.921875], [76.051048, 12922.866211], [77.039467, 9256.670898], [78.952606, 4309.937988], [79.054787, 60270.871094], [81.070419, 205368.1875], [83.049683, 8161.359375], [83.086143, 44401.601562], [84.044411, 5022.644043], [84.081261, 11779.294922], [85.065277, 27039.853516], [85.06974, 5050.392578], [91.054657, 67164.171875], [92.551567, 26953.542969], [93.0644, 8119.273926], [93.070312, 204406.515625], [93.076424, 5900.645508], [95.04953, 12810.31543], [95.085922, 260573.328125], [95.090813, 3118.607422], [95.092239, 7952.129395], [97.064972, 11633.037109], [97.101486, 11558.526367], [103.054337, 8555.797852], [105.063026, 8015.752441], [105.070168, 214434.375], [106.065483, 8491.277344], [106.073219, 5541.512207], [107.049583, 5836.906738], [107.085777, 292949.84375], [107.09317, 13171.71875], [109.064949, 24773.767578], [109.101372, 207566.84375], [109.108887, 8619.292969], [111.080719, 25320.982422], [112.068207, 4278.277832], [112.075851, 24806.746094], [114.055557, 5963.736328], [114.089577, 4695.476074], [115.046288, 6535.158691], [115.054337, 188324.125], [115.060448, 3167.811279], [116.049667, 10307.754883], [117.057449, 91447.953125], [117.069908, 38627.722656], [117.149658, 5391.657715], [118.049858, 17841.257812], [118.064819, 17033.673828], [119.085571, 189739.640625], [119.091621, 4927.197266], [120.080566, 8293.703125], [121.064484, 12582.956055], [121.101212, 310487.53125], [121.110123, 11219.097656], [122.096474, 8732.125], [123.080597, 32049.783203], [123.116783, 65447.527344], [125.095909, 28374.861328], [126.091003, 9659.90332], [128.662933, 5114.486328], [129.070129, 11179.698242], [130.050018, 6328.059082], [130.065399, 20943.474609], [131.048859, 15702.484375], [131.073654, 8747.827148], [131.085388, 96089.101562], [132.06604, 7760.943359], [132.080673, 408569.125], [132.088547, 9388.447266], [133.052704, 9624.224609], [133.064819, 76073.882812], [133.101105, 225261.828125], [134.049988, 10264.143555], [134.059845, 147588.859375], [135.080139, 11839.789062], [135.105835, 9067.447266], [135.116684, 359354.625], [135.127289, 8771.237305], [137.095779, 30536.847656], [137.132324, 15905.118164], [138.090973, 17525.330078], [139.111191, 8338.99707], [142.065186, 68247.3125], [143.072769, 37046.382812], [143.085388, 42681.738281], [144.080658, 189923.6875], [144.092133, 9259.333008], [145.051163, 8042.220215], [145.083969, 9693.625977], [145.101028, 165098.84375], [146.059875, 18663.912109], [147.079773, 5844.431641], [147.116638, 232843.953125], [147.128311, 10490.177734], [148.075455, 135177.546875], [148.098511, 8016.308105], [149.096085, 31396.097656], [149.123077, 5148.675781], [149.132248, 241453.09375], [151.111588, 57847.210938], [151.147598, 5623.694824], [155.085098, 10949.307617], [156.065109, 18274.732422], [156.079788, 8282.519531], [157.100922, 64166.273438], [158.061005, 8188.143066], [158.080994, 163001.59375], [159.067261, 57876.820312], [159.103073, 9227.017578], [159.116592, 226883.671875], [160.015961, 10293.447266], [160.039734, 26774.662109], [160.047699, 64820.574219], [160.053909, 47877.324219], [160.075439, 9883510.0], [160.097443, 52818.992188], [160.103287, 62009.167969], [160.127274, 16643.714844], [160.141586, 7419.137695], [161.070023, 144650.265625], [161.095047, 10641.529297], [161.132156, 226231.28125], [162.091385, 9463.419922], [163.111435, 105929.0625], [163.147766, 127589.476562], [165.126953, 31918.537109], [166.122772, 8197.137695], [169.100769, 17428.941406], [171.116531, 60564.65625], [172.096344, 29142.341797], [173.132248, 114515.320312], [174.090866, 33060.902344], [175.085953, 8977.149414], [175.111893, 51031.925781], [175.147812, 153626.703125], [177.102203, 217595.703125], [177.126846, 261508.125], [177.162537, 54425.386719], [179.142975, 21116.4375], [183.116898, 15289.895508], [184.096802, 21036.408203], [185.132141, 92540.625], [186.111649, 11113.300781], [187.147964, 121392.445312], [189.127625, 48588.449219], [189.163452, 103612.015625], [191.142578, 81949.6875], [193.15918, 7959.404785], [197.132629, 19537.544922], [198.113007, 16937.505859], [199.14769, 73769.367188], [200.12886, 7041.005859], [201.128723, 6324.343262], [201.163574, 142624.28125], [203.1427, 26828.152344], [203.179276, 61779.589844], [205.158051, 36356.757812], [211.147964, 32245.447266], [212.127884, 16639.945312], [213.163101, 103557.117188], [215.144089, 13158.43457], [215.179062, 101020.390625], [217.158203, 32048.857422], [217.194489, 30919.707031], [219.174118, 16119.364258], [224.128265, 13140.146484], [225.163162, 20084.419922], [226.144302, 27995.693359], [227.179016, 82116.679688], [229.158035, 17647.691406], [229.194443, 46460.863281], [231.173767, 40046.066406], [231.210464, 14832.325195], [233.189346, 13042.147461], [238.142731, 34713.6875], [239.178864, 21898.050781], [240.15921, 15059.882812], [241.194504, 67425.679688], [243.173279, 13041.709961], [243.209854, 26491.353516], [245.189865, 38832.589844], [250.145676, 10405.552734], [252.158463, 44239.058594], [253.194168, 12527.796875], [254.175308, 14671.085938], [255.210083, 13269.783203], [257.190002, 19409.652344], [257.227844, 8072.305176], [259.206482, 16248.12793], [264.158997, 8396.869141], [265.194733, 8091.202637], [266.175018, 24997.066406], [267.212585, 12895.15918], [278.175293, 6428.70752], [279.209106, 9862.976562], [280.191803, 11189.114258], [281.225189, 10885.302734], [283.206909, 8833.110352], [285.22229, 6072.16748], [292.19043, 12318.078125], [294.207611, 10837.290039], [295.241211, 8880.295898], [297.223907, 6856.666504], [297.257904, 19507.181641], [299.272308, 7025.509277], [306.205383, 12888.519531], [320.223206, 12321.708008], [321.256439, 55904.261719], [323.272919, 165068.71875], [334.236877, 16608.994141], [339.26767, 87778.5625], [341.283325, 132618.28125], [370.309998, 38123.417969], [414.300049, 56788.910156], [416.314819, 102419.179688], [433.341888, 15658.766602], [443.327637, 26715.070312], [445.220337, 9169.941406], [445.341736, 1823060.5], [446.345764, 13993.738281], [459.356323, 7189.53418], [461.334625, 16212.917969], [471.358459, 6196.332031], [536.239441, 6459.748535], [575.382019, 26467.201172], [592.409973, 3179341.5], [592.605957, 18692.5], [593.409973, 30481.603516]], "ms2_explained_intensity": 0.8514}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.411000", "EXACTMASS": "591.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O4/c1-22(4-11-33(41)39-21-34(42)43)29-8-9-30-27-7-5-24-18-25(12-15-35(24,2)31(27)13-16-36(29,30)3)37-17-14-23-20-38-32-10-6-26(40)19-28(23)32/h6,10,19-20,22,24-25,27,29-31,37-38,40H,4-5,7-9,11-18,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24-,25?,27+,29-,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357993", "EXTRACTSCAN": "905", "SCANS": "565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "565", "FORMULA": "C36H53N3O4", "INCHIAUX": "JDNOFWJVNJRIBQ-DYBVFJNLSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-03di-0900010000-4626f52554a5418ddac1"}, "peaks": [[55.018761, 6869.689941], [55.054939, 35049.144531], [65.81945, 38551.328125], [65.823273, 283924.40625], [67.054932, 77041.1875], [69.070442, 32185.882812], [70.065811, 13679.129883], [76.039963, 572809.9375], [76.051071, 7893.561035], [77.03936, 11657.888672], [79.054787, 67325.429688], [81.070473, 312449.28125], [83.049492, 9119.313477], [83.086143, 94382.1875], [85.061653, 6213.080566], [85.065369, 65168.835938], [91.054543, 70950.742188], [92.550407, 58474.308594], [93.064377, 8606.741211], [93.070328, 237691.9375], [95.049492, 15937.43457], [95.085953, 379092.21875], [95.090897, 6143.08252], [95.092163, 13363.994141], [97.065033, 22817.808594], [97.101532, 33791.867188], [103.054398, 10139.324219], [105.063026, 12134.116211], [105.070137, 245550.609375], [107.085823, 440949.0], [107.091682, 8475.521484], [107.093193, 18419.123047], [109.065147, 14054.374023], [109.101448, 304458.3125], [111.080559, 46748.253906], [112.076057, 27029.804688], [114.055672, 14035.600586], [115.046204, 10179.236328], [115.054413, 268427.71875], [115.06105, 5280.682129], [117.057518, 142477.984375], [117.070084, 45922.886719], [118.049423, 14192.270508], [118.06546, 16191.817383], [119.01741, 8722.442383], [119.085617, 221520.8125], [121.064583, 14819.074219], [121.10128, 435605.65625], [121.110184, 18449.732422], [123.08049, 49339.601562], [123.116783, 108740.328125], [125.09623, 34281.519531], [128.061874, 8165.867676], [129.070084, 19097.095703], [130.064819, 36829.886719], [131.048843, 19360.460938], [131.07402, 10953.625977], [131.085495, 138176.0625], [132.044464, 10186.177734], [132.080719, 678980.375], [132.088196, 10673.963867], [133.053833, 13376.849609], [133.064514, 103326.539062], [133.101135, 301217.71875], [134.059937, 215655.296875], [135.080093, 22411.962891], [135.106018, 14668.109375], [135.11673, 540380.875], [137.095657, 38997.453125], [137.132309, 27228.341797], [138.0914, 21471.160156], [139.111191, 11490.341797], [141.070023, 7776.645996], [142.065109, 107509.632812], [143.0728, 56314.066406], [143.085373, 50744.582031], [144.080368, 80328.414062], [145.052032, 7737.541992], [145.101105, 269816.5625], [145.112839, 9279.163086], [146.060181, 20938.126953], [147.078979, 11705.416992], [147.116714, 371018.9375], [148.075562, 283735.8125], [148.08725, 14013.376953], [148.098953, 15275.974609], [149.095825, 52235.605469], [149.132324, 390260.71875], [149.144424, 16063.893555], [151.111511, 91580.726562], [152.107361, 13660.288086], [153.126114, 11822.378906], [156.065491, 16803.84375], [157.101212, 93961.71875], [158.081024, 174342.21875], [159.067703, 80399.109375], [159.116714, 314182.4375], [160.018539, 8465.633789], [160.023819, 16729.855469], [160.039856, 38279.128906], [160.047577, 114333.0], [160.053925, 70842.6875], [160.0755, 16525557.0], [160.103058, 99789.0], [160.118103, 23002.40625], [161.070114, 10720.963867], [161.078445, 26054.853516], [161.095642, 19703.644531], [161.132309, 314834.59375], [163.111633, 114267.757812], [163.147888, 261110.140625], [165.127151, 70192.835938], [169.100388, 19263.025391], [171.116516, 84738.984375], [172.096634, 60412.375], [173.132278, 201572.09375], [174.090881, 41204.914062], [175.086227, 9587.794922], [175.111862, 33619.753906], [175.147858, 160286.078125], [177.103256, 106445.0], [177.12709, 398194.15625], [177.162918, 111831.296875], [179.14357, 43737.039062], [183.115662, 12883.724609], [184.096741, 22854.667969], [185.132324, 96990.039062], [186.112396, 24502.087891], [187.147903, 182111.828125], [189.127945, 23364.101562], [189.163544, 202027.265625], [191.142715, 147075.125], [191.180054, 16335.921875], [193.158798, 15220.237305], [198.112808, 19062.595703], [199.147522, 105924.515625], [200.128265, 21500.609375], [201.163559, 138454.390625], [203.14296, 37229.332031], [203.178986, 124355.890625], [205.158936, 69599.414062], [210.112427, 11670.045898], [211.148026, 14736.019531], [212.127945, 25748.652344], [213.163223, 235924.0], [214.142715, 9933.494141], [215.179657, 119563.085938], [217.158691, 36000.730469], [217.195175, 91725.328125], [219.174332, 44180.453125], [224.128479, 13261.777344], [225.163498, 10715.733398], [226.144241, 45036.746094], [227.17923, 150608.65625], [229.19455, 69974.554688], [231.173584, 74581.828125], [231.210953, 23719.582031], [233.189377, 27631.470703], [238.142197, 38437.507812], [239.178741, 17641.771484], [240.159058, 51013.808594], [241.194565, 143929.859375], [243.210007, 38529.886719], [245.19014, 52510.875], [247.203903, 9810.116211], [252.158478, 82601.429688], [253.194748, 28895.832031], [254.175415, 36570.589844], [255.210312, 22536.013672], [257.226257, 12407.598633], [259.205383, 42188.753906], [266.174347, 29410.070312], [267.210419, 41036.714844], [280.191559, 23891.078125], [281.227203, 22330.160156], [282.205963, 11812.385742], [285.222595, 11870.827148], [294.206818, 12657.749023], [295.242249, 11418.924805], [297.221222, 13217.805664], [297.256042, 19548.976562], [299.239532, 9003.800781], [299.272675, 24653.501953], [306.205292, 23632.105469], [308.221466, 18437.632812], [320.222504, 21647.310547], [321.258789, 18707.730469], [322.235779, 10875.53418], [323.272827, 569944.4375], [334.236938, 21484.322266], [339.27002, 14691.444336], [341.283264, 470130.125], [370.309784, 174346.546875], [398.306061, 17602.873047], [416.315033, 349539.5], [427.331482, 11642.048828], [433.293579, 6082.117188], [433.341705, 400758.5625], [440.735229, 10398.74707], [443.330231, 12110.225586], [445.341858, 2127204.5], [446.345215, 19971.525391], [459.360565, 20255.765625], [462.133575, 11849.094727], [482.250397, 12574.423828], [574.398438, 11868.046875], [575.382324, 22928.654297], [592.211487, 38148.769531], [592.409668, 5171015.0], [592.605347, 32425.839844], [592.660889, 16947.822266], [593.415466, 51823.695312]], "ms2_explained_intensity": 0.8506}, {"metadata": {"COMPOUND_NAME": "Serotonin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "592.411000", "EXACTMASS": "591.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O4/c1-22(4-11-33(41)39-21-34(42)43)29-8-9-30-27-7-5-24-18-25(12-15-35(24,2)31(27)13-16-36(29,30)3)37-17-14-23-20-38-32-10-6-26(40)19-28(23)32/h6,10,19-20,22,24-25,27,29-31,37-38,40H,4-5,7-9,11-18,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24-,25?,27+,29-,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357994", "EXTRACTSCAN": "906", "SCANS": "566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "566", "FORMULA": "C36H53N3O4", "INCHIAUX": "JDNOFWJVNJRIBQ-DYBVFJNLSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0ue9-0960000000-ca2eda00e39c84ef41a3"}, "peaks": [[52.20031, 2923.880615], [56.31374, 2799.209717], [60.1134, 2613.051758], [63.60025, 2729.273438], [75.238808, 2820.932373], [92.548508, 17554.103516], [92.555267, 13165.948242], [127.593513, 3001.072754], [130.065125, 700000.875], [130.085251, 5062.341309], [131.068329, 3913.59082], [143.073151, 16804.640625], [143.082977, 2983.074951], [144.08075, 24666.849609], [146.058975, 4052.68042], [158.096268, 373360.59375], [172.666214, 3709.35376], [174.055038, 19663.552734], [202.086029, 872317.75], [202.125092, 4955.26416], [203.088638, 4801.592773], [231.515213, 3632.02124], [273.71579, 3653.344727], [276.773621, 3689.571533], [417.861115, 3907.638672], [432.382355, 20135.572266]], "ms2_explained_intensity": 0.965}, {"metadata": {"COMPOUND_NAME": "Taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.330000", "EXACTMASS": "540.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O6S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357995", "EXTRACTSCAN": "907", "SCANS": "567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "567", "FORMULA": "C28H48N2O6S", "INCHIAUX": "IXLVZVXPOFLWTD-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014i-2911510000-e4ddf5315126039c3f91"}, "peaks": [[51.810699, 293509.90625], [53.811859, 142406.859375], [55.01841, 24930.494141], [55.054901, 88927.390625], [58.14621, 42297.277344], [60.144901, 25821.634766], [60.147659, 96697.15625], [67.054901, 194035.984375], [69.070457, 77219.507812], [71.106216, 24415.324219], [76.039993, 686933.8125], [79.054878, 145236.984375], [81.070473, 627747.875], [83.08606, 199244.765625], [85.065277, 190782.59375], [85.07943, 22069.566406], [85.989548, 28362.046875], [91.054466, 110663.226562], [92.553238, 110108.609375], [93.070312, 466007.15625], [95.085953, 683830.625], [97.101402, 54607.488281], [98.054398, 32509.740234], [105.070236, 344944.125], [107.085793, 821807.5625], [108.011436, 180741.9375], [108.797546, 23977.636719], [109.005249, 47385.097656], [109.064697, 51690.445312], [109.094307, 38793.410156], [109.10144, 632760.0625], [111.080521, 98462.054688], [112.075493, 71082.867188], [117.07, 46906.328125], [119.085617, 418175.625], [119.759583, 27578.525391], [120.476372, 25040.998047], [121.064751, 66632.554688], [121.10128, 712177.0], [123.080254, 71536.007812], [123.116913, 186451.453125], [125.096153, 33083.03125], [126.022057, 2712640.25], [126.031174, 302177.6875], [131.085449, 260391.5], [133.101089, 558198.5625], [135.080902, 31666.476562], [135.116699, 1002714.4375], [135.124603, 17417.957031], [137.095871, 99299.890625], [137.132111, 37289.265625], [138.091263, 41855.207031], [143.08551, 93596.710938], [145.100906, 435976.40625], [147.116577, 664583.25], [149.095795, 98699.921875], [149.132263, 727643.625], [151.11145, 106413.28125], [157.100967, 133179.84375], [158.081207, 187849.109375], [159.116592, 597513.25], [159.128983, 51855.09375], [161.132172, 577833.625], [163.111465, 169036.796875], [163.147858, 440870.15625], [165.126892, 103363.851562], [171.116409, 189531.25], [172.096268, 85107.0], [173.132431, 306320.3125], [175.111221, 46726.105469], [175.147812, 332643.15625], [177.127182, 561215.875], [177.163361, 172751.625], [179.142654, 55276.285156], [185.132584, 196522.328125], [187.147858, 401983.375], [189.163391, 288307.9375], [191.142578, 180532.203125], [193.158142, 32665.683594], [198.112564, 38458.925781], [199.147964, 209251.21875], [201.163971, 242732.34375], [203.179016, 344218.65625], [205.158844, 88815.789062], [212.127716, 45476.25], [213.163589, 482487.0625], [215.179749, 263887.96875], [217.158432, 56286.542969], [217.194412, 213890.78125], [219.175339, 40891.6875], [225.163666, 36621.648438], [226.143402, 29088.095703], [227.179169, 301159.78125], [229.194412, 147347.015625], [231.174576, 109613.21875], [231.210327, 67095.195312], [233.189026, 39831.503906], [238.142654, 29331.105469], [239.178741, 35966.148438], [240.158691, 39093.570312], [241.194504, 246305.671875], [243.211029, 60470.863281], [245.190521, 115520.367188], [252.160019, 57074.414062], [253.194321, 78589.085938], [255.210602, 97220.023438], [257.22522, 77010.21875], [259.206268, 58111.738281], [267.210541, 109764.492188], [280.190552, 35526.152344], [281.225555, 51396.644531], [294.204224, 27559.257812], [323.272919, 1143916.0], [334.236877, 35226.160156], [341.283142, 653886.9375], [380.227112, 40459.90625], [382.242065, 62286.785156], [398.306122, 33755.167969], [410.274414, 32139.216797], [416.315155, 544362.75], [448.287109, 1498142.375], [466.297882, 5775301.0], [484.234528, 40165.757812], [484.30838, 2590508.0], [495.322662, 281475.3125], [513.330078, 162370.234375], [523.319458, 890468.5], [541.330383, 1735264.625], [541.396179, 52292.238281], [542.353027, 49236.949219]], "ms2_explained_intensity": 0.9162}, {"metadata": {"COMPOUND_NAME": "Taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.331000", "EXACTMASS": "540.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O6S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357996", "EXTRACTSCAN": "908", "SCANS": "568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "568", "FORMULA": "C28H48N2O6S", "INCHIAUX": "IXLVZVXPOFLWTD-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00tf-2921110000-a2fba83cf25827580246"}, "peaks": [[50.40266, 4398.969238], [51.089401, 3585.563232], [51.81052, 13882.276367], [55.054989, 20061.363281], [58.146259, 6588.294434], [59.973511, 5010.942383], [60.147751, 30066.15625], [64.651581, 5238.438477], [67.054993, 34778.734375], [69.070557, 13492.966797], [76.035583, 7849.210938], [76.040009, 233169.65625], [79.054817, 30238.080078], [81.066116, 9143.112305], [81.070511, 118378.265625], [83.017838, 5840.91748], [83.086113, 36642.449219], [85.06517, 19596.570312], [91.054703, 30239.345703], [92.551071, 29837.169922], [93.070374, 101942.945312], [95.060654, 13273.439453], [95.085991, 152525.875], [95.092133, 7320.598145], [97.065002, 6926.461914], [97.101662, 16099.924805], [105.070107, 87905.523438], [107.085838, 176768.90625], [108.011543, 41859.480469], [109.005173, 33252.234375], [109.064873, 14300.050781], [109.094337, 7549.763672], [109.101448, 118668.164062], [111.080643, 18488.855469], [112.075912, 20220.417969], [112.086807, 7356.436035], [117.069832, 12382.685547], [119.085663, 92977.367188], [121.065018, 11521.703125], [121.101227, 189047.578125], [123.080177, 16416.685547], [123.11689, 41998.0625], [125.096733, 11561.47168], [126.021896, 503523.59375], [126.031464, 137849.828125], [131.085556, 57817.105469], [133.101089, 134386.25], [135.080353, 10668.549805], [135.11673, 228244.90625], [137.096039, 20691.03125], [137.13237, 14955.664062], [138.090881, 7434.556152], [143.074646, 5658.760742], [143.085236, 19434.255859], [144.080963, 10793.016602], [145.101074, 93907.015625], [147.116745, 135679.546875], [149.096344, 30733.746094], [149.132431, 179114.4375], [151.111923, 41076.449219], [151.147797, 6550.0], [152.107437, 6776.931641], [153.12709, 5709.692871], [156.07666, 9621.541016], [157.101028, 36466.425781], [158.081161, 80780.03125], [159.116623, 133934.9375], [159.239532, 5108.524902], [160.075058, 6628.543457], [161.11911, 6542.171875], [161.132233, 114131.320312], [161.889252, 5711.063965], [163.111679, 45809.078125], [163.147858, 99934.101562], [165.127121, 22563.90625], [168.212646, 6670.393555], [169.101425, 9030.402344], [171.116287, 32575.234375], [172.096603, 26834.318359], [173.132294, 72693.507812], [174.091446, 24208.861328], [175.095078, 6989.515625], [175.111557, 13731.494141], [175.147873, 68075.882812], [177.11409, 3889.093262], [177.127151, 161400.21875], [177.163208, 54681.761719], [179.142792, 14679.863281], [184.097015, 13122.899414], [185.131989, 32936.617188], [186.112, 6193.252441], [187.14801, 77421.296875], [187.164032, 7178.751465], [189.127289, 15983.979492], [189.163269, 83357.203125], [191.14296, 64771.5], [191.179642, 9632.941406], [192.58551, 6600.806152], [193.158264, 13637.746094], [199.148254, 46609.011719], [200.128036, 7190.295898], [201.163727, 54342.519531], [203.17955, 57982.886719], [205.158463, 32992.570312], [210.112778, 6090.231445], [212.126953, 10804.762695], [213.163651, 96764.210938], [214.142395, 6029.652832], [215.179092, 53077.769531], [217.158798, 14598.416992], [217.194672, 39313.710938], [219.174484, 16471.900391], [224.129181, 8877.682617], [226.143173, 29047.302734], [227.178833, 67272.039062], [229.194519, 25816.041016], [231.173447, 35754.355469], [231.210281, 15753.773438], [233.189026, 8102.425781], [238.143463, 15288.302734], [240.159225, 33951.882812], [241.195221, 56433.269531], [243.210831, 15989.978516], [244.601852, 7928.964355], [245.19017, 29946.246094], [252.158966, 49860.148438], [253.194946, 12345.607422], [254.174149, 19767.720703], [255.211655, 8758.03125], [259.206757, 14154.654297], [266.17572, 19108.804688], [267.208832, 13590.703125], [280.190765, 20052.466797], [281.22641, 9607.501953], [294.206726, 16357.857422], [297.257172, 8966.447266], [299.271759, 10089.90918], [306.206177, 13770.654297], [308.219421, 8431.619141], [320.222046, 23728.404297], [323.272858, 325139.46875], [330.098511, 6132.944336], [334.235687, 10477.74707], [341.283356, 313927.4375], [351.132782, 12455.50293], [366.765228, 6518.268555], [368.163208, 7099.364258], [398.304321, 22521.466797], [416.315247, 453202.75], [466.29837, 246396.21875], [484.308472, 45745.675781], [495.324402, 74864.4375], [523.319885, 97331.1875], [541.330994, 676769.0], [541.39801, 13798.638672], [542.327393, 9266.734375]], "ms2_explained_intensity": 0.8811}, {"metadata": {"COMPOUND_NAME": "Taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "558.356000", "EXACTMASS": "540.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O6S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357997", "EXTRACTSCAN": "909", "SCANS": "569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "569", "FORMULA": "C28H48N2O6S", "INCHIAUX": "IXLVZVXPOFLWTD-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0006-2911240000-9aaaa5bcae805ccdd833"}, "peaks": [[51.81078, 5085.907715], [56.73748, 2423.299561], [60.14764, 19008.125], [67.054848, 7148.571777], [69.07048, 2934.900146], [76.036209, 3892.848145], [76.040024, 47656.867188], [79.054764, 8098.580566], [81.070419, 30390.580078], [83.085876, 8075.807129], [85.065117, 5974.91748], [91.054604, 11018.370117], [92.549767, 12772.669922], [93.07029, 20522.228516], [95.060417, 5084.375977], [95.085983, 33598.59375], [100.829071, 2714.855957], [105.07019, 26846.839844], [106.387543, 2910.70752], [107.085861, 44439.101562], [108.011688, 10346.921875], [109.101433, 23025.330078], [112.075737, 3868.815918], [119.085808, 22493.275391], [121.064911, 7095.277832], [121.101357, 36694.824219], [123.048759, 2951.088379], [123.080589, 4179.341797], [123.116783, 6997.833496], [123.160431, 3563.18457], [125.095963, 3528.579346], [126.022011, 106486.609375], [131.085175, 10469.805664], [133.101334, 27813.798828], [135.116852, 53286.308594], [137.095749, 5537.685547], [140.014908, 2772.79248], [140.03717, 13029.986328], [142.033051, 23396.494141], [143.0858, 3078.675781], [144.080627, 13167.419922], [145.100815, 25782.076172], [147.116776, 33430.082031], [149.095718, 8756.763672], [149.132294, 34222.8125], [151.111801, 10796.424805], [157.100876, 7637.897949], [158.081009, 15634.168945], [159.067352, 6402.555176], [159.11673, 33655.070312], [160.07515, 4977.295898], [161.13208, 22829.195312], [163.111572, 14662.662109], [163.147583, 19588.714844], [164.364929, 2802.316895], [165.127441, 6746.139648], [171.116394, 6447.027344], [173.132675, 15544.595703], [174.091125, 22364.041016], [175.147629, 12129.493164], [177.127182, 32713.898438], [177.163055, 10028.869141], [185.131912, 9638.022461], [187.148666, 19744.533203], [189.163635, 20691.144531], [191.142868, 16333.0625], [193.158096, 5270.297852], [198.113083, 3620.240967], [199.148514, 8694.681641], [201.101807, 3748.476318], [201.163757, 14870.736328], [203.179245, 13299.496094], [205.159119, 6213.990234], [212.127747, 4708.009277], [213.163132, 20269.6875], [215.179947, 10176.079102], [217.107971, 5037.490234], [217.158768, 4441.416016], [217.195175, 9028.55957], [219.173752, 5774.481934], [226.144119, 4119.612305], [227.179169, 16280.974609], [229.195892, 5392.182617], [231.175201, 6686.097656], [233.188858, 5352.169434], [238.14296, 4805.15332], [240.158386, 5417.325195], [241.194641, 11292.529297], [243.210388, 7914.520996], [245.189407, 6250.544922], [252.159348, 7707.980957], [255.212158, 3655.709473], [266.174408, 3997.223877], [280.189819, 3773.794678], [320.219238, 4507.521973], [323.272766, 72057.34375], [341.283081, 60365.125], [398.303528, 4093.501221], [416.315399, 124494.460938], [449.621765, 3610.604492], [466.298615, 65237.558594], [483.314514, 11246.570312], [484.309814, 17990.529297], [490.227295, 3363.493408], [495.323761, 16493.353516], [523.31958, 36419.789062], [540.335632, 7504.225098], [541.329895, 360620.03125], [541.398926, 4651.731445], [558.350098, 33089.082031], [567.933105, 3791.356689]], "ms2_explained_intensity": 0.9481}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "576.415000", "EXACTMASS": "575.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O3/c1-23(8-13-33(40)39-22-34(41)42)29-11-12-30-28-10-9-25-20-26(14-17-35(25,2)31(28)15-18-36(29,30)3)37-19-16-24-21-38-32-7-5-4-6-27(24)32/h4-7,21,23,25-26,28-31,37-38H,8-20,22H2,1-3H3,(H,39,40)(H,41,42)/t23-,25-,26?,28+,29-,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357998", "EXTRACTSCAN": "910", "SCANS": "570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "570", "FORMULA": "C36H53N3O3", "INCHIAUX": "SGICJIQCPNKSRM-LVXVHFIGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00di-1900010000-7c2952c09823674efe8e"}, "peaks": [[59.591122, 2590.738525], [60.419979, 2230.558838], [64.045952, 2985.026855], [66.30513, 2916.748535], [69.15596, 2583.864502], [74.096901, 4059.906006], [81.070396, 6786.735352], [83.086227, 2846.299072], [86.456383, 2926.246094], [91.054359, 3243.804199], [92.548088, 7312.906738], [92.554482, 12261.0625], [93.070503, 3318.707275], [95.085777, 5423.885742], [105.070061, 10578.476562], [105.725227, 3847.60791], [107.085571, 7374.880859], [109.101196, 4412.976074], [112.044708, 3156.726074], [117.853722, 2833.031494], [119.085533, 6189.67041], [121.101028, 8009.240723], [131.072388, 5077.025391], [133.101013, 6418.82666], [135.116821, 5431.563477], [143.072617, 6100.131348], [144.080856, 17047.708984], [145.101273, 3686.028076], [146.059921, 27609.0625], [147.116867, 6599.829102], [148.075119, 5239.344238], [149.131897, 5993.380371], [157.099777, 3978.242188], [159.067719, 19615.863281], [159.116592, 3275.86499], [160.07515, 6499.28418], [161.132202, 3503.61377], [162.090881, 9156.553711], [172.075836, 5585.863281], [174.091141, 215114.0625], [174.103394, 3633.726318], [174.440613, 3125.869873], [177.12677, 5810.730469], [185.133011, 5428.028809], [203.144257, 3096.706543], [213.165024, 3544.265137], [323.273834, 7149.577637], [341.281525, 5796.239746], [383.158539, 6721.556641], [384.15921, 8678.869141], [386.341095, 8258.896484], [415.328796, 37600.710938], [502.299225, 3354.056152], [531.315552, 4570.118652], [576.414917, 57323.417969], [577.326843, 9390.541016]], "ms2_explained_intensity": 0.7947}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "576.416000", "EXACTMASS": "575.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O3/c1-23(8-13-33(40)39-22-34(41)42)29-11-12-30-28-10-9-25-20-26(14-17-35(25,2)31(28)15-18-36(29,30)3)37-19-16-24-21-38-32-7-5-4-6-27(24)32/h4-7,21,23,25-26,28-31,37-38H,8-20,22H2,1-3H3,(H,39,40)(H,41,42)/t23-,25-,26?,28+,29-,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016357999", "EXTRACTSCAN": "911", "SCANS": "571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "571", "FORMULA": "C36H53N3O3", "INCHIAUX": "SGICJIQCPNKSRM-LVXVHFIGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-002f-1900130000-9275fded460b2f8d726a"}, "peaks": [[50.87048, 29402.160156], [52.910759, 31071.314453], [56.908001, 31342.835938], [61.11665, 31803.568359], [64.046043, 292842.0625], [65.00602, 31046.210938], [67.054787, 70311.28125], [76.040024, 368996.15625], [79.054832, 40113.128906], [81.070442, 244999.0625], [81.941116, 38492.351562], [82.680458, 31199.28125], [83.085968, 73544.609375], [85.065086, 42048.839844], [91.054863, 58472.84375], [91.851677, 33729.929688], [92.54921, 183336.5625], [92.55545, 74486.28125], [93.070183, 140229.953125], [95.086151, 221809.0625], [105.070183, 115565.757812], [107.085701, 324322.84375], [109.101486, 219010.203125], [111.079727, 36607.113281], [112.076424, 50509.679688], [113.094421, 34445.121094], [115.054443, 54974.1875], [115.982033, 36055.726562], [117.069763, 214276.828125], [118.065086, 110307.078125], [119.085327, 123212.125], [121.101433, 287638.90625], [123.116859, 97187.59375], [129.069809, 39806.480469], [131.085526, 148594.453125], [132.080627, 157653.3125], [133.100998, 222704.34375], [135.116882, 303536.84375], [137.096024, 36385.359375], [143.073364, 41537.820312], [143.08577, 50965.105469], [144.080643, 9274250.0], [145.101151, 159931.125], [147.116272, 239399.0625], [149.095108, 40224.621094], [149.132248, 297009.6875], [151.11142, 65794.34375], [157.101196, 41986.179688], [158.08136, 166017.296875], [159.11647, 300443.0], [161.107727, 74481.8125], [161.132446, 206173.6875], [163.111526, 131761.09375], [163.148315, 161143.421875], [165.127014, 48659.0], [171.116333, 66115.265625], [172.096191, 37412.789062], [173.132629, 118762.78125], [175.147842, 120571.5], [177.126938, 279186.5], [177.163864, 48615.992188], [185.132187, 101159.742188], [187.148239, 163522.703125], [189.164108, 117601.304688], [191.143051, 94264.8125], [199.148071, 123820.46875], [201.164444, 94682.398438], [203.178986, 82501.390625], [213.163116, 205426.703125], [215.180023, 83660.328125], [217.195236, 70466.328125], [227.179184, 97186.453125], [229.195358, 87851.351562], [231.173676, 66718.601562], [239.181091, 54038.421875], [240.159714, 37051.582031], [241.194351, 75508.789062], [252.159622, 101004.039062], [323.27359, 451528.40625], [339.268036, 53661.976562], [341.283112, 415091.125], [370.311401, 112416.34375], [416.315338, 323427.71875], [433.342163, 443930.9375], [445.341858, 2410013.75], [482.04599, 40604.558594], [533.859985, 38967.109375], [576.415466, 5513780.0], [577.419189, 82864.65625]], "ms2_explained_intensity": 0.7702}, {"metadata": {"COMPOUND_NAME": "Tryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "576.415000", "EXACTMASS": "575.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H53N3O3/c1-23(8-13-33(40)39-22-34(41)42)29-11-12-30-28-10-9-25-20-26(14-17-35(25,2)31(28)15-18-36(29,30)3)37-19-16-24-21-38-32-7-5-4-6-27(24)32/h4-7,21,23,25-26,28-31,37-38H,8-20,22H2,1-3H3,(H,39,40)(H,41,42)/t23-,25-,26?,28+,29-,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358000", "EXTRACTSCAN": "912", "SCANS": "572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "572", "FORMULA": "C36H53N3O3", "INCHIAUX": "SGICJIQCPNKSRM-LVXVHFIGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-002f-1900130000-9a81a09dcce07f91bcdb"}, "peaks": [[50.590851, 100542.625], [53.996422, 107000.804688], [55.055119, 155474.578125], [59.262718, 123367.226562], [61.810051, 109954.484375], [64.039337, 146913.359375], [64.046043, 1741861.5], [67.054703, 402967.0], [69.070633, 209706.046875], [70.065781, 950041.8125], [75.127907, 152249.984375], [75.131866, 123688.132812], [76.036133, 169126.34375], [76.040001, 1812162.125], [79.054787, 492864.96875], [81.070511, 1414334.125], [83.085991, 462661.21875], [85.065407, 266717.09375], [91.054672, 460080.71875], [92.551941, 674302.0], [93.070312, 1310914.125], [95.085953, 1486146.0], [105.070084, 859233.125], [107.085793, 1799347.375], [109.101509, 1360501.125], [111.081253, 152940.328125], [115.054321, 334636.75], [117.069939, 1301281.0], [118.065247, 459371.71875], [119.085564, 1402372.625], [121.10128, 1844218.625], [123.080223, 283126.3125], [123.116699, 427125.53125], [125.09594, 229869.359375], [131.085571, 665460.4375], [132.080429, 874150.75], [133.101074, 1756608.875], [135.116638, 2277647.0], [137.095581, 236725.484375], [138.090927, 164968.96875], [143.073471, 749199.25], [143.083542, 229952.3125], [144.080643, 56924520.0], [145.06459, 306958.28125], [145.101028, 1039826.875], [147.116608, 1851816.75], [149.095612, 323383.71875], [149.132385, 1752662.625], [151.111679, 354222.34375], [155.059753, 231630.03125], [156.065781, 204047.046875], [157.100586, 339019.53125], [158.081024, 1032066.1875], [159.116852, 1554777.0], [161.095444, 242558.546875], [161.1073, 1398347.875], [161.132263, 1644207.625], [163.111328, 818097.625], [163.147934, 986765.6875], [165.127548, 195090.578125], [171.116714, 227299.15625], [172.096649, 214227.46875], [173.131912, 884900.75], [175.111221, 295582.0], [175.147873, 963076.0], [177.127029, 1800371.625], [177.163406, 388607.71875], [183.11615, 192280.84375], [185.132401, 498079.71875], [187.148163, 914641.0625], [189.127502, 178368.40625], [189.163574, 867641.1875], [191.143234, 527100.8125], [197.132721, 186603.40625], [198.111481, 178967.515625], [199.147919, 486991.6875], [199.348862, 159805.625], [201.163742, 1046136.5], [203.143372, 228611.828125], [203.179092, 482064.5], [205.158508, 320046.84375], [209.252579, 175641.015625], [211.148193, 242182.671875], [213.163071, 630781.1875], [215.178818, 770964.3125], [217.157822, 239262.890625], [217.194977, 291207.0], [227.179123, 436827.75], [229.15834, 182816.921875], [229.195114, 201023.875], [231.174713, 294262.5625], [238.143463, 355222.3125], [241.194931, 367037.375], [245.188782, 210257.984375], [252.158707, 354987.8125], [280.191986, 210010.984375], [301.669098, 149203.25], [321.256592, 453587.96875], [323.273438, 1231781.125], [339.269836, 722539.4375], [341.283081, 908654.25], [369.274139, 160335.359375], [370.31134, 456522.0], [414.29953, 571545.8125], [416.314789, 1005966.375], [445.341827, 18835120.0], [559.392639, 260261.796875], [576.415222, 32975820.0]], "ms2_explained_intensity": 0.786}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358001", "EXTRACTSCAN": "913", "SCANS": "573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "573", "FORMULA": "C34H52N2O4", "INCHIAUX": "OVAKOALPIFNYTC-UHNFSXCDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0uk9-2900040000-9460063815724ed2ec19"}, "peaks": [[61.48877, 109473.78125], [63.20768, 10283.282227], [63.676559, 9829.032227], [67.054932, 39841.59375], [69.070389, 16486.566406], [72.646927, 8925.436523], [76.039932, 147597.859375], [79.018204, 12727.47168], [79.054672, 38761.871094], [81.070427, 90193.257812], [83.086143, 35276.019531], [85.065338, 13019.742188], [90.037827, 21900.927734], [91.054604, 51028.015625], [92.033463, 22625.835938], [92.548126, 28449.509766], [92.554657, 38515.890625], [93.070183, 115504.117188], [95.085869, 134071.9375], [103.054733, 32798.011719], [105.070129, 285212.96875], [105.076981, 20689.564453], [107.085808, 122193.179688], [109.101433, 101931.625], [111.080597, 13640.696289], [111.566673, 11256.96582], [119.085938, 82881.875], [121.05571, 21615.824219], [121.058006, 20948.080078], [121.064842, 1271156.75], [121.101173, 152753.296875], [122.096443, 76184.265625], [123.116997, 36204.957031], [125.095848, 10467.185547], [131.085632, 32817.605469], [133.101135, 93699.84375], [135.116745, 165576.875], [136.041962, 14356.603516], [137.096146, 19625.421875], [138.037811, 13472.701172], [138.091034, 225776.0625], [143.085617, 12400.609375], [144.080948, 19470.742188], [145.101059, 77180.414062], [147.116531, 108893.710938], [149.096909, 13099.147461], [149.132523, 97610.632812], [151.111755, 18885.390625], [157.101166, 17174.597656], [158.080643, 71286.3125], [159.116592, 99395.125], [161.132355, 109253.25], [163.112015, 51227.148438], [163.147766, 62570.066406], [165.127472, 17831.810547], [167.009064, 12731.954102], [171.116776, 24308.498047], [173.132507, 51453.886719], [174.091507, 16333.243164], [175.111725, 16466.134766], [175.147781, 48935.742188], [177.127136, 111782.890625], [177.1633, 25113.324219], [179.143234, 17752.302734], [185.132782, 37908.898438], [187.147232, 65040.769531], [189.127014, 18583.753906], [189.163773, 46487.371094], [191.14325, 42839.414062], [199.147598, 26673.667969], [201.163727, 40934.03125], [203.179489, 46574.488281], [211.035049, 27636.878906], [213.163956, 57222.386719], [215.179825, 45781.253906], [217.159256, 16953.837891], [217.195145, 21762.632812], [227.179153, 31141.363281], [229.195602, 18030.646484], [231.174576, 19409.185547], [239.178482, 12554.199219], [240.160904, 12946.899414], [241.195557, 28711.800781], [252.159164, 19633.013672], [267.211914, 13606.030273], [323.27301, 107216.398438], [341.283875, 80503.257812], [416.315308, 56083.664062], [418.324951, 12921.426758], [435.031158, 14343.944336], [443.262604, 23900.375], [461.272949, 18134.244141], [518.290405, 15401.912109], [535.388672, 157424.03125], [536.30304, 23552.84375], [553.399963, 2044532.875]], "ms2_explained_intensity": 0.6928}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358002", "EXTRACTSCAN": "914", "SCANS": "574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "574", "FORMULA": "C34H52N2O4", "INCHIAUX": "OVAKOALPIFNYTC-UHNFSXCDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0udi-2900060000-1d9e981fcc6d745e18ed"}, "peaks": [[58.809711, 120608.539062], [59.553661, 119955.929688], [61.488739, 1758609.625], [63.60463, 102420.226562], [67.054871, 476618.46875], [69.070518, 168208.828125], [69.212769, 106351.515625], [73.049911, 120093.40625], [76.040009, 1747528.625], [79.05471, 368612.8125], [81.070534, 1487396.125], [83.085953, 344954.78125], [91.054642, 469093.875], [92.547783, 236516.140625], [92.553909, 488014.6875], [93.070312, 1529280.0], [93.349136, 111211.375], [95.050438, 116067.960938], [95.086014, 1602104.625], [97.101936, 139196.078125], [103.054283, 271391.15625], [105.070229, 1070768.0], [107.0858, 1755701.625], [109.101471, 1192447.75], [111.080498, 155897.921875], [111.987244, 112265.664062], [112.07605, 225544.234375], [117.069946, 118510.828125], [119.085617, 786632.9375], [121.064911, 14853789.0], [121.101212, 1952569.25], [122.389313, 146135.34375], [123.080833, 170221.5625], [123.117027, 423052.96875], [124.021202, 131566.921875], [131.085373, 511436.0625], [133.101044, 1373930.75], [135.116776, 2214463.0], [137.096085, 232481.046875], [138.091187, 2535615.75], [143.086319, 186227.3125], [145.101242, 1000778.8125], [147.116791, 1210814.75], [149.09642, 214939.1875], [149.132538, 1514567.5], [151.111984, 381721.84375], [157.101089, 383432.59375], [158.081177, 650470.5625], [159.116852, 1519033.25], [161.132492, 906580.875], [163.111465, 713599.75], [163.147903, 1126598.75], [165.127167, 125890.25], [171.116821, 292682.0625], [173.132111, 489159.21875], [175.111404, 196290.4375], [175.147797, 424987.90625], [177.127151, 1690121.625], [177.163818, 407760.75], [185.132401, 303454.8125], [186.112122, 143386.328125], [187.147888, 644371.3125], [189.163513, 684949.0625], [191.142395, 420853.125], [199.147125, 268836.9375], [200.129028, 140192.015625], [201.163834, 493217.40625], [203.179398, 459159.53125], [205.158234, 262794.96875], [213.16333, 638762.3125], [215.179321, 329302.46875], [217.195053, 284436.5], [227.179092, 438253.125], [229.195038, 158552.890625], [231.174301, 253789.640625], [232.175354, 136959.28125], [240.159164, 205671.515625], [241.195099, 344910.65625], [243.21138, 157931.421875], [252.159637, 308260.9375], [259.206085, 158142.140625], [278.127838, 129425.671875], [323.27243, 1213343.375], [341.284454, 839295.5], [416.315552, 416468.09375], [433.34021, 776299.4375], [535.389954, 266224.6875], [553.399414, 32330516.0]], "ms2_explained_intensity": 0.6331}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.399000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:3026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358003", "EXTRACTSCAN": "915", "SCANS": "575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "575", "FORMULA": "C34H52N2O4", "INCHIAUX": "OVAKOALPIFNYTC-UHNFSXCDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0uk9-5300190000-1b6cb1455f1de79605ed"}, "peaks": [[56.37265, 4427.410156], [57.21463, 2307.657959], [61.075958, 2273.908691], [61.485931, 2563.195312], [61.488571, 8368.279297], [70.155327, 2626.727051], [72.044868, 5295.083496], [72.081467, 56807.726562], [74.097076, 42612.863281], [77.078957, 2802.823975], [85.707878, 2581.611084], [92.552757, 19951.414062], [92.826401, 2907.95166], [93.070351, 4299.737793], [100.076263, 16358.84082], [105.070129, 3587.736084], [121.065269, 2688.297363], [121.101288, 4582.455566], [122.097351, 3186.593262], [124.087311, 3686.062988], [125.032188, 2609.569824], [138.054504, 7603.858398], [156.138397, 9584.375977], [158.096008, 9848.734375], [166.086349, 8761.693359], [174.091995, 3645.308838], [177.915359, 2713.247803], [183.728745, 3471.79541], [184.113083, 4394.30127], [186.090836, 7551.791504], [188.070694, 6209.086914], [198.126343, 3424.954102], [202.085983, 5258.367188], [240.136642, 4226.51416], [390.280243, 3656.356934], [416.257385, 6708.721191], [434.26828, 12136.172852], [452.276306, 6137.631836], [489.347809, 4194.491211], [495.384064, 3698.250977], [507.35788, 79494.226562], [553.39917, 161806.765625]], "ms2_explained_intensity": 0.5209}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "553.403000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358004", "EXTRACTSCAN": "916", "SCANS": "576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "576", "FORMULA": "C34H52N2O4", "INCHIAUX": "OVAKOALPIFNYTC-UHNFSXCDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0w29-2910560000-551e223dc4235a3904a7"}, "peaks": [[51.36684, 14559.168945], [53.14365, 5087.583496], [53.368031, 14876.936523], [55.054958, 8009.625977], [55.36908, 3739.540283], [58.065762, 11259.350586], [61.48056, 26575.960938], [61.48558, 6948.64502], [61.489071, 58453.164062], [67.055008, 22945.65625], [69.070374, 3941.044189], [72.044991, 27254.400391], [72.081291, 4820.581055], [74.09288, 7707.0625], [74.097099, 163446.546875], [76.039772, 14919.171875], [79.054718, 16664.613281], [81.070412, 45916.800781], [81.544403, 3312.044922], [83.085907, 14426.053711], [85.065132, 11942.129883], [91.054626, 14330.166992], [92.553886, 13205.630859], [93.070229, 39297.691406], [95.085899, 69046.484375], [95.691856, 3819.26709], [100.075996, 117541.601562], [105.070213, 53877.839844], [107.085663, 70070.390625], [109.101448, 56956.335938], [111.080429, 6297.734375], [112.076042, 4607.842285], [112.111702, 4712.722168], [116.641212, 3811.286133], [117.070351, 4813.393555], [119.085617, 34434.972656], [121.064133, 3886.815186], [121.101196, 69988.96875], [122.026909, 7808.451172], [122.096008, 3935.449219], [123.080612, 6056.045898], [123.116669, 15320.456055], [128.10675, 11004.708984], [130.064774, 21024.283203], [131.068466, 4419.852051], [131.085144, 17711.226562], [132.044067, 6043.274902], [133.101105, 55885.996094], [135.116608, 70734.53125], [140.037369, 795714.1875], [142.122391, 15679.688477], [143.073471, 5131.41748], [143.085571, 6784.054199], [144.080399, 11110.157227], [145.100723, 21657.841797], [147.116516, 46297.414062], [149.132309, 49440.90625], [156.138107, 118873.765625], [157.100601, 10529.618164], [158.060257, 6209.202637], [158.080734, 4864.504395], [158.095749, 8692.898438], [158.153061, 3676.166016], [159.116806, 32790.554688], [161.132233, 40980.429688], [162.055008, 5041.682617], [163.111343, 12195.180664], [163.147675, 25432.509766], [170.059296, 8896.914062], [170.153442, 34380.117188], [171.116531, 9051.03418], [172.075592, 5218.306641], [173.132538, 11932.15918], [174.055252, 7614.659668], [174.091309, 4049.940918], [175.111679, 13563.980469], [175.147354, 17146.054688], [176.070694, 12501.172852], [177.126572, 36851.6875], [177.162354, 4256.235352], [178.086487, 3995.277588], [182.153732, 13249.019531], [184.075562, 6033.535156], [184.169327, 14444.964844], [185.13266, 7609.394043], [186.054565, 6468.819824], [187.147858, 14106.455078], [188.07016, 13852.881836], [189.162857, 24041.511719], [190.085083, 9947.915039], [191.143707, 8581.305664], [196.075729, 5012.566895], [196.16951, 7826.61084], [197.132797, 4452.077148], [198.185425, 13536.785156], [199.14827, 10455.063477], [200.070786, 6796.879395], [201.163208, 10376.199219], [202.085678, 33540.035156], [203.089417, 4513.30957], [203.178909, 18321.570312], [204.101379, 4826.831055], [210.090668, 4962.567383], [210.185196, 4688.389648], [212.200409, 6016.589844], [213.163132, 30483.791016], [214.086304, 5014.41748], [215.178909, 9662.915039], [216.101685, 13049.921875], [217.194687, 13401.711914], [218.116882, 4433.252441], [222.035904, 4832.843262], [224.105835, 6506.802246], [224.200073, 16212.032227], [225.163635, 5983.334473], [226.085236, 6351.356934], [226.21698, 8389.143555], [227.178207, 11079.862305], [228.101761, 7425.395996], [229.194519, 6690.38623], [230.117126, 10438.211914], [232.095993, 5725.321289], [236.106354, 5375.489746], [236.200134, 4301.380371], [238.121597, 9378.717773], [238.215836, 14637.847656], [241.194717, 7575.200195], [242.115677, 4852.895996], [250.215851, 14644.817383], [252.232086, 12187.231445], [254.116745, 4517.433594], [256.132507, 11017.655273], [257.227325, 6969.314941], [264.230499, 6169.77832], [266.247589, 6406.258301], [273.893433, 3930.430664], [278.247986, 5609.908691], [284.16571, 5998.117676], [292.262299, 4939.160156], [306.275269, 6730.565918], [318.142456, 4657.147461], [319.141968, 5035.927734], [323.272827, 61848.445312], [331.155212, 7104.879395], [332.154236, 12316.012695], [332.294403, 9227.250977], [333.15918, 6231.957031], [341.283661, 10235.967773], [350.210419, 4083.183105], [354.20871, 7146.222168], [394.239227, 30423.492188], [396.257416, 28837.193359], [414.24823, 6325.106445], [414.372314, 520480.28125], [424.214783, 11290.0625], [424.283813, 5837.276855], [450.26059, 16638.490234], [460.283203, 24639.333984], [462.235077, 7731.058105], [462.302643, 313355.53125], [462.370117, 5951.365234], [478.294006, 83200.625], [480.313385, 275612.4375], [498.324615, 78297.664062], [522.377258, 11228.855469], [525.294861, 7947.75], [535.316956, 44773.820312], [553.323914, 460693.78125], [553.402222, 1069913.5], [553.575317, 5710.858887], [554.327393, 4506.720215]], "ms2_explained_intensity": 0.6863}, {"metadata": {"COMPOUND_NAME": "Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "575.384000", "EXACTMASS": "552.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358005", "EXTRACTSCAN": "917", "SCANS": "577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "577", "FORMULA": "C34H52N2O4", "INCHIAUX": "OVAKOALPIFNYTC-UHNFSXCDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0f89-0930000000-7701c45a336060b8b484"}, "peaks": [[52.14085, 2363.530029], [52.641361, 2439.343018], [54.893379, 2470.543701], [67.049294, 2797.494873], [74.097183, 21093.201172], [75.866447, 2888.517334], [77.039413, 2947.080811], [77.120369, 3869.260254], [79.05481, 7413.274902], [91.054863, 3408.265381], [92.551918, 17146.097656], [103.05471, 5967.945801], [105.033783, 6339.131348], [105.070267, 60371.324219], [106.07357, 13766.975586], [108.19455, 4065.434082], [129.056564, 4633.733887], [130.065125, 853959.125], [131.068161, 7181.446289], [132.08049, 10170.558594], [143.073074, 27408.21875], [146.060089, 45638.898438], [158.060318, 6672.182617], [158.096298, 413282.65625], [172.07547, 21101.595703], [174.054642, 21224.894531], [174.091278, 7156.979492], [191.084854, 5031.430664], [202.086029, 612452.25], [203.089645, 6379.978516], [219.14946, 10687.013672], [352.14856, 4805.889648], [414.295288, 4123.204102], [430.363007, 4052.953369], [449.405396, 3239.025635], [455.209595, 12887.49707], [456.214691, 49364.039062], [530.376587, 3915.931885], [575.286682, 25787.455078], [575.426147, 25449.435547]], "ms2_explained_intensity": 0.9486}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.358000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358006", "EXTRACTSCAN": "918", "SCANS": "578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "578", "FORMULA": "C29H48N2O6", "INCHIAUX": "IEBRCOUEUFAIFD-KLBZVDASSA-N", "SELFIES": "[C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-2942150000-e8c149118051a01164a7"}, "peaks": [[53.922161, 27068.417969], [57.92448, 33707.160156], [57.92522, 45816.578125], [57.928501, 294025.75], [57.932449, 39471.773438], [62.852211, 20282.480469], [76.039963, 391877.4375], [80.985291, 23878.544922], [81.070358, 105558.882812], [83.086113, 32781.390625], [84.081207, 57346.015625], [85.065201, 46105.644531], [90.055428, 639634.5625], [91.054733, 21462.410156], [92.550056, 164249.953125], [92.556396, 55573.453125], [93.070267, 81340.359375], [95.085907, 186633.46875], [105.07003, 88731.984375], [107.08577, 198552.265625], [109.101707, 122097.453125], [109.107986, 25533.041016], [112.075722, 44401.34375], [119.085762, 178820.875], [121.101509, 263986.3125], [123.116837, 44209.617188], [125.096268, 45762.136719], [129.10112, 27554.234375], [129.147781, 24902.511719], [130.086243, 158511.9375], [131.08522, 35689.667969], [133.101196, 240894.125], [135.116684, 303962.5], [137.095764, 64451.429688], [143.085571, 35828.296875], [145.101227, 143754.765625], [147.11673, 454835.40625], [149.095932, 53801.761719], [149.132294, 414945.1875], [153.12709, 22272.082031], [154.086441, 37083.207031], [155.08519, 28978.814453], [156.06546, 125262.117188], [157.100983, 73313.375], [158.081024, 649335.9375], [158.094284, 30701.707031], [159.116776, 261013.765625], [161.095734, 39506.488281], [161.132248, 557915.1875], [163.111389, 325023.96875], [163.147827, 278945.0], [166.122574, 33466.980469], [169.101273, 55660.003906], [171.116516, 76305.273438], [172.096268, 52696.132812], [173.132034, 154656.1875], [175.111542, 190181.875], [175.147644, 478849.71875], [177.127274, 363946.75], [177.16362, 83966.65625], [183.116867, 57968.953125], [184.097031, 43816.203125], [185.132324, 134044.203125], [187.148682, 144491.375], [189.127258, 279323.1875], [189.163712, 188779.15625], [191.142838, 74770.28125], [197.133072, 119440.054688], [198.112167, 59993.171875], [199.147736, 146177.640625], [201.163406, 555910.875], [203.143051, 118659.828125], [203.179703, 66179.859375], [205.158096, 36717.148438], [209.132568, 30971.865234], [210.111923, 34704.457031], [211.148453, 222755.015625], [212.127228, 62634.808594], [213.163528, 133037.203125], [215.143387, 48625.625], [215.17894, 400905.59375], [217.159012, 121965.820312], [217.194366, 38022.355469], [224.127533, 46429.617188], [225.163986, 184847.515625], [226.143341, 43562.425781], [227.142944, 27754.095703], [227.179718, 117098.507812], [229.158936, 231462.453125], [229.194656, 131917.953125], [231.175003, 49427.371094], [238.143784, 156025.375], [239.178665, 170719.421875], [241.194427, 46798.789062], [243.173935, 134230.546875], [243.210205, 105287.171875], [247.168808, 26116.564453], [250.143433, 96117.5625], [252.159653, 205759.0625], [253.195251, 37436.636719], [257.189056, 170838.875], [264.159393, 104081.664062], [265.194153, 51484.851562], [266.175018, 102885.625], [278.174896, 76425.648438], [280.190521, 36016.578125], [292.190704, 68085.109375], [294.204895, 42216.066406], [295.241333, 45258.398438], [297.22226, 31473.333984], [297.257233, 110139.421875], [304.190643, 112079.835938], [306.204559, 44589.050781], [311.237427, 35235.28125], [311.27298, 45547.738281], [317.226257, 76932.242188], [318.205017, 41089.808594], [321.256866, 614641.1875], [332.221497, 68843.609375], [335.237244, 121551.078125], [339.267731, 925728.6875], [353.244385, 60564.136719], [357.279388, 37790.683594], [376.877106, 28593.904297], [381.582458, 26876.539062], [391.838928, 26971.791016], [410.268829, 156207.125], [414.244385, 55852.980469], [414.299988, 1099737.75], [428.27829, 90271.25], [451.11026, 24559.265625], [457.303314, 39905.671875], [485.300262, 156145.234375], [499.870178, 32519.496094], [503.356384, 349572.875], [504.365814, 58810.101562], [521.357117, 4710383.0]], "ms2_explained_intensity": 0.7491}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.358000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358007", "EXTRACTSCAN": "919", "SCANS": "579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "579", "FORMULA": "C29H48N2O6", "INCHIAUX": "IEBRCOUEUFAIFD-KLBZVDASSA-N", "SELFIES": "[C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-0849000000-63683f051de1e0bb96b3"}, "peaks": [[51.74781, 2977.970703], [53.740002, 2747.189941], [56.255581, 3443.287598], [57.07045, 3686.216309], [60.720261, 4070.377441], [67.054779, 5070.666992], [69.070389, 3388.07373], [73.335861, 3050.064697], [75.810272, 3073.263672], [76.039886, 6082.736816], [79.054802, 5607.449219], [81.070412, 30480.986328], [83.085838, 9006.473633], [85.065041, 14017.539062], [89.072166, 4033.19043], [91.054482, 6095.059082], [92.54808, 8326.170898], [92.554176, 14369.21582], [93.07032, 20535.400391], [95.081108, 3313.236816], [95.08596, 32100.402344], [97.064758, 3603.29834], [100.069519, 5110.17627], [100.07608, 152276.28125], [102.018539, 14217.695312], [102.049309, 5800.17627], [102.05529, 76777.96875], [105.070084, 19590.814453], [107.085869, 46991.285156], [109.101357, 36359.75], [111.080353, 6229.192871], [114.091347, 29805.53125], [116.070412, 8014.20459], [118.086449, 7976.079102], [119.085587, 37005.777344], [121.101257, 65099.933594], [123.080383, 4533.092773], [123.116478, 14495.882812], [125.095818, 13027.950195], [126.090919, 11731.076172], [128.106583, 14730.956055], [129.070282, 4917.908691], [130.04982, 46795.074219], [131.085129, 22113.785156], [132.080917, 4716.887695], [133.101028, 61080.660156], [135.080109, 7213.016113], [135.11676, 97184.757812], [137.09581, 20142.291016], [138.091263, 4016.551758], [139.111374, 6125.908691], [140.106903, 19398.419922], [142.122314, 12136.458008], [143.08577, 4440.207031], [145.101013, 38127.417969], [147.116699, 105058.960938], [148.060242, 128843.804688], [148.072052, 5817.32666], [149.09584, 17157.005859], [149.132278, 117258.039062], [151.111374, 25964.783203], [152.106339, 10500.999023], [154.122314, 41205.550781], [155.086197, 5798.080078], [156.138687, 4786.799805], [157.101212, 9286.722656], [158.081177, 5436.931152], [159.116699, 80453.164062], [161.096344, 6720.224121], [161.132294, 157993.484375], [163.111496, 92668.78125], [163.147812, 70307.851562], [165.126892, 11725.676758], [166.122269, 27945.638672], [168.138107, 33626.722656], [169.100739, 5982.799805], [171.116531, 16855.783203], [173.132095, 43927.445312], [175.111908, 36339.808594], [175.147888, 178950.234375], [177.127136, 121890.851562], [177.163574, 11294.392578], [178.122375, 9504.552734], [180.137924, 72485.460938], [182.153931, 14014.998047], [183.116913, 5739.199219], [185.132004, 46350.875], [187.111969, 4498.713867], [187.147827, 57369.207031], [189.127243, 48829.253906], [189.163467, 90063.179688], [191.14267, 41859.195312], [192.137741, 25112.546875], [194.153564, 59712.082031], [197.132065, 17137.037109], [199.147705, 41552.105469], [201.128357, 4157.037109], [201.163513, 209468.0], [203.143326, 34929.789062], [203.17926, 39270.632812], [205.158386, 14668.424805], [206.153641, 38118.882812], [208.169693, 23230.064453], [209.13092, 5383.963379], [211.147461, 50749.566406], [213.16333, 43713.253906], [215.143219, 13329.988281], [215.179092, 174248.5625], [217.158188, 29302.271484], [217.193649, 18166.173828], [220.169098, 26752.533203], [222.184814, 13538.044922], [225.163635, 43756.925781], [227.179214, 47412.519531], [229.159103, 43975.695312], [229.194504, 67010.015625], [231.174088, 32172.074219], [234.183975, 21017.083984], [236.200439, 5655.838379], [237.1642, 5509.790039], [239.179077, 39454.542969], [241.19455, 43403.53125], [243.174469, 34406.925781], [243.210403, 52407.652344], [245.189453, 9721.082031], [246.184219, 37589.769531], [248.200485, 20064.71875], [250.213608, 3954.469971], [251.178452, 10725.708984], [253.194672, 8428.165039], [255.172836, 4404.199219], [255.210373, 5947.995605], [257.189697, 47818.753906], [257.216675, 4425.880859], [257.226501, 3441.939453], [260.201202, 28464.652344], [262.217285, 8077.452637], [265.193176, 22130.857422], [267.210083, 7158.314941], [269.190216, 6467.376465], [269.224701, 3562.391602], [271.206116, 4235.517578], [274.216553, 28797.681641], [279.210175, 15394.21582], [281.225891, 6116.125488], [283.204895, 13993.456055], [283.239319, 3501.800781], [293.226196, 7517.322754], [295.241821, 17691.308594], [297.225647, 7072.030273], [297.256317, 26883.080078], [300.230804, 9809.041016], [311.236969, 9477.175781], [311.273407, 15892.424805], [321.257111, 442299.4375], [338.283508, 38037.019531], [339.267731, 743812.875], [341.209686, 4946.302734], [356.203094, 10545.666016], [356.294128, 1724428.375], [374.304626, 124347.421875], [375.270203, 4458.748535], [406.756897, 4136.388184], [414.299011, 3777.387939], [416.245972, 4443.829102], [485.353302, 8499.166016], [486.321655, 7307.914551], [503.34906, 4796.634277], [504.338074, 4253.382812], [521.356628, 12720.09375], [527.705627, 4471.559082]], "ms2_explained_intensity": 0.9853}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.358000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358008", "EXTRACTSCAN": "920", "SCANS": "580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "580", "FORMULA": "C29H48N2O6", "INCHIAUX": "IEBRCOUEUFAIFD-KLBZVDASSA-N", "SELFIES": "[C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-1533900000-e8d31a3805d3b6a38568"}, "peaks": [[52.036282, 2871.013428], [52.03841, 9087.486328], [54.035412, 5324.334473], [57.406391, 2533.221436], [64.096916, 3247.330811], [76.040031, 27263.667969], [78.859833, 3048.613525], [79.810547, 3117.057861], [80.075233, 2916.504639], [80.604851, 3279.645508], [81.070267, 3356.435791], [85.065208, 8281.712891], [88.682732, 2647.090576], [92.550926, 30303.021484], [93.070236, 3676.558594], [95.086327, 3690.367188], [104.070976, 50477.15625], [105.070251, 5427.671875], [107.08577, 7643.271973], [109.101379, 10070.098633], [111.767288, 2673.272461], [112.038979, 2726.468018], [112.075844, 12863.725586], [114.055733, 4893.878418], [119.085457, 12140.029297], [119.108742, 3028.262451], [121.065407, 3194.117432], [121.101089, 8757.891602], [123.11647, 5543.148438], [123.676132, 2991.655273], [125.096069, 5251.921875], [131.085556, 9483.134766], [132.101974, 18518.583984], [133.100967, 26464.767578], [135.116684, 24254.990234], [137.095917, 4974.810547], [143.085434, 6718.581055], [145.101074, 18777.632812], [147.116318, 19122.652344], [149.132721, 5303.494629], [151.111542, 6741.97168], [155.67778, 3306.890869], [156.06514, 4155.023926], [157.100922, 7049.98584], [158.080948, 28655.048828], [158.092957, 4056.4375], [159.116577, 25686.919922], [161.132248, 21821.755859], [163.11145, 7685.643555], [163.147919, 3609.189209], [165.127319, 3247.450928], [168.101212, 5161.292969], [169.101303, 7084.423828], [171.116669, 10606.482422], [173.132919, 16128.264648], [175.112061, 5522.955566], [175.147766, 15825.410156], [177.127289, 13483.356445], [180.497421, 3156.93042], [183.116547, 6540.629395], [184.097153, 5224.657227], [185.132431, 13230.767578], [186.112167, 12335.597656], [187.148193, 20124.355469], [189.127243, 9901.205078], [189.164032, 8389.394531], [191.142685, 5405.827148], [195.116608, 4335.73584], [197.132004, 5036.858887], [199.147522, 16184.832031], [201.163452, 21320.439453], [203.178299, 5187.936523], [209.132385, 12781.958984], [211.147568, 10637.181641], [212.128189, 7248.475586], [213.163208, 22458.652344], [214.143799, 13066.676758], [215.179764, 12880.116211], [217.158905, 5034.984863], [223.148712, 6863.941895], [225.163498, 8108.20752], [227.142456, 11955.577148], [227.178909, 19154.550781], [229.15892, 7921.424805], [229.194946, 4518.336426], [231.173325, 3799.869629], [235.149155, 4011.474365], [237.163376, 13655.37207], [238.145126, 3875.575928], [239.179306, 10730.936523], [240.159424, 4930.680664], [241.157883, 7694.036133], [241.195007, 12864.160156], [243.173767, 8042.661133], [243.209564, 3961.574463], [245.19014, 5100.414551], [249.162292, 3395.236816], [250.140778, 4113.228516], [251.17804, 5895.089355], [252.159515, 5654.882324], [253.193909, 3635.778809], [255.173706, 10619.325195], [255.211487, 7792.606445], [257.189117, 6824.077637], [265.19519, 3971.37207], [266.173737, 6243.212402], [267.210236, 3784.452393], [269.224121, 4245.785156], [291.172577, 3891.855957], [291.207977, 3822.800293], [295.205566, 11011.529297], [295.238708, 4964.82959], [304.188934, 3796.253174], [309.258759, 3414.957275], [319.241669, 36222.261719], [321.257874, 6308.345215], [329.227417, 4454.631836], [332.223083, 7107.325684], [334.237762, 3266.510254], [335.23587, 3589.114258], [337.251617, 59815.523438], [339.268463, 6100.947754], [340.27182, 11110.169922], [347.238312, 20509.734375], [347.26709, 16586.007812], [365.246368, 60127.574219], [365.284943, 31913.308594], [366.280273, 17131.849609], [375.304993, 6829.626953], [379.262451, 6724.375], [381.245667, 3992.907715], [383.257538, 52373.046875], [393.314453, 11587.006836], [394.273102, 67640.140625], [401.267853, 8242.338867], [412.284119, 48306.578125], [414.299072, 9978.358398], [415.306274, 14703.958008], [420.272888, 16968.410156], [422.267303, 64724.457031], [440.278931, 449125.125], [440.342773, 6703.721191], [442.331055, 13755.085938], [454.287994, 3493.698242], [458.288391, 28571.232422], [468.279114, 4245.185547], [468.346985, 173842.3125], [472.301147, 16581.679688], [476.287842, 22557.09375], [476.348694, 5134.032715], [486.313202, 112266.289062], [503.391449, 5054.98291], [504.340942, 4076.726807], [521.359375, 11730.461914]], "ms2_explained_intensity": 0.9566}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.357000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358009", "EXTRACTSCAN": "921", "SCANS": "581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "581", "FORMULA": "C29H48N2O6", "INCHIAUX": "IEBRCOUEUFAIFD-KLBZVDASSA-N", "SELFIES": "[C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-2831190000-a4ba782ef7aee0389e4c"}, "peaks": [[51.184441, 4009.762695], [55.931431, 22837.597656], [57.92437, 5913.122559], [57.92585, 8605.570312], [57.928612, 35269.375], [57.93261, 113683.882812], [60.07547, 4322.812988], [60.824181, 4354.220215], [67.055054, 10083.432617], [70.088242, 4699.768555], [76.040024, 50722.199219], [81.07048, 31734.914062], [83.086212, 11403.401367], [84.08136, 116986.335938], [84.788361, 4931.078613], [85.06517, 8703.1875], [90.055519, 165511.03125], [91.054443, 6453.378906], [92.553543, 21977.960938], [93.070381, 21239.884766], [93.945702, 4997.941406], [95.085854, 37055.417969], [96.978539, 5076.739746], [97.065407, 5554.554688], [97.643784, 5236.286621], [101.060181, 7735.604004], [105.069992, 24560.787109], [107.085899, 45868.203125], [109.101334, 27367.28125], [119.085663, 27974.597656], [120.065529, 8423.12207], [121.101387, 54518.179688], [123.117012, 9445.068359], [128.071014, 5143.050781], [129.102417, 27110.685547], [130.049942, 6813.409668], [130.086273, 365094.75], [131.085373, 15660.308594], [133.10112, 43686.25], [135.11676, 92592.421875], [137.096863, 6578.299805], [145.101257, 29937.742188], [147.112625, 314056.28125], [149.096527, 7724.044434], [149.132385, 104444.226562], [151.111267, 7571.736328], [152.624924, 4857.623047], [154.563705, 5156.356934], [156.065567, 8943.294922], [157.10144, 7878.793945], [158.08107, 102292.0625], [159.116638, 37440.71875], [161.119705, 4718.601562], [161.132309, 125982.265625], [163.111801, 46313.851562], [163.148178, 61489.5625], [165.126999, 8264.575195], [169.10112, 10532.362305], [171.116867, 9478.933594], [172.097137, 9547.981445], [173.132797, 25750.396484], [174.075714, 5812.658691], [175.111298, 21256.732422], [175.147888, 126052.960938], [177.127274, 87089.460938], [177.163437, 14103.991211], [181.122009, 16147.842773], [183.116852, 10375.033203], [183.183136, 6346.690918], [185.132614, 23402.126953], [187.147858, 30667.425781], [189.12648, 29945.289062], [189.163773, 41782.242188], [191.142517, 24107.177734], [193.122147, 14057.848633], [193.910995, 5252.388184], [195.137863, 46707.359375], [197.131989, 11384.298828], [198.112259, 6707.884766], [199.148026, 21664.853516], [201.163361, 95678.671875], [203.125778, 5981.796875], [203.143265, 19974.169922], [203.179733, 21126.376953], [204.548233, 5767.987305], [205.157928, 10236.171875], [207.137939, 17861.039062], [209.15329, 11881.375977], [211.148499, 25389.783203], [212.128174, 9980.90625], [213.163452, 24717.429688], [215.144577, 7633.259277], [215.179199, 76092.289062], [217.158157, 16572.066406], [217.19519, 16168.609375], [221.15358, 10623.492188], [225.163162, 15119.679688], [226.142868, 9607.938477], [227.179306, 19256.910156], [229.099884, 4909.755859], [229.158356, 22425.835938], [229.195236, 21530.552734], [231.175354, 10209.94043], [238.143814, 34881.003906], [239.179138, 21840.603516], [241.194901, 10885.662109], [243.173981, 13330.235352], [243.210266, 28088.791016], [247.169464, 17368.050781], [249.184433, 8811.890625], [250.144455, 7483.769531], [252.158798, 37026.695312], [253.196075, 11588.220703], [257.190552, 31104.238281], [261.184509, 6111.955078], [264.159271, 19484.710938], [265.195312, 14722.888672], [266.17453, 19083.126953], [274.876465, 5704.345703], [275.200958, 23632.119141], [278.175812, 8311.813477], [279.209747, 5729.644043], [289.217377, 6330.575684], [295.240997, 6147.728027], [297.257263, 13807.97168], [304.188049, 14057.239258], [306.204163, 9605.061523], [321.25708, 97040.109375], [332.222412, 21520.027344], [335.235626, 9547.063477], [339.267761, 143402.109375], [357.278442, 74049.859375], [389.387177, 6578.566406], [392.313843, 9761.249023], [404.276611, 30486.582031], [410.26889, 8325.041992], [414.299988, 307928.6875], [458.361237, 20160.142578], [476.372284, 15448.495117], [485.303436, 7062.879883], [485.371338, 13301.489258], [503.386841, 426050.25], [504.367706, 20423.517578], [521.399963, 1921000.0]], "ms2_explained_intensity": 0.6131}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.358000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358010", "EXTRACTSCAN": "922", "SCANS": "582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "582", "FORMULA": "C29H48N2O6", "INCHIAUX": "IEBRCOUEUFAIFD-KLBZVDASSA-N", "SELFIES": "[C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0072-0549200000-266eef412a09700667b5"}, "peaks": [[52.368858, 26054.796875], [55.05518, 4230.51709], [55.92733, 11256.030273], [58.908329, 2915.079102], [64.835861, 4108.515625], [67.054932, 4248.462402], [74.247551, 3898.619385], [76.035637, 4669.097168], [76.039963, 86083.164062], [79.054871, 5969.220703], [81.07048, 23383.427734], [83.085983, 10822.988281], [84.044823, 10199.491211], [85.065338, 44697.878906], [87.055946, 8185.127441], [90.05545, 4104.553711], [91.055008, 7731.96875], [91.9245, 4016.76709], [92.548027, 6862.631836], [92.554123, 10650.945312], [93.070412, 14634.947266], [95.0858, 31999.697266], [98.060226, 5855.223145], [99.070534, 4336.54834], [99.080757, 4649.679199], [100.076019, 6663.424316], [105.070099, 15136.911133], [107.085579, 34788.054688], [109.101303, 38959.238281], [111.080528, 10327.302734], [112.03949, 45753.894531], [112.07589, 79547.21875], [114.055183, 71642.585938], [114.091553, 67997.101562], [115.050423, 16491.839844], [118.08551, 4110.496582], [119.085442, 33538.507812], [121.101257, 64576.554688], [121.5084, 3582.343506], [123.080688, 5728.922852], [123.116837, 26076.322266], [125.096283, 39472.242188], [128.107376, 4264.354492], [131.085236, 27693.455078], [133.060654, 518035.90625], [133.100723, 46265.070312], [135.116776, 83574.078125], [137.096451, 9629.485352], [138.05455, 5368.139648], [140.070023, 12074.030273], [140.107147, 7718.435059], [143.085037, 10383.470703], [144.10202, 6042.171387], [145.100922, 49194.484375], [147.116577, 71475.382812], [149.096008, 6455.677246], [149.132278, 90721.625], [151.111435, 20659.9375], [152.106339, 6060.310547], [153.126816, 5177.513672], [154.122482, 8629.173828], [155.08548, 7873.374023], [157.100861, 22439.869141], [158.08078, 8667.636719], [159.116562, 88680.421875], [161.096191, 7329.200684], [161.132233, 121661.828125], [161.142685, 2472.108643], [163.111938, 21345.771484], [163.147934, 37830.128906], [165.127258, 8708.320312], [166.122437, 14353.236328], [168.101242, 10673.371094], [168.138367, 6328.75293], [169.100983, 13546.867188], [171.116806, 23505.197266], [173.13205, 51163.160156], [175.11235, 20394.498047], [175.147903, 116992.625], [177.127167, 49963.160156], [177.163971, 6355.118164], [180.138275, 14991.21875], [182.115936, 4230.56543], [183.116455, 12248.666992], [185.132233, 58996.109375], [187.111816, 4199.684082], [187.147659, 51744.660156], [189.126495, 28180.65625], [189.163544, 69210.71875], [191.143021, 17075.939453], [192.138062, 9369.235352], [194.117065, 14425.530273], [195.116455, 6459.103516], [197.131622, 20762.441406], [199.130737, 2314.194336], [199.147842, 77590.484375], [201.126846, 5410.1875], [201.163528, 187275.265625], [203.143051, 25698.8125], [203.179626, 17651.4375], [205.158447, 12362.445312], [206.117035, 5074.797852], [206.153046, 11929.868164], [209.132309, 11587.983398], [211.147736, 100176.804688], [213.086685, 16204.076172], [213.16333, 99586.609375], [215.102188, 46395.695312], [215.143539, 12545.804688], [215.179077, 110333.570312], [217.158707, 21276.119141], [217.194061, 6495.859375], [218.152344, 6052.835938], [219.174133, 6066.721191], [220.132675, 29895.980469], [220.16983, 9874.30957], [222.149765, 4230.165527], [223.147873, 6127.960449], [225.16362, 53208.28125], [227.141998, 13562.879883], [227.178833, 65430.988281], [228.880569, 4035.426514], [229.158722, 59777.222656], [229.194046, 31537.490234], [231.17453, 31002.689453], [232.133484, 7011.562988], [232.168762, 5045.806152], [234.148788, 36327.472656], [234.18486, 4793.060059], [237.163406, 5996.183594], [239.178986, 77609.640625], [241.158173, 6755.287598], [241.195282, 46334.792969], [243.17421, 28477.529297], [243.207901, 8030.472168], [245.189163, 18968.708984], [246.14827, 9160.121094], [246.18483, 12228.571289], [248.164703, 12547.625977], [251.179031, 25316.060547], [253.194397, 24457.820312], [254.202499, 33208.550781], [255.173782, 9020.09375], [255.210541, 24303.722656], [257.189606, 54644.28125], [257.217285, 5610.491211], [258.184265, 9091.004883], [260.164062, 6319.928223], [260.200531, 7515.527344], [265.194946, 34802.363281], [267.171967, 5327.523926], [267.209686, 6702.549805], [269.189087, 5237.410645], [271.206146, 5849.083008], [274.180054, 20420.357422], [274.216614, 3486.360107], [277.195129, 6817.099121], [279.209045, 24794.419922], [281.190155, 5638.262207], [281.222229, 7142.963867], [283.165558, 4544.432617], [283.204041, 13521.193359], [283.240753, 10799.65918], [285.257751, 17671.664062], [286.179413, 13820.561523], [286.212372, 7316.375977], [288.195251, 17414.232422], [293.225861, 13322.120117], [295.208252, 5467.485352], [295.241394, 106746.492188], [297.184784, 6242.95752], [297.221527, 16180.360352], [297.256104, 108566.523438], [300.196411, 5636.214844], [302.209839, 5630.258301], [307.205688, 4265.938477], [309.254364, 6430.001465], [311.23587, 11819.666992], [311.2724, 39122.867188], [314.211121, 19275.207031], [319.240906, 28676.662109], [321.25705, 616903.5], [323.274292, 4871.911133], [326.248505, 5468.125488], [333.260956, 4435.606445], [337.251251, 94009.117188], [339.267639, 879488.5625], [347.23645, 10043.120117], [350.2836, 11267.538086], [351.26825, 11252.091797], [353.28418, 32434.021484], [354.241852, 6564.283691], [354.279968, 40086.066406], [358.234253, 4646.821289], [365.247681, 28050.748047], [368.245422, 5773.464844], [368.294128, 297440.0], [368.342712, 8300.017578], [371.294373, 25755.650391], [375.268951, 4412.294434], [378.273956, 5590.598145], [379.262299, 4191.757812], [382.273376, 27630.712891], [383.255737, 8562.842773], [393.280212, 7582.704102], [396.289062, 1609272.375], [396.39447, 10033.933594], [400.321472, 10997.054688], [414.298218, 16225.099609], [428.315186, 539042.6875], [428.375885, 4852.813965], [429.319641, 7443.093262], [446.325104, 12202.683594], [453.311554, 21386.525391], [457.306335, 38844.828125], [468.309143, 21317.894531], [471.320923, 507619.3125], [486.320953, 24164.535156], [503.345673, 211741.46875], [504.331451, 10682.030273], [521.36145, 6244.741699]], "ms2_explained_intensity": 0.9881}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.358000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358011", "EXTRACTSCAN": "923", "SCANS": "583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "583", "FORMULA": "C29H48N2O6", "INCHIAUX": "IEBRCOUEUFAIFD-KLBZVDASSA-N", "SELFIES": "[C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-2843290000-390fbd28bef7818034b6"}, "peaks": [[53.238468, 2832.035889], [53.940861, 2771.920654], [55.927391, 18660.394531], [57.924419, 7308.73291], [57.92857, 47854.558594], [65.603439, 3594.786621], [74.060829, 5327.591797], [76.040039, 56756.242188], [81.070396, 12962.479492], [83.086243, 5453.216797], [83.403053, 3326.167236], [85.065353, 10485.429688], [90.055542, 90658.273438], [92.551437, 28455.306641], [93.070267, 13384.987305], [95.086037, 28556.310547], [102.055222, 6474.204102], [105.069946, 13297.410156], [107.085876, 27478.875], [108.094757, 3587.288086], [109.101242, 17280.525391], [112.075706, 5791.371094], [119.085548, 23018.615234], [120.065727, 51846.066406], [121.101402, 39609.558594], [123.117149, 4625.79834], [125.096313, 8884.223633], [128.070343, 4108.762695], [130.086304, 3765.041992], [130.336288, 4252.712891], [131.085556, 6012.265625], [133.101166, 34930.625], [135.116776, 48373.421875], [137.095993, 9860.944336], [145.100983, 20826.607422], [147.11673, 63014.601562], [149.095856, 5980.601562], [149.132477, 59016.957031], [151.112198, 10655.594727], [152.106537, 3917.900635], [156.065765, 15085.924805], [157.101624, 10722.900391], [158.08107, 101354.78125], [159.116867, 41294.296875], [161.096542, 7892.182129], [161.132462, 66084.132812], [163.111679, 47526.5625], [163.147934, 35242.890625], [165.127228, 4331.721191], [169.101288, 9916.845703], [171.116577, 12704.87793], [172.096756, 12649.992188], [173.132645, 21446.34375], [175.111771, 30049.509766], [175.147949, 86752.882812], [177.127396, 91659.054688], [177.163086, 6589.192383], [178.026047, 3671.31958], [183.117432, 7496.475586], [185.132782, 26419.533203], [187.14856, 25905.275391], [189.127625, 39838.742188], [189.163727, 29735.212891], [191.143021, 30127.998047], [197.132431, 9232.632812], [198.112762, 8940.761719], [199.111755, 4748.458008], [199.148026, 19369.232422], [201.129379, 3980.100586], [201.163742, 86481.148438], [201.18187, 6070.588379], [203.143143, 15953.541016], [203.180008, 11307.269531], [205.158615, 3984.770752], [209.132996, 8420.735352], [211.148163, 31635.535156], [212.127777, 17505.980469], [213.163345, 27122.712891], [215.143661, 10292.272461], [215.179184, 49056.019531], [217.159225, 14578.381836], [217.194794, 7297.302734], [223.148712, 5175.091797], [224.127655, 8999.407227], [225.127838, 4286.131348], [225.164108, 27191.476562], [226.143311, 8401.270508], [227.142838, 5650.603516], [227.179214, 17266.558594], [229.159515, 24518.980469], [229.195343, 15491.180664], [231.174286, 19050.126953], [237.164368, 6967.904785], [238.143692, 40594.421875], [239.178711, 26219.208984], [240.161423, 6064.188477], [241.158524, 6078.034668], [241.195557, 8838.056641], [243.173798, 17200.736328], [243.211517, 13568.950195], [245.189651, 5163.619141], [250.143906, 15859.824219], [251.177856, 5726.894531], [252.158829, 40597.730469], [253.160736, 4113.894531], [253.194504, 7670.114746], [254.421783, 4212.92334], [255.175308, 5815.687988], [255.208939, 5711.313477], [257.190155, 22121.402344], [264.15921, 21917.167969], [265.195068, 10181.854492], [266.175049, 15102.329102], [271.205658, 7854.450195], [278.173462, 5332.03418], [279.210205, 5014.462402], [280.191162, 5339.894531], [283.206879, 5940.91748], [290.174591, 4950.249023], [292.19046, 6624.039062], [293.192139, 3977.363281], [293.224274, 5980.492188], [297.258087, 13310.067383], [304.190796, 11866.642578], [306.205658, 7883.680664], [307.241058, 12324.474609], [311.238525, 5719.416504], [311.272675, 9570.557617], [317.226776, 18632.199219], [318.206299, 7339.547363], [321.257599, 62637.679688], [325.253082, 9023.735352], [332.222595, 16087.618164], [335.236206, 69202.40625], [339.267914, 122135.25], [353.246826, 91689.40625], [364.265533, 5203.0], [371.255951, 19278.115234], [382.273102, 15223.137695], [384.289276, 5621.37207], [396.288574, 4726.762695], [400.283905, 15058.388672], [410.270172, 43663.617188], [414.244598, 7489.938477], [414.299988, 168403.609375], [428.279114, 89761.9375], [442.324005, 8995.288086], [446.135071, 24997.951172], [446.289062, 52047.554688], [457.344055, 5031.408203], [468.273285, 5257.985352], [485.304352, 11551.176758], [485.371277, 5044.703125], [489.33078, 8055.741699], [491.309967, 4363.52002], [503.349945, 333271.21875], [521.355896, 1083603.5]], "ms2_explained_intensity": 0.7407}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "543.340000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358012", "EXTRACTSCAN": "924", "SCANS": "584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "584", "FORMULA": "C29H48N2O6", "INCHIAUX": "IEBRCOUEUFAIFD-KLBZVDASSA-N", "SELFIES": "[C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-0000090000-a73749d26092d0535288"}, "peaks": [[58.36977, 3635.873535], [60.367661, 6260.473633], [60.370991, 55286.5], [62.087952, 2396.096924], [92.553162, 17987.931641], [98.021698, 9122.892578], [101.520462, 2932.564697], [113.082893, 3049.949707], [135.832108, 4109.192383], [154.617203, 2845.734619], [155.042236, 14612.323242], [189.266541, 3129.702393], [203.785843, 2966.166992], [228.123184, 2980.199951], [343.907928, 3236.806641], [410.301422, 27497.435547], [424.318695, 4965.038086], [468.218872, 3182.841797], [468.243195, 3162.085449], [468.306854, 24405.724609], [486.318268, 13507.232422], [493.303864, 3890.785889], [511.313721, 13845.37207], [525.328796, 85677.195312], [543.339661, 1027043.8125]], "ms2_explained_intensity": 0.1541}, {"metadata": {"COMPOUND_NAME": "Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "538.385000", "EXACTMASS": "520.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358013", "EXTRACTSCAN": "925", "SCANS": "585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "585", "FORMULA": "C29H48N2O6", "INCHIAUX": "IEBRCOUEUFAIFD-KLBZVDASSA-N", "SELFIES": "[C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0fdt-1639440000-7698ea59e50628e37c93"}, "peaks": [[52.368118, 22430.689453], [52.886318, 3662.205811], [55.92659, 27104.513672], [59.816311, 11459.100586], [64.783958, 2991.183594], [76.038872, 19538.673828], [79.472214, 3240.210938], [81.069893, 6557.236328], [85.064781, 5466.15332], [88.03904, 3995.599365], [90.03656, 14626.603516], [92.551971, 22636.142578], [93.069473, 4638.449219], [95.084709, 11989.474609], [100.020271, 4633.111328], [105.069504, 7540.013672], [106.064758, 4140.027344], [107.084419, 11847.140625], [109.100128, 12661.625977], [112.038338, 15106.794922], [112.074753, 21563.609375], [113.567207, 3440.851562], [114.055191, 19491.443359], [114.090157, 14663.657227], [115.074654, 8964.425781], [118.030983, 12040.219727], [119.084846, 8421.352539], [121.099907, 15778.87207], [123.115677, 6027.0625], [125.095284, 7960.92041], [130.065048, 22396.708984], [131.067078, 10758.154297], [131.084564, 4111.752441], [132.047379, 19876.361328], [132.100418, 5413.824707], [133.060684, 173878.671875], [133.100235, 16229.087891], [134.127914, 3586.116455], [135.116592, 25813.783203], [141.544907, 3476.696533], [145.100067, 11575.854492], [146.095398, 3797.05542], [147.116409, 24674.480469], [148.05867, 4351.777832], [148.096786, 26678.738281], [149.132416, 38900.769531], [150.058182, 97970.539062], [151.10994, 7338.977539], [157.10051, 5123.249512], [158.09462, 13724.880859], [159.098663, 7883.348633], [159.115356, 21943.630859], [161.132065, 43825.136719], [163.110352, 7036.601074], [163.147934, 21595.457031], [165.126877, 5169.753906], [167.832428, 3349.68042], [171.115662, 7258.34375], [173.130981, 15374.496094], [174.05246, 4279.443359], [175.110092, 6514.42334], [175.14769, 50335.542969], [177.126907, 20251.914062], [177.162567, 8956.296875], [185.132156, 19416.041016], [187.14679, 12767.042969], [189.126251, 8689.213867], [189.163834, 19460.248047], [190.457352, 4026.640625], [191.142136, 5533.778809], [197.130341, 6800.763672], [199.146683, 14487.163086], [201.163361, 62242.09375], [202.085754, 38203.453125], [203.089325, 36080.632812], [203.141205, 12877.904297], [203.178452, 5827.435547], [204.091232, 7780.07959], [209.152283, 4277.026855], [211.147263, 27144.345703], [213.085831, 8798.058594], [213.163239, 22860.710938], [215.102005, 19754.564453], [215.179337, 31555.902344], [217.158875, 5501.04834], [217.193436, 4520.133789], [220.131653, 5354.807129], [221.153488, 4672.734863], [225.162415, 13154.893555], [227.178238, 18187.113281], [229.157089, 16292.541992], [229.193558, 12972.829102], [231.173187, 7728.59082], [234.14798, 11081.456055], [239.178772, 20705.058594], [241.193161, 13958.291992], [243.171646, 10710.295898], [243.209457, 7150.182617], [246.146469, 5391.985352], [251.177811, 5339.500488], [253.192963, 4279.142578], [254.201981, 9000.554688], [255.210205, 7994.902344], [257.189545, 17465.996094], [265.192047, 10132.320312], [274.180939, 5029.416992], [283.240509, 8215.266602], [285.256714, 4208.495117], [289.215698, 5788.808594], [293.22464, 5701.415039], [295.240906, 30162.486328], [297.226227, 5672.82666], [297.256836, 29528.037109], [311.271484, 10718.178711], [314.210693, 4491.89502], [321.256927, 189543.984375], [321.285889, 2883.170166], [321.295959, 5825.882324], [336.239502, 9620.154297], [337.250977, 16467.085938], [339.26767, 326761.78125], [339.29953, 3136.041016], [350.285156, 5366.287109], [353.280945, 8474.223633], [368.29422, 99701.085938], [371.293793, 23288.935547], [396.289124, 651320.4375], [404.97226, 4564.636719], [428.315399, 298853.71875], [446.323212, 8256.711914], [453.304749, 7221.593262], [471.321198, 347774.65625], [485.341675, 8889.100586], [503.347443, 450737.5625], [510.450897, 4489.283691], [520.349365, 53292.304688], [521.362366, 16716.214844], [538.357239, 187679.359375]], "ms2_explained_intensity": 0.8812}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.419000", "EXACTMASS": "605.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-30(34)35-14-4-5-24(33)29(42)43/h18-25,28,38H,4-17,33H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H3,34,35,37)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358014", "EXTRACTSCAN": "926", "SCANS": "586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "586", "INCHIAUX": "DDGSUYKXRXXLED-XHSFCBRLSA-N", "FORMULA": "C32H55N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-1700029000-23d88773cff78cf35c74"}, "peaks": [[55.87867, 3256.262451], [58.817921, 5258.600586], [60.056438, 22179.007812], [60.816509, 3839.283203], [60.819172, 9924.680664], [67.376083, 12243.606445], [67.38015, 105519.890625], [70.065842, 120793.226562], [72.081543, 47537.390625], [72.131142, 3083.998779], [72.585297, 3162.240234], [76.040001, 17868.230469], [80.970497, 3357.523438], [81.070473, 9255.084961], [84.081329, 12441.966797], [92.54744, 4796.434082], [92.553513, 14336.234375], [93.366478, 3456.686035], [94.260681, 3550.301758], [95.085876, 14166.115234], [96.739487, 3721.498535], [97.076576, 10592.010742], [98.060333, 5184.661621], [105.070107, 5928.807617], [107.08577, 13379.959961], [109.101707, 8835.894531], [110.520821, 4388.175293], [112.087143, 85914.289062], [113.071281, 5361.236816], [114.055199, 3896.745605], [114.102829, 195875.765625], [114.109169, 3311.115479], [115.086693, 14967.061523], [116.070778, 301109.375], [116.082764, 4670.599609], [119.086037, 10311.947266], [121.101257, 20231.498047], [123.116188, 4758.394043], [129.102524, 4784.180664], [130.086533, 24310.929688], [130.097534, 109058.070312], [130.107224, 4925.418945], [131.085709, 4920.848633], [133.101364, 19062.666016], [135.116852, 20088.292969], [136.228134, 3608.801025], [140.081802, 9831.936523], [143.085938, 3565.972168], [145.101364, 6025.674805], [147.116211, 22542.830078], [149.132416, 31805.232422], [156.065002, 4614.128906], [156.077042, 11002.688477], [158.081009, 27250.015625], [158.092255, 306654.625], [158.10582, 6825.632324], [159.116714, 14224.037109], [161.132126, 31466.878906], [163.111572, 14606.695312], [163.148315, 13147.849609], [170.871185, 3703.218018], [173.132736, 9011.551758], [175.119232, 91467.75], [175.147949, 35107.132812], [177.127014, 47459.15625], [185.132217, 9064.523438], [187.148209, 11098.756836], [189.127731, 13724.77832], [189.1642, 11156.708984], [191.142807, 10663.407227], [199.148209, 8131.003418], [201.163681, 38517.902344], [211.148026, 14441.072266], [212.128479, 5196.391602], [213.163376, 10046.258789], [215.14357, 6175.880859], [215.17894, 20790.755859], [217.194916, 5726.972168], [224.127396, 5671.882324], [225.163696, 6463.015137], [227.17894, 4222.571289], [229.158447, 13907.861328], [229.195251, 3971.331543], [231.173676, 8234.189453], [238.143982, 12627.230469], [239.179413, 9187.595703], [242.448685, 4384.740234], [243.174698, 5158.220703], [243.209793, 5681.523438], [250.144775, 4738.789062], [252.159271, 12850.232422], [257.190186, 6306.71875], [264.160461, 5707.064941], [264.594116, 3839.402588], [297.258087, 4583.585449], [321.258911, 22372.589844], [339.267761, 32686.921875], [362.063049, 3848.805176], [396.289062, 7636.40332], [414.297821, 18739.058594], [431.327423, 10334.135742], [454.328735, 4653.447266], [483.354828, 6572.123047], [485.371002, 18810.414062], [503.383362, 61992.789062], [528.384644, 7262.776855], [529.362915, 110216.101562], [531.387634, 10650.793945], [543.382446, 5649.788086], [547.310425, 4162.512207], [547.373474, 218256.03125], [560.40564, 52241.464844], [562.433777, 30326.873047], [571.383789, 14357.299805], [587.381042, 13272.709961], [588.415283, 30322.341797], [589.392456, 10704.900391], [606.218933, 13275.015625], [606.421631, 1992847.375], [606.584351, 8213.989258], [606.625244, 13844.826172], [607.428223, 12184.074219], [625.328186, 11561.423828]], "ms2_explained_intensity": 0.5176}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.422000", "EXACTMASS": "605.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-30(34)35-14-4-5-24(33)29(42)43/h18-25,28,38H,4-17,33H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H3,34,35,37)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358015", "EXTRACTSCAN": "927", "SCANS": "587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "587", "INCHIAUX": "DDGSUYKXRXXLED-XHSFCBRLSA-N", "FORMULA": "C32H55N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-1400019000-0b8a39c7cb9359668271"}, "peaks": [[59.817131, 18533.589844], [60.056339, 115687.25], [60.818939, 37262.257812], [67.376152, 71580.257812], [67.380173, 506637.84375], [70.062172, 22987.419922], [70.065849, 452432.21875], [72.081306, 159234.203125], [76.040024, 38358.640625], [92.552269, 119738.953125], [97.076401, 34312.566406], [98.060387, 34921.558594], [99.542809, 24486.162109], [107.085907, 27155.587891], [112.087059, 435019.625], [114.10276, 773271.0], [115.086792, 37927.980469], [116.064163, 16113.345703], [116.070732, 726075.4375], [116.078957, 37965.296875], [119.085373, 26444.419922], [121.101242, 52753.484375], [130.097336, 344930.09375], [133.101395, 45543.941406], [135.116577, 23563.169922], [140.081894, 29131.449219], [145.101425, 35125.097656], [147.116882, 73082.0625], [149.13266, 50637.410156], [156.064941, 36084.429688], [158.080887, 84844.710938], [158.092178, 1125329.875], [161.132111, 73329.390625], [163.111664, 33404.585938], [163.147614, 38334.046875], [175.119537, 219096.53125], [175.14769, 31250.617188], [177.127411, 78264.039062], [187.147964, 35435.515625], [189.127136, 31218.546875], [195.584473, 22727.355469], [201.163818, 76019.390625], [203.143082, 23167.425781], [215.180176, 47467.261719], [250.141449, 34267.375], [257.190338, 27030.949219], [321.257538, 53332.601562], [339.268066, 99264.265625], [366.76828, 24899.679688], [414.299957, 32471.693359], [431.325287, 33949.789062], [503.383972, 343645.0], [503.843842, 29249.203125], [528.376709, 29587.759766], [529.364319, 41430.894531], [543.388123, 27373.681641], [547.373108, 773825.125], [547.458191, 30053.205078], [560.422241, 27238.376953], [562.430115, 260215.96875], [588.410034, 128788.546875], [606.42157, 9147889.0], [607.424988, 37941.074219]], "ms2_explained_intensity": 0.388}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.421000", "EXACTMASS": "605.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-30(34)35-14-4-5-24(33)29(42)43/h18-25,28,38H,4-17,33H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H3,34,35,37)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358016", "EXTRACTSCAN": "928", "SCANS": "588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "588", "INCHIAUX": "DDGSUYKXRXXLED-XHSFCBRLSA-N", "FORMULA": "C32H55N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-1600019000-9b71f752c75743c1ea07"}, "peaks": [[52.663639, 2246.443604], [52.666821, 2927.89624], [57.548141, 3112.689941], [60.056358, 13364.366211], [60.818958, 3298.360107], [62.491982, 3528.408691], [67.376068, 8898.085938], [67.380173, 71198.851562], [70.065887, 52807.121094], [72.081467, 23125.982422], [76.040077, 9650.647461], [81.070412, 4078.523438], [84.081413, 9738.984375], [86.908012, 2845.96582], [92.552353, 26270.193359], [93.070587, 6042.278809], [95.085732, 7923.102539], [97.076431, 4475.255371], [98.060097, 4705.407227], [102.055603, 19103.337891], [105.070236, 2997.720215], [107.085823, 7759.355957], [112.087273, 62508.757812], [114.055183, 3406.516846], [114.102837, 104821.945312], [115.086807, 5246.148926], [116.070824, 136598.65625], [116.079048, 7496.782715], [118.086449, 5409.075684], [119.086021, 4229.276855], [121.101517, 14072.935547], [130.086533, 25127.396484], [130.097595, 55126.40625], [133.060623, 7217.96875], [133.101196, 7833.661133], [135.116714, 16041.569336], [140.08136, 5883.341309], [143.086182, 4452.154297], [145.101135, 4983.044434], [147.115326, 18225.578125], [149.132492, 21034.945312], [151.602814, 4975.955566], [151.903549, 3246.196777], [158.080917, 18993.748047], [158.092239, 168921.4375], [158.117874, 6918.228516], [159.117172, 9533.262695], [161.132477, 22331.375], [163.111801, 15330.508789], [163.148026, 10812.644531], [171.11763, 5517.805664], [173.132706, 4760.296387], [175.119232, 93994.570312], [175.147537, 25296.964844], [177.126846, 26931.916016], [183.31604, 3562.533936], [185.133209, 4856.657227], [187.148178, 9030.662109], [189.128174, 7069.268066], [189.1642, 7944.020996], [191.143234, 5766.278809], [199.148224, 6254.277832], [201.163422, 24832.945312], [203.179337, 4478.050293], [211.148422, 11666.103516], [213.163788, 8129.46875], [215.102997, 5266.71582], [215.179199, 18108.609375], [217.158966, 5880.852051], [225.163269, 3913.989746], [227.17952, 4547.327148], [229.158356, 6065.236328], [231.17395, 7261.759277], [238.144745, 4126.553711], [239.180649, 10960.857422], [241.149155, 3603.279541], [241.19133, 4132.835449], [243.174774, 4168.932617], [243.210938, 6584.037109], [252.158295, 5919.801758], [257.19046, 6635.008789], [321.256683, 29646.556641], [339.268524, 32178.103516], [356.255096, 3606.317383], [368.294342, 5056.886719], [369.371002, 4316.210449], [371.400818, 3354.077881], [396.290588, 20254.6875], [414.300385, 18703.529297], [471.323029, 5758.888184], [503.384338, 27484.117188], [529.369019, 10234.826172], [531.388672, 5611.40918], [543.382507, 5949.847656], [547.373352, 68195.851562], [560.405518, 46337.792969], [562.431763, 29865.523438], [588.418274, 26665.396484], [589.390747, 6415.810059], [606.421875, 1423340.5], [607.427124, 7527.88623]], "ms2_explained_intensity": 0.464}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.419000", "EXACTMASS": "605.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-24(29(42)43)5-4-14-35-30(33)34/h18-25,28,37-38H,4-17H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H4,33,34,35)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358017", "EXTRACTSCAN": "929", "SCANS": "589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "589", "INCHIAUX": "KWDAIUJCUCYWFK-XHSFCBRLSA-N", "FORMULA": "C32H55N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-1700029000-23d88773cff78cf35c74"}, "peaks": [[55.87867, 3256.262451], [58.817921, 5258.600586], [60.056438, 22179.007812], [60.816509, 3839.283203], [60.819172, 9924.680664], [67.376083, 12243.606445], [67.38015, 105519.890625], [70.065842, 120793.226562], [72.081543, 47537.390625], [72.131142, 3083.998779], [72.585297, 3162.240234], [76.040001, 17868.230469], [80.970497, 3357.523438], [81.070473, 9255.084961], [84.081329, 12441.966797], [92.54744, 4796.434082], [92.553513, 14336.234375], [93.366478, 3456.686035], [94.260681, 3550.301758], [95.085876, 14166.115234], [96.739487, 3721.498535], [97.076576, 10592.010742], [98.060333, 5184.661621], [105.070107, 5928.807617], [107.08577, 13379.959961], [109.101707, 8835.894531], [110.520821, 4388.175293], [112.087143, 85914.289062], [113.071281, 5361.236816], [114.055199, 3896.745605], [114.102829, 195875.765625], [114.109169, 3311.115479], [115.086693, 14967.061523], [116.070778, 301109.375], [116.082764, 4670.599609], [119.086037, 10311.947266], [121.101257, 20231.498047], [123.116188, 4758.394043], [129.102524, 4784.180664], [130.086533, 24310.929688], [130.097534, 109058.070312], [130.107224, 4925.418945], [131.085709, 4920.848633], [133.101364, 19062.666016], [135.116852, 20088.292969], [136.228134, 3608.801025], [140.081802, 9831.936523], [143.085938, 3565.972168], [145.101364, 6025.674805], [147.116211, 22542.830078], [149.132416, 31805.232422], [156.065002, 4614.128906], [156.077042, 11002.688477], [158.081009, 27250.015625], [158.092255, 306654.625], [158.10582, 6825.632324], [159.116714, 14224.037109], [161.132126, 31466.878906], [163.111572, 14606.695312], [163.148315, 13147.849609], [170.871185, 3703.218018], [173.132736, 9011.551758], [175.119232, 91467.75], [175.147949, 35107.132812], [177.127014, 47459.15625], [185.132217, 9064.523438], [187.148209, 11098.756836], [189.127731, 13724.77832], [189.1642, 11156.708984], [191.142807, 10663.407227], [199.148209, 8131.003418], [201.163681, 38517.902344], [211.148026, 14441.072266], [212.128479, 5196.391602], [213.163376, 10046.258789], [215.14357, 6175.880859], [215.17894, 20790.755859], [217.194916, 5726.972168], [224.127396, 5671.882324], [225.163696, 6463.015137], [227.17894, 4222.571289], [229.158447, 13907.861328], [229.195251, 3971.331543], [231.173676, 8234.189453], [238.143982, 12627.230469], [239.179413, 9187.595703], [242.448685, 4384.740234], [243.174698, 5158.220703], [243.209793, 5681.523438], [250.144775, 4738.789062], [252.159271, 12850.232422], [257.190186, 6306.71875], [264.160461, 5707.064941], [264.594116, 3839.402588], [297.258087, 4583.585449], [321.258911, 22372.589844], [339.267761, 32686.921875], [362.063049, 3848.805176], [396.289062, 7636.40332], [414.297821, 18739.058594], [431.327423, 10334.135742], [454.328735, 4653.447266], [483.354828, 6572.123047], [485.371002, 18810.414062], [503.383362, 61992.789062], [528.384644, 7262.776855], [529.362915, 110216.101562], [531.387634, 10650.793945], [543.382446, 5649.788086], [547.310425, 4162.512207], [547.373474, 218256.03125], [560.40564, 52241.464844], [562.433777, 30326.873047], [571.383789, 14357.299805], [587.381042, 13272.709961], [588.415283, 30322.341797], [589.392456, 10704.900391], [606.218933, 13275.015625], [606.421631, 1992847.375], [606.584351, 8213.989258], [606.625244, 13844.826172], [607.428223, 12184.074219], [625.328186, 11561.423828]], "ms2_explained_intensity": 0.5176}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.422000", "EXACTMASS": "605.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-24(29(42)43)5-4-14-35-30(33)34/h18-25,28,37-38H,4-17H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H4,33,34,35)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358018", "EXTRACTSCAN": "930", "SCANS": "590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "590", "INCHIAUX": "KWDAIUJCUCYWFK-XHSFCBRLSA-N", "FORMULA": "C32H55N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-1400019000-0b8a39c7cb9359668271"}, "peaks": [[59.817131, 18533.589844], [60.056339, 115687.25], [60.818939, 37262.257812], [67.376152, 71580.257812], [67.380173, 506637.84375], [70.062172, 22987.419922], [70.065849, 452432.21875], [72.081306, 159234.203125], [76.040024, 38358.640625], [92.552269, 119738.953125], [97.076401, 34312.566406], [98.060387, 34921.558594], [99.542809, 24486.162109], [107.085907, 27155.587891], [112.087059, 435019.625], [114.10276, 773271.0], [115.086792, 37927.980469], [116.064163, 16113.345703], [116.070732, 726075.4375], [116.078957, 37965.296875], [119.085373, 26444.419922], [121.101242, 52753.484375], [130.097336, 344930.09375], [133.101395, 45543.941406], [135.116577, 23563.169922], [140.081894, 29131.449219], [145.101425, 35125.097656], [147.116882, 73082.0625], [149.13266, 50637.410156], [156.064941, 36084.429688], [158.080887, 84844.710938], [158.092178, 1125329.875], [161.132111, 73329.390625], [163.111664, 33404.585938], [163.147614, 38334.046875], [175.119537, 219096.53125], [175.14769, 31250.617188], [177.127411, 78264.039062], [187.147964, 35435.515625], [189.127136, 31218.546875], [195.584473, 22727.355469], [201.163818, 76019.390625], [203.143082, 23167.425781], [215.180176, 47467.261719], [250.141449, 34267.375], [257.190338, 27030.949219], [321.257538, 53332.601562], [339.268066, 99264.265625], [366.76828, 24899.679688], [414.299957, 32471.693359], [431.325287, 33949.789062], [503.383972, 343645.0], [503.843842, 29249.203125], [528.376709, 29587.759766], [529.364319, 41430.894531], [543.388123, 27373.681641], [547.373108, 773825.125], [547.458191, 30053.205078], [560.422241, 27238.376953], [562.430115, 260215.96875], [588.410034, 128788.546875], [606.42157, 9147889.0], [607.424988, 37941.074219]], "ms2_explained_intensity": 0.388}, {"metadata": {"COMPOUND_NAME": "Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.421000", "EXACTMASS": "605.415", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-24(29(42)43)5-4-14-35-30(33)34/h18-25,28,37-38H,4-17H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H4,33,34,35)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358019", "EXTRACTSCAN": "931", "SCANS": "591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "591", "INCHIAUX": "KWDAIUJCUCYWFK-XHSFCBRLSA-N", "FORMULA": "C32H55N5O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-1600019000-9b71f752c75743c1ea07"}, "peaks": [[52.663639, 2246.443604], [52.666821, 2927.89624], [57.548141, 3112.689941], [60.056358, 13364.366211], [60.818958, 3298.360107], [62.491982, 3528.408691], [67.376068, 8898.085938], [67.380173, 71198.851562], [70.065887, 52807.121094], [72.081467, 23125.982422], [76.040077, 9650.647461], [81.070412, 4078.523438], [84.081413, 9738.984375], [86.908012, 2845.96582], [92.552353, 26270.193359], [93.070587, 6042.278809], [95.085732, 7923.102539], [97.076431, 4475.255371], [98.060097, 4705.407227], [102.055603, 19103.337891], [105.070236, 2997.720215], [107.085823, 7759.355957], [112.087273, 62508.757812], [114.055183, 3406.516846], [114.102837, 104821.945312], [115.086807, 5246.148926], [116.070824, 136598.65625], [116.079048, 7496.782715], [118.086449, 5409.075684], [119.086021, 4229.276855], [121.101517, 14072.935547], [130.086533, 25127.396484], [130.097595, 55126.40625], [133.060623, 7217.96875], [133.101196, 7833.661133], [135.116714, 16041.569336], [140.08136, 5883.341309], [143.086182, 4452.154297], [145.101135, 4983.044434], [147.115326, 18225.578125], [149.132492, 21034.945312], [151.602814, 4975.955566], [151.903549, 3246.196777], [158.080917, 18993.748047], [158.092239, 168921.4375], [158.117874, 6918.228516], [159.117172, 9533.262695], [161.132477, 22331.375], [163.111801, 15330.508789], [163.148026, 10812.644531], [171.11763, 5517.805664], [173.132706, 4760.296387], [175.119232, 93994.570312], [175.147537, 25296.964844], [177.126846, 26931.916016], [183.31604, 3562.533936], [185.133209, 4856.657227], [187.148178, 9030.662109], [189.128174, 7069.268066], [189.1642, 7944.020996], [191.143234, 5766.278809], [199.148224, 6254.277832], [201.163422, 24832.945312], [203.179337, 4478.050293], [211.148422, 11666.103516], [213.163788, 8129.46875], [215.102997, 5266.71582], [215.179199, 18108.609375], [217.158966, 5880.852051], [225.163269, 3913.989746], [227.17952, 4547.327148], [229.158356, 6065.236328], [231.17395, 7261.759277], [238.144745, 4126.553711], [239.180649, 10960.857422], [241.149155, 3603.279541], [241.19133, 4132.835449], [243.174774, 4168.932617], [243.210938, 6584.037109], [252.158295, 5919.801758], [257.19046, 6635.008789], [321.256683, 29646.556641], [339.268524, 32178.103516], [356.255096, 3606.317383], [368.294342, 5056.886719], [369.371002, 4316.210449], [371.400818, 3354.077881], [396.290588, 20254.6875], [414.300385, 18703.529297], [471.323029, 5758.888184], [503.384338, 27484.117188], [529.369019, 10234.826172], [531.388672, 5611.40918], [543.382507, 5949.847656], [547.373352, 68195.851562], [560.405518, 46337.792969], [562.431763, 29865.523438], [588.418274, 26665.396484], [589.390747, 6415.810059], [606.421875, 1423340.5], [607.427124, 7527.88623]], "ms2_explained_intensity": 0.464}, {"metadata": {"COMPOUND_NAME": "Asparagine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "564.367000", "EXACTMASS": "563.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H49N3O7/c1-16(4-7-25(36)32-15-26(37)38)19-5-6-20-27-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(27)34)33-22(28(39)40)14-24(31)35/h16-23,27,33-34H,4-15H2,1-3H3,(H2,31,35)(H,32,36)(H,37,38)(H,39,40)/t16-,17+,18?,19-,20+,21+,22?,23-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358020", "EXTRACTSCAN": "932", "SCANS": "592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "592", "FORMULA": "C30H49N3O7", "INCHIAUX": "RWRSPDBHBRJNHJ-DFZMCHGFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03di-1410090000-2fa598e786d441d1370a"}, "peaks": [[51.507141, 34401.546875], [55.771198, 29159.080078], [58.708569, 68440.132812], [58.817921, 88594.585938], [60.70974, 85620.335938], [60.81918, 212516.34375], [62.707489, 127820.375], [62.711071, 851271.6875], [63.134449, 32022.513672], [68.844391, 28890.863281], [70.065842, 744118.0625], [76.039917, 278817.875], [81.070473, 111311.117188], [81.378281, 34506.675781], [85.065392, 33089.003906], [92.548088, 97572.609375], [92.554428, 154072.125], [93.070389, 105804.460938], [95.086052, 90714.617188], [105.069847, 41986.277344], [107.08593, 179963.140625], [109.101189, 72808.875], [115.080139, 48092.613281], [115.086792, 2435035.0], [116.064346, 52047.433594], [116.070808, 3756831.5], [116.082932, 51433.511719], [119.085823, 109732.632812], [121.101517, 150279.6875], [125.096222, 50019.476562], [131.08548, 59381.480469], [133.061081, 260357.015625], [133.096756, 1080468.25], [135.116791, 209997.171875], [138.945114, 37415.296875], [141.097443, 84253.945312], [145.101425, 73987.9375], [147.11644, 341133.96875], [149.132217, 396231.09375], [149.151611, 37265.886719], [156.065613, 81397.296875], [158.081177, 401027.34375], [159.116745, 210975.953125], [161.096771, 42309.101562], [161.132294, 395416.46875], [163.111664, 247564.046875], [163.147705, 325464.5625], [171.115768, 42953.042969], [173.132492, 83859.304688], [175.111679, 103794.820312], [175.147858, 645305.3125], [175.161316, 60904.703125], [177.12735, 565801.875], [185.132568, 126453.96875], [187.1483, 153755.390625], [189.127472, 144808.0], [189.164062, 158420.59375], [191.143539, 128925.234375], [199.148376, 115376.0625], [201.164047, 512692.8125], [203.143097, 62225.027344], [203.179749, 82882.257812], [210.112305, 40289.289062], [211.147827, 77768.195312], [212.128326, 64769.632812], [213.163956, 108477.242188], [215.179291, 304944.59375], [225.164139, 90684.460938], [227.179077, 99538.5625], [229.15892, 103372.773438], [229.195221, 120444.4375], [231.175079, 70679.570312], [238.143402, 172755.609375], [239.179337, 125379.554688], [241.193481, 49736.027344], [243.174149, 64531.070312], [243.210297, 78493.023438], [252.159317, 223251.25], [257.190186, 120332.484375], [264.159973, 122362.523438], [265.194702, 45050.28125], [278.173492, 38763.148438], [283.367096, 48376.90625], [297.257904, 119887.632812], [304.190399, 39982.328125], [321.256958, 416551.125], [332.220001, 76871.757812], [339.267822, 582907.625], [368.29538, 46340.5], [396.288177, 267485.59375], [414.299866, 555189.5625], [431.327209, 423547.0], [449.339294, 223073.65625], [450.474854, 41300.328125], [454.331818, 77247.507812], [471.3237, 105353.15625], [483.358246, 57342.109375], [489.333435, 92937.15625], [501.367645, 58887.09375], [528.379028, 1295871.125], [529.362976, 1902608.0], [546.391846, 1878236.875], [547.31012, 70909.289062], [547.373596, 4111103.5], [564.400513, 15750029.0], [564.582397, 90119.328125]], "ms2_explained_intensity": 0.4132}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.346000", "EXACTMASS": "564.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O8/c1-16(4-7-24(34)31-15-26(37)38)19-5-6-20-27-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(27)33)32-22(28(39)40)14-25(35)36/h16-23,27,32-33H,4-15H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)(H,39,40)/t16-,17+,18?,19-,20+,21+,22?,23-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358021", "EXTRACTSCAN": "933", "SCANS": "593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "593", "FORMULA": "C30H48N2O8", "INCHIAUX": "SAKCQVKUBGKYFK-DFZMCHGFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-02u0-1941240000-56f722d30b78437f5576"}, "peaks": [[62.816101, 264055.125], [62.822121, 54886.582031], [74.023987, 87274.859375], [76.040047, 476205.65625], [79.50119, 31684.675781], [81.070007, 129420.890625], [83.085899, 45359.9375], [85.065163, 47600.128906], [87.055389, 106438.40625], [88.039864, 296760.71875], [91.054558, 60901.070312], [92.549629, 227182.40625], [93.069969, 118184.8125], [95.085922, 160461.953125], [105.069687, 78526.875], [107.085693, 246943.109375], [109.101082, 141501.640625], [110.882858, 27599.283203], [115.086281, 52230.230469], [116.034477, 360787.4375], [116.070763, 170938.578125], [117.073097, 46741.414062], [119.085022, 126743.070312], [121.101089, 277275.0], [121.916008, 31123.21875], [123.11673, 67929.046875], [125.095581, 37338.441406], [125.568123, 27922.941406], [131.0849, 35123.871094], [133.060715, 1096092.75], [133.101639, 256700.65625], [134.044739, 2358654.5], [134.054749, 42510.039062], [134.064148, 151698.890625], [134.080185, 37008.105469], [135.116852, 473460.6875], [137.095383, 43743.191406], [143.08493, 35165.699219], [145.101852, 153041.0625], [147.105896, 39955.78125], [147.116714, 562836.0], [149.095352, 72409.5], [149.132355, 606061.0625], [150.135071, 37839.300781], [151.11087, 72144.796875], [155.085251, 49526.726562], [156.064682, 158245.296875], [158.08107, 1007081.8125], [159.116714, 273906.40625], [161.132294, 674706.25], [163.111526, 382723.65625], [163.147781, 316513.96875], [165.126892, 29563.857422], [172.095276, 97785.304688], [173.132584, 195838.125], [175.111786, 168594.5625], [175.148026, 826857.875], [177.127029, 507251.46875], [177.161896, 59172.15625], [183.115524, 51304.167969], [184.096283, 60044.796875], [185.132446, 177295.359375], [186.11293, 39464.769531], [187.148224, 204757.34375], [189.127441, 309029.40625], [189.163757, 386837.1875], [191.14296, 195392.078125], [197.131195, 85123.28125], [198.111664, 51619.101562], [199.147659, 141675.09375], [201.145554, 53612.890625], [201.163483, 973535.875], [203.142883, 188958.515625], [203.177979, 115769.140625], [205.158951, 33193.125], [210.111603, 57890.664062], [211.14743, 257547.453125], [212.126862, 126825.882812], [213.16301, 172064.21875], [215.141556, 93105.84375], [215.179184, 631110.9375], [217.158661, 139683.296875], [217.194, 80841.101562], [224.126923, 108869.820312], [225.162125, 131745.59375], [226.142029, 114454.148438], [227.178009, 120430.195312], [229.158691, 230965.0], [229.194305, 195109.953125], [231.172485, 103240.289062], [233.18956, 33694.574219], [238.143753, 348893.34375], [238.192383, 32515.09375], [239.144226, 40852.402344], [239.179016, 185628.421875], [240.157578, 69780.179688], [241.193466, 93183.625], [243.172424, 127632.625], [243.210205, 200657.515625], [250.144089, 144192.625], [252.159485, 302369.3125], [255.20842, 34215.625], [257.189972, 267449.0], [264.159729, 227540.421875], [265.193756, 67141.320312], [266.175507, 172463.90625], [271.204559, 42101.78125], [278.17392, 86166.898438], [280.18866, 53956.867188], [283.204468, 38560.578125], [292.188354, 118701.15625], [293.224701, 42004.667969], [295.240112, 63705.144531], [297.2547, 95598.710938], [304.188721, 136761.40625], [306.203217, 53044.359375], [308.218475, 33187.855469], [311.271637, 47118.0], [318.204926, 65329.882812], [320.218933, 83216.546875], [321.257385, 825573.625], [322.260101, 72933.046875], [332.221191, 199701.234375], [339.267944, 1375334.625], [340.26889, 90861.539062], [368.292297, 38620.222656], [396.286774, 62793.371094], [414.299866, 3244201.25], [414.351898, 81857.539062], [415.299225, 126912.507812], [505.879028, 36462.882812], [526.771118, 34325.023438], [547.258972, 43048.355469], [547.335022, 717460.875], [565.343567, 5398284.5], [565.504395, 54058.042969], [565.526428, 55327.636719]], "ms2_explained_intensity": 0.8135}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.349000", "EXACTMASS": "564.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O8/c1-16(4-7-24(34)31-15-26(37)38)19-5-6-20-27-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(27)33)32-22(28(39)40)14-25(35)36/h16-23,27,32-33H,4-15H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)(H,39,40)/t16-,17+,18?,19-,20+,21+,22?,23-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358022", "EXTRACTSCAN": "934", "SCANS": "594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "594", "FORMULA": "C30H48N2O8", "INCHIAUX": "SAKCQVKUBGKYFK-DFZMCHGFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-014i-1720090000-5968e16d3e25bcfedb97"}, "peaks": [[58.34375, 6554.341309], [58.820179, 24147.802734], [58.92955, 32533.419922], [60.818481, 6672.920898], [60.821411, 31392.169922], [60.927391, 16006.71582], [60.93071, 66347.023438], [62.813351, 7798.88916], [62.815731, 21833.765625], [62.81884, 45824.8125], [62.822529, 263666.65625], [67.054764, 9570.568359], [69.070503, 8070.166504], [70.06208, 12027.393555], [70.065849, 243903.796875], [71.069122, 27934.791016], [72.918877, 7099.524414], [76.040009, 139388.546875], [81.070511, 53993.921875], [83.086304, 9874.828125], [85.065376, 9891.633789], [85.366531, 6936.089844], [86.31385, 7867.447266], [86.881706, 6630.409668], [88.03994, 30250.097656], [92.548752, 24046.367188], [92.555153, 23581.626953], [93.070297, 33454.09375], [95.086037, 56524.65625], [96.089607, 9007.660156], [97.076462, 10174.083008], [99.621819, 7704.77002], [101.897697, 7097.965332], [105.070419, 31780.777344], [106.073341, 8555.558594], [107.085762, 68129.0625], [109.101349, 39880.023438], [112.075577, 10691.957031], [114.054901, 13426.337891], [115.0868, 728720.625], [116.034309, 21078.757812], [116.070824, 1236665.625], [116.08445, 14299.536133], [116.089813, 127975.546875], [117.067551, 10986.910156], [117.074257, 210719.921875], [118.274483, 7047.170898], [119.085426, 50700.269531], [120.065613, 9163.730469], [120.089127, 15739.441406], [121.101128, 92548.625], [122.104584, 11586.532227], [123.11702, 16568.724609], [125.096184, 22595.277344], [130.0504, 10861.048828], [131.08493, 18524.925781], [133.06076, 80445.828125], [133.096802, 289238.3125], [134.044693, 141354.71875], [134.065125, 12490.751953], [134.100357, 63851.957031], [134.842896, 8435.268555], [135.116776, 100075.679688], [136.120285, 33480.050781], [137.096313, 10287.395508], [141.348511, 15461.62793], [145.101028, 35724.421875], [146.104538, 16077.708008], [147.116684, 117558.632812], [148.120438, 29102.96875], [149.09584, 12386.209961], [149.132401, 135670.859375], [150.135895, 45757.535156], [151.111877, 15549.500977], [155.084702, 8295.351562], [156.065582, 35312.789062], [157.101273, 26279.029297], [158.081085, 207960.6875], [159.084747, 31030.951172], [159.11673, 78989.625], [160.120087, 27365.503906], [161.132309, 150212.421875], [162.135468, 59909.605469], [163.111481, 88390.085938], [163.148041, 72045.742188], [164.115356, 35559.25], [164.150864, 37203.394531], [165.127777, 12687.325195], [169.100861, 10195.785156], [171.116531, 16112.489258], [172.097305, 15209.857422], [173.132523, 45754.207031], [175.111298, 54036.222656], [175.147934, 158802.859375], [176.114853, 17981.482422], [176.151398, 87817.476562], [177.112793, 5859.874512], [177.127106, 185626.34375], [177.1642, 17882.804688], [177.375015, 9182.147461], [178.130539, 76086.453125], [181.791992, 8584.329102], [183.116837, 19469.279297], [184.096375, 8945.563477], [185.132416, 48635.410156], [186.112564, 8869.348633], [186.136627, 14449.274414], [187.112869, 10453.018555], [187.148132, 50789.289062], [188.151505, 22573.574219], [189.127335, 66773.335938], [189.143524, 8604.084961], [189.148743, 7842.538574], [189.163254, 49326.46875], [190.130936, 29623.699219], [190.166565, 18697.378906], [191.142975, 47667.347656], [192.146286, 22309.728516], [198.135803, 10464.246094], [199.147507, 42352.472656], [200.151962, 19137.832031], [201.163589, 154220.765625], [202.166534, 79940.179688], [203.14325, 30595.005859], [203.180176, 24121.457031], [204.146011, 10510.00293], [204.183548, 13859.197266], [205.158279, 10062.195312], [209.133011, 9918.264648], [210.112778, 12835.71875], [211.148102, 45832.949219], [212.130936, 13576.365234], [212.151535, 32642.275391], [213.1633, 42727.046875], [214.166702, 28922.808594], [215.178833, 82625.375], [216.18222, 59677.78125], [217.158707, 25811.789062], [223.14769, 8727.889648], [225.164062, 30947.371094], [226.144333, 12133.22168], [226.166382, 18731.320312], [227.14505, 16062.161133], [227.179459, 29970.40625], [228.182816, 10497.708984], [229.158203, 42872.535156], [229.196075, 34546.859375], [230.162109, 32472.917969], [230.198441, 18412.599609], [231.17308, 19744.664062], [232.179352, 9272.788086], [238.143646, 56575.441406], [239.146942, 23419.212891], [239.179413, 34449.617188], [239.909714, 7815.912109], [240.18277, 27717.542969], [241.159561, 8296.300781], [241.195023, 22595.943359], [242.198074, 12782.5], [243.174255, 28944.115234], [243.21077, 18274.845703], [244.177261, 13846.077148], [244.214935, 20177.523438], [245.190598, 9865.733398], [250.144409, 28186.255859], [251.147064, 17893.941406], [252.158829, 62478.109375], [253.162537, 29356.742188], [253.193695, 11821.481445], [255.211563, 11420.430664], [257.190063, 40040.75], [258.193726, 39674.921875], [264.158844, 42671.875], [265.1633, 15191.878906], [265.194763, 9243.073242], [266.174042, 12754.941406], [267.178741, 12804.683594], [278.175476, 14101.183594], [284.206329, 12148.993164], [292.18985, 14037.208008], [295.241394, 12264.953125], [296.246429, 14210.899414], [297.256531, 13053.075195], [298.261139, 27772.404297], [304.190002, 10977.583984], [306.20755, 7984.586426], [312.241119, 9650.796875], [312.274323, 10957.016602], [318.202423, 9555.998047], [321.257111, 92134.367188], [322.261017, 118529.78125], [332.220947, 15220.229492], [333.224213, 20923.816406], [335.238464, 15177.078125], [337.253296, 29971.640625], [339.267181, 126124.265625], [340.271729, 189722.46875], [362.238495, 13530.109375], [369.296783, 12900.289062], [397.293152, 57636.445312], [410.272034, 10400.892578], [412.28476, 30815.867188], [414.299683, 119917.742188], [415.303253, 139991.703125], [428.280121, 11648.743164], [431.327881, 24031.34375], [432.330322, 93116.570312], [449.336334, 12635.384766], [450.343567, 24382.853516], [455.333557, 14463.782227], [472.325958, 24900.390625], [473.347656, 15242.402344], [484.361755, 18191.837891], [490.336578, 57938.9375], [502.372162, 17433.320312], [529.316284, 14140.40625], [529.382324, 399493.03125], [530.302063, 8687.625], [530.366272, 626736.6875], [547.398254, 525867.1875], [548.204163, 11275.598633], [548.377014, 1261856.625], [565.116455, 11312.22168], [565.406616, 4621570.5], [565.550232, 23440.050781], [565.586243, 30319.501953], [565.639893, 13698.677734]], "ms2_explained_intensity": 0.4854}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.348000", "EXACTMASS": "564.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O8/c1-16(4-7-24(34)31-15-26(37)38)19-5-6-20-27-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(27)33)32-22(28(39)40)14-25(35)36/h16-23,27,32-33H,4-15H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)(H,39,40)/t16-,17+,18?,19-,20+,21+,22?,23-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358023", "EXTRACTSCAN": "935", "SCANS": "595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "595", "FORMULA": "C30H48N2O8", "INCHIAUX": "SAKCQVKUBGKYFK-DFZMCHGFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-014j-1941160000-bdbae4a1b8ad41973a90"}, "peaks": [[55.019249, 12374.767578], [60.177959, 14258.597656], [60.81506, 90839.078125], [62.816269, 172001.5], [63.433681, 12116.914062], [74.0242, 39415.890625], [76.036293, 15930.783203], [76.040047, 243368.5], [81.070389, 71353.25], [83.086189, 24437.869141], [84.985733, 14274.78125], [85.064949, 20617.923828], [88.039742, 134684.359375], [92.548767, 40100.652344], [92.554749, 32701.542969], [93.070213, 69791.140625], [95.085983, 142226.546875], [105.070168, 50462.8125], [107.086014, 122347.59375], [108.532303, 13664.088867], [109.101288, 64977.085938], [111.079811, 20496.693359], [116.034477, 187010.53125], [116.070343, 26136.667969], [119.085617, 95381.632812], [121.101212, 158960.421875], [123.11657, 44526.765625], [125.096443, 22968.8125], [131.085312, 44058.050781], [133.060486, 30377.726562], [133.101028, 151431.875], [134.034271, 37078.96875], [134.044724, 1160095.375], [134.05275, 15239.820312], [134.055511, 18247.800781], [134.081161, 51195.53125], [135.116714, 230563.046875], [137.095886, 23761.259766], [138.091339, 14068.435547], [139.843552, 16801.103516], [143.08577, 20486.595703], [145.101074, 109038.976562], [147.116745, 281859.84375], [149.095627, 25810.953125], [149.121048, 26666.880859], [149.132339, 360287.375], [151.111145, 36287.355469], [155.084946, 16275.879883], [156.065216, 66031.304688], [157.10051, 25894.015625], [158.080902, 455054.5], [158.533752, 14355.580078], [159.116547, 208106.359375], [161.132355, 361586.6875], [163.111588, 207794.828125], [163.147797, 208470.140625], [165.126755, 45382.25], [169.101608, 16091.870117], [171.11647, 53330.148438], [172.096222, 45942.488281], [173.132324, 96317.820312], [175.112442, 89866.460938], [175.147873, 530497.5], [177.127213, 377943.65625], [177.163177, 28280.3125], [179.288116, 15333.270508], [180.442001, 17145.283203], [183.115891, 36029.410156], [184.095917, 32232.933594], [185.132309, 89346.414062], [186.111145, 21218.046875], [187.110992, 15482.681641], [187.147247, 73519.382812], [189.127045, 128394.734375], [189.163528, 133071.59375], [191.14296, 103765.34375], [197.13208, 42514.660156], [198.11351, 35699.574219], [199.148178, 102804.421875], [200.128174, 20447.564453], [201.163544, 485961.6875], [203.142624, 87672.492188], [203.179031, 56710.015625], [205.158096, 34828.789062], [211.148148, 107620.195312], [212.127167, 46531.636719], [213.163651, 83645.296875], [215.144623, 26362.5], [215.179062, 286616.21875], [217.157898, 61053.714844], [217.193695, 42829.394531], [224.127411, 40002.542969], [225.163254, 72495.804688], [226.143768, 29005.845703], [227.178101, 73748.109375], [229.15921, 133341.265625], [229.193314, 81808.929688], [231.174103, 54272.625], [238.143494, 183862.609375], [239.179367, 99310.265625], [240.159088, 36052.140625], [241.195068, 38676.816406], [243.173355, 68957.054688], [243.210953, 78378.070312], [245.189331, 34127.867188], [250.143234, 61534.921875], [251.179245, 32498.673828], [252.158997, 141104.90625], [253.19339, 33766.347656], [257.190033, 112841.859375], [264.158386, 89809.726562], [265.194885, 42514.957031], [266.173798, 71112.609375], [278.174011, 55704.996094], [283.203613, 23253.277344], [292.190094, 67583.976562], [295.241974, 24908.914062], [297.25647, 59812.980469], [304.189758, 43109.570312], [306.204407, 37683.246094], [311.270813, 29210.626953], [318.205231, 33333.15625], [320.22171, 27375.6875], [321.257111, 403608.5], [332.219971, 80630.40625], [339.267792, 654672.6875], [358.233948, 18492.240234], [374.331757, 18233.341797], [396.288879, 22337.207031], [414.299866, 1034014.25], [414.345093, 12325.486328], [415.302795, 18938.046875], [472.305176, 23627.439453], [547.247803, 18234.738281], [547.336792, 1701161.875], [565.346313, 3135045.75]], "ms2_explained_intensity": 0.8029}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.364000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358024", "EXTRACTSCAN": "936", "SCANS": "596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "596", "FORMULA": "C31H50N2O8", "INCHIAUX": "GYAHIBHXBPHEQP-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-1931070000-dab6d3d9c11c437d04c4"}, "peaks": [[51.064949, 3430.834717], [59.261581, 4697.244629], [64.373756, 70904.398438], [64.379639, 10275.130859], [67.054657, 4440.837402], [67.573677, 3632.359375], [68.407303, 3398.085938], [74.060738, 34942.789062], [76.040001, 56662.347656], [76.440201, 3289.03833], [81.070572, 23342.439453], [82.82164, 4037.598877], [83.085854, 8579.244141], [84.044579, 16736.3125], [84.049408, 4342.390137], [84.081253, 9411.010742], [85.064903, 6042.703613], [86.096802, 4985.267578], [87.683723, 3589.560303], [90.037247, 13425.144531], [92.552673, 20932.607422], [93.069992, 15269.93457], [95.086037, 29598.908203], [102.055252, 64525.078125], [105.069778, 12547.59375], [106.491043, 4019.739502], [107.085793, 31459.328125], [109.101158, 15447.245117], [111.836884, 3809.241455], [118.031807, 6368.353516], [119.085419, 18327.011719], [120.065628, 175008.125], [120.074257, 8324.923828], [121.101288, 33731.007812], [123.080254, 6807.974121], [123.116287, 7355.11377], [125.096046, 6171.337891], [130.049911, 83450.609375], [130.064529, 7234.091309], [130.086243, 36628.304688], [131.085434, 5400.234375], [132.047668, 10872.551758], [132.101318, 11499.853516], [133.101074, 34625.910156], [135.116623, 47878.386719], [144.837982, 5902.644531], [145.100967, 21711.994141], [147.076279, 32290.800781], [147.116684, 70587.671875], [148.060272, 350665.3125], [148.072311, 10317.27832], [148.078156, 8877.209961], [149.095688, 9498.136719], [149.132324, 62279.3125], [150.058121, 36203.265625], [151.111237, 8507.268555], [156.065277, 19957.177734], [156.076248, 5252.94043], [157.100494, 13209.59082], [158.08107, 101522.789062], [159.116943, 34513.140625], [161.132278, 77543.03125], [163.111572, 44718.574219], [163.147995, 36715.738281], [169.099457, 4184.524414], [171.116348, 9654.291016], [171.272415, 3967.78418], [172.09552, 10780.791016], [173.09552, 4389.197266], [173.132126, 28027.947266], [174.216385, 4037.989746], [175.112076, 24350.166016], [175.134048, 5513.800293], [175.14798, 100739.492188], [177.11293, 5491.170898], [177.127121, 68395.460938], [180.389282, 3860.543701], [183.116135, 7948.274902], [184.096039, 5710.762695], [185.132324, 23611.710938], [187.148026, 22322.181641], [189.127319, 33999.503906], [189.163437, 31889.707031], [191.142395, 20374.050781], [197.131439, 11789.527344], [199.147034, 25232.191406], [201.145447, 5344.412109], [201.16362, 111874.789062], [203.142242, 20099.238281], [203.17894, 13591.712891], [209.131256, 12249.826172], [210.111328, 7283.152832], [211.147171, 31104.427734], [212.127274, 16906.269531], [213.163101, 28545.863281], [215.143112, 8339.470703], [215.178909, 55443.953125], [217.158691, 18943.203125], [217.195602, 8150.583496], [223.14743, 6544.325195], [224.127121, 10052.042969], [225.162216, 17899.369141], [226.143021, 6070.521973], [227.142975, 9486.763672], [227.178909, 18884.712891], [229.159332, 22707.318359], [229.193634, 15890.15918], [231.173798, 11372.366211], [237.162796, 7670.751465], [238.143372, 38116.515625], [239.178482, 16857.636719], [241.194199, 10752.080078], [243.173676, 18049.607422], [243.210236, 23560.183594], [245.188995, 4770.410156], [250.141953, 13353.692383], [252.159653, 27644.085938], [253.194092, 6657.30957], [255.210449, 6007.187012], [257.190033, 30582.695312], [264.15799, 15586.629883], [265.194397, 6751.44043], [266.17337, 16830.132812], [271.201416, 5222.927734], [278.174164, 11059.044922], [279.21109, 4655.415039], [292.18927, 9492.825195], [295.239746, 7158.960938], [297.25592, 12992.161133], [304.188904, 10470.311523], [306.204529, 6823.880859], [313.963745, 4142.068359], [318.207092, 6990.753418], [319.240265, 10339.164062], [321.257324, 68269.539062], [332.219879, 14987.514648], [337.250977, 21743.550781], [339.267731, 117723.890625], [340.272217, 8269.208008], [358.236237, 5009.705078], [396.288208, 5058.227051], [412.281555, 18372.183594], [414.299774, 157068.671875], [415.304901, 5700.846191], [468.316223, 6909.744629], [486.32843, 8586.84375], [489.331299, 6172.905762], [504.332855, 11817.686523], [526.422791, 24128.275391], [533.358337, 109576.53125], [535.377197, 8657.092773], [543.351501, 15003.811523], [561.331787, 91332.9375], [561.403442, 21419.691406], [578.875, 6444.141602], [579.361084, 1450885.875], [579.554016, 14406.458008]], "ms2_explained_intensity": 0.6667}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.364000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358025", "EXTRACTSCAN": "937", "SCANS": "597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "597", "FORMULA": "C31H50N2O8", "INCHIAUX": "GYAHIBHXBPHEQP-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1953500000-2b9e44d3ace56eabf334"}, "peaks": [[54.99939, 6305.133789], [59.12534, 5995.799316], [67.054947, 7593.69043], [68.501701, 5906.426758], [69.070312, 7136.979492], [74.024307, 11429.951172], [74.096848, 19113.197266], [76.040024, 313640.8125], [76.044083, 10672.222656], [79.054543, 10364.166992], [81.07058, 56013.164062], [83.085876, 11780.347656], [85.065376, 67488.015625], [90.037376, 10637.140625], [91.05455, 16375.935547], [92.551552, 43199.699219], [93.070328, 44603.378906], [95.085777, 75153.21875], [100.075668, 8136.911133], [102.018578, 18878.601562], [102.055313, 156662.640625], [103.572929, 11955.485352], [105.07019, 50782.417969], [107.085739, 101681.226562], [109.064659, 7007.512695], [109.10141, 88018.429688], [111.080742, 13398.482422], [112.07579, 12099.058594], [117.069191, 7583.375488], [119.085693, 86534.492188], [121.101303, 152648.96875], [123.080063, 9526.704102], [123.116837, 33818.832031], [125.095787, 29461.158203], [129.069626, 6744.401367], [130.04982, 90423.359375], [131.085297, 40482.855469], [132.046753, 12233.451172], [133.101181, 131515.78125], [135.116684, 184964.8125], [137.095703, 31985.228516], [137.131638, 11168.139648], [138.090698, 7872.943848], [138.685272, 6515.621582], [143.085251, 15748.165039], [145.101028, 89920.117188], [147.116608, 218128.46875], [148.060242, 261555.328125], [148.072174, 10896.702148], [149.095383, 21256.431641], [149.132401, 288035.8125], [150.057724, 10420.209961], [151.111389, 40239.859375], [152.107697, 7292.0], [155.084747, 11322.917969], [156.065353, 38322.308594], [156.137817, 38399.742188], [157.100922, 44626.308594], [158.067551, 10345.651367], [158.081055, 419977.1875], [158.091629, 4605.213867], [158.094666, 13348.649414], [159.1035, 8529.625], [159.116653, 150131.484375], [161.095947, 11407.646484], [161.132217, 285744.40625], [163.111481, 114508.953125], [163.147919, 98118.835938], [164.073685, 6951.687012], [165.126938, 21667.705078], [166.086288, 11258.518555], [166.122253, 11938.485352], [169.101013, 22507.722656], [171.116287, 45733.445312], [172.096985, 53868.820312], [173.132385, 88352.695312], [175.111969, 53517.273438], [175.147934, 312195.5], [177.127274, 186596.8125], [177.163177, 24857.150391], [179.143707, 7127.043457], [183.116638, 20767.777344], [184.097122, 26514.933594], [185.132492, 89413.203125], [186.112518, 22994.253906], [187.147934, 121955.953125], [188.070526, 61908.796875], [189.127731, 72493.429688], [189.147552, 13337.584961], [189.163574, 175264.09375], [191.143173, 60916.566406], [197.131699, 27825.386719], [198.111938, 26895.226562], [199.147797, 87586.859375], [200.127686, 19197.625], [201.163635, 334323.65625], [203.143021, 62347.367188], [203.179398, 81276.929688], [205.097046, 27283.064453], [205.1586, 26923.224609], [209.132751, 10385.480469], [210.111481, 18342.898438], [211.148056, 131915.921875], [212.127686, 81118.023438], [213.163605, 130681.585938], [214.142258, 9377.511719], [215.144318, 19857.724609], [215.17923, 376504.28125], [217.158569, 74882.59375], [217.194046, 43917.132812], [219.17392, 10929.458008], [224.127213, 46536.726562], [225.163574, 78736.453125], [226.143143, 53120.234375], [227.178802, 79938.007812], [229.158875, 139630.734375], [229.194244, 99132.234375], [231.173508, 55354.121094], [236.127167, 10786.735352], [237.162964, 12942.896484], [238.143539, 130135.921875], [238.215347, 8021.319824], [239.179825, 57117.011719], [240.1595, 16877.115234], [241.194763, 60682.652344], [243.174316, 90932.546875], [243.210129, 100197.179688], [245.189865, 21253.130859], [250.142731, 29046.150391], [251.179031, 29124.269531], [252.158722, 112159.132812], [253.193771, 19779.615234], [255.210815, 18432.871094], [257.189545, 60649.617188], [257.213898, 8081.59375], [257.22641, 9522.949219], [264.15921, 77308.578125], [265.194519, 43085.484375], [266.174988, 54347.839844], [267.209808, 9692.325195], [269.190338, 9090.069336], [269.225555, 15712.276367], [271.207916, 8139.912598], [278.175323, 37710.464844], [279.209473, 23595.916016], [280.190582, 22192.091797], [281.22522, 16928.060547], [283.204163, 23162.841797], [292.190918, 44262.585938], [293.226562, 12833.967773], [294.205902, 16409.376953], [295.242004, 31197.199219], [297.256622, 47995.339844], [304.190247, 65960.460938], [306.205627, 29478.736328], [311.237732, 8774.595703], [311.273102, 25340.939453], [318.205811, 49206.503906], [320.2211, 16774.921875], [321.217773, 16004.271484], [321.229004, 12336.175781], [321.257141, 618371.875], [321.313507, 9621.311523], [332.220581, 40040.496094], [339.267792, 1036561.25], [357.277924, 42056.214844], [372.25293, 8955.730469], [396.290161, 24860.357422], [412.357819, 35030.136719], [414.299774, 2701065.75], [430.367737, 40374.257812], [432.310272, 234745.15625], [454.352966, 14094.43457], [515.314758, 11506.407227], [526.425659, 9544.236328], [538.404602, 10698.380859], [542.915894, 8910.879883], [543.340881, 12902.624023], [544.314453, 10952.154297], [544.430176, 8609.410156], [561.348022, 19171.490234], [579.424805, 149642.609375], [593.935303, 7931.936035]], "ms2_explained_intensity": 0.9753}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.363000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358026", "EXTRACTSCAN": "938", "SCANS": "598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "598", "FORMULA": "C31H50N2O8", "INCHIAUX": "GYAHIBHXBPHEQP-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1963600000-f090f2124e37fdcdfb34"}, "peaks": [[50.330318, 4449.393066], [55.052078, 3087.202393], [55.055019, 7092.553223], [60.372551, 4561.388672], [64.375076, 5556.062012], [65.454178, 3380.689941], [65.882347, 3287.118896], [67.054733, 11368.533203], [69.070419, 7187.570312], [74.023933, 4352.189941], [74.096893, 5432.317383], [75.546349, 3762.581299], [76.03997, 253461.296875], [79.054367, 11149.433594], [80.027473, 3456.215332], [81.066299, 4747.32373], [81.070457, 54240.027344], [83.085793, 13172.097656], [85.065361, 57510.511719], [86.096443, 4535.502441], [91.054733, 9495.62207], [92.552696, 20639.636719], [93.070374, 35796.8125], [94.653351, 3969.164551], [95.080307, 5701.285645], [95.085953, 66770.84375], [97.100983, 4374.514648], [99.080513, 6129.166504], [102.018417, 13476.754883], [102.055313, 131771.140625], [103.573059, 8378.043945], [105.070312, 43708.59375], [106.065109, 6646.86084], [107.085716, 87804.265625], [108.572113, 4027.418457], [109.101357, 63841.023438], [111.080383, 8214.972656], [112.075897, 9847.492188], [114.054893, 5928.468262], [116.070343, 4957.186035], [116.580467, 4157.150391], [117.069267, 6471.625977], [119.077698, 6836.029785], [119.085617, 70770.1875], [121.101288, 117789.273438], [123.080093, 11174.467773], [123.116867, 29605.080078], [125.095932, 25804.074219], [126.091171, 8181.925293], [130.049866, 64145.859375], [130.064651, 11021.287109], [130.085754, 11491.977539], [131.085541, 34989.390625], [132.080582, 23131.527344], [132.101334, 16583.113281], [133.091599, 6176.874023], [133.10112, 104239.101562], [135.080109, 7152.342285], [135.106323, 6279.359375], [135.116714, 170403.375], [137.096069, 27571.099609], [137.132233, 7701.797363], [138.090744, 6359.540039], [139.111053, 6263.941406], [140.069855, 4557.366211], [143.084869, 12486.232422], [145.101105, 64728.863281], [146.059341, 5751.878418], [147.116653, 176265.953125], [147.128464, 6367.881836], [148.060226, 177870.828125], [148.072159, 7881.987793], [149.095703, 20685.927734], [149.132339, 187699.71875], [149.14447, 8126.145996], [151.111664, 42284.867188], [152.106339, 8109.635254], [154.326553, 4331.109863], [155.085236, 9914.844727], [156.065567, 38628.613281], [156.13797, 4674.045898], [157.101044, 24833.277344], [158.080978, 383836.59375], [158.093307, 8902.50293], [158.53511, 4374.76123], [159.116592, 119768.234375], [161.096024, 6322.842285], [161.132233, 259826.90625], [163.111496, 112011.195312], [163.147873, 81031.15625], [165.127884, 6906.587891], [166.122223, 12034.500977], [169.100891, 18742.039062], [170.095795, 4967.653809], [171.116104, 32053.302734], [172.096481, 40277.519531], [173.132004, 65042.328125], [175.112, 43286.910156], [175.147873, 283766.34375], [175.161102, 5805.181152], [177.127167, 146929.21875], [177.163345, 18469.835938], [179.143402, 4506.019531], [183.116272, 17980.337891], [184.096313, 17155.822266], [185.132309, 79935.726562], [186.11232, 21620.273438], [187.111221, 6349.144043], [187.147888, 86996.898438], [188.069839, 29401.123047], [189.127426, 67668.460938], [189.144623, 7909.728516], [189.163467, 179905.9375], [191.142868, 49989.261719], [193.15892, 7538.521973], [197.131973, 30962.332031], [198.111603, 28165.945312], [199.147797, 71082.273438], [200.127594, 7734.366211], [201.125946, 4631.41748], [201.132568, 7102.674805], [201.163513, 431407.40625], [201.17865, 4622.454102], [203.14296, 51283.058594], [203.179184, 66924.375], [205.09668, 7061.023926], [205.158203, 17910.636719], [209.131729, 8060.605957], [210.11174, 14310.71875], [211.147766, 121452.726562], [212.127548, 68662.03125], [213.163559, 87270.84375], [214.144226, 5419.749023], [215.142975, 15971.918945], [215.179092, 339678.90625], [215.209625, 6221.880859], [217.158539, 44115.402344], [217.19397, 30132.998047], [219.172958, 9933.053711], [223.148941, 5311.178711], [224.127914, 36232.007812], [225.163696, 63074.304688], [225.184525, 7674.096191], [226.143204, 41527.871094], [227.179214, 73823.203125], [229.158493, 98131.734375], [229.194199, 79030.1875], [231.174301, 47700.410156], [236.129013, 7570.29834], [237.163467, 10912.84668], [238.14328, 136912.90625], [238.167252, 7763.436035], [239.179092, 70280.703125], [240.158417, 20076.869141], [241.194992, 55625.621094], [241.942734, 4698.569336], [243.17424, 57222.910156], [243.210083, 81155.757812], [245.189957, 20720.017578], [250.142563, 37315.382812], [251.178482, 21446.876953], [252.159454, 96812.539062], [253.19458, 20832.044922], [254.177521, 6900.528809], [254.200912, 20656.439453], [255.172836, 8247.049805], [255.210754, 23363.958984], [257.189484, 79718.367188], [257.226288, 6262.039551], [264.158783, 64049.078125], [265.194977, 46334.664062], [266.17511, 44527.398438], [267.210327, 9226.674805], [268.188385, 4947.937012], [271.205139, 5061.132324], [278.174622, 39980.582031], [279.210754, 20677.707031], [280.189026, 24998.589844], [281.22644, 9864.18457], [283.205383, 15414.105469], [285.220886, 4689.183594], [285.257111, 7035.244629], [292.189911, 37713.347656], [293.224579, 12230.897461], [294.205505, 9329.136719], [295.241638, 21921.216797], [297.220917, 13255.426758], [297.257141, 54283.507812], [304.189636, 56418.980469], [306.205719, 32931.800781], [308.221283, 9139.43457], [311.236511, 15003.644531], [311.273621, 20513.044922], [318.204163, 31761.765625], [319.051666, 4276.108398], [320.220093, 11163.549805], [321.257111, 504502.90625], [332.221283, 50380.515625], [337.253204, 5931.250977], [339.26767, 824694.375], [357.279755, 7108.841797], [358.236694, 6398.560059], [361.248444, 4385.963867], [362.255554, 15016.207031], [368.295502, 7881.392578], [372.252502, 6069.019043], [380.266083, 8085.488281], [396.287354, 28291.695312], [412.356659, 16331.924805], [414.185028, 17209.835938], [414.299652, 2673074.5], [427.301208, 10266.732422], [430.297638, 5421.683105], [432.309906, 95431.71875], [437.288391, 26442.785156], [442.38562, 5126.286621], [455.298218, 27656.474609], [468.325287, 13991.064453], [473.308472, 24627.982422], [486.33783, 6302.63623], [543.35675, 57225.132812], [561.370728, 25394.927734], [579.369751, 53555.324219]], "ms2_explained_intensity": 0.9751}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "579.365000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358027", "EXTRACTSCAN": "939", "SCANS": "599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "599", "FORMULA": "C31H50N2O8", "INCHIAUX": "GYAHIBHXBPHEQP-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00kf-1956630000-aace5e76b1eb81dc838c"}, "peaks": [[53.629509, 3312.375], [55.255692, 3133.505615], [57.25668, 12118.47168], [58.506031, 2963.120361], [60.37505, 3190.569336], [64.371246, 5338.199707], [64.377441, 4274.189453], [67.874451, 3355.057617], [68.589897, 3917.961914], [74.060272, 3405.657227], [76.040001, 64220.957031], [80.693039, 3339.775635], [81.070541, 11800.306641], [85.065353, 8160.251465], [90.037643, 6430.047852], [91.054451, 4608.359375], [92.553741, 18063.326172], [93.070259, 13984.90918], [95.085854, 17866.257812], [100.075333, 4253.407227], [102.055252, 6167.501953], [104.070663, 12677.289062], [105.070061, 17142.259766], [107.085953, 20844.783203], [109.101402, 14551.052734], [112.039413, 6504.149902], [112.07592, 21015.517578], [114.055321, 10223.737305], [117.070312, 4668.035156], [118.032059, 5287.228516], [119.085571, 23628.408203], [120.066299, 3876.298828], [121.101303, 28162.207031], [123.080566, 5534.084473], [123.116913, 10246.242188], [125.095932, 12360.050781], [129.069763, 3503.122559], [130.050278, 5048.53125], [130.086548, 19481.955078], [131.08548, 11550.299805], [132.047058, 4712.25], [133.101135, 44935.183594], [135.080551, 5724.571289], [135.116913, 27973.332031], [137.096115, 9235.457031], [143.085556, 11839.522461], [145.101288, 36350.007812], [147.116852, 62482.253906], [148.042831, 7830.530762], [148.060379, 5801.169922], [149.096481, 9352.307617], [149.132507, 23960.283203], [150.058029, 32772.421875], [151.111755, 7942.779297], [153.127121, 3932.86084], [155.08551, 9774.822266], [156.065781, 20089.705078], [156.076508, 3635.917725], [157.100937, 25506.748047], [158.080963, 90495.40625], [159.116776, 78793.328125], [161.096008, 12396.895508], [161.132233, 78625.96875], [163.111465, 27770.507812], [163.148331, 7787.91748], [165.126312, 5259.820312], [168.101669, 7978.712891], [169.101364, 10883.393555], [171.116531, 23388.388672], [172.097168, 4813.059082], [173.096512, 6591.258301], [173.132339, 42125.9375], [175.111481, 30628.884766], [175.14801, 38820.25], [176.370193, 3832.75293], [177.127365, 43046.804688], [178.080414, 3803.165039], [181.101456, 8434.097656], [183.116882, 15446.385742], [184.096695, 16880.220703], [185.132126, 35195.660156], [186.112976, 6094.507812], [187.11113, 10787.865234], [187.147919, 27726.123047], [188.071045, 27531.095703], [189.073181, 8631.789062], [189.127182, 50258.886719], [189.163803, 16850.025391], [191.143204, 16635.628906], [195.117264, 8640.445312], [197.13237, 19376.806641], [199.14801, 72047.132812], [201.127151, 15704.862305], [201.163742, 24265.072266], [203.143021, 12852.963867], [203.179611, 7259.058105], [205.098175, 8463.359375], [205.118195, 17200.576172], [206.101273, 4019.754639], [209.132645, 36948.21875], [210.112656, 8629.28125], [211.147598, 43097.753906], [212.127945, 11819.256836], [213.128891, 8851.429688], [213.163452, 52687.019531], [215.143631, 9644.635742], [215.179672, 14284.027344], [217.158188, 8601.256836], [223.147491, 23629.080078], [224.127716, 12318.761719], [225.126678, 7617.708008], [225.162262, 20518.380859], [226.14389, 5753.972168], [227.143005, 34329.898438], [227.178223, 18202.789062], [229.158401, 28085.757812], [231.176804, 4772.092285], [232.133438, 4324.333496], [235.147278, 4024.600098], [236.128677, 10391.861328], [237.163147, 22567.640625], [238.122864, 3795.165283], [238.142166, 21261.214844], [239.179352, 16998.236328], [241.157837, 29793.822266], [241.194443, 16930.261719], [243.174255, 18214.511719], [248.128265, 7111.255859], [249.163651, 7219.611816], [250.143997, 31220.777344], [251.178741, 14471.804688], [252.16008, 18377.246094], [253.158066, 13129.923828], [253.195709, 12182.977539], [255.173737, 20127.216797], [255.210678, 6524.678711], [257.190063, 11720.571289], [261.160187, 5074.004883], [262.142059, 6758.959473], [263.179749, 14284.611328], [264.159027, 36691.144531], [265.193604, 5529.136719], [266.175018, 6071.441895], [267.174194, 10928.195312], [267.209259, 6978.914062], [269.189423, 11187.158203], [276.159485, 10706.042969], [277.194092, 6788.705566], [278.174713, 8672.729492], [281.19104, 6773.710938], [281.22522, 5638.869629], [290.17276, 7515.588379], [291.174561, 6081.1875], [291.209595, 6422.63916], [292.19046, 4518.664062], [293.227173, 5105.628418], [295.207947, 7094.838867], [295.241394, 13333.15918], [297.220398, 5226.162109], [301.030457, 4037.703857], [302.174408, 19897.001953], [304.191193, 22812.015625], [305.226593, 7039.741699], [309.185699, 6277.257812], [309.222168, 6775.890625], [309.258392, 14165.703125], [316.190613, 8451.401367], [318.205933, 7853.954102], [319.208893, 3606.292725], [319.241333, 104357.945312], [321.25592, 11685.098633], [323.236511, 7192.652832], [329.223999, 17749.998047], [330.205627, 4705.718262], [332.221649, 6221.948242], [335.23645, 8742.990234], [337.219757, 6742.45459], [337.251984, 213033.40625], [337.293091, 6326.367188], [339.233551, 8714.951172], [339.267975, 20118.095703], [341.24649, 5192.840332], [342.202606, 6089.458496], [347.236237, 86177.773438], [347.275177, 7539.043945], [355.262817, 41072.796875], [365.201477, 7710.088867], [365.247009, 138616.71875], [365.291534, 8505.374023], [366.279968, 26851.859375], [383.257507, 60636.425781], [394.235565, 3416.454346], [394.273834, 94057.390625], [412.284119, 247306.9375], [414.300018, 10627.830078], [422.268158, 138017.421875], [430.293732, 46937.578125], [440.27887, 495239.40625], [442.328918, 8040.415527], [458.284546, 43644.929688], [497.299164, 39211.253906], [515.311035, 234078.6875], [525.275513, 20426.15625], [526.299438, 5054.911133], [526.419006, 5003.667969], [533.320007, 8291.441406], [543.378052, 31772.859375], [544.309509, 10022.736328], [561.327698, 17575.246094], [561.386963, 41705.484375], [579.349854, 85932.875], [579.394836, 105135.539062]], "ms2_explained_intensity": 0.9187}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "601.345000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358028", "EXTRACTSCAN": "940", "SCANS": "600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "600", "FORMULA": "C31H50N2O8", "INCHIAUX": "GYAHIBHXBPHEQP-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0udi-1200905000-296f873a877e070c130e"}, "peaks": [[50.474178, 21074.966797], [50.47673, 221749.65625], [54.967899, 6085.210449], [66.812111, 16148.125977], [66.815987, 154109.984375], [92.549469, 32174.195312], [92.556, 13428.198242], [98.021667, 63704.964844], [98.4384, 6714.609863], [106.073158, 7742.572266], [113.570992, 11456.235352], [116.109947, 6959.983398], [127.148117, 7131.322266], [142.119812, 7927.006348], [170.04216, 1325523.125], [183.254089, 7275.060547], [188.054016, 9949.460938], [213.880661, 7135.715332], [252.630356, 6966.600098], [436.284454, 34500.308594], [439.915771, 8200.472656], [454.160217, 30701.261719], [454.186462, 20006.880859], [454.292053, 4159843.25], [455.297821, 14315.391602], [601.141846, 23450.720703], [601.34491, 2798842.5]], "ms2_explained_intensity": 0.6288}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "596.390000", "EXACTMASS": "578.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358029", "EXTRACTSCAN": "941", "SCANS": "601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "601", "FORMULA": "C31H50N2O8", "INCHIAUX": "GYAHIBHXBPHEQP-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-0753900000-4cc48028565489c54614"}, "peaks": [[51.631882, 3606.386475], [67.054962, 4194.578613], [69.070763, 3807.556152], [69.462013, 3638.171875], [76.039993, 143498.234375], [81.070419, 19228.730469], [83.086067, 7177.950195], [85.065132, 17008.34375], [92.548859, 12416.866211], [92.555183, 9450.133789], [93.070503, 7919.148926], [95.086014, 29508.123047], [102.018883, 17426.232422], [102.055267, 111581.882812], [103.573273, 8389.799805], [105.070251, 15961.145508], [107.085854, 49332.015625], [109.101311, 24254.201172], [111.080566, 4294.730957], [111.117783, 3928.422607], [112.076088, 6516.85498], [119.072472, 4744.897461], [119.08564, 32211.287109], [121.101273, 43924.546875], [123.080353, 6422.573242], [123.116783, 12728.478516], [125.096184, 17907.285156], [130.049896, 78538.273438], [131.085587, 16904.707031], [132.080994, 13240.693359], [132.101944, 3989.35083], [133.084366, 4723.228516], [133.101196, 52320.5], [135.11673, 73084.679688], [137.096069, 17830.177734], [137.13269, 4444.378906], [142.345001, 3670.672363], [145.100769, 38448.277344], [147.116577, 76253.039062], [148.051392, 6783.762695], [148.060257, 289459.3125], [149.09613, 10420.001953], [149.13237, 93450.757812], [151.112106, 19032.101562], [155.086075, 3835.494141], [156.064758, 18277.228516], [157.101181, 9384.269531], [158.080994, 210960.5625], [158.094376, 10259.250977], [159.116562, 62530.316406], [161.132217, 126484.179688], [163.11145, 55010.472656], [163.147919, 46228.246094], [165.126938, 4125.030273], [166.122498, 7173.489746], [169.101791, 6020.683594], [171.116852, 15198.647461], [172.096725, 18900.828125], [173.132156, 29602.673828], [175.111954, 29377.644531], [175.147919, 170471.828125], [177.127182, 75844.429688], [177.163681, 11038.133789], [183.116211, 6125.273926], [184.097397, 8484.71875], [185.132416, 43350.371094], [186.112076, 8535.506836], [187.14827, 46196.652344], [189.126953, 35924.371094], [189.163773, 76586.421875], [191.142883, 21154.730469], [197.132095, 15560.177734], [198.111938, 10175.693359], [199.147919, 40843.472656], [200.128052, 8630.213867], [201.163467, 342107.375], [203.143204, 23337.201172], [203.179138, 45763.75], [205.158417, 10099.988281], [210.112091, 13431.5625], [211.147858, 55297.945312], [212.127777, 39831.910156], [213.163361, 53719.195312], [215.144653, 10583.447266], [215.179184, 210518.0625], [215.200073, 8768.327148], [217.158401, 25760.128906], [217.195221, 17077.0625], [222.184692, 27698.568359], [224.128906, 19417.908203], [225.163467, 31191.705078], [226.143829, 28956.71875], [227.178802, 39955.433594], [229.158966, 46298.003906], [229.194397, 40793.34375], [231.174026, 29719.496094], [236.128555, 6292.356934], [237.165237, 4762.064453], [238.143372, 86481.65625], [239.179123, 41099.296875], [240.159882, 19012.173828], [241.194839, 15930.654297], [243.174469, 32749.167969], [243.210739, 44852.601562], [245.189911, 10723.391602], [250.143738, 26621.578125], [252.159164, 65477.925781], [253.194855, 10521.079102], [254.20015, 7378.660645], [255.210861, 11617.698242], [257.189941, 42055.511719], [257.226196, 7427.123535], [264.158905, 28468.251953], [265.195404, 15302.333008], [266.175018, 26928.605469], [271.203613, 6319.974609], [278.174805, 31707.998047], [279.210663, 9170.381836], [280.190979, 14540.344727], [281.226013, 4589.813477], [283.205627, 8449.666992], [292.190308, 31573.75], [293.225281, 7162.906738], [295.242371, 11181.850586], [297.223663, 7988.282227], [297.257263, 23869.246094], [304.190735, 33121.597656], [306.206482, 27489.429688], [308.221344, 5501.270996], [311.236664, 8082.225098], [311.271942, 11281.569336], [318.204926, 23194.863281], [320.221222, 10591.563477], [321.217224, 5541.003418], [321.256989, 278232.28125], [321.296295, 7195.087402], [332.22168, 42464.167969], [337.25058, 5219.374023], [339.2677, 505033.46875], [340.269348, 7240.646484], [358.238678, 6608.60791], [396.290344, 16015.321289], [414.18515, 17266.935547], [414.299713, 2778791.25], [415.302155, 14539.258789], [432.30957, 28843.154297], [449.937286, 4623.955566], [515.310547, 10879.007812], [521.322998, 8508.057617], [561.352722, 92508.46875], [596.362427, 35471.695312], [596.460754, 7611.286133]], "ms2_explained_intensity": 0.9877}, {"metadata": {"COMPOUND_NAME": "Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.381000", "EXACTMASS": "577.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358030", "EXTRACTSCAN": "942", "SCANS": "602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "602", "FORMULA": "C31H51N3O7", "INCHIAUX": "HTOUYFDKEMOIHG-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-1410090000-176bc9227da2bacb7585"}, "peaks": [[54.165501, 30764.197266], [60.42345, 35717.761719], [62.26717, 353620.65625], [64.264519, 242386.84375], [64.268372, 1475436.875], [76.040039, 305261.6875], [79.054947, 60806.746094], [81.070419, 175269.078125], [82.312851, 39589.3125], [84.044823, 41876.863281], [84.081383, 1654716.5], [85.065292, 54092.761719], [92.55014, 242684.84375], [93.07029, 112767.664062], [95.08596, 195543.109375], [102.091743, 51777.4375], [105.07029, 138181.296875], [107.085876, 244490.953125], [109.101807, 98275.726562], [119.08577, 153475.84375], [121.101402, 280833.46875], [123.117088, 45128.175781], [126.995064, 41956.847656], [128.070847, 46295.988281], [129.102234, 361129.03125], [130.049973, 430594.625], [130.078613, 73336.773438], [130.086273, 4989662.5], [131.0858, 67662.1875], [133.101227, 232938.109375], [135.116913, 361188.9375], [136.54837, 42824.125], [137.096359, 60079.25], [143.085556, 57374.398438], [144.601135, 129598.15625], [145.101212, 189246.359375], [147.076492, 449913.1875], [147.11264, 3867357.0], [147.129059, 47789.253906], [149.132309, 535849.5625], [151.111664, 83442.773438], [156.065643, 99615.359375], [158.081177, 575631.9375], [158.093246, 71528.335938], [159.117157, 241228.421875], [161.132278, 518677.6875], [162.790939, 45631.828125], [163.111313, 344875.40625], [163.14769, 336771.21875], [169.101685, 46826.679688], [170.391281, 40239.585938], [171.11676, 99121.828125], [172.097137, 95110.210938], [173.132782, 167782.453125], [175.112, 184717.28125], [175.148117, 631878.9375], [177.127136, 874432.8125], [185.131531, 210187.453125], [187.14827, 197863.015625], [189.127457, 253503.140625], [189.164078, 172434.265625], [191.142593, 204599.1875], [199.148697, 138581.75], [201.163742, 604031.8125], [203.14296, 125446.765625], [203.178665, 77511.492188], [211.148285, 198624.71875], [212.128372, 113755.46875], [213.164612, 171557.109375], [215.178879, 385881.84375], [217.158356, 91771.351562], [225.16391, 105042.757812], [227.180328, 115821.882812], [229.158829, 150577.625], [229.194611, 97307.804688], [231.173645, 80279.414062], [238.143631, 203479.703125], [239.179489, 158473.46875], [240.160294, 50179.222656], [241.194199, 62338.03125], [243.174484, 74175.625], [243.210815, 124006.242188], [250.144272, 61270.023438], [252.159866, 273906.0], [253.193649, 62376.996094], [257.190796, 152908.21875], [264.159729, 104030.164062], [265.193268, 58346.367188], [266.17514, 75422.65625], [292.192078, 61865.753906], [295.239258, 47004.800781], [297.256958, 95636.789062], [304.19104, 49320.515625], [318.210175, 55107.625], [321.256165, 399768.4375], [332.219757, 87038.875], [339.267609, 555877.5625], [339.306, 48599.890625], [369.305511, 41743.21875], [396.288239, 50805.503906], [414.299774, 373932.9375], [431.32547, 386637.25], [449.336395, 137874.140625], [497.376526, 86960.1875], [515.383545, 274497.1875], [533.397522, 229115.625], [543.381042, 95710.054688], [560.405762, 6183853.5], [561.387817, 107061.203125], [578.416504, 26765758.0], [578.604736, 148573.703125], [579.418945, 162227.609375]], "ms2_explained_intensity": 0.4292}, {"metadata": {"COMPOUND_NAME": "Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.379000", "EXACTMASS": "577.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358031", "EXTRACTSCAN": "943", "SCANS": "603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "603", "FORMULA": "C31H51N3O7", "INCHIAUX": "HTOUYFDKEMOIHG-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-1953800000-6f698b7712f29f7ee90f"}, "peaks": [[52.034149, 3734.705078], [53.168152, 2844.039795], [55.055061, 5056.211914], [58.267151, 4362.674316], [65.253304, 3507.564209], [67.054878, 7810.041992], [69.070641, 36989.789062], [74.024193, 5673.043945], [75.419693, 3655.188965], [76.039963, 284095.84375], [76.046257, 5896.193359], [77.664047, 3445.444336], [81.07045, 25560.136719], [82.249451, 4169.869629], [83.085747, 8130.385254], [85.065338, 60040.042969], [89.43364, 3401.455811], [91.054771, 6911.023438], [92.5513, 18731.642578], [93.07032, 19919.919922], [95.085983, 38555.222656], [95.393188, 3533.78418], [97.100952, 3823.111084], [102.018883, 23386.478516], [102.055298, 144250.375], [103.405602, 3723.053223], [103.572617, 4960.594238], [105.069672, 15689.298828], [107.079033, 4527.201172], [107.085548, 35611.035156], [109.09568, 3201.623779], [109.101402, 31771.833984], [111.116692, 14290.764648], [112.075378, 7757.521484], [114.054459, 5894.420898], [114.090851, 5988.233398], [119.085564, 36039.03125], [121.101196, 52510.59375], [123.116623, 19944.621094], [125.095772, 11599.297852], [128.95372, 4503.284668], [129.090317, 3600.404541], [130.049789, 87969.804688], [130.064377, 7168.69043], [131.085358, 25541.574219], [133.09285, 4851.204102], [133.101044, 57744.636719], [135.080154, 4015.06543], [135.116745, 77817.265625], [137.095566, 12234.46582], [137.132187, 7300.776855], [139.111664, 4786.825684], [143.085083, 7627.039062], [143.9814, 3821.447266], [145.100861, 43592.953125], [146.095764, 4530.099121], [147.10553, 7182.221191], [147.116531, 93535.148438], [148.060226, 318042.25], [148.070633, 5398.147949], [149.095627, 9556.632812], [149.132324, 91446.0], [151.111282, 17634.794922], [152.070114, 5735.540039], [152.106033, 5177.013184], [153.126572, 4032.185059], [155.084808, 6576.229004], [156.064957, 24677.070312], [157.10083, 19101.535156], [158.080994, 150869.796875], [158.094376, 9564.176758], [159.116577, 58720.222656], [161.132248, 131651.34375], [163.099243, 6158.722656], [163.111511, 62054.585938], [163.147644, 49571.011719], [165.126953, 7782.868652], [166.12178, 4971.182617], [169.100677, 11169.691406], [171.116928, 20482.638672], [172.096451, 14171.619141], [173.132324, 31965.392578], [175.111633, 21986.828125], [175.147903, 152996.703125], [177.112915, 6086.982422], [177.12709, 71145.984375], [177.16333, 6801.266602], [183.116821, 10173.145508], [185.132385, 39348.945312], [186.111893, 9947.208984], [186.148422, 16012.589844], [187.014053, 3961.686523], [187.110504, 6522.995117], [187.147675, 42347.886719], [188.163986, 6862.724609], [189.127411, 33560.566406], [189.163452, 61628.503906], [191.142654, 26136.464844], [197.13176, 17153.638672], [198.111664, 11582.166016], [199.147812, 50047.277344], [201.163544, 199456.53125], [202.085526, 11342.381836], [203.142838, 20556.480469], [203.178726, 21206.931641], [204.103195, 4906.512695], [205.158524, 6516.143555], [206.117355, 7053.842285], [209.132172, 4321.965332], [210.110992, 6858.07373], [211.147964, 73672.632812], [212.127563, 29925.511719], [213.163513, 73989.734375], [215.145844, 6668.91748], [215.179062, 158427.15625], [217.158401, 23593.080078], [217.193985, 15033.496094], [218.117294, 5567.392578], [219.17305, 4510.560059], [223.148621, 6095.24707], [224.127197, 13254.55957], [225.163437, 34809.902344], [226.143066, 17044.451172], [227.178665, 51816.589844], [229.158463, 59392.828125], [229.193832, 29600.53125], [231.173645, 24908.607422], [236.128906, 4607.859863], [237.162888, 6044.476562], [238.143585, 54986.011719], [239.178467, 43712.175781], [240.159561, 9134.505859], [241.194839, 25790.552734], [243.17392, 35461.621094], [243.209946, 39306.785156], [245.189941, 12214.231445], [250.142334, 21108.347656], [251.178711, 17513.761719], [252.159012, 50412.90625], [253.193588, 23821.234375], [254.202332, 24661.302734], [255.173553, 4275.047852], [255.210342, 22696.044922], [257.189758, 37026.601562], [264.158539, 36625.65625], [265.194702, 19323.972656], [266.174133, 23778.615234], [267.210175, 6758.055176], [268.187439, 5360.922363], [270.205658, 6974.120117], [278.174286, 16225.155273], [279.209747, 11317.945312], [280.190582, 10983.853516], [281.226257, 6084.618164], [285.219879, 5844.014648], [292.190125, 20493.982422], [293.226166, 7962.916016], [294.205902, 7136.897949], [295.241058, 19140.447266], [297.223816, 7904.208984], [297.256561, 22515.984375], [304.190643, 27890.931641], [306.205811, 11643.489258], [311.237, 8259.044922], [311.273041, 9897.369141], [318.20462, 19249.763672], [319.240295, 10112.84668], [321.218018, 6011.812988], [321.256958, 313878.0625], [321.295319, 10269.022461], [332.222321, 22693.027344], [337.25235, 24259.777344], [339.267639, 521384.5], [346.235565, 4324.121094], [355.259766, 6944.597168], [357.279846, 5928.233398], [358.237457, 5285.069336], [368.294525, 17488.916016], [396.289093, 54671.664062], [412.282684, 12587.458984], [414.186188, 12590.871094], [414.299622, 2266106.5], [414.416809, 15661.708984], [415.303558, 7058.040527], [430.294922, 9282.316406], [432.309082, 20621.306641], [450.30011, 6859.699219], [468.309113, 63853.714844], [486.322327, 8699.587891], [524.408691, 88428.695312], [542.346375, 5358.700684], [542.418091, 25719.880859], [561.354919, 12281.633789], [578.434326, 6860.674316], [578.664429, 6600.865234]], "ms2_explained_intensity": 0.9644}, {"metadata": {"COMPOUND_NAME": "Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.379000", "EXACTMASS": "577.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358032", "EXTRACTSCAN": "944", "SCANS": "604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "604", "FORMULA": "C31H51N3O7", "INCHIAUX": "HTOUYFDKEMOIHG-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-0500090000-8b575c294e9c054115f5"}, "peaks": [[56.55117, 2608.468018], [62.262829, 7053.303223], [64.263657, 23456.925781], [64.267807, 3437.10498], [75.390343, 2909.493652], [76.039726, 9766.167969], [80.680557, 2856.670654], [81.070396, 5998.659668], [84.044807, 10840.272461], [84.081032, 5710.488281], [85.220322, 3300.999023], [92.547768, 7008.502441], [92.554024, 13351.871094], [93.070084, 4126.417969], [95.085907, 5086.805664], [96.677437, 2988.681152], [105.069817, 3470.263184], [107.085541, 5573.290039], [108.394043, 2989.758545], [109.101097, 7442.973145], [119.085983, 5524.247559], [121.101051, 12596.351562], [125.095718, 4271.234375], [130.04039, 6790.344238], [130.049866, 137238.140625], [130.059448, 7859.905762], [130.086258, 15825.212891], [133.10083, 10807.277344], [135.116394, 12841.675781], [136.629013, 3042.636475], [145.101227, 6327.164551], [145.13298, 9391.800781], [147.076309, 189307.5], [147.086914, 3387.469238], [147.113876, 20669.640625], [148.060425, 9173.064453], [149.132202, 14631.5625], [149.216019, 3520.372314], [156.06604, 5360.139648], [156.080536, 10422.328125], [158.08078, 15091.154297], [159.116516, 12999.075195], [161.132126, 20124.900391], [161.58461, 3249.43042], [163.111008, 11084.512695], [163.147705, 9795.858398], [171.116074, 4937.412109], [173.132217, 5662.268555], [175.110336, 6160.932129], [175.147888, 22560.074219], [177.127182, 32612.650391], [185.132309, 6675.145996], [187.147659, 5033.979492], [189.126678, 5187.038086], [189.165024, 3945.532715], [199.147675, 6853.880371], [201.163498, 24265.802734], [211.146088, 6356.504395], [213.16243, 7390.013672], [215.179108, 13984.230469], [217.156952, 4622.922363], [220.724686, 3223.910645], [229.157623, 4080.254395], [229.195114, 4555.591309], [231.173523, 4041.2146], [238.143311, 7940.356445], [239.177917, 6187.553711], [252.158539, 5272.612793], [257.190521, 5030.274414], [321.257141, 16268.091797], [339.266998, 17340.441406], [347.477478, 3684.793213], [414.299072, 12562.56543], [415.302887, 5884.326172], [431.324951, 12102.950195], [450.302368, 3830.078369], [467.312286, 5138.369629], [468.310913, 3758.41333], [485.323822, 6996.483887], [514.360229, 4535.664551], [532.379089, 7680.532227], [534.37561, 6193.518555], [542.344055, 10901.138672], [543.345947, 4959.468262], [560.362549, 186907.6875], [561.356812, 4730.115723], [574.167969, 3399.135254], [578.369995, 930659.75], [579.358643, 11874.757812]], "ms2_explained_intensity": 0.4208}, {"metadata": {"COMPOUND_NAME": "Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.380000", "EXACTMASS": "577.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358033", "EXTRACTSCAN": "945", "SCANS": "605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "605", "FORMULA": "C31H51N3O7", "INCHIAUX": "HTOUYFDKEMOIHG-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0hbi-0423900000-8025adfef693a09cfde5"}, "peaks": [[50.47702, 8246.240234], [51.10358, 2411.195068], [52.478249, 10701.129883], [56.5382, 2699.876953], [75.077248, 3163.494141], [76.039848, 13580.536133], [85.065086, 4832.393555], [92.550743, 14114.658203], [95.086212, 4514.557617], [97.065399, 3304.438477], [107.08503, 3239.944824], [107.269432, 2860.414551], [109.101479, 3174.525635], [112.746223, 2908.204346], [116.070793, 26436.130859], [119.085381, 4929.396484], [121.101357, 12201.607422], [125.096169, 3437.651123], [133.100311, 4235.290527], [133.147614, 3273.484619], [135.116409, 5855.246094], [137.096375, 3783.214844], [145.100922, 6109.719727], [147.11673, 9055.386719], [149.096268, 9153.348633], [149.132675, 5071.944824], [154.700211, 3231.887695], [157.100693, 6044.955566], [158.0811, 31245.289062], [159.116638, 14616.667969], [161.131622, 14813.65918], [163.110947, 8748.067383], [165.127426, 5391.32959], [169.100586, 5256.141602], [171.116531, 5008.663086], [173.132355, 11978.457031], [175.111221, 7574.44043], [175.147842, 13361.15918], [177.126709, 15379.878906], [181.10112, 3218.079102], [183.116394, 11002.030273], [185.132858, 16643.28125], [187.147552, 8502.915039], [189.127502, 6250.702148], [191.142792, 4020.008545], [195.117279, 3529.976807], [197.132935, 5514.42041], [201.127426, 4772.655762], [201.163208, 10187.104492], [203.143158, 3894.493896], [209.132278, 8009.516602], [211.147797, 10261.978516], [212.127167, 5901.273438], [213.163528, 8484.310547], [215.142151, 6697.347656], [215.179749, 7114.014648], [217.15834, 3675.451172], [223.148056, 8844.396484], [225.162338, 8966.279297], [227.142288, 5987.638672], [227.177902, 5157.998047], [229.158447, 7056.940918], [235.148315, 7018.38623], [237.163269, 7249.12207], [238.143036, 3444.656982], [241.158066, 8247.03418], [243.173584, 5783.72998], [249.161469, 4883.465332], [250.142624, 4981.546387], [251.178589, 7586.643066], [252.159225, 3732.502197], [255.173401, 11803.917969], [263.179382, 8892.353516], [265.194244, 10855.415039], [267.175751, 5112.025391], [269.189606, 4760.588379], [281.189728, 7629.408691], [304.190247, 3551.076172], [319.24231, 6627.171387], [321.257843, 10698.756836], [333.256409, 15314.591797], [335.236359, 10224.03418], [338.255737, 5069.162598], [339.266022, 14767.029297], [343.24115, 18260.050781], [351.266418, 19449.091797], [353.245728, 5938.193848], [361.217377, 2030.070312], [361.25177, 76484.226562], [379.262543, 67466.328125], [397.275085, 4772.351074], [408.289856, 5666.655762], [410.267914, 7654.312988], [414.300446, 49057.910156], [426.300049, 46154.59375], [428.27713, 7711.676758], [436.28418, 167515.21875], [446.290314, 12300.115234], [453.309113, 4133.896484], [454.294373, 171097.8125], [454.359192, 7595.384766], [472.305206, 199413.65625], [472.375092, 4492.285156], [525.328491, 4825.365723], [542.440857, 4811.441895], [561.353516, 20080.910156], [578.357544, 20455.390625]], "ms2_explained_intensity": 0.9499}, {"metadata": {"COMPOUND_NAME": "Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.381000", "EXACTMASS": "577.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358034", "EXTRACTSCAN": "946", "SCANS": "606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "606", "FORMULA": "C31H51N3O7", "INCHIAUX": "HTOUYFDKEMOIHG-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0ufr-1952530000-82cd8946fa4da6d9a37c"}, "peaks": [[50.47691, 6748.865723], [54.129539, 2549.770264], [60.695789, 2465.404785], [64.268944, 5638.398438], [64.925171, 2473.419189], [69.603592, 3125.415771], [76.039963, 18817.361328], [78.974113, 2973.624756], [92.549683, 13369.302734], [92.556099, 5964.257812], [107.085487, 6041.588867], [109.102051, 3483.485107], [119.08593, 5205.291504], [121.101173, 3728.618896], [129.102188, 4726.17627], [130.086807, 3521.001221], [131.086075, 4143.262207], [132.101913, 13748.81543], [133.102402, 4817.544434], [135.116867, 5961.217773], [145.1008, 6032.88916], [147.116379, 6909.995117], [149.095764, 14830.860352], [149.132294, 8179.775879], [158.080872, 17546.095703], [159.116608, 9829.084961], [161.132965, 4335.160156], [163.111649, 10337.118164], [171.116867, 5986.12793], [173.132385, 6940.984863], [175.111511, 73613.398438], [175.147873, 11096.132812], [176.151291, 3540.441895], [177.127594, 17971.679688], [178.12999, 4984.422363], [185.132202, 6040.838379], [187.111908, 3130.625977], [188.070618, 3890.815674], [189.12735, 31991.789062], [191.143158, 10314.413086], [196.123627, 3344.483887], [199.111221, 13647.416992], [199.1474, 5347.135742], [201.127167, 100114.28125], [201.146408, 3675.460693], [201.163742, 3888.060791], [203.142685, 4311.052246], [209.132614, 5740.85498], [211.148239, 3063.971191], [212.129105, 3680.654297], [213.163528, 3969.332275], [214.14238, 3292.679688], [215.142929, 14834.480469], [217.159088, 6614.649902], [225.16333, 6668.864258], [229.159088, 4564.731445], [241.1586, 6940.725586], [243.17395, 5708.724121], [252.160233, 4845.257324], [255.175247, 4494.181152], [266.174561, 11709.271484], [277.193878, 3289.918945], [280.190002, 7049.787109], [281.18927, 4060.398682], [293.190247, 3250.693359], [295.207397, 3977.874268], [298.638153, 3611.239258], [318.206207, 4279.867676], [322.260284, 8403.005859], [338.254333, 3489.404297], [339.266541, 6095.45166], [340.269592, 8700.602539], [361.252869, 32062.220703], [379.262939, 34356.945312], [403.78067, 3143.319824], [422.274475, 3833.098389], [436.285583, 6709.494629], [440.288544, 3371.651611], [454.294586, 148074.21875], [454.359192, 7543.795898], [468.23526, 11544.636719], [471.364441, 11068.230469], [472.305939, 19241.722656], [486.244049, 5327.679199], [542.440918, 5682.010742], [554.734314, 3276.477051], [560.408386, 30346.136719], [561.277039, 23683.277344], [561.35083, 6628.096191], [578.425049, 64881.265625]], "ms2_explained_intensity": 0.8325}, {"metadata": {"COMPOUND_NAME": "Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.381000", "EXACTMASS": "577.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:3017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358035", "EXTRACTSCAN": "947", "SCANS": "607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "607", "FORMULA": "C31H51N3O7", "INCHIAUX": "HTOUYFDKEMOIHG-QJBZSPRHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-1002290000-da940cfa9d8d060b9e13"}, "peaks": [[50.832748, 2177.50708], [57.070499, 3087.989258], [60.38015, 5430.683594], [62.118561, 2452.895264], [62.381279, 4199.566406], [64.264526, 34012.59375], [64.349037, 2447.952637], [70.194763, 3083.807373], [76.039993, 24801.96875], [92.552658, 23819.634766], [104.495018, 3358.811035], [123.117126, 6872.525879], [130.065338, 6149.827148], [135.117142, 4888.772461], [147.117249, 3813.522705], [152.559265, 3074.378418], [158.081192, 8383.342773], [159.116623, 6404.541504], [173.132889, 3759.049561], [176.151413, 3248.017334], [177.128052, 5419.26709], [188.164719, 10194.485352], [189.16571, 4230.614746], [199.148178, 3891.236572], [202.086044, 7770.999023], [213.164993, 3567.253174], [214.167618, 6045.754395], [215.179245, 4126.966797], [218.164398, 3756.225342], [241.158157, 3474.981934], [241.788727, 3047.760498], [270.206512, 5009.87207], [283.267426, 3370.380371], [294.230743, 3537.304688], [296.245697, 4718.999023], [319.243958, 6642.695801], [320.245605, 9213.987305], [328.270782, 6103.642578], [337.25235, 26083.466797], [338.255829, 65703.117188], [340.273773, 4194.057617], [351.713928, 3546.131592], [355.263641, 15688.148438], [356.266052, 39009.753906], [360.772858, 3442.824463], [374.278625, 7615.961914], [385.292847, 4598.165527], [391.223724, 18616.013672], [403.303711, 5794.789551], [412.283875, 13656.618164], [413.287354, 28676.353516], [414.525116, 3679.821289], [415.303925, 8285.795898], [416.30835, 8804.097656], [430.295624, 19233.103516], [431.298065, 69527.40625], [448.302673, 8888.345703], [449.308105, 30675.193359], [466.256744, 47306.332031], [525.413147, 36074.960938], [543.423096, 87205.53125], [560.386414, 7305.601562], [561.434692, 87690.28125], [578.381226, 643232.875], [578.572815, 4323.623047], [578.658264, 37741.292969]], "ms2_explained_intensity": 0.362}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.343000", "EXACTMASS": "506.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358036", "EXTRACTSCAN": "948", "SCANS": "608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "608", "FORMULA": "C28H46N2O6", "INCHIAUX": "QLMPAPUXVLDURM-MCZBOMEYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0a4r-1952230000-a8f02107d8f292165aab"}, "peaks": [[51.122311, 13695.829102], [54.370071, 164924.828125], [55.055119, 45608.738281], [56.368179, 67177.34375], [56.371231, 545158.3125], [67.054863, 64567.511719], [69.070602, 37264.320312], [69.455162, 12210.020508], [74.125397, 12080.268555], [76.039963, 1671603.125], [77.03933, 24921.246094], [79.054741, 47757.921875], [81.065598, 17638.943359], [81.070473, 344780.71875], [82.662491, 15234.117188], [83.04969, 30721.478516], [83.086143, 161346.8125], [84.092102, 12438.34082], [85.065277, 131454.640625], [88.039757, 28759.806641], [91.054916, 65610.75], [92.550667, 92578.664062], [93.070343, 288302.625], [95.085999, 561041.8125], [97.064949, 31093.464844], [97.101501, 49393.703125], [99.080833, 22843.103516], [105.070251, 268143.21875], [107.085777, 532863.25], [107.091232, 9117.547852], [107.093246, 16420.064453], [109.065033, 24932.390625], [109.09433, 31564.902344], [109.101433, 459310.90625], [109.108757, 23926.337891], [111.080727, 54172.960938], [111.116898, 33047.660156], [112.075638, 64465.058594], [114.055031, 36981.808594], [116.07048, 91675.453125], [117.069893, 51220.3125], [119.085564, 426641.6875], [121.064148, 22453.402344], [121.10128, 949446.375], [121.107857, 17297.552734], [121.110229, 28170.308594], [123.080597, 64011.601562], [123.116737, 196587.65625], [125.09613, 137408.03125], [126.091469, 37339.996094], [126.832748, 28961.011719], [129.069885, 20705.126953], [130.049561, 52613.375], [131.085342, 193391.296875], [133.101135, 736328.875], [135.080246, 50525.121094], [135.116669, 1155132.125], [137.095932, 145336.71875], [137.132187, 44705.839844], [138.091415, 48184.660156], [139.111298, 41457.078125], [140.070541, 32944.972656], [141.069122, 19188.050781], [142.04985, 31912.742188], [143.085739, 98348.945312], [144.065338, 29341.455078], [145.089386, 18455.082031], [145.100967, 468396.71875], [147.080856, 28090.716797], [147.116608, 1439003.75], [149.096024, 193153.203125], [149.132324, 1379108.375], [151.111633, 193463.625], [152.106613, 45201.582031], [153.127762, 27813.082031], [155.085663, 70031.039062], [156.065201, 474707.21875], [157.100967, 208098.328125], [158.080963, 2178606.0], [159.116669, 783417.375], [161.096603, 81588.390625], [161.132263, 1898553.375], [163.111496, 982559.5], [163.133408, 28193.523438], [163.147827, 988016.8125], [164.106613, 18047.802734], [165.126587, 70899.46875], [166.083817, 18181.050781], [166.122223, 35743.726562], [169.100922, 130650.25], [170.080917, 18765.095703], [171.116653, 221800.140625], [172.096771, 181867.140625], [173.095871, 21720.710938], [173.132156, 430568.8125], [175.111679, 699860.625], [175.147827, 1638752.25], [177.127121, 1274745.625], [177.143188, 33834.464844], [177.162216, 129976.367188], [179.142838, 31062.462891], [183.116852, 163444.859375], [184.097015, 118047.40625], [185.115891, 23754.609375], [185.132324, 491035.125], [185.145462, 9818.946289], [186.111725, 76413.8125], [187.111908, 58299.769531], [187.147736, 527546.75], [189.127213, 779060.0], [189.163422, 725767.4375], [189.180832, 16973.902344], [191.128632, 12061.055664], [191.142715, 418533.5], [193.157959, 25535.234375], [195.11795, 20114.466797], [196.097305, 24140.222656], [197.132492, 223863.921875], [198.112106, 137961.015625], [199.14798, 471919.25], [200.127808, 61608.257812], [201.126404, 49138.730469], [201.163483, 1828535.375], [203.142929, 390222.0625], [203.179062, 264006.5], [204.137878, 21769.052734], [205.158691, 129701.859375], [206.153183, 21362.433594], [209.132629, 36446.664062], [210.111908, 91864.59375], [211.147827, 783156.8125], [212.127853, 229848.28125], [213.163361, 470774.90625], [214.143021, 31537.904297], [215.146408, 146740.15625], [215.179108, 1285584.0], [217.158386, 349278.625], [217.193619, 207251.140625], [219.174332, 63264.945312], [224.127914, 182125.234375], [225.163498, 467505.96875], [226.14299, 181638.015625], [227.143372, 20061.128906], [227.179138, 351035.96875], [229.158569, 688778.25], [229.194031, 443873.34375], [231.174057, 267071.8125], [233.190613, 28138.863281], [234.148529, 23691.005859], [236.12796, 46292.148438], [237.163635, 51318.8125], [238.143326, 795452.25], [239.14267, 19622.197266], [239.17897, 586431.375], [240.158295, 82313.546875], [241.194687, 179110.15625], [242.138657, 23893.626953], [243.17392, 326089.03125], [243.210434, 450517.8125], [245.18985, 100881.007812], [250.142975, 309063.875], [251.178558, 81019.234375], [252.159149, 613026.75], [253.19455, 86344.570312], [254.176788, 20778.451172], [255.173965, 17013.900391], [255.210037, 85625.265625], [257.189575, 627383.3125], [257.22467, 40205.894531], [259.204773, 25871.066406], [264.159027, 464660.90625], [265.194397, 178823.640625], [266.174835, 298190.90625], [269.190125, 52527.460938], [271.204376, 50206.746094], [278.175018, 208383.75], [279.211182, 76959.664062], [280.190582, 90072.429688], [281.225952, 55028.300781], [283.205353, 103076.882812], [283.236755, 23270.484375], [285.257721, 20124.892578], [290.174438, 36614.097656], [292.190277, 204660.65625], [293.224945, 46519.753906], [294.204285, 76256.640625], [295.241577, 152599.921875], [297.221527, 53973.679688], [297.256592, 341340.625], [304.190002, 366880.875], [304.223846, 28010.117188], [306.205353, 183230.0625], [308.220795, 35122.953125], [311.236023, 72416.882812], [311.273468, 132487.90625], [318.206238, 169229.96875], [320.221954, 73227.757812], [321.25708, 1888806.875], [332.221558, 286416.9375], [334.235901, 34125.273438], [339.267731, 3128170.5], [339.310822, 36177.132812], [344.223602, 26323.029297], [346.23877, 18877.917969], [357.278961, 114802.195312], [358.236511, 48856.878906], [368.294586, 41311.335938], [372.255676, 18560.304688], [396.289459, 128945.359375], [414.299622, 4140042.75], [432.310791, 195587.3125], [443.319641, 23124.216797], [466.336548, 33436.804688], [489.33136, 3047141.0], [490.353943, 18481.222656], [507.341705, 9979514.0]], "ms2_explained_intensity": 0.8416}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.343000", "EXACTMASS": "506.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358037", "EXTRACTSCAN": "949", "SCANS": "609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "609", "FORMULA": "C28H46N2O6", "INCHIAUX": "QLMPAPUXVLDURM-MCZBOMEYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0072-1639400000-036c5c51dac3100e0bba"}, "peaks": [[52.368839, 29786.294922], [53.707809, 8483.667969], [54.36993, 14618.400391], [56.376209, 10573.206055], [57.374371, 9548.333008], [61.834431, 8406.154297], [67.054863, 10132.307617], [73.769768, 7780.213867], [76.039993, 85442.90625], [81.070587, 17340.730469], [84.800179, 8620.848633], [85.065117, 49756.734375], [86.564178, 8810.009766], [87.055641, 8954.72168], [88.039642, 38170.859375], [92.549896, 40849.878906], [92.556183, 18056.449219], [93.070282, 16317.061523], [95.085823, 27517.957031], [97.101738, 8388.519531], [105.070091, 13965.171875], [107.085678, 33326.066406], [109.101601, 27960.707031], [112.039574, 45599.234375], [112.076118, 67253.820312], [114.055237, 41243.515625], [114.091629, 60317.765625], [119.085777, 24797.816406], [121.101418, 58235.070312], [123.116928, 13338.44043], [125.096039, 33265.867188], [131.085571, 16781.957031], [132.101883, 17574.058594], [133.060669, 379327.21875], [133.101044, 29432.773438], [135.116608, 82023.382812], [140.070206, 10659.62793], [145.101013, 22298.568359], [147.116669, 66483.476562], [149.132599, 77117.164062], [150.058609, 11899.265625], [151.112183, 10753.686523], [156.065445, 11183.822266], [157.101135, 20885.896484], [158.081085, 41533.972656], [159.116608, 57580.214844], [161.132248, 104573.5], [163.111832, 24510.380859], [163.148148, 54287.652344], [164.504883, 10093.333008], [166.123245, 11996.039062], [168.137756, 10259.90625], [171.116516, 17656.658203], [173.132233, 43251.152344], [175.111526, 23844.902344], [175.148148, 121678.601562], [177.127945, 66205.953125], [183.116547, 15433.861328], [185.131805, 51500.5], [185.869766, 9886.944336], [187.147659, 31542.099609], [189.127258, 33914.371094], [189.163269, 53275.3125], [191.143372, 16560.791016], [197.132248, 25621.435547], [199.148178, 42069.195312], [201.163437, 174880.8125], [203.143646, 15176.488281], [203.179459, 18104.074219], [211.147827, 81320.945312], [213.0867, 17038.632812], [213.163147, 65388.351562], [215.102478, 32184.455078], [215.17952, 74915.914062], [217.158157, 23680.050781], [225.163544, 41948.367188], [227.179321, 51300.160156], [229.158493, 40399.707031], [229.194427, 22409.970703], [231.173645, 19961.613281], [234.1483, 14668.777344], [238.144547, 15415.995117], [239.178268, 47987.101562], [241.193695, 24841.332031], [243.174011, 25490.972656], [251.178757, 17302.900391], [252.160599, 13964.382812], [253.195709, 24071.035156], [254.202484, 23809.076172], [255.210419, 13189.208984], [257.189606, 40157.75], [264.158295, 11368.702148], [265.19519, 26888.640625], [274.181427, 15451.808594], [279.210754, 14482.797852], [285.256531, 15372.623047], [293.225769, 11432.540039], [295.241211, 74293.5], [297.222198, 17174.859375], [297.25531, 66909.453125], [311.273163, 16576.589844], [321.257111, 503510.75], [323.273468, 14210.923828], [337.25174, 52817.324219], [339.267731, 711243.3125], [351.266571, 16205.99707], [357.277283, 19268.173828], [361.253082, 22574.810547], [368.257568, 7778.759277], [368.29425, 223818.984375], [368.337097, 18239.927734], [379.263062, 29550.558594], [386.304413, 11922.549805], [390.259918, 10929.386719], [396.289276, 1323977.375], [397.276794, 13777.662109], [414.299438, 603697.6875], [426.301697, 11252.186523], [436.285889, 22872.447266], [453.311401, 11406.388672], [454.292328, 59206.84375], [471.32132, 575980.375], [472.308014, 51584.152344], [489.330597, 284263.0], [490.31427, 33740.589844], [507.336334, 245729.40625]], "ms2_explained_intensity": 0.947}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.343000", "EXACTMASS": "506.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358038", "EXTRACTSCAN": "950", "SCANS": "610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "610", "FORMULA": "C28H46N2O6", "INCHIAUX": "QLMPAPUXVLDURM-MCZBOMEYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0a4r-2952760000-5f585c14dc924314b650"}, "peaks": [[50.28894, 40131.355469], [52.346321, 52119.347656], [52.899681, 43523.984375], [54.370049, 361028.71875], [56.020908, 46641.492188], [56.37122, 499166.375], [73.994904, 51054.273438], [76.039993, 887214.8125], [78.994713, 53568.003906], [81.070358, 207401.984375], [83.086403, 84188.6875], [85.064934, 86340.664062], [92.551483, 365159.96875], [93.070236, 87494.242188], [95.085892, 277886.59375], [105.069817, 87350.59375], [105.135338, 55287.078125], [106.488831, 48705.3125], [107.085533, 260737.09375], [109.101341, 205316.109375], [113.087929, 53481.417969], [116.690338, 54754.855469], [119.085693, 111287.265625], [121.101173, 398714.03125], [125.096329, 62871.300781], [131.085419, 58069.855469], [133.059998, 130130.734375], [133.100952, 320848.625], [135.116882, 497510.9375], [143.914337, 64145.941406], [145.100906, 229033.125], [147.116699, 588173.75], [149.132584, 763595.8125], [156.065552, 141692.40625], [157.10144, 78781.09375], [158.068878, 109432.640625], [158.080933, 1138896.125], [159.116348, 359432.40625], [161.132156, 879346.75], [163.111664, 429371.4375], [163.147888, 463352.0625], [169.100113, 66251.148438], [171.117096, 86267.695312], [172.096222, 137391.890625], [173.132339, 247192.0], [175.111343, 257854.109375], [175.147827, 1287157.125], [177.127274, 995114.125], [177.163834, 128685.09375], [185.132111, 193992.6875], [186.112762, 81707.351562], [187.148087, 196491.078125], [189.127167, 317489.59375], [189.163467, 379722.21875], [191.142761, 206356.875], [197.132111, 113894.648438], [198.111923, 112440.484375], [199.147949, 231600.109375], [201.163513, 1216054.625], [203.142776, 191024.921875], [203.179291, 88691.117188], [205.158188, 78452.445312], [211.148773, 286401.28125], [212.127304, 140542.546875], [213.163956, 209194.6875], [215.179169, 737775.125], [217.158585, 164034.234375], [217.194855, 86998.929688], [219.173508, 63347.644531], [224.128082, 100128.046875], [225.163849, 219746.0625], [226.142807, 127895.734375], [227.178909, 204932.34375], [229.158371, 215108.359375], [229.195374, 202521.15625], [231.173737, 197362.28125], [238.142975, 444212.65625], [239.178375, 311923.6875], [240.159637, 94199.609375], [241.193542, 101330.601562], [243.173599, 151176.28125], [243.210861, 234686.6875], [250.1436, 143777.640625], [252.159149, 399169.15625], [257.189575, 287060.8125], [264.158844, 208687.453125], [265.19458, 127523.4375], [266.174713, 209812.515625], [271.344696, 58060.210938], [278.174469, 162937.1875], [279.210449, 70054.34375], [292.189301, 141831.625], [297.256592, 163090.265625], [304.189911, 145776.1875], [311.27301, 84199.015625], [318.207581, 111188.257812], [321.257324, 1055146.625], [332.221008, 217421.546875], [339.267517, 1763560.75], [376.004486, 67093.78125], [396.28479, 81321.992188], [414.299744, 3166767.0], [414.343933, 45304.070312], [432.306519, 86130.5], [443.322998, 117455.710938], [489.331543, 7247387.0], [507.341492, 8927396.0]], "ms2_explained_intensity": 0.7658}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.342000", "EXACTMASS": "506.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358039", "EXTRACTSCAN": "951", "SCANS": "611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "611", "FORMULA": "C28H46N2O6", "INCHIAUX": "QLMPAPUXVLDURM-MCZBOMEYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0bti-1953540000-6600c08245283fb80239"}, "peaks": [[50.021049, 48862.910156], [50.970829, 46083.367188], [54.3699, 114357.296875], [56.371281, 321153.78125], [62.544392, 56113.484375], [67.14109, 46483.273438], [67.231369, 46841.050781], [72.16732, 48382.945312], [76.036263, 56457.0625], [76.040047, 721716.875], [80.543793, 58316.214844], [81.070358, 135017.59375], [83.085487, 60573.453125], [92.549561, 268955.75], [95.086037, 303886.28125], [101.834358, 50098.46875], [105.070183, 179242.890625], [107.085861, 289968.15625], [109.10141, 187487.671875], [119.085716, 140410.46875], [121.10128, 385078.90625], [123.116623, 106034.945312], [125.095947, 75870.289062], [125.878273, 59720.132812], [133.101166, 361337.125], [135.116684, 394990.4375], [145.10083, 164235.796875], [147.116531, 569779.3125], [149.096603, 123443.6875], [149.132248, 790608.6875], [151.110931, 64998.605469], [155.084244, 71634.15625], [156.065659, 164630.40625], [157.100662, 63523.828125], [158.08107, 1287025.5], [159.116531, 283430.375], [161.132294, 899287.75], [163.111893, 376905.875], [163.147675, 422431.8125], [165.127686, 73182.695312], [171.116791, 92342.195312], [172.096344, 61536.777344], [173.131927, 181838.40625], [175.112045, 199874.578125], [175.148087, 1067282.0], [177.12735, 592078.9375], [183.116669, 71311.242188], [185.132416, 182195.625], [187.148087, 184941.640625], [189.127121, 257394.8125], [189.163361, 357953.71875], [191.142609, 243411.765625], [197.131897, 100413.398438], [198.112, 69517.054688], [199.148087, 147198.0625], [201.125854, 62725.679688], [201.163589, 1041688.8125], [203.142944, 185654.40625], [203.179092, 169660.96875], [205.159302, 112437.617188], [211.14827, 276431.25], [212.128418, 113614.835938], [213.163269, 151874.65625], [215.17923, 686800.0625], [217.158813, 151300.78125], [217.194489, 132259.53125], [224.127792, 57371.476562], [225.163895, 135550.046875], [226.142761, 171233.3125], [227.178864, 213178.4375], [229.158859, 248257.34375], [229.194519, 188022.046875], [231.174423, 149308.25], [237.162796, 68522.546875], [238.142776, 448212.0], [239.179886, 275688.15625], [241.195801, 92082.898438], [243.17485, 148697.484375], [243.210907, 236613.265625], [250.142792, 144560.453125], [252.159302, 386190.5625], [257.189697, 226471.15625], [264.159576, 133793.484375], [265.195007, 106306.21875], [266.175232, 183528.34375], [278.174896, 132587.09375], [292.190491, 117522.125], [293.226135, 66455.757812], [297.258118, 139757.96875], [304.190674, 133307.765625], [306.205322, 142687.765625], [318.207184, 121993.484375], [320.221344, 91994.390625], [321.257141, 1252369.0], [332.221527, 230415.1875], [339.267792, 1974042.5], [339.299957, 40135.832031], [396.290649, 64579.039062], [414.299896, 5023327.5], [432.310425, 125199.890625], [489.331177, 1917024.5], [507.341919, 5878531.5]], "ms2_explained_intensity": 0.8125}, {"metadata": {"COMPOUND_NAME": "Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "524.369000", "EXACTMASS": "506.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358040", "EXTRACTSCAN": "952", "SCANS": "612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "612", "FORMULA": "C28H46N2O6", "INCHIAUX": "QLMPAPUXVLDURM-MCZBOMEYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0072-0429600000-bad49184ebce14468539"}, "peaks": [[52.368671, 959641.1875], [53.535511, 77311.210938], [54.36985, 665477.6875], [58.259571, 104650.515625], [67.883263, 79848.0625], [73.07589, 85956.71875], [75.626106, 92249.570312], [75.678421, 82037.734375], [76.040001, 851140.375], [78.94944, 85867.375], [81.070084, 254734.6875], [84.044067, 113976.476562], [85.064842, 379894.78125], [92.549187, 476365.875], [92.555481, 224416.9375], [93.070061, 164316.546875], [95.085793, 303333.03125], [103.43071, 104493.703125], [104.052841, 149606.375], [105.070267, 102531.578125], [107.085373, 437791.5625], [109.100929, 283904.125], [112.039429, 606460.375], [112.075958, 1161759.0], [114.055153, 879562.625], [114.091599, 925292.0], [115.050262, 235660.921875], [116.221977, 90026.617188], [119.085213, 288482.5], [121.101357, 665639.1875], [123.080391, 116491.75], [123.116699, 142421.484375], [125.096222, 522925.0625], [131.085175, 250158.796875], [133.031677, 198118.59375], [133.060699, 7111576.5], [133.100525, 419347.15625], [135.116714, 825556.8125], [140.070282, 210610.015625], [143.084976, 110474.132812], [145.101349, 456687.75], [147.116684, 864815.5], [149.132294, 1102699.25], [150.058167, 1104828.75], [151.111313, 260179.609375], [157.100937, 156100.171875], [159.116806, 619017.75], [161.132095, 1295545.125], [163.111633, 161788.375], [163.147995, 505034.0], [166.122223, 180745.21875], [168.137985, 105416.929688], [169.101212, 133718.46875], [171.116028, 288761.71875], [173.132004, 281131.375], [175.147873, 1444338.125], [177.127182, 706736.875], [180.138458, 138394.8125], [185.132675, 681935.9375], [187.147903, 453860.8125], [189.12677, 167604.25], [189.163467, 643355.3125], [191.142609, 199746.625], [195.137497, 117001.34375], [197.131638, 220347.25], [199.147751, 646875.1875], [201.163376, 1901603.375], [203.142731, 327083.78125], [203.178619, 241533.0], [205.158371, 112909.984375], [211.148224, 942043.4375], [213.086502, 197313.0], [213.163239, 815858.0], [215.101929, 642411.375], [215.179047, 1153613.625], [217.158249, 228240.265625], [220.132095, 325514.15625], [225.164124, 558458.125], [227.1436, 99214.351562], [227.178589, 661456.625], [229.158325, 738982.8125], [229.194244, 318931.1875], [231.173309, 320263.375], [232.132767, 117057.632812], [234.147873, 606210.8125], [239.178711, 790027.8125], [241.194244, 458948.78125], [243.174179, 243569.234375], [243.210693, 241029.59375], [245.189804, 193792.03125], [246.14856, 170593.75], [248.162994, 172026.15625], [253.193527, 182110.5], [254.202423, 316832.8125], [255.209946, 266702.1875], [257.18985, 541013.5], [260.163757, 107022.09375], [265.194611, 416835.25], [267.2099, 145783.234375], [274.18042, 268487.8125], [279.209564, 185921.328125], [283.23999, 137559.125], [285.257111, 275102.75], [293.224426, 112748.34375], [295.241791, 1238962.0], [297.223389, 222620.03125], [297.256348, 1306271.25], [311.237701, 113809.132812], [311.272766, 365928.96875], [314.21106, 223706.625], [319.241547, 188710.265625], [321.228485, 221712.4375], [321.257141, 8357446.5], [337.250427, 939865.3125], [339.2677, 14086294.0], [350.284851, 127754.335938], [357.277252, 662364.0625], [368.294403, 4506829.5], [368.342712, 165105.609375], [378.526611, 108242.5625], [386.304047, 207210.8125], [396.289124, 28251576.0], [414.299713, 11255473.0], [453.309509, 401042.53125], [471.321259, 17175368.0], [472.320251, 118416.6875], [489.331635, 11704832.0], [506.330841, 268486.8125], [507.340698, 245525.140625], [524.340515, 1623402.0], [525.155884, 105117.734375], [536.108521, 113259.0]], "ms2_explained_intensity": 0.958}, {"metadata": {"COMPOUND_NAME": "glycylvaline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.411000", "EXACTMASS": "605.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C33H55N3O7/c1-18(2)30(31(42)43)36-27(39)16-34-21-10-12-32(4)20(14-21)15-25(37)29-23-8-7-22(33(23,5)13-11-24(29)32)19(3)6-9-26(38)35-17-28(40)41/h18-25,29-30,34,37H,6-17H2,1-5H3,(H,35,38)(H,36,39)(H,40,41)(H,42,43)/t19-,20+,21?,22-,23+,24+,25-,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358041", "EXTRACTSCAN": "953", "SCANS": "613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "613", "FORMULA": "C33H55N3O7", "INCHIAUX": "AHNNQSPIZPFWBF-YCXAUPHCSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0570-1910033000-f3f0269409df067d69d9"}, "peaks": [[50.640381, 63732.644531], [51.84893, 55762.359375], [52.231739, 63240.660156], [58.072102, 66355.96875], [59.747261, 65925.75], [65.373993, 153012.640625], [65.377678, 1551035.875], [67.054871, 172276.84375], [67.374947, 201035.25], [67.378853, 1528766.5], [70.329048, 65451.691406], [70.978447, 66078.265625], [71.456818, 64169.523438], [72.081482, 1190552.125], [76.040031, 1303105.75], [79.054916, 126569.21875], [81.07048, 510727.8125], [83.085861, 87781.273438], [85.065338, 116986.53125], [91.05513, 120770.445312], [92.54879, 187085.859375], [92.555077, 243209.09375], [93.070389, 310205.25], [95.08593, 693157.5], [105.07016, 392334.0], [107.085869, 705347.875], [109.101479, 348357.40625], [112.770576, 86990.609375], [118.086433, 5750204.0], [118.095123, 185217.453125], [119.085648, 494192.125], [121.101357, 927239.9375], [123.116669, 195938.515625], [125.096321, 143728.265625], [129.102249, 15706385.0], [131.085571, 236666.5625], [133.101059, 914076.8125], [135.116852, 1081852.75], [145.10112, 353431.8125], [147.116684, 1407276.875], [149.095947, 123366.59375], [149.132385, 1483821.875], [151.111588, 220642.9375], [156.065369, 346830.75], [157.084305, 127212.867188], [157.097061, 2773028.5], [158.081009, 1597240.625], [159.116745, 900744.375], [161.096024, 109786.1875], [161.132294, 1760109.625], [163.111511, 1040400.0], [163.14772, 968511.5], [165.127472, 141928.296875], [165.725052, 91835.90625], [166.121826, 96320.0625], [169.100952, 118077.484375], [171.116501, 158966.046875], [172.096573, 126020.890625], [173.132233, 539122.6875], [175.10759, 22124088.0], [175.147888, 2460741.75], [177.113754, 58159.851562], [177.127121, 2567536.0], [183.116867, 99233.625], [184.097641, 92574.914062], [185.132568, 374614.8125], [187.148071, 534610.25], [189.127472, 643683.875], [189.163757, 729630.1875], [191.143021, 383744.9375], [197.131317, 143032.5625], [198.111893, 108590.945312], [199.148361, 392811.03125], [201.163712, 2516641.25], [203.142014, 387392.15625], [203.179001, 241001.59375], [211.148193, 487636.75], [212.127686, 318410.0625], [213.163986, 400483.15625], [215.142426, 96033.59375], [215.179306, 1104813.625], [217.159195, 284173.53125], [217.193695, 190650.53125], [217.816818, 97314.0], [221.416702, 77330.304688], [224.12738, 98035.46875], [225.163742, 284173.625], [226.143021, 123124.953125], [227.179489, 404792.28125], [229.159073, 471250.4375], [229.194672, 405497.1875], [231.174301, 207123.84375], [238.144333, 427630.25], [239.179565, 424446.25], [240.159988, 190569.71875], [241.195496, 285422.71875], [243.173691, 461286.875], [243.211578, 181952.953125], [250.143082, 286900.15625], [252.159103, 776271.4375], [257.189941, 474809.15625], [259.204071, 94380.742188], [264.159729, 369867.6875], [265.195648, 146469.96875], [266.174652, 98743.5625], [278.173645, 112685.726562], [292.190399, 213555.09375], [295.24353, 112299.023438], [297.256897, 233941.53125], [303.465393, 86127.851562], [304.190582, 262902.28125], [306.206177, 157597.484375], [311.239594, 107798.953125], [318.205872, 94318.109375], [321.257538, 1572457.375], [332.222412, 281395.9375], [337.252655, 208680.625], [339.267761, 2070193.375], [353.267853, 93531.078125], [414.299683, 1545046.875], [443.326416, 4177159.75], [461.33606, 188735.734375], [513.368042, 195613.296875], [588.400024, 27130140.0], [588.591858, 176693.28125], [606.410583, 27886816.0]], "ms2_explained_intensity": 0.7942}, {"metadata": {"COMPOUND_NAME": "glycylvaline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "606.411000", "EXACTMASS": "605.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C33H55N3O7/c1-18(2)30(31(42)43)36-27(39)16-34-21-10-12-32(4)20(14-21)15-25(37)29-23-8-7-22(33(23,5)13-11-24(29)32)19(3)6-9-26(38)35-17-28(40)41/h18-25,29-30,34,37H,6-17H2,1-5H3,(H,35,38)(H,36,39)(H,40,41)(H,42,43)/t19-,20+,21?,22-,23+,24+,25-,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358042", "EXTRACTSCAN": "954", "SCANS": "614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "614", "FORMULA": "C33H55N3O7", "INCHIAUX": "AHNNQSPIZPFWBF-YCXAUPHCSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a6r-1910025000-496f93c7a4ac2daecf7d"}, "peaks": [[65.377678, 346149.09375], [67.374931, 111526.726562], [67.378952, 913110.4375], [70.065651, 76087.882812], [72.07785, 65929.867188], [72.08149, 784214.75], [76.039993, 516547.5], [81.070427, 250406.078125], [83.086288, 54502.898438], [85.32563, 56703.820312], [92.549026, 215502.65625], [92.555344, 130114.195312], [93.070236, 157941.546875], [95.085991, 264119.4375], [105.070168, 141596.859375], [107.085991, 307671.5625], [109.101273, 256473.328125], [112.075928, 56441.792969], [114.103012, 145660.3125], [116.070831, 221596.28125], [118.086411, 3141537.25], [119.085709, 219982.4375], [121.101387, 357209.25], [123.11673, 115892.757812], [129.102249, 8103713.0], [130.098083, 92797.578125], [131.085709, 118180.492188], [133.101135, 434690.875], [135.11702, 451355.0], [145.100815, 176964.046875], [147.116638, 636717.25], [149.132385, 597282.75], [151.111938, 76465.617188], [151.599533, 57300.679688], [156.065659, 162656.65625], [157.097122, 1268497.75], [158.080978, 651673.6875], [158.092728, 225037.171875], [159.116806, 353267.3125], [161.132355, 742126.625], [163.111313, 396675.5625], [163.147705, 290887.40625], [169.101303, 64570.460938], [171.116257, 90983.023438], [173.132507, 194316.1875], [175.107529, 9137317.0], [175.147598, 727552.1875], [177.127151, 796786.5], [177.163422, 61384.320312], [183.11618, 80883.070312], [184.098022, 65900.960938], [185.132324, 213744.09375], [187.148224, 155149.46875], [189.127167, 259530.015625], [189.163452, 244442.921875], [191.142792, 192724.53125], [197.132462, 121929.789062], [199.147827, 162713.078125], [201.163712, 692264.6875], [203.142899, 126978.9375], [203.17865, 91689.1875], [211.148773, 262985.1875], [212.128006, 108910.695312], [213.1633, 235447.46875], [215.179779, 484078.53125], [217.159058, 135396.296875], [217.652695, 58386.019531], [225.163223, 130391.085938], [226.143204, 67001.890625], [227.178925, 134075.234375], [229.1586, 270801.96875], [229.194778, 147431.015625], [231.174179, 114272.632812], [238.143799, 200974.703125], [239.178986, 234905.578125], [240.162552, 61266.847656], [241.195297, 109764.226562], [243.174149, 72125.117188], [243.209961, 91011.296875], [250.143127, 107499.742188], [252.158218, 270451.84375], [253.194595, 92242.039062], [255.208649, 63904.839844], [257.189697, 259231.34375], [264.159515, 106037.132812], [265.195862, 64524.773438], [266.173218, 79053.671875], [283.203705, 69770.585938], [292.188446, 62871.308594], [297.258728, 121670.78125], [321.257599, 684173.375], [337.249756, 121491.039062], [339.267914, 868889.375], [355.263611, 81652.234375], [368.296112, 69224.796875], [386.305725, 122381.78125], [396.288879, 109133.085938], [414.300659, 679608.4375], [443.327026, 949573.6875], [461.336548, 781531.0625], [503.382446, 106539.664062], [529.35968, 82710.304688], [547.376038, 132773.234375], [588.399841, 6981803.5], [606.41156, 18500492.0], [607.415649, 252471.59375]], "ms2_explained_intensity": 0.7123}, {"metadata": {"COMPOUND_NAME": "Histidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "587.380000", "EXACTMASS": "586.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H50N4O6/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(9-11-32(22,23)3)31(2)10-8-20(12-19(31)13-26(29)37)36-25(30(41)42)14-21-15-33-17-35-21/h15,17-20,22-26,29,36-37H,4-14,16H2,1-3H3,(H,33,35)(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358043", "EXTRACTSCAN": "955", "SCANS": "615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "615", "FORMULA": "C32H50N4O6", "INCHIAUX": "LEFQZERUFBPCHD-KASKPXDMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052r-0900070000-b4846ae3041edb685bc8"}, "peaks": [[50.631111, 22664.607422], [50.857189, 17559.699219], [64.71299, 20811.144531], [65.260513, 48704.800781], [65.264236, 482333.15625], [67.268028, 29405.189453], [67.957893, 25594.798828], [76.039726, 101608.875], [81.070396, 36906.386719], [83.060913, 44366.976562], [92.552887, 172737.390625], [93.04509, 29789.884766], [95.060623, 49066.0625], [95.085602, 49425.152344], [96.616158, 20606.146484], [104.103508, 23130.732422], [105.069923, 37918.339844], [107.085403, 56972.195312], [109.101303, 38342.324219], [110.06385, 53942.960938], [110.071533, 1918721.125], [110.077667, 24255.304688], [110.079514, 27498.078125], [112.086891, 59969.847656], [119.085602, 54636.75], [121.101097, 57539.960938], [133.100922, 64796.855469], [135.11647, 100031.992188], [141.187912, 21931.5], [145.100357, 25616.791016], [146.842392, 34389.074219], [147.11618, 61684.132812], [149.132629, 118874.382812], [156.076569, 6944146.5], [156.102982, 39208.964844], [158.080811, 157152.0625], [159.116486, 63536.796875], [161.131927, 141456.359375], [163.111526, 66689.03125], [163.14769, 65951.085938], [173.132416, 31869.349609], [175.113068, 31802.824219], [175.147751, 162602.421875], [177.126938, 150927.359375], [187.148499, 29167.966797], [189.126801, 44275.792969], [189.163635, 42046.617188], [191.143494, 32692.802734], [201.164124, 123629.507812], [203.142212, 39175.195312], [211.148438, 46992.914062], [213.163635, 31295.542969], [214.680389, 25437.199219], [215.179474, 102962.015625], [217.276108, 28175.583984], [224.500153, 25348.269531], [227.180069, 41692.957031], [229.158646, 41840.125], [231.174896, 30156.351562], [238.144226, 48230.863281], [239.180252, 37835.261719], [242.983536, 24106.449219], [243.172546, 28540.964844], [243.210663, 23435.925781], [252.159561, 55765.4375], [257.186951, 28956.355469], [321.256592, 103775.71875], [339.267944, 143602.5], [414.298462, 76502.195312], [525.377747, 67712.695312], [541.374451, 201957.515625], [543.388916, 52719.351562], [569.368591, 128533.609375], [587.379578, 8876854.0]], "ms2_explained_intensity": 0.5527}, {"metadata": {"COMPOUND_NAME": "Histidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "587.379000", "EXACTMASS": "586.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H50N4O6/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(9-11-32(22,23)3)31(2)10-8-20(12-19(31)13-26(29)37)36-25(30(41)42)14-21-15-33-17-35-21/h15,17-20,22-26,29,36-37H,4-14,16H2,1-3H3,(H,33,35)(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358044", "EXTRACTSCAN": "956", "SCANS": "616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "616", "FORMULA": "C32H50N4O6", "INCHIAUX": "LEFQZERUFBPCHD-KASKPXDMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052r-1800090000-55f8d72eb2602de0898f"}, "peaks": [[61.704842, 6315.107422], [63.262798, 16464.960938], [63.699989, 5379.101074], [65.260513, 16588.392578], [65.264236, 120249.257812], [66.899559, 4915.834473], [68.035797, 6165.769531], [76.039841, 21708.501953], [81.070351, 9231.806641], [83.060806, 12478.543945], [92.552193, 40053.933594], [93.070412, 7302.583496], [95.060631, 15299.595703], [95.085663, 9068.786133], [107.085838, 12993.822266], [109.100777, 7672.227051], [110.063881, 15960.055664], [110.071541, 443041.6875], [112.08712, 22304.933594], [113.502991, 6527.334961], [119.085274, 15820.896484], [121.101196, 24988.482422], [133.101196, 17286.044922], [135.116806, 22219.675781], [146.842484, 7729.307129], [147.116348, 30234.113281], [149.131943, 32350.84375], [156.07663, 1529081.5], [157.102234, 6783.306152], [158.081039, 34591.070312], [159.116653, 16285.304688], [161.131821, 30340.833984], [163.111588, 24770.21875], [163.148026, 21972.765625], [168.367828, 7432.103516], [170.095901, 7261.376953], [172.098007, 6872.875488], [175.148209, 30251.007812], [177.127838, 47743.050781], [180.201172, 7842.489258], [188.766907, 7052.578125], [189.126343, 10808.692383], [189.163544, 9498.864258], [191.143631, 9611.65625], [201.163071, 30581.388672], [215.17923, 16245.551758], [217.158798, 8054.268066], [229.158798, 12113.518555], [238.143326, 8843.794922], [239.178925, 8421.358398], [252.160553, 14408.34375], [257.189972, 13370.402344], [284.018555, 6895.420898], [321.257141, 19383.619141], [339.267731, 24418.216797], [342.33252, 6984.605957], [382.824005, 6804.109375], [414.296661, 13135.035156], [523.364075, 57749.6875], [525.379883, 23996.308594], [541.374023, 61354.5625], [543.389221, 20647.044922], [569.368469, 242966.75], [587.379822, 2184244.0], [587.575256, 15895.416992], [588.388, 7502.094727]], "ms2_explained_intensity": 0.5536}, {"metadata": {"COMPOUND_NAME": "Histidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "587.380000", "EXACTMASS": "586.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H50N4O6/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(9-11-32(22,23)3)31(2)10-8-20(12-19(31)13-26(29)37)36-25(30(41)42)14-21-15-33-17-35-21/h15,17-20,22-26,29,36-37H,4-14,16H2,1-3H3,(H,33,35)(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358045", "EXTRACTSCAN": "957", "SCANS": "617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "617", "FORMULA": "C32H50N4O6", "INCHIAUX": "LEFQZERUFBPCHD-KASKPXDMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052r-1900080000-25ff4de3a7e709abde94"}, "peaks": [[58.056839, 110631.03125], [60.152328, 205886.515625], [64.290298, 110931.382812], [65.260551, 478151.375], [65.264328, 3549757.75], [67.135361, 111384.625], [67.958267, 131032.640625], [76.039803, 608680.6875], [81.070381, 306130.5], [83.060806, 773867.5], [90.857117, 135396.859375], [92.548264, 386692.65625], [92.554817, 499756.96875], [93.045227, 268480.09375], [93.070282, 130374.28125], [95.06076, 765798.1875], [95.085922, 280282.5625], [107.0858, 369564.4375], [109.101097, 362476.5625], [110.071541, 21009658.0], [112.087257, 813229.75], [119.085182, 307712.53125], [121.10125, 500706.0], [124.086906, 168461.578125], [133.101105, 604383.25], [135.11673, 539802.8125], [145.044006, 127787.179688], [145.101074, 379267.625], [146.842178, 254962.21875], [147.116898, 770528.5], [149.132553, 399445.34375], [156.07663, 42374764.0], [158.080887, 828280.875], [159.116638, 530025.3125], [161.131943, 925954.5], [163.111908, 458837.5], [163.148224, 491214.21875], [173.132385, 259856.046875], [175.111893, 506605.65625], [175.147934, 566379.3125], [177.127182, 716296.1875], [187.147644, 260579.953125], [189.127151, 398344.34375], [189.162918, 203552.703125], [191.142654, 168372.1875], [199.148056, 253241.625], [201.163712, 584146.5], [203.142029, 144925.609375], [211.148407, 495383.3125], [213.1633, 237353.671875], [215.178711, 325864.25], [225.164398, 201560.8125], [229.158829, 326481.5], [239.179657, 353994.6875], [243.174347, 201918.03125], [243.209763, 237567.46875], [257.190002, 328107.0625], [321.258392, 465092.15625], [339.268188, 480006.25], [414.301727, 180962.640625], [523.361023, 330027.5], [525.378174, 554583.1875], [541.374023, 4268751.0], [541.456909, 179231.9375], [543.387024, 591966.75], [569.368408, 943127.25], [587.186218, 425941.6875], [587.379517, 65113536.0], [587.52832, 260639.546875], [587.574158, 515974.96875]], "ms2_explained_intensity": 0.5523}, {"metadata": {"COMPOUND_NAME": "Histidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "609.362000", "EXACTMASS": "586.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H50N4O6/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(9-11-32(22,23)3)31(2)10-8-20(12-19(31)13-26(29)37)36-25(30(41)42)14-21-15-33-17-35-21/h15,17-20,22-26,29,36-37H,4-14,16H2,1-3H3,(H,33,35)(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358046", "EXTRACTSCAN": "958", "SCANS": "618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "618", "FORMULA": "C32H50N4O6", "INCHIAUX": "LEFQZERUFBPCHD-KASKPXDMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0a4i-0100009000-0518e6fcb9ce4e3b9322"}, "peaks": [[51.19939, 2431.987793], [64.219971, 2513.613525], [67.702789, 7077.55957], [67.706734, 55644.84375], [67.714012, 3519.595215], [70.065849, 6870.67334], [71.492882, 2879.15332], [74.201141, 2713.14502], [89.576591, 2630.741943], [92.548073, 7560.000977], [92.554657, 10886.479492], [114.102913, 7321.333008], [115.105766, 3718.930908], [116.070557, 5219.154785], [117.042343, 6515.591797], [120.065567, 3967.04834], [130.0979, 3695.852051], [132.053329, 9296.723633], [133.037201, 34191.867188], [134.068268, 5030.67627], [158.092972, 5211.07959], [178.058411, 74665.289062], [224.074341, 3444.046387], [320.087616, 3418.76709], [342.099487, 3305.862549], [448.95224, 3654.692627], [449.157501, 3884.864746], [454.290131, 6361.29541], [471.317627, 23720.892578], [483.318146, 9002.254883], [516.305786, 4472.188965], [534.330139, 22950.478516], [547.355652, 4924.38623], [550.377747, 3628.235596], [563.354248, 16945.601562], [565.369995, 12415.771484], [591.341919, 11136.44043], [609.359741, 968962.5], [610.361938, 6989.408691]], "ms2_explained_intensity": 0.1993}, {"metadata": {"COMPOUND_NAME": "Histidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "609.361000", "EXACTMASS": "586.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H50N4O6/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(9-11-32(22,23)3)31(2)10-8-20(12-19(31)13-26(29)37)36-25(30(41)42)14-21-15-33-17-35-21/h15,17-20,22-26,29,36-37H,4-14,16H2,1-3H3,(H,33,35)(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358047", "EXTRACTSCAN": "959", "SCANS": "619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "619", "FORMULA": "C32H50N4O6", "INCHIAUX": "LEFQZERUFBPCHD-KASKPXDMSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0a4i-0100109000-4efac871eb7ca4f2253a"}, "peaks": [[52.36858, 3336.380127], [58.315079, 2646.547363], [59.67392, 2656.480957], [67.702881, 8213.254883], [67.706734, 59786.503906], [74.173286, 2834.744629], [92.548737, 14058.164062], [92.555229, 11014.981445], [101.497047, 3092.181396], [116.070518, 5796.258301], [121.101677, 3144.707031], [133.037201, 25517.705078], [147.173706, 3293.347656], [152.337326, 4934.374023], [161.031601, 3276.537598], [178.058472, 131882.140625], [255.681671, 3143.762695], [282.12207, 3353.189941], [362.481567, 3357.737549], [434.578033, 3321.813477], [453.307159, 11482.571289], [454.293457, 18027.873047], [471.319031, 64743.628906], [472.32959, 3517.235107], [483.319733, 12453.928711], [488.32431, 4915.224121], [488.95224, 3928.274658], [489.356628, 3811.93042], [490.341278, 7346.947754], [533.097534, 3648.438965], [534.331299, 27332.648438], [545.344299, 6197.166504], [547.359314, 17613.876953], [563.349731, 15166.394531], [565.370422, 9951.518555], [587.381287, 5643.041504], [591.346924, 32573.761719], [609.361145, 1109317.25], [610.36676, 8494.03418], [630.80011, 4434.583008]], "ms2_explained_intensity": 0.2467}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.335000", "EXACTMASS": "548.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O5S/c1-17(4-7-25(34)31-16-26(35)36)20-5-6-21-27-22(9-12-30(20,21)3)29(2)11-8-19(14-18(29)15-24(27)33)32-23-10-13-38-28(23)37/h17-24,27,32-33H,4-16H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358048", "EXTRACTSCAN": "960", "SCANS": "620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "620", "FORMULA": "C30H48N2O5S", "INCHIAUX": "FBIWIKCITASFLF-WMSGVQFFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001j-1952180000-da6ff50715acf0f6ed94"}, "peaks": [[50.49884, 93661.078125], [55.055141, 151938.3125], [56.05019, 183406.515625], [57.063641, 94769.007812], [59.032768, 183326.453125], [59.035969, 1794771.5], [61.03717, 1223418.625], [63.451859, 90324.648438], [67.055099, 189279.578125], [75.561043, 102321.640625], [76.039978, 2796490.25], [81.070511, 854063.25], [83.086082, 125717.726562], [85.065247, 401569.40625], [85.359161, 91844.953125], [90.03772, 1694393.0], [91.054848, 149700.875], [92.548523, 350164.28125], [92.555092, 319729.71875], [93.070396, 576983.375], [95.08596, 1035551.5], [105.070183, 571213.1875], [107.085854, 1240415.25], [109.065208, 110338.21875], [109.10141, 844474.125], [112.076012, 127419.257812], [114.055634, 120282.46875], [118.032257, 2709112.75], [118.086349, 200840.46875], [119.085617, 1042189.9375], [121.101349, 1378297.25], [123.117157, 342700.3125], [125.096283, 336584.25], [130.049667, 170641.546875], [131.085739, 456940.34375], [133.101151, 1699377.75], [135.11676, 2552977.25], [137.096069, 375832.125], [142.049561, 115796.585938], [143.085724, 180574.6875], [145.101059, 767489.625], [147.116684, 2656108.5], [149.096207, 472873.5], [149.132446, 3864756.75], [151.111633, 301441.9375], [156.065277, 704742.9375], [157.101227, 342933.40625], [158.070648, 116772.703125], [158.081085, 4892207.5], [158.094391, 164729.140625], [159.116699, 1602209.875], [161.096588, 213659.09375], [161.118774, 175462.5], [161.132324, 3831606.0], [163.111649, 2181535.75], [163.147903, 1946929.75], [165.127823, 173566.09375], [166.123413, 150926.640625], [169.101288, 157599.015625], [171.116592, 373639.09375], [172.097107, 387782.40625], [173.132385, 1037446.4375], [175.111542, 1045656.5], [175.136078, 95219.453125], [175.147934, 6104590.5], [175.163361, 245130.59375], [177.111389, 118160.390625], [177.115295, 87970.382812], [177.127258, 4584755.0], [177.143127, 148492.296875], [177.16217, 222424.421875], [183.117386, 188280.75], [184.097748, 200887.1875], [185.132263, 1035303.5625], [186.11232, 224947.421875], [187.14798, 1276489.25], [189.127396, 1525512.625], [189.143402, 141254.359375], [189.146698, 150856.578125], [189.163239, 1601705.75], [191.143173, 1348879.0], [197.13179, 366058.75], [198.113342, 306338.0625], [199.147934, 777511.5625], [201.163574, 5199248.0], [203.14296, 665159.0625], [203.17865, 600506.125], [205.159454, 243950.109375], [210.113052, 196391.625], [211.147827, 1353685.375], [212.12825, 673508.125], [213.1633, 876155.25], [215.145233, 151881.65625], [215.179123, 3133745.0], [217.158691, 913313.875], [217.195297, 306760.8125], [224.127823, 516140.46875], [225.163345, 880747.6875], [226.143326, 505714.96875], [227.179001, 797978.9375], [229.158936, 1008156.75], [229.19458, 892929.8125], [231.174088, 767063.6875], [233.189285, 149325.734375], [237.161148, 142500.640625], [238.143326, 1835495.5], [239.17894, 1122431.375], [240.159775, 489539.0625], [241.195389, 631968.5], [243.174286, 909648.5625], [243.210571, 1074072.875], [245.190262, 253830.0], [249.464661, 122943.101562], [250.142654, 511596.4375], [251.180328, 212931.90625], [252.158981, 1829722.75], [253.194687, 289629.34375], [255.211533, 178183.625], [257.189362, 1265836.0], [264.158875, 1173397.625], [265.195312, 468503.96875], [266.174286, 868215.125], [271.204315, 148039.953125], [278.17453, 378880.78125], [279.211182, 291332.9375], [280.191345, 156943.515625], [292.190826, 638044.0], [295.241638, 310059.0], [297.224091, 199137.15625], [297.257355, 586496.6875], [304.190399, 720671.625], [306.204895, 501423.90625], [311.236053, 146951.90625], [311.270966, 254137.5625], [318.206879, 431862.71875], [319.24411, 152421.265625], [320.221985, 154320.375], [321.226685, 97308.828125], [321.257202, 4651260.0], [321.295685, 179077.34375], [332.221008, 931245.0625], [337.254883, 160412.390625], [339.267853, 7223832.0], [359.48468, 126027.1875], [396.28891, 186453.40625], [414.299866, 11371320.0], [456.291748, 164753.296875], [469.343109, 234565.65625], [503.328583, 888854.6875], [521.338745, 194704.640625], [531.159424, 203012.828125], [531.324707, 32726120.0], [549.334717, 24343190.0]], "ms2_explained_intensity": 0.8462}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.338000", "EXACTMASS": "548.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N2O5S/c1-17(4-7-25(34)31-16-26(35)36)20-5-6-21-27-22(9-12-30(20,21)3)29(2)11-8-19(14-18(29)15-24(27)33)32-23-10-13-38-28(23)37/h17-24,27,32-33H,4-16H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358049", "EXTRACTSCAN": "961", "SCANS": "621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "621", "FORMULA": "C30H48N2O5S", "INCHIAUX": "FBIWIKCITASFLF-WMSGVQFFSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0002-1941150000-fbdbe14f51cf5b66a912"}, "peaks": [[55.029812, 35878.894531], [55.05492, 75939.09375], [55.05759, 35230.625], [58.908279, 40148.492188], [59.04179, 47619.945312], [59.61668, 48404.984375], [61.039879, 77195.75], [61.04319, 639042.1875], [67.054832, 49049.605469], [72.08152, 1341278.0], [72.085648, 54426.386719], [76.040077, 701437.5], [79.054802, 78771.789062], [81.070419, 283684.6875], [83.086143, 89335.671875], [85.065369, 55120.429688], [92.553093, 310354.21875], [93.070374, 188688.234375], [95.085953, 349260.65625], [105.07045, 169983.515625], [107.08577, 474556.0625], [109.101349, 207209.96875], [111.080597, 54631.046875], [111.887177, 42538.269531], [112.076187, 52669.601562], [116.070709, 91589.65625], [118.032417, 122330.632812], [118.077698, 115480.851562], [118.079857, 93530.335938], [118.086433, 5251329.5], [119.08609, 161187.046875], [121.101349, 436192.375], [123.116768, 92904.945312], [125.096321, 103499.0625], [125.947083, 42622.679688], [129.102417, 149188.875], [131.085602, 94389.921875], [133.101105, 466483.34375], [135.11673, 650785.0625], [137.096054, 105578.0625], [137.34465, 51457.796875], [143.085892, 50025.300781], [145.100937, 322873.25], [147.116623, 892253.5], [147.738861, 46597.402344], [149.005646, 47081.464844], [149.096024, 127829.671875], [149.132523, 1207419.375], [151.111954, 114911.796875], [156.064972, 234813.328125], [157.100021, 88735.851562], [158.0811, 1532737.125], [159.116852, 430208.9375], [161.132339, 1094153.0], [163.111496, 645407.5625], [163.148056, 519538.3125], [165.127228, 121739.15625], [169.101486, 50914.535156], [171.116837, 154711.78125], [172.096542, 135844.640625], [173.132843, 293467.65625], [175.110855, 401880.34375], [175.148026, 1427217.25], [177.127258, 977145.375], [177.141174, 73213.789062], [177.163483, 79788.390625], [183.11673, 63144.773438], [184.096878, 76004.914062], [185.132614, 381150.65625], [186.112823, 64406.195312], [187.148041, 348825.5625], [189.127274, 428946.59375], [189.163589, 498977.78125], [191.142715, 322464.5], [197.133011, 116842.523438], [198.112213, 90954.429688], [199.148193, 226314.703125], [201.163544, 1483708.125], [203.143265, 182542.03125], [203.179123, 229069.875], [205.159393, 131540.5625], [210.112, 77414.335938], [211.147156, 297344.90625], [212.128525, 173261.65625], [213.164047, 306488.5], [215.146027, 91610.742188], [215.179077, 820200.4375], [217.159302, 190622.65625], [217.195618, 154985.234375], [219.173965, 45975.550781], [224.129135, 138479.375], [225.163361, 216959.109375], [226.144608, 93039.101562], [227.179077, 207499.015625], [229.158051, 350577.78125], [229.19313, 257569.21875], [231.175568, 198858.859375], [232.25383, 46780.066406], [238.143448, 545856.0], [239.179672, 328357.5625], [240.159485, 129383.289062], [241.194885, 133604.65625], [243.173492, 268133.65625], [243.21022, 300021.90625], [245.190018, 58095.828125], [250.14389, 174289.59375], [252.159225, 512907.25], [255.212357, 81045.523438], [257.189484, 475058.78125], [257.217896, 43680.261719], [257.227112, 47972.203125], [264.159119, 350536.25], [265.195312, 92485.132812], [266.175049, 215453.109375], [269.39267, 45843.542969], [271.204346, 50135.609375], [278.176453, 123357.171875], [279.210327, 55731.730469], [280.190826, 107997.195312], [292.189911, 127753.179688], [294.208435, 44295.457031], [295.2435, 55724.273438], [297.258209, 170942.875], [304.191284, 190913.65625], [306.206421, 140521.296875], [308.221619, 76198.921875], [311.239441, 61643.679688], [311.273834, 81307.601562], [318.206848, 107946.25], [320.22229, 78369.742188], [321.222412, 31970.330078], [321.25705, 1401366.0], [332.221252, 227052.5625], [334.991669, 45956.414062], [339.267883, 1911592.5], [396.288544, 62024.4375], [414.254486, 51780.671875], [414.299835, 4136872.25], [466.310913, 45855.515625], [503.389038, 61430.808594], [531.323059, 120189.703125], [531.385376, 733478.4375], [549.390442, 12199394.0], [549.478577, 99715.382812]], "ms2_explained_intensity": 0.7157}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.405000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-6-18(2)29(30(39)40)34-21-11-13-31(4)20(15-21)16-25(35)28-23-9-8-22(32(23,5)14-12-24(28)31)19(3)7-10-26(36)33-17-27(37)38/h18-25,28-29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20-,21?,22+,23-,24-,25+,28-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358050", "EXTRACTSCAN": "962", "SCANS": "622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "622", "FORMULA": "C32H54N2O6", "INCHIAUX": "ACASRDLLADJDHF-FRXMEXBFSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-2931070000-428c1a856507b6ded760"}, "peaks": [[56.030041, 7376.894043], [61.198551, 7558.352051], [62.04406, 8325.345703], [62.506111, 7485.415039], [62.59692, 21568.388672], [62.60043, 74625.9375], [64.091911, 7890.123535], [69.070633, 9298.398438], [69.95475, 7606.02832], [70.980827, 7988.198242], [76.04007, 58584.875], [78.141953, 8140.666504], [81.070282, 26414.697266], [86.097031, 232610.796875], [92.554047, 52196.480469], [93.070137, 15496.300781], [95.085983, 38176.964844], [100.382446, 8706.803711], [101.254204, 10886.229492], [104.052979, 12252.412109], [105.070198, 11102.986328], [107.085838, 31643.542969], [109.101517, 33067.035156], [116.070717, 55031.671875], [119.085587, 28763.789062], [121.101143, 46365.21875], [123.116669, 14712.213867], [125.096024, 11310.907227], [131.08551, 17438.375], [132.047791, 36108.210938], [132.101822, 441676.40625], [132.111801, 18804.197266], [133.06044, 9915.645508], [133.100983, 35714.390625], [135.116913, 61577.785156], [145.101166, 31528.515625], [147.116699, 82747.140625], [149.13237, 70333.445312], [151.111603, 13571.977539], [156.064911, 21532.388672], [157.100754, 22486.892578], [158.081024, 115797.28125], [159.116211, 51649.1875], [161.132584, 91860.84375], [163.111465, 56783.273438], [163.147873, 46840.980469], [171.116425, 11709.384766], [173.132339, 31218.724609], [175.111465, 51477.988281], [175.147537, 71457.953125], [177.127289, 76145.859375], [183.11702, 10988.797852], [185.132477, 19559.976562], [187.147858, 24887.392578], [189.127518, 56054.554688], [189.163422, 40437.949219], [191.142807, 18256.970703], [197.131546, 18526.160156], [199.147873, 31553.777344], [201.163635, 84590.054688], [203.142532, 27209.025391], [203.178497, 12365.510742], [211.148529, 50343.5625], [212.128143, 15587.084961], [213.163788, 34105.464844], [215.143188, 11754.042969], [215.178848, 51020.785156], [217.158432, 22767.244141], [225.163773, 15561.12207], [227.178146, 17998.873047], [229.158524, 42024.621094], [229.19519, 20536.033203], [231.174789, 11114.798828], [238.143173, 39065.605469], [239.178955, 32924.304688], [240.158691, 11834.149414], [241.195068, 13954.914062], [243.173203, 17213.773438], [243.210037, 18214.328125], [250.143707, 23588.466797], [252.159424, 16687.425781], [257.191071, 49091.125], [264.158508, 29263.363281], [292.189789, 10712.352539], [297.25766, 18054.183594], [304.189667, 21140.386719], [321.256989, 83655.0], [322.183929, 9668.166016], [332.221008, 16128.183594], [339.267761, 115884.890625], [414.299683, 106434.8125], [446.930634, 12350.55957], [517.403625, 15903.959961], [527.34436, 26668.605469], [545.381104, 31820.824219], [546.3526, 36358.070312], [563.409302, 1449143.5], [564.356079, 45262.546875]], "ms2_explained_intensity": 0.6258}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.405000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-6-18(2)29(30(39)40)34-21-11-13-31(4)20(15-21)16-25(35)28-23-9-8-22(32(23,5)14-12-24(28)31)19(3)7-10-26(36)33-17-27(37)38/h18-25,28-29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20-,21?,22+,23-,24-,25+,28-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358051", "EXTRACTSCAN": "963", "SCANS": "623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "623", "FORMULA": "C32H54N2O6", "INCHIAUX": "ACASRDLLADJDHF-FRXMEXBFSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03dj-3914250000-e5f8fbb1ea797d9d80b1"}, "peaks": [[51.64098, 2376.878662], [52.248501, 2891.150635], [62.602341, 3825.561035], [62.605309, 5512.48877], [69.641724, 2563.994385], [74.097214, 2694.850342], [76.03997, 46086.113281], [77.043282, 2644.658447], [79.171318, 2780.108154], [81.070679, 4559.555664], [82.538147, 2882.372803], [83.086403, 3287.174316], [92.548157, 10334.457031], [92.554802, 13636.77832], [95.08606, 5057.883301], [96.714432, 2881.032715], [105.070152, 3675.550781], [107.086189, 5468.631836], [108.114388, 2812.665283], [109.10144, 3937.899414], [111.336639, 3057.171631], [112.076233, 3080.146484], [114.162621, 3529.236328], [114.918541, 2775.703125], [119.086052, 3356.721191], [121.101517, 7484.4375], [130.064758, 3421.64209], [132.101807, 55694.707031], [133.060898, 8476.614258], [133.101974, 3537.61377], [135.117188, 7942.920898], [146.060104, 4938.209961], [147.117264, 10356.673828], [148.120575, 3161.096436], [149.133102, 8770.53418], [150.058563, 4518.478027], [154.210983, 2865.519775], [159.116791, 3939.683594], [161.132858, 10192.183594], [162.135635, 3404.685059], [163.148254, 5835.458984], [167.106659, 3234.221191], [168.726547, 2840.457031], [175.14888, 11188.172852], [176.152786, 3252.590576], [177.127502, 8248.329102], [181.122833, 3307.230713], [187.148254, 4050.251709], [188.165115, 8077.713867], [189.12323, 24062.675781], [189.139008, 2794.885742], [189.166412, 9313.588867], [195.13855, 4299.132324], [195.193756, 3755.994385], [202.168686, 3246.907227], [211.149078, 5287.430664], [215.180862, 4345.637695], [218.082916, 4054.61499], [219.085632, 4511.335449], [227.181976, 4592.681641], [229.160507, 3347.828613], [231.813736, 3024.018311], [244.213257, 3347.324951], [277.215485, 4270.15918], [278.220093, 5016.07373], [321.256256, 15222.735352], [335.240784, 5108.246094], [339.267639, 29889.175781], [353.253723, 6181.441895], [357.279938, 6009.375977], [358.283325, 10398.543945], [368.29715, 7229.035645], [394.302734, 3438.134277], [396.290192, 55363.78125], [396.341064, 4847.094238], [414.300842, 31787.128906], [414.371216, 39053.363281], [433.318542, 9478.365234], [527.388245, 11182.489258], [545.444214, 38122.75], [557.615845, 3605.226318], [563.447571, 103556.15625]], "ms2_explained_intensity": 0.6933}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.405000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-6-18(2)29(30(39)40)34-21-11-13-31(4)20(15-21)16-25(35)28-23-9-8-22(32(23,5)14-12-24(28)31)19(3)7-10-26(36)33-17-27(37)38/h18-25,28-29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20-,21?,22+,23-,24-,25+,28-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358052", "EXTRACTSCAN": "964", "SCANS": "624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "624", "FORMULA": "C32H54N2O6", "INCHIAUX": "ACASRDLLADJDHF-FRXMEXBFSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03e9-1931140000-0d351c8bfe40df19b7cc"}, "peaks": [[53.031319, 7458.32666], [53.05722, 7969.646484], [54.375198, 7900.199219], [62.594231, 24281.714844], [62.600441, 79177.835938], [76.040131, 85539.78125], [81.070473, 30480.111328], [85.065063, 12475.640625], [86.097061, 219247.78125], [87.08876, 11736.571289], [92.548622, 35297.230469], [92.555168, 31705.330078], [93.070328, 28788.736328], [95.085831, 33862.144531], [104.053146, 123699.734375], [105.070091, 26810.072266], [107.085617, 39746.554688], [109.101547, 26360.984375], [119.085472, 31682.285156], [121.10154, 68602.5], [131.085419, 10386.821289], [132.04776, 296701.125], [132.101883, 711397.375], [133.101242, 52681.375], [135.116653, 88008.273438], [145.101089, 25120.845703], [147.116867, 85971.648438], [149.132629, 105541.117188], [151.111343, 15020.65918], [156.06514, 20035.277344], [157.100204, 12838.3125], [158.081055, 145824.109375], [159.116745, 58708.636719], [161.132263, 131077.140625], [163.111603, 59062.125], [163.148071, 62349.28125], [165.127686, 12416.584961], [171.11673, 12869.256836], [172.096603, 19348.089844], [173.132141, 26699.310547], [175.111603, 31240.541016], [175.147949, 138682.140625], [177.127762, 137231.8125], [183.11644, 15748.424805], [185.13298, 29330.900391], [187.147705, 35885.976562], [189.127029, 52061.308594], [189.16362, 62373.554688], [191.143082, 24015.501953], [199.14798, 21635.402344], [201.163254, 141425.9375], [203.142334, 25939.251953], [203.179657, 25299.908203], [211.14827, 48496.945312], [212.128036, 12344.633789], [213.162979, 31266.636719], [215.179016, 88615.796875], [217.15773, 19069.841797], [217.194839, 21138.410156], [225.163605, 27995.283203], [227.179428, 37802.273438], [229.158768, 32704.332031], [229.19545, 25897.220703], [231.174118, 19652.308594], [238.142456, 48928.765625], [239.179901, 48078.667969], [240.159302, 14159.15918], [241.195297, 16716.279297], [243.174393, 22106.251953], [243.20961, 24533.339844], [245.189835, 13732.640625], [250.145447, 18312.234375], [252.159332, 58147.386719], [257.190552, 50779.589844], [264.159058, 38648.140625], [266.17514, 24568.197266], [292.190948, 17057.431641], [297.255096, 16003.72168], [304.190582, 19989.832031], [306.207703, 18290.537109], [320.220245, 15216.477539], [321.256744, 155926.140625], [332.2211, 29571.804688], [339.2677, 215695.890625], [414.30014, 332056.5625], [488.542603, 11523.412109], [496.833252, 10981.069336], [501.210449, 10752.530273], [520.53772, 12929.245117], [527.326782, 17048.146484], [545.324646, 82808.195312], [545.397156, 64179.15625], [563.413452, 1318305.875]], "ms2_explained_intensity": 0.6802}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.405000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-6-18(2)29(30(39)40)34-21-11-13-31(4)20(15-21)16-25(35)28-23-9-8-22(32(23,5)14-12-24(28)31)19(3)7-10-26(36)33-17-27(37)38/h18-25,28-29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20-,21?,22+,23-,24-,25+,28-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358053", "EXTRACTSCAN": "965", "SCANS": "625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "625", "FORMULA": "C32H54N2O6", "INCHIAUX": "ACASRDLLADJDHF-FRXMEXBFSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01xt-1942160000-b67ff8485591442dcc59"}, "peaks": [[50.253181, 4299.705078], [52.171539, 3401.757568], [52.26017, 7287.727539], [52.262409, 19280.072266], [57.07074, 4697.418945], [60.59594, 5949.345215], [60.599251, 63985.527344], [62.600471, 57941.921875], [67.055, 9387.194336], [68.195763, 3777.142578], [71.328041, 3971.875488], [76.035583, 9189.972656], [76.039993, 231448.890625], [79.054764, 7529.192383], [81.07045, 33716.53125], [83.086037, 11947.293945], [84.366096, 4712.316895], [84.849083, 4300.268555], [85.0653, 14729.635742], [86.097099, 6213.725586], [91.055023, 10323.24707], [92.550423, 22238.808594], [93.070251, 28485.111328], [95.085892, 53909.425781], [97.102043, 8496.717773], [101.734154, 4904.397949], [105.07032, 35546.59375], [107.0858, 59037.035156], [107.133392, 5003.246582], [109.101318, 37131.960938], [109.973602, 3944.392822], [111.080353, 8895.90625], [112.076103, 15007.332031], [114.055099, 7913.508301], [114.091087, 6079.003418], [116.070374, 5157.849609], [119.085732, 62226.578125], [121.065071, 7441.819824], [121.101242, 71652.71875], [123.07975, 9438.326172], [123.116737, 18035.677734], [125.096222, 28287.529297], [130.049667, 6132.629395], [131.085907, 24798.855469], [132.101837, 564602.125], [133.100967, 85047.671875], [135.11673, 101765.59375], [136.346146, 5813.518066], [137.095825, 13864.34082], [137.132065, 6131.332031], [140.070602, 8252.875], [143.085571, 10989.333984], [145.100906, 50488.457031], [147.116653, 125623.46875], [149.096771, 11826.450195], [149.132339, 162849.25], [151.111725, 25621.322266], [153.126404, 6074.743652], [155.085297, 8358.870117], [156.064941, 11149.706055], [157.101273, 20141.673828], [158.080978, 67950.585938], [159.116608, 102534.421875], [161.095413, 10993.290039], [161.132278, 161241.203125], [163.111481, 99081.179688], [163.147675, 65291.332031], [165.127365, 14161.245117], [166.122787, 6258.976074], [169.101471, 13570.677734], [170.153809, 14266.121094], [171.116547, 31765.660156], [173.131958, 54424.101562], [175.112213, 44899.640625], [175.147919, 256060.40625], [175.163452, 9873.802734], [177.115646, 3740.733154], [177.127182, 217843.171875], [177.142944, 5125.334473], [177.162445, 8971.359375], [183.11673, 16771.220703], [185.132385, 57037.796875], [186.111862, 5775.762207], [187.111786, 7669.679199], [187.147842, 51590.402344], [189.127411, 59625.105469], [189.163605, 62397.449219], [191.142746, 60884.199219], [192.138336, 5251.376465], [194.118622, 6904.240234], [197.132507, 24711.712891], [198.112122, 8543.389648], [199.147995, 54277.375], [201.126831, 7372.189453], [201.163574, 185169.328125], [203.14238, 43028.136719], [203.179535, 24947.40625], [205.158966, 16515.181641], [206.15303, 5358.69043], [209.132187, 7160.274414], [211.147766, 84706.90625], [212.128098, 72853.398438], [213.163223, 64828.746094], [214.143341, 132266.25], [215.143753, 14041.427734], [215.179108, 127507.71875], [217.158325, 35104.457031], [217.194595, 9502.248047], [219.175232, 6530.171387], [220.13269, 8142.460449], [223.151016, 5316.694336], [225.163483, 48995.371094], [227.143829, 5669.48584], [227.178787, 52412.035156], [228.159836, 5569.206055], [229.158844, 61198.515625], [229.19429, 40432.9375], [231.173935, 34017.820312], [234.149384, 10049.822266], [237.164139, 8547.066406], [238.14325, 14303.967773], [239.142197, 7606.973633], [239.178818, 66877.335938], [240.159332, 7732.281738], [241.194717, 32707.943359], [243.173828, 34562.898438], [243.21048, 31047.830078], [245.164261, 4356.18457], [245.190033, 15712.048828], [250.142715, 5529.84668], [250.214661, 4477.533203], [251.178345, 10997.304688], [252.159668, 15317.073242], [253.19458, 8072.590332], [254.177032, 5240.182617], [254.20192, 10150.249023], [255.211258, 12565.588867], [257.188904, 55614.03125], [258.417664, 6276.868164], [265.19516, 22723.466797], [266.17514, 7407.142578], [268.190857, 9094.085938], [271.204559, 9244.40918], [279.211609, 16800.169922], [280.190735, 9162.243164], [281.226166, 7802.855469], [282.20578, 10701.333008], [283.203644, 10274.359375], [294.20639, 44984.441406], [295.24231, 13076.165039], [296.222321, 17237.634766], [297.223572, 11961.842773], [297.257629, 33191.605469], [306.205566, 7200.125], [308.222351, 44415.621094], [311.238617, 7329.299805], [311.273743, 16076.054688], [320.222443, 16806.884766], [321.228455, 4396.816895], [321.257233, 267814.21875], [321.296051, 9541.083984], [322.238159, 16357.339844], [332.220764, 6216.529785], [333.259277, 4970.677734], [334.234741, 7013.061035], [336.253418, 7997.491211], [339.267792, 369847.96875], [340.269623, 6934.455078], [348.252594, 12755.257812], [349.251312, 6792.215332], [359.236847, 10254.114258], [360.25351, 9135.198242], [368.292725, 26193.267578], [374.267548, 6544.665039], [377.247345, 20781.089844], [388.283234, 12378.586914], [395.252411, 5835.234863], [396.288757, 52276.289062], [408.294006, 11179.730469], [414.29953, 65543.96875], [424.284637, 13203.597656], [426.371857, 53253.511719], [434.269012, 28450.417969], [444.381439, 23580.783203], [452.280884, 63217.910156], [452.344116, 11236.139648], [470.303497, 12303.583984], [470.362152, 401113.96875], [470.431885, 5665.189453], [499.389862, 23640.273438], [527.309814, 42820.558594], [545.394531, 1168514.125], [546.398376, 6689.727539], [563.40564, 1049497.0]], "ms2_explained_intensity": 0.8583}, {"metadata": {"COMPOUND_NAME": "Isoleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.404000", "EXACTMASS": "562.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C32H54N2O6/c1-6-18(2)29(30(39)40)34-21-11-13-31(4)20(15-21)16-25(35)28-23-9-8-22(32(23,5)14-12-24(28)31)19(3)7-10-26(36)33-17-27(37)38/h18-25,28-29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20-,21?,22+,23-,24-,25+,28-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358054", "EXTRACTSCAN": "966", "SCANS": "626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "626", "FORMULA": "C32H54N2O6", "INCHIAUX": "ACASRDLLADJDHF-FRXMEXBFSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-1942360000-3d11ecb3f3ef7bd55757"}, "peaks": [[57.45816, 2539.531982], [60.590641, 3249.208984], [60.59903, 7110.403809], [62.594372, 10623.178711], [62.60043, 25307.720703], [67.054916, 3101.027588], [71.217323, 2645.744141], [76.039978, 72427.929688], [81.070259, 12882.52832], [83.086082, 4711.089355], [85.065163, 6063.859863], [86.097183, 17427.751953], [88.113022, 3262.725586], [90.037453, 7333.568848], [92.550911, 21568.199219], [93.070137, 10352.488281], [95.085823, 11632.166016], [98.241547, 2849.338379], [104.070488, 9664.939453], [105.069862, 7583.208984], [107.08596, 16161.324219], [109.101311, 14300.947266], [114.054832, 3609.313721], [119.085701, 16881.033203], [121.101257, 28157.935547], [123.079979, 3803.695068], [123.117027, 4204.408691], [125.096169, 7931.771973], [131.085434, 11537.410156], [132.047668, 8680.617188], [132.101837, 139129.5625], [133.101257, 29054.613281], [135.116867, 32043.078125], [137.095749, 6917.534668], [143.085327, 6126.954102], [145.101181, 20176.451172], [147.116898, 33571.125], [149.095413, 5700.432617], [149.132355, 38001.773438], [150.058105, 25436.599609], [151.112061, 6319.27832], [156.06488, 10651.641602], [157.101089, 8125.880371], [158.068893, 6020.955566], [158.081055, 62889.207031], [159.084122, 3381.491455], [159.116592, 33151.613281], [161.132385, 50304.914062], [163.11145, 30325.5625], [163.148453, 18956.630859], [171.116409, 9995.137695], [172.096069, 3777.848877], [173.132324, 21999.341797], [175.111603, 16062.672852], [175.147781, 54225.386719], [177.127304, 59041.964844], [177.142929, 4516.556152], [183.116013, 7620.846191], [184.098083, 5891.598145], [185.132965, 18579.052734], [186.112503, 6109.223145], [187.147888, 16042.143555], [188.070557, 7365.958496], [189.128189, 24301.605469], [189.163635, 19789.25], [191.1427, 13075.231445], [197.132645, 11542.103516], [198.112213, 4503.839355], [199.14769, 17206.550781], [201.163574, 70894.828125], [203.142975, 11484.436523], [203.179108, 9576.291016], [205.157639, 4884.327637], [209.131012, 4886.125488], [211.148224, 23179.34375], [212.128159, 7926.431641], [213.163849, 18670.070312], [214.143997, 8314.351562], [215.143509, 7080.384277], [215.179382, 31197.261719], [217.158218, 12775.782227], [217.19426, 5044.617676], [221.131821, 4484.776367], [225.164062, 18641.625], [227.143311, 5176.239746], [227.178009, 11226.019531], [228.181259, 5273.118164], [229.158951, 16366.563477], [229.194229, 14704.55957], [231.174454, 10062.799805], [238.143997, 17164.341797], [239.178543, 18600.767578], [241.195694, 7282.995117], [243.173859, 10463.117188], [243.21019, 9428.766602], [249.164032, 3645.904297], [250.143463, 6556.746582], [252.158905, 15194.633789], [253.158157, 4593.438477], [257.188202, 17270.535156], [264.158752, 12373.764648], [265.191162, 4525.585449], [266.176331, 3723.153809], [278.176178, 4387.564453], [292.189911, 8573.366211], [295.240601, 4997.297852], [297.221863, 5048.101074], [297.257904, 8625.083008], [303.209564, 6103.007812], [304.18808, 6625.675293], [311.235504, 6747.023438], [311.27063, 3951.505127], [321.21994, 19719.322266], [321.257355, 52493.214844], [322.474243, 3990.723633], [331.238586, 5264.378418], [332.221313, 5158.231445], [339.230438, 8722.319336], [339.267609, 75167.976562], [349.211609, 4099.980957], [349.251709, 17253.775391], [359.235352, 7122.645996], [377.243713, 16326.958008], [396.290222, 8037.593262], [406.272095, 4743.757324], [412.356689, 6183.814941], [414.299927, 67234.179688], [424.284546, 39668.074219], [426.372375, 6892.846191], [434.265625, 11535.014648], [440.319641, 8244.583984], [441.281189, 5727.991699], [442.292145, 21820.705078], [444.384125, 9489.533203], [452.2771, 49700.21875], [469.274811, 7540.412598], [470.284821, 45448.144531], [470.361176, 50494.335938], [488.302704, 17034.314453], [488.367676, 4493.00293], [499.313354, 6207.405273], [509.300598, 4243.580078], [517.322327, 6259.891602], [517.39325, 3787.675781], [524.352173, 3857.564697], [527.309143, 32030.046875], [528.305908, 6351.259766], [545.313843, 66649.0], [545.393188, 160108.390625], [563.336731, 100867.804688], [563.415222, 376052.1875]], "ms2_explained_intensity": 0.7747}, {"metadata": {"COMPOUND_NAME": "Lysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.417000", "EXACTMASS": "577.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O6/c1-19(7-10-27(37)34-18-28(38)39)22-8-9-23-29-24(12-14-32(22,23)3)31(2)13-11-21(16-20(31)17-26(29)36)35-25(30(40)41)6-4-5-15-33/h19-26,29,35-36H,4-18,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358055", "EXTRACTSCAN": "967", "SCANS": "627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "627", "INCHIAUX": "IFOFKWFZEXWKAY-JBBBHENGSA-N", "FORMULA": "C32H55N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-1910060000-ad095273147b5bfc6fd4"}, "peaks": [[59.878349, 2896.766602], [62.263302, 2738.770996], [64.264328, 22712.806641], [64.268272, 47220.480469], [65.637871, 2767.338135], [70.065781, 5886.577637], [76.040047, 16422.759766], [81.070374, 7134.918945], [83.086143, 4790.596191], [84.044777, 10497.592773], [84.076469, 3258.470215], [84.081413, 59415.039062], [92.548889, 9075.19043], [92.555, 4684.882324], [93.070251, 4383.507812], [95.085823, 11341.21582], [97.271606, 3001.966797], [101.07103, 8434.209961], [105.070038, 7174.530273], [107.08564, 11301.621094], [109.101257, 9035.824219], [116.070801, 8306.123047], [119.085403, 11607.048828], [121.101257, 15860.064453], [125.096207, 3940.598389], [129.102142, 16765.058594], [130.040344, 6806.758301], [130.049927, 127577.382812], [130.086227, 222072.59375], [130.100784, 4699.053223], [131.085312, 3634.647949], [133.101639, 19067.621094], [135.116882, 27493.283203], [145.100739, 11119.520508], [147.065048, 7614.910645], [147.076263, 110486.59375], [147.094986, 3823.346924], [147.112595, 200121.484375], [148.060837, 5067.758301], [149.132111, 30481.828125], [156.064987, 7967.099609], [156.076813, 8221.106445], [157.100311, 3562.392578], [158.08107, 43946.464844], [159.116791, 19812.314453], [161.132446, 31255.117188], [163.111618, 22317.339844], [163.147537, 17905.582031], [168.222443, 3335.5], [171.117477, 4728.85791], [172.097061, 4252.731934], [173.132385, 14236.744141], [173.571243, 3717.471191], [175.111374, 12406.308594], [175.147659, 32062.896484], [177.127335, 41813.8125], [177.163528, 3633.270508], [184.096436, 5227.66748], [185.132156, 10301.022461], [187.148148, 11053.678711], [189.127472, 11951.012695], [189.163712, 13987.673828], [191.142715, 13815.90918], [197.13269, 4832.532227], [198.112167, 5888.659668], [199.148087, 7904.603027], [199.189133, 3995.857666], [201.163803, 27289.482422], [203.142578, 11173.010742], [203.177948, 8624.435547], [209.131943, 3338.507812], [211.147751, 9278.793945], [213.163269, 10910.442383], [215.144836, 4418.277344], [215.179596, 20374.457031], [217.158386, 5340.385742], [224.129883, 3893.439453], [225.163422, 5826.253418], [226.143997, 3876.868652], [227.178726, 8489.919922], [229.158646, 12497.71875], [229.194046, 4130.249512], [231.174164, 8294.833984], [238.143478, 11237.073242], [239.178482, 12033.887695], [241.195572, 3531.96582], [243.173874, 8119.931641], [243.209976, 9220.213867], [250.143112, 3732.707031], [252.159378, 10206.084961], [257.189758, 7819.200684], [264.15979, 7636.257324], [265.195374, 4812.833984], [266.174164, 6577.960938], [278.174896, 4758.771484], [297.256897, 5907.685547], [304.190125, 4761.955078], [321.258301, 28127.859375], [332.220978, 6013.469727], [339.267151, 37471.582031], [414.299591, 35168.933594], [446.199677, 3971.515869], [449.337067, 5100.686523], [533.399414, 4344.047852], [560.397156, 52582.578125], [561.392029, 19985.132812], [578.419495, 810710.125], [578.603638, 7307.655762], [578.875427, 6863.855469], [579.363342, 15874.327148]], "ms2_explained_intensity": 0.6305}, {"metadata": {"COMPOUND_NAME": "Lysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.417000", "EXACTMASS": "577.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O6/c1-19(7-10-27(37)34-18-28(38)39)22-8-9-23-29-24(12-14-32(22,23)3)31(2)13-11-21(16-20(31)17-26(29)36)35-25(30(40)41)6-4-5-15-33/h19-26,29,35-36H,4-18,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358056", "EXTRACTSCAN": "968", "SCANS": "628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "628", "INCHIAUX": "IFOFKWFZEXWKAY-JBBBHENGSA-N", "FORMULA": "C32H55N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-2710090000-2e9030963e7252db6566"}, "peaks": [[56.306782, 11920.419922], [62.266861, 26542.136719], [64.264603, 32872.785156], [64.268318, 278197.59375], [71.658707, 15127.963867], [72.75518, 11398.618164], [76.0401, 93815.179688], [76.105888, 11650.651367], [81.070389, 33619.335938], [81.287453, 11674.55957], [83.086212, 13427.936523], [84.081337, 624950.4375], [85.065407, 15043.089844], [89.060013, 13862.073242], [92.551483, 93185.65625], [93.070389, 21833.322266], [95.085762, 49271.066406], [96.959732, 12865.30957], [105.069794, 16365.710938], [107.085823, 38388.921875], [109.101501, 46331.0], [109.536552, 11760.53418], [112.112358, 21388.828125], [116.070534, 19817.320312], [119.085587, 47055.898438], [121.101128, 83227.539062], [128.070435, 14239.072266], [129.102203, 132032.40625], [130.086212, 1370155.375], [131.084991, 16384.234375], [133.101608, 68827.15625], [135.116776, 94949.304688], [135.545273, 14764.139648], [137.095993, 17294.916016], [144.600998, 21822.310547], [145.101135, 34059.378906], [147.100433, 28943.888672], [147.112595, 998354.25], [149.096176, 13457.175781], [149.132523, 133221.140625], [149.205795, 13965.398438], [156.065414, 33758.476562], [158.081009, 154120.53125], [159.116348, 78035.328125], [161.132309, 162195.453125], [163.111923, 92282.679688], [163.148178, 76696.304688], [173.13269, 46240.8125], [175.111465, 58998.933594], [175.147858, 105545.148438], [177.127319, 113045.804688], [183.116013, 18346.667969], [184.097015, 14603.879883], [185.13147, 44889.96875], [187.147873, 49507.328125], [189.126724, 58903.570312], [189.162781, 30103.064453], [191.142822, 40663.816406], [197.132721, 15901.375977], [198.112, 16904.300781], [199.148499, 45132.25], [201.163651, 133384.265625], [203.142532, 33231.679688], [203.179184, 15290.332031], [211.147675, 71899.992188], [213.164078, 43346.234375], [215.143402, 23333.126953], [215.179276, 72431.023438], [217.157913, 26364.833984], [225.163376, 38663.8125], [227.179459, 25449.203125], [229.158691, 55692.316406], [229.194656, 38817.988281], [231.173477, 28908.941406], [238.144135, 24307.53125], [239.179367, 45436.863281], [243.174072, 26013.771484], [243.21022, 33572.382812], [250.144348, 28214.427734], [252.159256, 28161.767578], [253.193115, 15213.917969], [257.189972, 34218.417969], [264.158325, 33814.382812], [297.255432, 29502.822266], [304.190613, 26540.28125], [321.256989, 102305.59375], [332.220551, 20920.083984], [339.268036, 117718.445312], [414.297333, 72173.710938], [431.326721, 19516.441406], [501.580688, 14101.975586], [515.388184, 29380.417969], [533.392578, 23203.585938], [543.376221, 35689.316406], [560.40564, 529915.0], [560.48114, 9761.804688], [561.387146, 63199.945312], [578.414917, 5005650.5], [579.418152, 17839.939453]], "ms2_explained_intensity": 0.5567}, {"metadata": {"COMPOUND_NAME": "Lysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.417000", "EXACTMASS": "577.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O6/c1-19(7-10-27(37)35-18-28(38)39)22-8-9-23-29-24(12-14-32(22,23)3)31(2)13-11-21(16-20(31)17-26(29)36)34-15-5-4-6-25(33)30(40)41/h19-26,29,34,36H,4-18,33H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358057", "EXTRACTSCAN": "969", "SCANS": "629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "629", "INCHIAUX": "RESDTJPHXFMHPS-JBBBHENGSA-N", "FORMULA": "C32H55N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-1910060000-ad095273147b5bfc6fd4"}, "peaks": [[59.878349, 2896.766602], [62.263302, 2738.770996], [64.264328, 22712.806641], [64.268272, 47220.480469], [65.637871, 2767.338135], [70.065781, 5886.577637], [76.040047, 16422.759766], [81.070374, 7134.918945], [83.086143, 4790.596191], [84.044777, 10497.592773], [84.076469, 3258.470215], [84.081413, 59415.039062], [92.548889, 9075.19043], [92.555, 4684.882324], [93.070251, 4383.507812], [95.085823, 11341.21582], [97.271606, 3001.966797], [101.07103, 8434.209961], [105.070038, 7174.530273], [107.08564, 11301.621094], [109.101257, 9035.824219], [116.070801, 8306.123047], [119.085403, 11607.048828], [121.101257, 15860.064453], [125.096207, 3940.598389], [129.102142, 16765.058594], [130.040344, 6806.758301], [130.049927, 127577.382812], [130.086227, 222072.59375], [130.100784, 4699.053223], [131.085312, 3634.647949], [133.101639, 19067.621094], [135.116882, 27493.283203], [145.100739, 11119.520508], [147.065048, 7614.910645], [147.076263, 110486.59375], [147.094986, 3823.346924], [147.112595, 200121.484375], [148.060837, 5067.758301], [149.132111, 30481.828125], [156.064987, 7967.099609], [156.076813, 8221.106445], [157.100311, 3562.392578], [158.08107, 43946.464844], [159.116791, 19812.314453], [161.132446, 31255.117188], [163.111618, 22317.339844], [163.147537, 17905.582031], [168.222443, 3335.5], [171.117477, 4728.85791], [172.097061, 4252.731934], [173.132385, 14236.744141], [173.571243, 3717.471191], [175.111374, 12406.308594], [175.147659, 32062.896484], [177.127335, 41813.8125], [177.163528, 3633.270508], [184.096436, 5227.66748], [185.132156, 10301.022461], [187.148148, 11053.678711], [189.127472, 11951.012695], [189.163712, 13987.673828], [191.142715, 13815.90918], [197.13269, 4832.532227], [198.112167, 5888.659668], [199.148087, 7904.603027], [199.189133, 3995.857666], [201.163803, 27289.482422], [203.142578, 11173.010742], [203.177948, 8624.435547], [209.131943, 3338.507812], [211.147751, 9278.793945], [213.163269, 10910.442383], [215.144836, 4418.277344], [215.179596, 20374.457031], [217.158386, 5340.385742], [224.129883, 3893.439453], [225.163422, 5826.253418], [226.143997, 3876.868652], [227.178726, 8489.919922], [229.158646, 12497.71875], [229.194046, 4130.249512], [231.174164, 8294.833984], [238.143478, 11237.073242], [239.178482, 12033.887695], [241.195572, 3531.96582], [243.173874, 8119.931641], [243.209976, 9220.213867], [250.143112, 3732.707031], [252.159378, 10206.084961], [257.189758, 7819.200684], [264.15979, 7636.257324], [265.195374, 4812.833984], [266.174164, 6577.960938], [278.174896, 4758.771484], [297.256897, 5907.685547], [304.190125, 4761.955078], [321.258301, 28127.859375], [332.220978, 6013.469727], [339.267151, 37471.582031], [414.299591, 35168.933594], [446.199677, 3971.515869], [449.337067, 5100.686523], [533.399414, 4344.047852], [560.397156, 52582.578125], [561.392029, 19985.132812], [578.419495, 810710.125], [578.603638, 7307.655762], [578.875427, 6863.855469], [579.363342, 15874.327148]], "ms2_explained_intensity": 0.6305}, {"metadata": {"COMPOUND_NAME": "Lysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "578.417000", "EXACTMASS": "577.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3O6/c1-19(7-10-27(37)35-18-28(38)39)22-8-9-23-29-24(12-14-32(22,23)3)31(2)13-11-21(16-20(31)17-26(29)36)34-15-5-4-6-25(33)30(40)41/h19-26,29,34,36H,4-18,33H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358058", "EXTRACTSCAN": "970", "SCANS": "630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "630", "INCHIAUX": "RESDTJPHXFMHPS-JBBBHENGSA-N", "FORMULA": "C32H55N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-2710090000-2e9030963e7252db6566"}, "peaks": [[56.306782, 11920.419922], [62.266861, 26542.136719], [64.264603, 32872.785156], [64.268318, 278197.59375], [71.658707, 15127.963867], [72.75518, 11398.618164], [76.0401, 93815.179688], [76.105888, 11650.651367], [81.070389, 33619.335938], [81.287453, 11674.55957], [83.086212, 13427.936523], [84.081337, 624950.4375], [85.065407, 15043.089844], [89.060013, 13862.073242], [92.551483, 93185.65625], [93.070389, 21833.322266], [95.085762, 49271.066406], [96.959732, 12865.30957], [105.069794, 16365.710938], [107.085823, 38388.921875], [109.101501, 46331.0], [109.536552, 11760.53418], [112.112358, 21388.828125], [116.070534, 19817.320312], [119.085587, 47055.898438], [121.101128, 83227.539062], [128.070435, 14239.072266], [129.102203, 132032.40625], [130.086212, 1370155.375], [131.084991, 16384.234375], [133.101608, 68827.15625], [135.116776, 94949.304688], [135.545273, 14764.139648], [137.095993, 17294.916016], [144.600998, 21822.310547], [145.101135, 34059.378906], [147.100433, 28943.888672], [147.112595, 998354.25], [149.096176, 13457.175781], [149.132523, 133221.140625], [149.205795, 13965.398438], [156.065414, 33758.476562], [158.081009, 154120.53125], [159.116348, 78035.328125], [161.132309, 162195.453125], [163.111923, 92282.679688], [163.148178, 76696.304688], [173.13269, 46240.8125], [175.111465, 58998.933594], [175.147858, 105545.148438], [177.127319, 113045.804688], [183.116013, 18346.667969], [184.097015, 14603.879883], [185.13147, 44889.96875], [187.147873, 49507.328125], [189.126724, 58903.570312], [189.162781, 30103.064453], [191.142822, 40663.816406], [197.132721, 15901.375977], [198.112, 16904.300781], [199.148499, 45132.25], [201.163651, 133384.265625], [203.142532, 33231.679688], [203.179184, 15290.332031], [211.147675, 71899.992188], [213.164078, 43346.234375], [215.143402, 23333.126953], [215.179276, 72431.023438], [217.157913, 26364.833984], [225.163376, 38663.8125], [227.179459, 25449.203125], [229.158691, 55692.316406], [229.194656, 38817.988281], [231.173477, 28908.941406], [238.144135, 24307.53125], [239.179367, 45436.863281], [243.174072, 26013.771484], [243.21022, 33572.382812], [250.144348, 28214.427734], [252.159256, 28161.767578], [253.193115, 15213.917969], [257.189972, 34218.417969], [264.158325, 33814.382812], [297.255432, 29502.822266], [304.190613, 26540.28125], [321.256989, 102305.59375], [332.220551, 20920.083984], [339.268036, 117718.445312], [414.297333, 72173.710938], [431.326721, 19516.441406], [501.580688, 14101.975586], [515.388184, 29380.417969], [533.392578, 23203.585938], [543.376221, 35689.316406], [560.40564, 529915.0], [560.48114, 9761.804688], [561.387146, 63199.945312], [578.414917, 5005650.5], [579.418152, 17839.939453]], "ms2_explained_intensity": 0.5567}, {"metadata": {"COMPOUND_NAME": "Methionine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "581.362000", "EXACTMASS": "580.355", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H52N2O6S/c1-18(5-8-26(35)32-17-27(36)37)21-6-7-22-28-23(10-13-31(21,22)3)30(2)12-9-20(15-19(30)16-25(28)34)33-24(29(38)39)11-14-40-4/h18-25,28,33-34H,5-17H2,1-4H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358059", "EXTRACTSCAN": "971", "SCANS": "631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "631", "FORMULA": "C31H52N2O6S", "INCHIAUX": "FTOVMLMCLNHVRG-FLIYXYSBSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-1920070000-237be5e88ec37f32f93c"}, "peaks": [[53.939301, 390220.78125], [55.062641, 404148.375], [62.099781, 443073.4375], [62.594479, 1709597.25], [64.591957, 928684.5625], [64.595619, 7142708.0], [76.039948, 4875125.5], [81.070396, 1825224.375], [83.086121, 620455.5], [85.065041, 625652.5625], [90.03772, 12300377.0], [92.552094, 3354376.75], [93.070213, 1426212.375], [95.086052, 3219269.25], [98.329971, 621352.5], [100.021797, 3610458.75], [105.070038, 1121195.25], [107.085632, 3150787.0], [109.10154, 1629852.5], [109.543282, 515304.5625], [118.032333, 11401253.0], [119.085907, 2812740.25], [121.101486, 3529894.5], [123.117073, 538815.375], [125.095802, 625447.125], [131.08551, 1102739.625], [132.047791, 15545111.0], [133.03157, 598596.9375], [133.100922, 4076584.75], [135.080795, 594022.9375], [135.11673, 5692971.5], [145.100861, 2477153.0], [147.116776, 5864499.5], [149.096375, 955756.5], [149.13237, 7381921.5], [150.058212, 66358756.0], [151.112137, 822634.4375], [156.065308, 1773119.0], [157.100571, 522546.59375], [158.08107, 8105592.5], [159.116806, 3974953.75], [161.097336, 600270.375], [161.132263, 6769941.0], [163.099136, 825154.3125], [163.111374, 4772061.5], [163.147949, 4073947.5], [171.11644, 642415.9375], [173.132874, 2029941.125], [175.111862, 2218645.0], [175.147766, 10208320.0], [177.127335, 9944707.0], [177.162567, 949794.0625], [183.116379, 834301.6875], [185.132751, 2206933.5], [187.148743, 1779746.5], [189.127213, 3407338.5], [189.163712, 1989400.125], [191.143173, 2342233.25], [199.147644, 1987577.5], [201.163422, 8535327.0], [203.142593, 1114056.5], [203.179733, 983434.75], [211.14801, 2847403.5], [212.128372, 1379850.5], [213.163452, 1221166.25], [215.17894, 4174661.5], [217.158447, 1407247.25], [225.163864, 1453629.0], [227.179474, 759810.0625], [229.158813, 2418579.0], [229.195541, 1255067.75], [231.174011, 1141956.25], [238.143356, 2207438.75], [239.179214, 2452171.75], [241.193817, 1022510.75], [243.173737, 1353164.875], [243.211563, 1144239.25], [245.191162, 609919.625], [250.142685, 794891.625], [252.159576, 3108143.0], [257.189545, 1886274.5], [264.159851, 1623557.25], [266.175842, 825276.9375], [278.175079, 651440.625], [297.258331, 1220917.875], [304.187317, 951681.75], [306.207825, 584908.6875], [311.275604, 762705.9375], [320.64856, 575504.25], [321.256042, 5038095.0], [332.22049, 636696.0], [339.26767, 8567654.0], [414.300171, 5407433.5], [563.350525, 33542312.0], [581.361206, 130869400.0], [582.365967, 986013.4375]], "ms2_explained_intensity": 0.6967}, {"metadata": {"COMPOUND_NAME": "Methionine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "581.361000", "EXACTMASS": "580.355", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H52N2O6S/c1-18(5-8-26(35)32-17-27(36)37)21-6-7-22-28-23(10-13-31(21,22)3)30(2)12-9-20(15-19(30)16-25(28)34)33-24(29(38)39)11-14-40-4/h18-25,28,33-34H,5-17H2,1-4H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358060", "EXTRACTSCAN": "972", "SCANS": "632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "632", "FORMULA": "C31H52N2O6S", "INCHIAUX": "FTOVMLMCLNHVRG-FLIYXYSBSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0f89-1920030000-ab6118e4aa0100b56463"}, "peaks": [[50.765942, 129351.109375], [54.379021, 132225.640625], [64.595581, 1604591.625], [76.040024, 1622483.375], [79.055191, 183831.46875], [81.070381, 510831.03125], [90.037758, 3738022.25], [92.552994, 1009933.8125], [93.070328, 255976.09375], [95.086067, 834788.125], [98.262932, 149150.90625], [100.021957, 1198774.5], [104.052788, 472003.625], [105.070129, 582181.6875], [107.08548, 1221163.5], [108.131027, 158142.765625], [109.101418, 517332.71875], [112.07621, 139049.28125], [115.368187, 148481.484375], [118.032341, 2767529.5], [119.085663, 712375.0625], [121.101387, 1349509.875], [123.11731, 200991.890625], [131.085876, 175085.984375], [132.037628, 305079.6875], [132.047623, 4275735.5], [132.057251, 318764.09375], [132.080597, 252589.921875], [133.031754, 974761.5625], [133.101303, 1271700.0], [135.116745, 1503247.625], [137.095795, 196579.09375], [145.101074, 683872.375], [147.116638, 2046758.125], [149.095947, 248570.953125], [149.132339, 2747788.5], [150.058228, 23864366.0], [151.11145, 253482.9375], [156.065292, 428574.125], [157.10083, 156989.625], [158.081039, 3464758.0], [159.116699, 1099455.25], [161.132248, 1974994.25], [163.111862, 1359022.625], [163.148102, 1091728.875], [171.117065, 311477.96875], [172.096695, 265502.46875], [173.132156, 592762.375], [175.111862, 640625.625], [175.14798, 3013915.0], [177.127243, 2401844.75], [177.163498, 210774.546875], [183.117157, 172806.03125], [185.132507, 613396.375], [186.111206, 229186.125], [187.147964, 844676.1875], [189.127701, 867814.3125], [189.163391, 1069167.0], [191.143219, 565080.8125], [197.132599, 314719.375], [198.112808, 255130.046875], [199.14827, 632919.0], [201.163528, 2767116.75], [203.142944, 663462.0], [203.179398, 472557.28125], [205.157333, 203294.59375], [211.147903, 834669.3125], [212.128647, 244854.03125], [213.163193, 704452.5], [215.17894, 1976313.125], [217.15863, 370780.65625], [224.128525, 325507.5625], [225.163925, 676687.1875], [227.178619, 337866.0], [229.157349, 805840.0625], [229.194489, 584507.25], [230.769424, 183275.25], [231.174835, 406127.6875], [238.14267, 1111194.875], [239.17923, 682992.0625], [240.159698, 404052.125], [241.194992, 441477.9375], [242.628418, 153140.625], [243.173904, 352126.75], [243.210938, 419366.6875], [245.190613, 241316.0625], [250.143814, 537823.6875], [252.159088, 985625.8125], [257.189697, 666345.5625], [264.159271, 687567.5], [265.194519, 304608.34375], [266.174957, 448758.65625], [278.173798, 237818.609375], [292.191498, 221160.578125], [297.258026, 405010.53125], [304.190186, 335253.65625], [320.221588, 277939.03125], [321.25708, 2711815.75], [332.222717, 236063.28125], [339.26767, 4010195.0], [396.290131, 223240.484375], [414.30011, 5851509.0], [454.578308, 186225.765625], [462.657501, 167349.625], [478.305267, 166192.46875], [563.348022, 1558723.75], [581.361267, 29717476.0]], "ms2_explained_intensity": 0.7666}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "564.401000", "EXACTMASS": "563.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N3O6/c1-18(6-9-26(36)33-17-27(37)38)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)35)34-24(29(39)40)5-4-14-32/h18-25,28,34-35H,4-17,32H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358061", "EXTRACTSCAN": "973", "SCANS": "633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "633", "INCHIAUX": "NZIUAKAVCDSTOY-NPKLUJQDSA-N", "FORMULA": "C31H53N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03e9-1920050000-d1ad1f457469682ac2cc"}, "peaks": [[60.705879, 12693.371094], [62.70359, 12203.655273], [62.707062, 100662.804688], [62.710991, 74034.039062], [64.540863, 8205.464844], [70.065857, 82287.875], [74.024223, 14866.6875], [76.039948, 81055.234375], [81.070137, 20540.917969], [83.085716, 8506.853516], [85.065483, 10005.152344], [85.695534, 7891.623047], [87.055801, 183363.25], [88.040039, 21013.992188], [92.553123, 54682.121094], [93.07032, 19684.828125], [95.085968, 33741.234375], [100.026711, 7686.91748], [105.070099, 17836.689453], [107.085716, 41915.320312], [109.101334, 20724.263672], [113.582993, 7458.25], [114.055687, 11376.130859], [115.086807, 104777.40625], [115.374382, 8337.273438], [116.034477, 43878.132812], [116.070824, 312216.15625], [119.085533, 32127.875], [121.101387, 51180.65625], [123.116814, 9799.042969], [125.095757, 12096.947266], [131.085251, 11882.611328], [133.060699, 1200914.5], [133.096558, 125545.570312], [135.116776, 68358.34375], [145.100967, 39794.5], [147.11676, 87556.40625], [149.095734, 16561.726562], [149.132111, 97490.085938], [151.111511, 9262.213867], [156.065506, 30399.707031], [157.100739, 15433.452148], [158.080933, 145901.328125], [159.116592, 49105.960938], [161.132126, 107847.742188], [163.111633, 69737.414062], [163.147949, 61231.792969], [169.271973, 8619.787109], [171.116364, 14730.265625], [172.095306, 8417.09668], [173.132019, 32956.066406], [175.110947, 53830.257812], [175.147964, 115748.148438], [177.127289, 113442.96875], [177.7789, 8020.774902], [179.857986, 7857.671387], [183.116058, 11797.948242], [185.131958, 36257.964844], [187.148361, 44068.335938], [189.12709, 56571.726562], [189.164001, 36988.976562], [191.142761, 32179.837891], [197.133224, 15223.423828], [198.11264, 14743.71582], [199.148468, 23540.554688], [201.163345, 95836.734375], [203.143448, 21951.328125], [203.17926, 21930.738281], [211.147476, 57082.175781], [213.162994, 43051.066406], [215.143875, 16197.262695], [215.179428, 81723.109375], [216.436279, 8144.560059], [217.15918, 17790.585938], [217.194138, 13512.055664], [224.128357, 17745.605469], [225.1633, 31989.425781], [227.179535, 22185.888672], [229.158859, 48911.644531], [229.195053, 20558.898438], [231.173859, 13335.09668], [237.165283, 9638.232422], [238.143051, 48044.652344], [239.179321, 44603.683594], [240.159195, 10287.071289], [241.194458, 19286.861328], [243.173874, 16630.146484], [243.210403, 18848.050781], [250.143433, 13866.305664], [252.159561, 33207.226562], [257.189789, 30285.595703], [264.159637, 28072.878906], [265.193604, 14218.633789], [266.174377, 13455.101562], [278.175781, 17935.832031], [281.224945, 8679.991211], [293.03363, 8411.59668], [295.242065, 14236.136719], [297.220947, 10198.080078], [297.256073, 22338.744141], [304.19165, 19833.644531], [306.205414, 12655.416016], [321.257294, 112576.609375], [332.225311, 9380.673828], [337.248657, 9115.169922], [339.267548, 170244.640625], [371.082092, 7990.146484], [412.285828, 17611.691406], [414.299377, 134219.203125], [431.329926, 10405.902344], [449.338226, 11186.453125], [453.451721, 9167.37793], [487.311188, 39014.042969], [489.330719, 12620.426758], [505.332306, 21670.492188], [546.347961, 207248.125], [547.373413, 59229.941406], [564.37146, 1610643.875], [565.349487, 29386.978516]], "ms2_explained_intensity": 0.6985}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "564.401000", "EXACTMASS": "563.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N3O6/c1-18(6-9-26(36)33-17-27(37)38)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)35)34-24(29(39)40)5-4-14-32/h18-25,28,34-35H,4-17,32H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358062", "EXTRACTSCAN": "974", "SCANS": "634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "634", "INCHIAUX": "NZIUAKAVCDSTOY-NPKLUJQDSA-N", "FORMULA": "C31H53N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03di-1510090000-244cf5b8840260c5e12b"}, "peaks": [[52.076389, 16988.449219], [60.709641, 45589.304688], [60.81908, 39243.117188], [62.7075, 64467.859375], [62.711029, 475419.625], [64.784843, 20055.431641], [67.054932, 19919.244141], [70.062103, 37096.503906], [70.065826, 715373.0625], [70.37085, 22108.433594], [76.039833, 85485.554688], [81.070427, 38327.085938], [89.06041, 94419.039062], [92.550781, 156852.828125], [93.070168, 38910.933594], [95.086014, 57974.367188], [104.480133, 17820.248047], [107.085747, 75622.53125], [109.101517, 74905.695312], [115.086777, 843403.625], [116.070793, 2285524.25], [119.08532, 56427.601562], [121.101044, 106401.507812], [123.116959, 27345.378906], [125.096581, 26772.224609], [131.070404, 22798.904297], [133.085983, 153933.765625], [133.097305, 381562.0625], [135.11702, 117378.945312], [141.097076, 49780.863281], [145.100662, 42108.730469], [147.116791, 178091.53125], [149.132721, 120474.65625], [157.100418, 25789.060547], [158.081207, 217971.234375], [159.116287, 95149.867188], [161.132156, 205907.96875], [163.111664, 128025.023438], [163.148041, 77944.453125], [171.116776, 25787.884766], [173.132767, 59227.042969], [175.112015, 70505.75], [175.148041, 138017.828125], [177.11171, 49041.292969], [177.127472, 163955.3125], [177.163605, 22174.822266], [184.3535, 19607.669922], [185.132492, 65410.386719], [187.148102, 50095.242188], [189.127319, 114330.171875], [189.163605, 60196.773438], [191.143173, 56949.066406], [192.691742, 22275.398438], [197.133286, 24553.705078], [199.148026, 63501.394531], [201.163147, 154488.109375], [203.17868, 31286.044922], [211.148041, 86795.1875], [212.128311, 35915.949219], [212.147583, 22523.505859], [213.163788, 32307.064453], [215.179001, 116866.34375], [217.157806, 40665.753906], [225.163559, 50256.859375], [227.180206, 25442.580078], [229.158722, 69171.390625], [229.194534, 35812.371094], [231.173599, 30596.3125], [238.143234, 80909.507812], [239.178406, 48895.46875], [241.193253, 22572.9375], [243.173904, 24599.787109], [243.211044, 49100.832031], [252.158737, 51909.171875], [257.190063, 75165.710938], [264.159729, 43119.140625], [266.173523, 29691.958984], [297.257416, 39725.382812], [304.189178, 48986.71875], [321.257355, 142987.171875], [339.267822, 241737.5], [396.281769, 21895.482422], [414.299255, 199138.390625], [420.021088, 23056.306641], [431.326599, 98627.234375], [449.339539, 40374.453125], [501.367004, 32510.011719], [528.382874, 43173.070312], [529.361633, 32554.535156], [546.389404, 861910.6875], [547.373901, 683205.8125], [564.400024, 8997196.0], [564.580872, 65346.296875], [565.403503, 41760.34375]], "ms2_explained_intensity": 0.4843}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "564.401000", "EXACTMASS": "563.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N3O6/c1-18(6-9-26(36)34-17-27(37)38)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)35)33-14-4-5-24(32)29(39)40/h18-25,28,33,35H,4-17,32H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358063", "EXTRACTSCAN": "975", "SCANS": "635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "635", "INCHIAUX": "QOLSATJNZISCJR-NPKLUJQDSA-N", "FORMULA": "C31H53N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03e9-1920050000-d1ad1f457469682ac2cc"}, "peaks": [[60.705879, 12693.371094], [62.70359, 12203.655273], [62.707062, 100662.804688], [62.710991, 74034.039062], [64.540863, 8205.464844], [70.065857, 82287.875], [74.024223, 14866.6875], [76.039948, 81055.234375], [81.070137, 20540.917969], [83.085716, 8506.853516], [85.065483, 10005.152344], [85.695534, 7891.623047], [87.055801, 183363.25], [88.040039, 21013.992188], [92.553123, 54682.121094], [93.07032, 19684.828125], [95.085968, 33741.234375], [100.026711, 7686.91748], [105.070099, 17836.689453], [107.085716, 41915.320312], [109.101334, 20724.263672], [113.582993, 7458.25], [114.055687, 11376.130859], [115.086807, 104777.40625], [115.374382, 8337.273438], [116.034477, 43878.132812], [116.070824, 312216.15625], [119.085533, 32127.875], [121.101387, 51180.65625], [123.116814, 9799.042969], [125.095757, 12096.947266], [131.085251, 11882.611328], [133.060699, 1200914.5], [133.096558, 125545.570312], [135.116776, 68358.34375], [145.100967, 39794.5], [147.11676, 87556.40625], [149.095734, 16561.726562], [149.132111, 97490.085938], [151.111511, 9262.213867], [156.065506, 30399.707031], [157.100739, 15433.452148], [158.080933, 145901.328125], [159.116592, 49105.960938], [161.132126, 107847.742188], [163.111633, 69737.414062], [163.147949, 61231.792969], [169.271973, 8619.787109], [171.116364, 14730.265625], [172.095306, 8417.09668], [173.132019, 32956.066406], [175.110947, 53830.257812], [175.147964, 115748.148438], [177.127289, 113442.96875], [177.7789, 8020.774902], [179.857986, 7857.671387], [183.116058, 11797.948242], [185.131958, 36257.964844], [187.148361, 44068.335938], [189.12709, 56571.726562], [189.164001, 36988.976562], [191.142761, 32179.837891], [197.133224, 15223.423828], [198.11264, 14743.71582], [199.148468, 23540.554688], [201.163345, 95836.734375], [203.143448, 21951.328125], [203.17926, 21930.738281], [211.147476, 57082.175781], [213.162994, 43051.066406], [215.143875, 16197.262695], [215.179428, 81723.109375], [216.436279, 8144.560059], [217.15918, 17790.585938], [217.194138, 13512.055664], [224.128357, 17745.605469], [225.1633, 31989.425781], [227.179535, 22185.888672], [229.158859, 48911.644531], [229.195053, 20558.898438], [231.173859, 13335.09668], [237.165283, 9638.232422], [238.143051, 48044.652344], [239.179321, 44603.683594], [240.159195, 10287.071289], [241.194458, 19286.861328], [243.173874, 16630.146484], [243.210403, 18848.050781], [250.143433, 13866.305664], [252.159561, 33207.226562], [257.189789, 30285.595703], [264.159637, 28072.878906], [265.193604, 14218.633789], [266.174377, 13455.101562], [278.175781, 17935.832031], [281.224945, 8679.991211], [293.03363, 8411.59668], [295.242065, 14236.136719], [297.220947, 10198.080078], [297.256073, 22338.744141], [304.19165, 19833.644531], [306.205414, 12655.416016], [321.257294, 112576.609375], [332.225311, 9380.673828], [337.248657, 9115.169922], [339.267548, 170244.640625], [371.082092, 7990.146484], [412.285828, 17611.691406], [414.299377, 134219.203125], [431.329926, 10405.902344], [449.338226, 11186.453125], [453.451721, 9167.37793], [487.311188, 39014.042969], [489.330719, 12620.426758], [505.332306, 21670.492188], [546.347961, 207248.125], [547.373413, 59229.941406], [564.37146, 1610643.875], [565.349487, 29386.978516]], "ms2_explained_intensity": 0.6985}, {"metadata": {"COMPOUND_NAME": "Ornithine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "564.401000", "EXACTMASS": "563.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53N3O6/c1-18(6-9-26(36)34-17-27(37)38)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)35)33-14-4-5-24(32)29(39)40/h18-25,28,33,35H,4-17,32H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358064", "EXTRACTSCAN": "976", "SCANS": "636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "636", "INCHIAUX": "QOLSATJNZISCJR-NPKLUJQDSA-N", "FORMULA": "C31H53N3O6", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-03di-1510090000-244cf5b8840260c5e12b"}, "peaks": [[52.076389, 16988.449219], [60.709641, 45589.304688], [60.81908, 39243.117188], [62.7075, 64467.859375], [62.711029, 475419.625], [64.784843, 20055.431641], [67.054932, 19919.244141], [70.062103, 37096.503906], [70.065826, 715373.0625], [70.37085, 22108.433594], [76.039833, 85485.554688], [81.070427, 38327.085938], [89.06041, 94419.039062], [92.550781, 156852.828125], [93.070168, 38910.933594], [95.086014, 57974.367188], [104.480133, 17820.248047], [107.085747, 75622.53125], [109.101517, 74905.695312], [115.086777, 843403.625], [116.070793, 2285524.25], [119.08532, 56427.601562], [121.101044, 106401.507812], [123.116959, 27345.378906], [125.096581, 26772.224609], [131.070404, 22798.904297], [133.085983, 153933.765625], [133.097305, 381562.0625], [135.11702, 117378.945312], [141.097076, 49780.863281], [145.100662, 42108.730469], [147.116791, 178091.53125], [149.132721, 120474.65625], [157.100418, 25789.060547], [158.081207, 217971.234375], [159.116287, 95149.867188], [161.132156, 205907.96875], [163.111664, 128025.023438], [163.148041, 77944.453125], [171.116776, 25787.884766], [173.132767, 59227.042969], [175.112015, 70505.75], [175.148041, 138017.828125], [177.11171, 49041.292969], [177.127472, 163955.3125], [177.163605, 22174.822266], [184.3535, 19607.669922], [185.132492, 65410.386719], [187.148102, 50095.242188], [189.127319, 114330.171875], [189.163605, 60196.773438], [191.143173, 56949.066406], [192.691742, 22275.398438], [197.133286, 24553.705078], [199.148026, 63501.394531], [201.163147, 154488.109375], [203.17868, 31286.044922], [211.148041, 86795.1875], [212.128311, 35915.949219], [212.147583, 22523.505859], [213.163788, 32307.064453], [215.179001, 116866.34375], [217.157806, 40665.753906], [225.163559, 50256.859375], [227.180206, 25442.580078], [229.158722, 69171.390625], [229.194534, 35812.371094], [231.173599, 30596.3125], [238.143234, 80909.507812], [239.178406, 48895.46875], [241.193253, 22572.9375], [243.173904, 24599.787109], [243.211044, 49100.832031], [252.158737, 51909.171875], [257.190063, 75165.710938], [264.159729, 43119.140625], [266.173523, 29691.958984], [297.257416, 39725.382812], [304.189178, 48986.71875], [321.257355, 142987.171875], [339.267822, 241737.5], [396.281769, 21895.482422], [414.299255, 199138.390625], [420.021088, 23056.306641], [431.326599, 98627.234375], [449.339539, 40374.453125], [501.367004, 32510.011719], [528.382874, 43173.070312], [529.361633, 32554.535156], [546.389404, 861910.6875], [547.373901, 683205.8125], [564.400024, 8997196.0], [564.580872, 65346.296875], [565.403503, 41760.34375]], "ms2_explained_intensity": 0.4843}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.389000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-35(25,26)3)34(2)15-13-24(18-23(34)19-29(32)38)37-28(33(42)43)17-22-7-5-4-6-8-22/h4-8,21,23-29,32,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23+,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358065", "EXTRACTSCAN": "977", "SCANS": "637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "637", "FORMULA": "C35H52N2O6", "INCHIAUX": "YKUOLKCFJOBRLX-OROVJOBGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-014j-0921030000-759da6817e5ef33fbc89"}, "peaks": [[64.374992, 86627.953125], [66.376404, 1413178.625], [67.054947, 94630.039062], [72.816933, 96802.117188], [76.036324, 102214.335938], [76.039993, 1554477.5], [79.055161, 126545.984375], [81.070236, 426196.03125], [83.085953, 186270.25], [85.065269, 106023.257812], [91.054573, 203975.84375], [92.551758, 577095.0625], [93.069908, 333468.96875], [95.08596, 700587.375], [105.070183, 411030.03125], [107.085617, 904409.6875], [109.101738, 465057.5625], [119.085533, 646239.125], [120.080917, 11367117.0], [120.088158, 170349.125], [121.065308, 99965.804688], [121.083511, 119096.898438], [121.101227, 1050558.0], [123.116913, 233527.796875], [125.096321, 113418.226562], [131.048782, 280683.4375], [131.085175, 187461.21875], [133.101181, 1122883.0], [135.11673, 1499190.125], [137.09581, 112401.945312], [143.085297, 132747.90625], [145.100922, 611882.25], [147.116531, 1761309.125], [149.059753, 603616.8125], [149.09584, 239014.640625], [149.132431, 2037962.875], [151.111877, 200697.109375], [151.466232, 95310.765625], [156.065063, 322290.6875], [157.100937, 138819.96875], [158.080933, 2933011.25], [159.116837, 1032042.0], [161.132339, 2474075.75], [163.111893, 1144993.875], [163.147858, 1081388.875], [164.106934, 111916.828125], [165.127167, 230424.953125], [166.08609, 27695590.0], [169.100754, 145902.703125], [171.116501, 299694.5], [172.096588, 316584.25], [173.132248, 533351.8125], [175.111633, 530723.5625], [175.147873, 3128570.25], [175.162994, 116972.09375], [177.127167, 2301578.0], [177.163239, 253331.09375], [185.131775, 457832.4375], [186.112137, 166785.609375], [187.14856, 542811.5], [189.127151, 844577.125], [189.163269, 999217.9375], [191.142441, 806127.6875], [197.132294, 249235.390625], [198.111481, 200656.5], [199.147537, 532424.375], [201.163361, 2600164.75], [203.143524, 463224.8125], [203.179703, 426832.21875], [211.148239, 840966.75], [212.12764, 301152.5], [213.163071, 523894.34375], [215.144775, 123229.492188], [215.179199, 1655891.5], [217.158463, 393751.40625], [217.194809, 222363.203125], [224.128906, 262462.53125], [225.16301, 409713.59375], [226.14389, 269476.0], [227.179199, 586136.0], [229.159058, 651473.25], [229.194794, 650934.6875], [231.174744, 395900.5], [238.143372, 1004319.625], [239.179596, 672967.4375], [240.158524, 253335.03125], [241.194687, 272088.15625], [243.174301, 415197.0], [243.21019, 527010.125], [245.190247, 290127.96875], [250.143494, 316021.90625], [251.180313, 154790.828125], [252.158798, 866164.4375], [253.194672, 166908.75], [257.188782, 739674.6875], [260.701355, 101778.09375], [264.159027, 652071.3125], [265.195312, 203936.015625], [266.175079, 492525.6875], [269.228516, 121094.421875], [271.205902, 116339.84375], [278.174805, 205055.625], [280.189636, 147159.71875], [292.18988, 300257.25], [295.240631, 219921.375], [297.25705, 402743.75], [304.190521, 275603.3125], [306.205627, 227757.359375], [308.221771, 235497.25], [311.271545, 162211.140625], [318.205658, 182152.984375], [320.221161, 188017.515625], [321.256927, 2484456.75], [332.221375, 490609.3125], [339.231232, 110260.484375], [339.2677, 4045966.5], [346.680695, 106034.664062], [396.289154, 130366.0], [414.299805, 5801655.0], [510.697266, 101228.195312], [579.379578, 1639427.75], [597.388977, 25235404.0], [598.393921, 180890.0]], "ms2_explained_intensity": 0.7976}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.389000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-35(25,26)3)34(2)15-13-24(18-23(34)19-29(32)38)37-28(33(42)43)17-22-7-5-4-6-8-22/h4-8,21,23-29,32,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23+,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358066", "EXTRACTSCAN": "978", "SCANS": "638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "638", "FORMULA": "C35H52N2O6", "INCHIAUX": "YKUOLKCFJOBRLX-OROVJOBGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00kb-0910060000-70b8230fdfd28a54b75e"}, "peaks": [[58.824821, 12800.893555], [64.375137, 66189.234375], [66.376411, 265290.875], [71.004623, 12809.09375], [71.262421, 12808.90918], [73.092453, 18238.78125], [76.03997, 178607.1875], [81.070343, 52117.304688], [83.086243, 21863.117188], [83.134377, 14887.068359], [84.605431, 17587.273438], [92.552177, 122558.742188], [93.070282, 35363.050781], [95.085831, 70196.921875], [101.286667, 15860.206055], [102.89518, 13269.038086], [105.070038, 58797.714844], [107.085663, 83184.960938], [109.10099, 45931.976562], [119.085442, 75640.726562], [120.080933, 1388383.375], [120.088257, 22139.171875], [121.101112, 128210.6875], [125.096169, 16740.351562], [131.049103, 44867.304688], [131.084915, 24814.136719], [133.100906, 123859.273438], [135.079651, 18382.482422], [135.116608, 143917.0], [143.085587, 26658.953125], [145.100967, 64210.472656], [147.116776, 224479.3125], [149.05957, 74614.945312], [149.096313, 25990.828125], [149.132416, 200210.484375], [149.344772, 20290.021484], [151.111435, 25444.943359], [156.065521, 41127.101562], [157.101135, 24632.105469], [158.08107, 265271.59375], [159.11673, 122435.929688], [161.132431, 300464.09375], [163.11145, 160721.8125], [163.147888, 137092.609375], [165.127731, 25594.855469], [166.086105, 2948374.5], [171.116425, 19298.830078], [172.096466, 18594.802734], [173.132751, 84276.148438], [175.111588, 92667.570312], [175.148026, 373980.25], [177.127258, 317788.71875], [185.132538, 54714.402344], [187.148178, 58272.339844], [189.127014, 97551.429688], [189.164093, 85969.96875], [191.142654, 60550.113281], [197.133102, 21376.871094], [199.148087, 56183.726562], [201.163727, 247204.59375], [203.142929, 26037.957031], [203.179367, 47889.113281], [211.14801, 82771.84375], [212.128082, 38437.503906], [213.163712, 52575.847656], [215.142868, 20674.744141], [215.179199, 172224.234375], [217.157928, 37127.324219], [217.194336, 27167.130859], [224.127777, 24871.285156], [225.163391, 42481.769531], [226.144119, 23303.287109], [227.17923, 42480.890625], [229.158859, 63745.636719], [229.194244, 46458.828125], [231.174194, 32555.832031], [238.143372, 90974.335938], [239.179047, 62353.871094], [241.193542, 24547.761719], [243.174088, 53612.519531], [243.210526, 40613.382812], [250.142853, 32169.255859], [252.158234, 107607.734375], [257.189026, 75061.398438], [258.474121, 18656.451172], [264.15863, 56140.59375], [266.175354, 33557.8125], [292.190887, 45180.507812], [297.258209, 39878.316406], [304.190948, 26102.697266], [321.256927, 208556.078125], [332.21994, 37214.363281], [339.268066, 335883.15625], [368.135132, 18734.214844], [414.29953, 325301.375], [455.133972, 20629.728516], [495.302551, 18426.085938], [533.371582, 23480.490234], [551.376099, 37161.160156], [577.704773, 20277.6875], [579.378601, 1153953.0], [579.471985, 36401.714844], [597.389099, 4750944.0]], "ms2_explained_intensity": 0.6965}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.391000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-35(25,26)3)34(2)15-13-24(18-23(34)19-29(32)38)37-28(33(42)43)17-22-7-5-4-6-8-22/h4-8,21,23-29,32,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23+,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358067", "EXTRACTSCAN": "979", "SCANS": "639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "639", "FORMULA": "C35H52N2O6", "INCHIAUX": "YKUOLKCFJOBRLX-OROVJOBGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00kb-0920040000-27f0be54d90044f3339c"}, "peaks": [[53.405651, 4394.048828], [55.055111, 6875.71875], [58.57193, 4645.191895], [64.371513, 12826.467773], [64.374924, 6583.60791], [66.369728, 6610.109375], [66.370949, 13244.523438], [66.372597, 42712.90625], [66.376457, 244646.640625], [67.054764, 15590.336914], [69.070686, 11579.194336], [70.320839, 5197.689941], [76.040024, 184045.296875], [79.054482, 16794.355469], [80.581802, 6096.230957], [81.070503, 69276.039062], [83.086166, 30537.0625], [85.065178, 15205.008789], [90.037773, 36432.695312], [91.054993, 17299.330078], [92.549759, 29867.074219], [92.556198, 8929.413086], [93.070389, 55286.238281], [95.08596, 87818.851562], [97.101303, 11237.589844], [98.535721, 5701.430664], [100.02195, 9858.203125], [103.054451, 13813.067383], [105.065193, 5264.538574], [105.070374, 54837.355469], [107.0494, 10574.519531], [107.078934, 10249.426758], [107.085678, 95938.257812], [109.10144, 89771.195312], [111.080391, 15945.238281], [112.07589, 21650.552734], [117.069946, 7476.804199], [118.032211, 37253.886719], [118.433647, 5800.163574], [119.085648, 87190.351562], [120.080917, 1355704.125], [120.087708, 15391.991211], [121.06498, 7087.27002], [121.101257, 163698.09375], [121.107773, 3749.562012], [123.080521, 10107.695312], [123.116959, 36146.0], [125.096237, 36978.265625], [126.091507, 5926.704102], [130.050415, 10446.797852], [131.049026, 38947.632812], [131.08519, 44779.722656], [132.047379, 32598.085938], [133.101059, 140458.109375], [135.080307, 14994.966797], [135.11676, 198328.125], [135.124771, 6034.908203], [137.096222, 27466.285156], [138.091324, 13569.978516], [139.111786, 9498.450195], [143.085388, 20875.361328], [145.101135, 107743.945312], [145.112106, 10484.5], [145.895828, 5592.352539], [147.079987, 7685.710449], [147.11673, 268708.375], [149.059631, 77839.679688], [149.095917, 35316.816406], [149.123306, 3806.900391], [149.132401, 226974.34375], [149.144485, 12943.564453], [149.344269, 6865.581055], [150.058197, 161594.5], [150.067627, 5029.196777], [151.111694, 38576.351562], [152.106857, 8725.167969], [155.085754, 15317.9375], [156.065201, 74707.640625], [157.101028, 45094.441406], [158.067429, 6549.353027], [158.081039, 321887.1875], [158.094574, 11558.416016], [159.084518, 5762.916016], [159.116684, 168239.421875], [161.096237, 19956.324219], [161.13237, 310053.375], [162.057724, 13633.069336], [163.097702, 8060.134277], [163.111603, 180853.5], [163.147842, 123719.484375], [164.072723, 8435.861328], [165.127243, 13104.916016], [166.056915, 20374.423828], [166.086121, 2326886.75], [166.115234, 16169.751953], [166.123474, 9974.797852], [169.101059, 27753.595703], [171.116272, 39510.171875], [172.096878, 19433.509766], [173.132187, 94390.03125], [175.111771, 144201.0], [175.125977, 11119.945312], [175.147873, 216705.546875], [177.127289, 256562.40625], [177.163803, 16303.838867], [183.116882, 35598.199219], [184.09729, 27990.384766], [185.132339, 103076.070312], [186.112244, 13760.983398], [187.11145, 15017.46875], [187.14798, 94872.523438], [189.127411, 124339.15625], [189.163605, 107644.289062], [191.142944, 66850.84375], [197.131973, 37070.238281], [198.112717, 26230.205078], [199.148132, 80073.226562], [201.126709, 12284.492188], [201.1483, 3433.930664], [201.163574, 289348.375], [203.143021, 62383.210938], [203.179398, 40965.035156], [205.158905, 21616.244141], [209.131989, 27342.554688], [210.112381, 10443.866211], [211.147949, 129591.976562], [212.127853, 29063.228516], [213.163559, 83179.0], [215.145844, 25802.509766], [215.179153, 176038.109375], [217.158829, 50337.082031], [217.194595, 30168.652344], [219.174057, 9718.233398], [223.07457, 6105.473145], [224.127594, 28729.630859], [225.163925, 61311.894531], [226.14389, 20444.376953], [227.143097, 19898.666016], [227.178864, 58869.429688], [229.158646, 116116.59375], [229.194199, 70829.273438], [231.174637, 52543.984375], [236.126022, 6921.694336], [237.164062, 14894.060547], [238.143784, 97540.835938], [239.179169, 114311.867188], [240.15921, 12405.782227], [241.194275, 32408.482422], [243.174194, 55324.464844], [243.210693, 58646.480469], [245.189545, 12389.211914], [250.143143, 56836.015625], [251.179413, 13874.369141], [252.159073, 87642.984375], [253.195633, 18131.101562], [255.172989, 10486.344727], [255.211349, 19151.875], [257.189484, 118800.023438], [257.228363, 7731.002441], [264.15921, 50178.140625], [265.194977, 25196.322266], [266.174622, 26573.382812], [269.190857, 8763.850586], [278.17395, 28459.958984], [279.210968, 18249.566406], [280.189026, 8500.951172], [281.22757, 6758.270996], [283.205872, 14380.776367], [292.189728, 23590.509766], [293.226135, 11522.839844], [295.212677, 6279.976074], [295.241333, 30602.609375], [297.223511, 13037.49707], [297.257996, 42195.167969], [304.190277, 37077.648438], [306.206177, 23529.333984], [309.254974, 7911.34082], [311.236572, 18091.257812], [311.274017, 21077.244141], [318.205902, 14494.129883], [319.242889, 23599.076172], [321.257172, 245397.53125], [332.221741, 28542.966797], [337.251617, 42570.484375], [339.226196, 11902.173828], [339.267822, 309951.53125], [339.311005, 5977.625], [357.279266, 15867.027344], [357.411469, 6874.378418], [376.828308, 6234.286621], [396.289032, 12597.556641], [412.284363, 25796.888672], [414.299835, 177172.578125], [414.353333, 10743.3125], [455.500488, 6575.193359], [459.083099, 5768.801758], [522.357544, 32320.246094], [551.383179, 82785.46875], [561.334778, 136030.390625], [579.347107, 232635.953125], [597.134033, 12862.246094], [597.19104, 20673.199219], [597.389465, 4335600.0], [597.550598, 16050.564453], [597.588867, 28634.619141], [598.393311, 31174.921875]], "ms2_explained_intensity": 0.7099}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "619.372000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-35(25,26)3)34(2)15-13-24(18-23(34)19-29(32)38)37-28(33(42)43)17-22-7-5-4-6-8-22/h4-8,21,23-29,32,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23+,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358068", "EXTRACTSCAN": "980", "SCANS": "640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "640", "FORMULA": "C35H52N2O6", "INCHIAUX": "YKUOLKCFJOBRLX-OROVJOBGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-014i-0000009000-4d9e9515ba0ad983e92e"}, "peaks": [[52.481041, 2374.41626], [66.589767, 2837.417969], [66.818024, 12178.869141], [68.815048, 9686.68457], [68.819168, 66731.578125], [76.521957, 2981.772461], [76.720589, 3361.981445], [92.551086, 17865.976562], [98.938599, 2956.173096], [122.642036, 3173.124756], [123.339752, 3272.641846], [150.057312, 3954.261719], [172.075394, 71951.648438], [172.111588, 10985.203125], [173.083588, 14099.447266], [174.091751, 8167.217773], [186.090973, 6648.139648], [188.54718, 3734.725586], [213.560516, 3980.72876], [219.808929, 3326.038574], [403.632965, 3450.211182], [454.293701, 10859.067383], [471.320435, 9388.089844], [544.339661, 8090.725098], [557.370789, 10076.935547], [583.349609, 14226.666016], [592.370239, 7215.921387], [601.362549, 223335.859375], [619.372986, 1182839.875], [620.37677, 9508.322266]], "ms2_explained_intensity": 0.2238}, {"metadata": {"COMPOUND_NAME": "Proline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.374000", "EXACTMASS": "546.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O6/c1-18(6-9-26(35)32-17-27(36)37)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)34)33-14-4-5-24(33)29(38)39/h18-25,28,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358069", "EXTRACTSCAN": "981", "SCANS": "641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "641", "FORMULA": "C31H50N2O6", "INCHIAUX": "XJFAZOAFOADVGJ-NPKLUJQDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-1510090000-8704117a26db7075d7e3"}, "peaks": [[50.436741, 59074.667969], [60.815868, 177056.890625], [60.819221, 1590016.375], [70.062241, 103526.515625], [70.065872, 1482543.125], [70.698318, 81554.257812], [76.040047, 404883.3125], [81.070473, 115501.945312], [83.086067, 88839.179688], [85.065338, 97144.21875], [88.481758, 83394.429688], [92.552521, 527234.625], [93.070374, 122867.5], [95.085953, 199688.40625], [99.582321, 85242.3125], [104.216568, 95848.953125], [107.08577, 348044.15625], [109.101517, 221002.296875], [112.075844, 83994.453125], [116.064339, 211803.640625], [116.070801, 9282208.0], [119.08564, 205398.21875], [121.101448, 342052.96875], [121.610291, 75636.710938], [131.085892, 109565.03125], [132.721069, 87967.085938], [133.101501, 302524.75], [135.117096, 573451.0], [136.841339, 128559.992188], [145.100983, 265161.25], [147.116684, 636320.0625], [149.095749, 98941.242188], [149.132721, 460461.0625], [155.714798, 77787.1875], [156.065094, 146153.78125], [157.100662, 79027.039062], [158.080978, 703113.6875], [159.117126, 255527.078125], [161.132446, 599716.1875], [163.111832, 353965.375], [163.148132, 360402.5], [171.116943, 96347.945312], [173.132263, 115866.070312], [175.111923, 318505.40625], [175.148087, 440901.09375], [177.127167, 516465.75], [183.118332, 81568.445312], [185.132462, 168366.6875], [187.148132, 245894.015625], [189.127838, 378391.71875], [189.16391, 131428.953125], [191.143021, 139082.84375], [197.132751, 109555.023438], [199.148621, 236693.84375], [201.163818, 497014.8125], [203.141846, 187359.53125], [203.179565, 156312.296875], [211.147964, 229192.59375], [213.163284, 198318.859375], [215.180222, 308683.0625], [217.159332, 154236.0], [225.162781, 173048.765625], [227.179047, 182660.484375], [229.158676, 341702.34375], [229.194214, 183900.25], [238.143005, 193148.4375], [239.179947, 158425.734375], [243.175018, 102484.320312], [243.211197, 133338.390625], [245.188995, 94894.859375], [250.144531, 189873.484375], [252.160065, 172244.828125], [257.190002, 207950.15625], [264.159027, 142501.53125], [283.206085, 100827.320312], [297.257477, 175702.671875], [304.191864, 98240.265625], [321.25647, 490104.46875], [339.267181, 732999.4375], [414.299713, 280050.375], [501.363556, 110167.671875], [529.362732, 278190.875], [547.373657, 29682836.0]], "ms2_explained_intensity": 0.4248}, {"metadata": {"COMPOUND_NAME": "Proline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.374000", "EXACTMASS": "546.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O6/c1-18(6-9-26(35)32-17-27(36)37)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)34)33-14-4-5-24(33)29(38)39/h18-25,28,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358070", "EXTRACTSCAN": "982", "SCANS": "642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "642", "FORMULA": "C31H50N2O6", "INCHIAUX": "XJFAZOAFOADVGJ-NPKLUJQDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-1621980000-78de4540c5d5b8ea3f23"}, "peaks": [[52.967609, 2430.845215], [55.368698, 5044.283691], [57.369801, 3246.01001], [60.819118, 7705.230469], [76.039833, 8021.160156], [76.570183, 2600.306641], [85.270683, 2620.842773], [92.551064, 17071.451172], [107.085167, 3344.070312], [114.055496, 3236.642334], [116.070961, 17512.300781], [119.085739, 5298.202148], [121.101486, 5766.902832], [125.096497, 4244.687012], [131.08519, 3566.00293], [133.10112, 5308.446777], [145.101395, 5011.54834], [147.116745, 5349.044434], [149.132538, 6775.14502], [157.102127, 4347.063477], [158.08168, 18455.8125], [158.093948, 4185.226074], [159.116318, 7125.313965], [161.132553, 5786.01709], [162.054764, 3525.344727], [163.111481, 8590.482422], [173.132004, 5156.379395], [175.147949, 6143.984375], [177.127106, 9873.193359], [185.13266, 6450.785156], [187.147217, 7897.88916], [189.127045, 5161.945801], [189.162735, 3972.536865], [193.12294, 5235.979004], [197.132675, 5567.233887], [199.149231, 4684.260254], [209.132599, 6429.843262], [211.147308, 7888.185547], [213.163681, 7197.695801], [223.14859, 3551.608154], [225.164047, 4052.521484], [229.158371, 6221.182129], [238.143478, 8032.897461], [241.158279, 3564.330322], [247.169861, 4748.727051], [252.15834, 4175.006836], [264.158386, 3724.70874], [281.188263, 4703.790527], [285.182343, 4231.370117], [299.201447, 6297.879883], [304.18985, 3523.235596], [319.206818, 4294.562012], [377.283966, 6990.855469], [387.26886, 14725.421875], [405.278137, 38204.238281], [414.302246, 8326.362305], [423.288025, 26628.876953], [434.304321, 5657.308105], [438.301697, 3396.912598], [440.316101, 11817.775391], [441.298126, 4887.941406], [452.315765, 8062.443359], [462.299164, 11965.082031], [466.336609, 4428.535645], [480.309967, 42759.921875], [494.287659, 5054.887207], [498.320374, 93145.023438], [516.331421, 89721.742188], [547.372986, 148558.6875]], "ms2_explained_intensity": 0.7729}, {"metadata": {"COMPOUND_NAME": "Proline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.374000", "EXACTMASS": "546.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O6/c1-18(6-9-26(35)32-17-27(36)37)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)34)33-14-4-5-24(33)29(38)39/h18-25,28,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358071", "EXTRACTSCAN": "983", "SCANS": "643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "643", "FORMULA": "C31H50N2O6", "INCHIAUX": "XJFAZOAFOADVGJ-NPKLUJQDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-1400090000-84a0f7ca1e0b48cb0890"}, "peaks": [[52.1059, 162713.3125], [55.027828, 178664.078125], [56.767391, 161716.484375], [58.817909, 480871.625], [60.815861, 483975.96875], [60.819221, 2335383.0], [60.881069, 162134.328125], [61.833988, 157094.46875], [70.065903, 1379193.875], [70.655289, 190429.6875], [76.039932, 489201.0], [92.549423, 932799.3125], [92.555733, 316474.6875], [93.070343, 296788.3125], [95.051247, 183932.53125], [95.085983, 371499.8125], [95.45079, 191046.765625], [100.198486, 191391.671875], [102.87014, 190934.171875], [103.551773, 221928.03125], [105.070427, 187144.203125], [107.035896, 166034.40625], [107.085922, 307360.125], [116.070831, 13855764.0], [119.085487, 265964.5], [121.101593, 297730.8125], [133.100876, 454233.03125], [134.703232, 192929.96875], [135.116867, 482648.125], [145.100845, 215195.875], [147.116531, 490774.03125], [149.132507, 745848.625], [158.08136, 693660.6875], [159.116379, 390748.15625], [161.13237, 429687.375], [163.111618, 563230.1875], [163.147995, 626861.125], [173.132889, 296899.34375], [175.147278, 997951.625], [177.127472, 1379622.375], [185.132645, 216416.671875], [189.127594, 319057.5], [191.142548, 247395.0625], [197.661163, 198335.984375], [201.164001, 819749.75], [203.178375, 210232.921875], [213.165237, 241035.640625], [215.17952, 321721.8125], [231.173569, 285324.96875], [238.144287, 279116.90625], [239.179504, 271503.0625], [252.15921, 493789.0625], [317.367523, 218076.734375], [321.257782, 546060.75], [339.26889, 612153.5625], [414.299561, 441123.09375], [472.337555, 246889.640625], [483.360931, 288964.5625], [501.36853, 326264.25], [529.363464, 8697363.0], [529.427307, 173654.625], [547.373474, 43955956.0]], "ms2_explained_intensity": 0.4247}, {"metadata": {"COMPOUND_NAME": "Proline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.374000", "EXACTMASS": "546.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N2O6/c1-18(6-9-26(35)32-17-27(36)37)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)34)33-14-4-5-24(33)29(38)39/h18-25,28,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358072", "EXTRACTSCAN": "984", "SCANS": "644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "644", "FORMULA": "C31H50N2O6", "INCHIAUX": "XJFAZOAFOADVGJ-NPKLUJQDSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-1710090000-1cfc1a50d79cd8673303"}, "peaks": [[58.351109, 72513.03125], [60.819199, 1087442.75], [70.065933, 806072.375], [76.040009, 424421.09375], [81.07061, 204329.765625], [82.043114, 97427.890625], [87.148888, 77390.6875], [92.549522, 345882.5], [95.085899, 235199.671875], [99.977417, 83669.539062], [105.069672, 115821.4375], [107.085953, 229146.390625], [109.101089, 124227.273438], [116.070801, 8590746.0], [121.10144, 339753.1875], [123.116211, 95133.257812], [133.101379, 273839.90625], [135.116562, 441621.78125], [145.100906, 137770.6875], [147.116852, 386043.9375], [149.096161, 126431.859375], [149.132401, 686671.75], [152.105759, 108668.265625], [158.080872, 792273.0], [159.116653, 116190.59375], [161.132309, 695583.375], [163.111816, 324024.375], [163.147858, 394552.03125], [165.538452, 85284.859375], [173.131638, 178719.953125], [175.111633, 163691.953125], [175.147964, 766794.0625], [177.127243, 728074.6875], [185.132492, 173175.46875], [187.148193, 176274.90625], [189.127213, 244005.546875], [189.163651, 204568.875], [191.143585, 174108.3125], [199.147888, 107638.515625], [201.163101, 584459.375], [203.177872, 87797.335938], [211.148895, 218878.375], [213.163437, 123185.328125], [215.178802, 455906.0625], [227.178177, 142430.265625], [229.158173, 197169.203125], [231.174881, 119327.078125], [238.143997, 320962.53125], [239.17955, 158565.484375], [243.174988, 105191.71875], [252.159348, 278208.9375], [257.190765, 177521.09375], [264.159393, 194569.46875], [266.174622, 191848.625], [321.257202, 614967.5625], [339.267792, 956245.75], [353.91803, 111802.828125], [414.299744, 1026200.875], [529.362549, 370431.4375], [547.373535, 20228020.0]], "ms2_explained_intensity": 0.5116}, {"metadata": {"COMPOUND_NAME": "Serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.353000", "EXACTMASS": "536.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O7/c1-16(4-7-24(34)30-14-25(35)36)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)33)31-22(15-32)27(37)38/h16-23,26,31-33H,4-15H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358073", "EXTRACTSCAN": "985", "SCANS": "645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "645", "FORMULA": "C29H48N2O7", "INCHIAUX": "YIMMSRXMVLVWBJ-LSXVPSKYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-1941160000-3d2f69b94cfc1188a7a9"}, "peaks": [[55.055119, 13558.173828], [55.075459, 5728.73291], [57.704559, 11956.536133], [59.7024, 32105.392578], [59.705799, 209037.234375], [60.042381, 11918.574219], [60.0452, 155967.5], [62.162651, 6343.432129], [67.054893, 12540.485352], [69.931793, 7401.552734], [76.039993, 213917.3125], [79.054817, 9681.151367], [79.801758, 5666.161133], [80.198853, 5963.216797], [81.070457, 73429.953125], [83.085983, 27617.673828], [85.06514, 20361.021484], [88.039803, 75104.242188], [90.055496, 9464.776367], [91.054749, 14108.375], [92.550087, 38320.074219], [92.556351, 13822.041992], [93.070412, 43001.511719], [95.086037, 109952.6875], [97.065117, 10766.357422], [105.070259, 55312.75], [106.050163, 990619.9375], [107.085777, 98949.3125], [109.101578, 86426.882812], [111.081253, 8020.40332], [112.075912, 17188.060547], [114.055321, 8661.608398], [116.466911, 6473.463867], [119.085564, 91099.34375], [121.101303, 169752.609375], [121.402527, 7055.165039], [123.080406, 10352.602539], [123.116638, 38182.476562], [125.096207, 27346.509766], [131.085693, 33800.71875], [133.101028, 146692.109375], [134.335266, 15883.863281], [135.080429, 14697.241211], [135.106262, 9657.894531], [135.116653, 218071.875], [137.095642, 23646.244141], [138.091507, 17065.490234], [143.085617, 32486.914062], [145.101044, 81373.710938], [147.116684, 260292.375], [149.096115, 27041.035156], [149.132401, 241418.953125], [151.111832, 36441.925781], [152.10733, 7650.807129], [155.085068, 11881.197266], [156.065155, 83081.164062], [157.100739, 41142.851562], [158.070755, 7611.710449], [158.081009, 389123.0], [158.094406, 10978.254883], [159.116638, 151955.359375], [159.12912, 11602.884766], [161.096207, 25205.902344], [161.132294, 360920.96875], [163.111511, 180375.15625], [163.124542, 11535.723633], [163.147903, 172427.765625], [163.161636, 8515.990234], [164.107422, 7833.300781], [165.127319, 16460.990234], [169.101242, 26188.779297], [171.116699, 48252.613281], [172.096802, 38769.640625], [173.132339, 75422.367188], [173.146164, 11344.729492], [175.111618, 141811.15625], [175.147888, 272403.25], [175.163269, 11534.075195], [177.127167, 233379.34375], [177.163605, 20717.119141], [179.283096, 6927.919434], [183.116699, 32400.070312], [184.096848, 31407.712891], [185.132248, 88770.34375], [186.112122, 10253.390625], [187.112076, 16381.475586], [187.147903, 92498.75], [189.12735, 140524.390625], [189.163483, 118834.453125], [191.14241, 81813.601562], [191.179581, 8197.488281], [197.131973, 42111.300781], [198.113007, 34310.25], [199.147888, 77747.328125], [201.147293, 6163.723633], [201.163574, 347239.28125], [203.143005, 83762.257812], [203.179214, 54991.265625], [205.158707, 26824.728516], [206.36525, 7127.84375], [209.132706, 12906.983398], [210.112198, 15372.441406], [211.147919, 135469.765625], [212.127899, 34313.800781], [213.163727, 84968.734375], [215.145187, 39244.183594], [215.178986, 233115.171875], [217.158554, 62606.355469], [217.194611, 30872.789062], [224.127701, 41380.710938], [225.163406, 84823.820312], [226.143066, 35231.691406], [227.143066, 8161.805664], [227.178818, 64204.574219], [229.158707, 129621.5625], [229.194031, 72278.859375], [231.173935, 58053.191406], [236.128738, 8080.487305], [237.162598, 10243.139648], [238.143326, 139975.28125], [239.179077, 109110.179688], [240.158844, 22308.320312], [241.194717, 32245.039062], [243.174484, 59442.476562], [243.209991, 78842.273438], [245.190002, 25982.091797], [250.143524, 71977.476562], [251.179184, 22193.978516], [252.158859, 122768.6875], [253.194107, 16925.814453], [255.210938, 17372.568359], [257.189575, 119257.289062], [264.158783, 75643.085938], [265.194427, 37703.515625], [266.174927, 38323.785156], [269.189087, 9792.442383], [278.174194, 36740.398438], [279.210571, 17153.179688], [280.190704, 20705.808594], [281.225067, 12850.797852], [283.205078, 12179.547852], [292.190277, 32278.603516], [293.227386, 10828.579102], [294.206177, 15055.988281], [295.242493, 26558.990234], [297.22348, 14011.97168], [297.257568, 60399.976562], [304.190826, 72949.625], [306.205658, 21356.425781], [311.238129, 11959.108398], [311.273804, 37981.121094], [318.205627, 26072.658203], [319.240936, 11680.924805], [320.21994, 10971.682617], [321.257111, 345880.0625], [323.23819, 9443.476562], [332.219849, 46205.691406], [333.220947, 19928.152344], [337.252808, 25228.949219], [339.232452, 12611.543945], [339.267639, 531365.25], [351.231293, 15178.759766], [357.279144, 17552.265625], [396.291138, 20604.208984], [412.284485, 23671.917969], [414.299652, 588539.4375], [426.262726, 30169.509766], [430.291351, 10953.0625], [444.270691, 11596.691406], [483.282166, 9581.036133], [501.331726, 23975.060547], [519.3479, 194016.921875], [537.353149, 3868592.5]], "ms2_explained_intensity": 0.7196}, {"metadata": {"COMPOUND_NAME": "Serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.353000", "EXACTMASS": "536.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O7/c1-16(4-7-24(34)30-14-25(35)36)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)33)31-22(15-32)27(37)38/h16-23,26,31-33H,4-15H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358074", "EXTRACTSCAN": "986", "SCANS": "646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "646", "FORMULA": "C29H48N2O7", "INCHIAUX": "YIMMSRXMVLVWBJ-LSXVPSKYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-2631290000-1cb9a2d38c35effbdfef"}, "peaks": [[54.28886, 13372.557617], [55.703091, 25287.558594], [57.704689, 62868.675781], [59.705818, 149663.890625], [60.045219, 75012.796875], [69.968567, 16819.498047], [76.039932, 164192.421875], [81.07058, 44110.566406], [83.08622, 17845.496094], [84.323257, 14486.362305], [88.039818, 268534.65625], [88.045097, 16846.380859], [92.548897, 78008.039062], [92.555527, 54278.382812], [93.070457, 27041.332031], [95.085999, 63677.996094], [105.069832, 22324.589844], [106.050163, 402419.15625], [107.085823, 71765.570312], [109.101387, 30421.185547], [112.075951, 18110.419922], [119.08609, 58895.148438], [121.101402, 87186.59375], [131.085815, 42749.621094], [133.101013, 86440.90625], [135.116852, 109629.367188], [137.095779, 21081.410156], [140.070847, 21188.824219], [143.085846, 20072.707031], [145.100769, 72496.171875], [147.116776, 147318.75], [149.096695, 18142.474609], [149.132294, 126856.15625], [151.11116, 20783.267578], [156.065521, 20585.369141], [157.101334, 21385.654297], [158.080994, 289210.6875], [159.116318, 100378.179688], [161.132126, 191713.96875], [163.111359, 115613.984375], [163.147934, 89592.03125], [171.117279, 55013.894531], [172.096939, 29055.130859], [173.131989, 112729.015625], [175.112183, 51426.839844], [175.147812, 250740.390625], [177.127502, 150818.359375], [183.116089, 24724.878906], [184.096008, 19070.09375], [185.132889, 64190.597656], [186.113586, 17437.169922], [187.147644, 84707.492188], [189.128021, 70155.757812], [189.164474, 62361.867188], [191.143906, 46686.9375], [197.133789, 33847.183594], [199.148483, 66427.554688], [201.163391, 218408.40625], [203.143127, 62742.535156], [203.179703, 28437.060547], [209.132355, 21151.183594], [211.148453, 70719.609375], [212.12851, 32919.96875], [213.163498, 96081.398438], [215.178558, 134781.609375], [217.159851, 38875.917969], [225.164047, 47229.152344], [227.143723, 21860.541016], [227.179001, 121162.101562], [229.159241, 62508.667969], [229.194885, 40995.191406], [231.174515, 32127.201172], [237.164902, 21226.025391], [238.14296, 99464.203125], [239.17955, 58474.363281], [240.160812, 17726.822266], [241.195297, 37488.78125], [243.173981, 44267.570312], [243.21196, 43613.851562], [245.188278, 26506.789062], [250.14415, 42762.632812], [251.180206, 30384.900391], [252.159805, 65260.757812], [253.195557, 39183.285156], [255.21048, 38880.0], [257.191162, 60986.609375], [263.180573, 28631.621094], [264.159485, 51729.34375], [265.195374, 27072.986328], [266.175049, 32589.484375], [278.175629, 45368.0625], [292.189941, 37216.476562], [298.739807, 17088.8125], [304.191315, 26756.755859], [319.245514, 22672.4375], [321.221558, 28285.326172], [321.257111, 212739.71875], [332.222534, 44936.609375], [333.258331, 63182.984375], [339.267181, 328229.6875], [351.269318, 105725.726562], [414.299591, 780874.5], [416.306091, 16683.957031], [426.299866, 143881.21875], [455.327271, 30389.375], [483.285187, 25225.585938], [491.338043, 25544.96875], [501.333466, 478075.40625], [519.343018, 1162432.75], [537.354004, 2847849.25]], "ms2_explained_intensity": 0.734}, {"metadata": {"COMPOUND_NAME": "Serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.353000", "EXACTMASS": "536.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O7/c1-16(4-7-24(34)30-14-25(35)36)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)33)31-22(15-32)27(37)38/h16-23,26,31-33H,4-15H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358075", "EXTRACTSCAN": "987", "SCANS": "647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "647", "FORMULA": "C29H48N2O7", "INCHIAUX": "YIMMSRXMVLVWBJ-LSXVPSKYSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-1421190000-b4641f2fdedf2b9ddb75"}, "peaks": [[50.59148, 23877.732422], [52.630562, 21378.074219], [55.70295, 289620.59375], [55.70509, 24546.658203], [56.840179, 22824.351562], [57.704121, 539968.6875], [58.94957, 24976.279297], [59.705299, 1636899.5], [60.044559, 323096.78125], [67.054466, 30772.998047], [72.156677, 25619.251953], [76.039993, 1201979.25], [79.054352, 51760.1875], [81.070412, 203393.234375], [82.954819, 25466.271484], [83.085709, 36534.253906], [85.06546, 146863.6875], [85.069267, 46258.257812], [88.039871, 3107646.0], [88.045052, 139602.71875], [88.047546, 92947.828125], [91.054443, 65851.40625], [92.548073, 90453.070312], [92.554649, 132725.3125], [93.070312, 175109.609375], [93.705223, 24796.376953], [95.086037, 343615.5625], [105.070168, 260437.640625], [106.050148, 181973.828125], [107.085892, 311065.0625], [109.101517, 188488.125], [111.080353, 52225.398438], [112.075172, 30883.378906], [114.054787, 47114.328125], [117.069183, 77493.679688], [119.077759, 30667.126953], [119.085533, 312099.53125], [121.101318, 505489.5625], [123.079697, 64168.570312], [123.116226, 60514.175781], [125.095299, 76786.132812], [126.090424, 24415.060547], [130.04895, 33534.316406], [131.085358, 334323.1875], [133.101105, 583243.625], [134.334579, 64697.691406], [135.080063, 28166.398438], [135.116745, 671557.0625], [137.095184, 112408.929688], [138.090759, 49024.761719], [140.069839, 40158.652344], [141.676102, 24258.689453], [143.08493, 100077.15625], [145.101135, 522090.5], [147.116653, 828641.375], [149.095001, 98293.148438], [149.132339, 541265.6875], [151.111038, 121169.507812], [152.105881, 50691.953125], [155.084045, 40696.714844], [156.065201, 251661.796875], [157.101028, 206455.703125], [158.081009, 1414638.875], [158.100235, 38976.625], [159.116776, 653247.0], [161.095627, 67596.234375], [161.119095, 38614.128906], [161.132324, 932492.0625], [163.100006, 43731.519531], [163.111664, 554274.5625], [163.147995, 148218.84375], [165.126419, 61436.472656], [166.121704, 29438.9375], [169.100632, 74559.742188], [171.116653, 296458.1875], [172.095856, 105711.03125], [173.118134, 48112.730469], [173.132355, 1036376.8125], [175.111969, 343912.1875], [175.147903, 1052619.0], [177.127258, 958411.25], [177.16124, 43166.925781], [179.141541, 27207.494141], [180.100861, 35280.671875], [181.10083, 39805.414062], [183.117157, 133886.765625], [184.095856, 63667.519531], [185.132629, 399549.65625], [186.112076, 59415.945312], [187.112015, 54335.574219], [187.148056, 796975.5625], [189.127258, 370268.875], [189.163666, 450675.75], [191.142532, 214046.46875], [194.116776, 36516.605469], [195.116806, 53206.109375], [197.132309, 210852.609375], [198.112411, 128287.914062], [199.147858, 563932.0625], [201.125671, 31714.115234], [201.145065, 44645.421875], [201.163559, 721425.5625], [203.143051, 156355.5625], [203.17868, 89713.5625], [205.15889, 39148.507812], [209.132141, 196625.8125], [210.111206, 39464.890625], [211.147949, 330702.375], [212.127838, 190571.609375], [213.129578, 43971.792969], [213.163483, 1163556.0], [215.144897, 126274.179688], [215.179321, 424803.1875], [217.158203, 189189.625], [217.192276, 37168.40625], [223.147537, 154510.765625], [224.126968, 108388.25], [225.163452, 292060.4375], [226.143326, 130461.734375], [227.145554, 148163.953125], [227.17894, 1041578.4375], [229.159271, 173909.921875], [229.193954, 155458.09375], [231.173813, 88494.742188], [235.14682, 54575.027344], [237.162979, 211899.21875], [238.143311, 455204.0], [239.179504, 339618.5], [240.158249, 65337.980469], [241.158157, 90478.625], [241.194519, 420982.71875], [243.173523, 87788.1875], [243.209915, 62496.863281], [245.188766, 51975.941406], [250.143433, 282996.28125], [251.178726, 181675.8125], [252.159363, 395959.65625], [253.194351, 211629.140625], [255.174545, 196752.765625], [255.210464, 271651.34375], [257.189148, 139611.46875], [262.17984, 73945.070312], [263.178131, 90214.398438], [264.15918, 258730.265625], [265.195221, 134588.453125], [266.174072, 109770.953125], [266.201202, 45774.976562], [267.209961, 63799.878906], [269.189575, 126093.421875], [269.22403, 44976.523438], [271.205536, 52431.496094], [277.193939, 99246.515625], [278.17334, 84671.304688], [279.210297, 48024.730469], [279.534058, 32568.337891], [281.188965, 50904.808594], [283.203796, 83284.992188], [290.174347, 64113.164062], [291.209839, 74277.921875], [292.189789, 130758.578125], [293.226471, 35235.335938], [295.204163, 59369.199219], [295.24231, 39191.628906], [297.221466, 45495.449219], [297.255524, 49411.140625], [304.189606, 132538.625], [305.225922, 84097.460938], [306.206482, 56768.464844], [307.240692, 106117.742188], [309.222046, 46105.917969], [309.256287, 196048.859375], [311.237244, 39593.957031], [318.2052, 96821.132812], [321.257294, 683266.375], [323.234497, 89905.695312], [323.27298, 79146.0], [330.201752, 30945.121094], [332.222076, 165361.8125], [333.25705, 913117.25], [339.226471, 60059.472656], [339.267944, 1155861.125], [339.304596, 22193.878906], [344.21936, 74900.054688], [346.238892, 32202.640625], [351.2677, 1559402.0], [369.278992, 29669.703125], [370.235107, 49207.128906], [380.294281, 63483.671875], [382.310852, 34454.570312], [396.28775, 46465.253906], [398.304626, 86677.375], [408.287354, 66097.429688], [412.285675, 48963.800781], [414.299927, 2125232.0], [426.29953, 1865107.75], [444.31134, 94280.234375], [455.326263, 357831.59375], [457.343079, 42311.457031], [483.315857, 41536.367188], [501.331665, 4853097.0], [519.34259, 9025402.0], [537.137634, 66261.515625], [537.181213, 167716.65625], [537.353027, 26662446.0], [537.485229, 105852.71875], [537.524231, 172246.71875], [538.346497, 64640.800781]], "ms2_explained_intensity": 0.6592}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.369000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358076", "EXTRACTSCAN": "988", "SCANS": "648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "648", "FORMULA": "C30H50N2O7", "INCHIAUX": "XVIRNAGLCSPVGN-PFNGRAJVSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ul1-1643920000-913a9ea9cdedd6cb8b63"}, "peaks": [[50.25309, 30599.585938], [50.257141, 11286.518555], [52.254189, 11470.046875], [52.25816, 5540.117188], [53.36512, 3712.361816], [53.367512, 6069.293945], [55.3689, 23876.326172], [55.603649, 4870.375488], [57.370022, 15203.223633], [59.368599, 3558.495361], [59.37122, 12430.905273], [67.192909, 3871.208008], [74.268188, 4016.209229], [76.036201, 4937.699219], [76.040001, 71477.640625], [81.070389, 7669.72168], [85.065224, 10227.09082], [88.456139, 4339.699219], [91.054817, 3939.003662], [92.552872, 38775.425781], [93.070374, 9014.039062], [95.086067, 8884.929688], [104.071152, 5554.109375], [105.070282, 11342.595703], [107.0858, 19934.234375], [109.100967, 10196.214844], [111.080307, 5979.692871], [112.075813, 6867.763672], [114.055038, 6871.226074], [119.085602, 23399.203125], [120.065224, 7636.830566], [121.101334, 56011.558594], [123.080589, 7834.117676], [123.1166, 6457.810547], [125.09597, 13144.767578], [130.064911, 50474.585938], [131.068329, 13829.344727], [131.085663, 20765.214844], [132.101807, 58010.023438], [133.101044, 29778.433594], [135.116882, 30233.416016], [137.095688, 7036.261719], [137.133026, 5295.975586], [143.085815, 9692.054688], [145.064041, 6856.503906], [145.101074, 72570.046875], [147.080551, 6695.47998], [147.116714, 52495.238281], [149.095581, 7014.179688], [149.132355, 17314.46875], [151.11142, 7155.023926], [155.085617, 6815.220703], [156.065399, 12906.339844], [157.100418, 21354.423828], [158.080841, 88332.757812], [158.095947, 26041.658203], [159.099655, 16112.314453], [159.116562, 39076.007812], [161.095886, 6347.449219], [161.132675, 26073.455078], [163.074554, 9505.382812], [163.111465, 25295.658203], [165.12735, 12285.161133], [169.100845, 17582.380859], [171.116745, 38155.355469], [173.132263, 82686.484375], [175.111679, 16165.902344], [175.147781, 41873.132812], [177.127365, 35546.738281], [181.100098, 9062.462891], [183.116714, 31463.005859], [185.132401, 39290.640625], [186.112534, 5248.611816], [187.111832, 10547.503906], [187.148132, 27747.546875], [189.12767, 28333.716797], [191.142517, 10846.560547], [195.116608, 14176.290039], [197.132172, 28004.816406], [198.111908, 8910.358398], [199.111313, 8453.27832], [199.147644, 31092.21875], [199.298553, 4358.854492], [201.127411, 18987.738281], [201.163467, 28317.160156], [202.085892, 103412.820312], [203.089554, 50525.085938], [203.142136, 7720.37207], [205.121521, 5586.961426], [207.115631, 5096.383301], [209.132248, 30767.242188], [211.147491, 32733.945312], [212.127625, 11041.378906], [213.125946, 10309.737305], [213.163315, 30038.65625], [213.602692, 4487.499512], [214.143265, 11227.975586], [215.142075, 14596.712891], [215.178848, 11975.574219], [217.158554, 11635.367188], [219.137802, 8192.567383], [219.174316, 17859.185547], [221.132904, 8890.12207], [223.148575, 9769.601562], [224.126404, 6197.841797], [225.126984, 5766.666992], [225.163712, 27888.578125], [227.142441, 37146.0625], [227.178162, 19643.976562], [229.158417, 16800.28125], [235.147995, 17931.466797], [237.164398, 20508.558594], [238.143829, 15334.319336], [239.142975, 16607.685547], [239.178329, 22469.753906], [240.157486, 4544.760742], [241.157288, 6513.942871], [242.961884, 4600.163574], [243.137238, 6889.896973], [243.174133, 12699.711914], [245.153229, 7226.069336], [247.917664, 4490.36377], [249.162552, 8393.660156], [250.143982, 14599.43457], [251.141922, 5218.595703], [251.177811, 10618.283203], [252.159256, 13133.766602], [253.158401, 20297.707031], [253.194305, 10010.293945], [255.173859, 6249.601562], [257.153442, 8023.570312], [257.189758, 6343.737793], [261.162933, 16675.921875], [263.180054, 15197.282227], [264.15976, 24780.957031], [265.194397, 25507.521484], [267.172852, 15964.644531], [267.211243, 6140.185059], [269.152557, 6417.746582], [271.169647, 5494.390137], [273.186493, 4764.806641], [275.178772, 4879.129395], [277.194977, 11579.726562], [279.173737, 20864.359375], [279.209351, 10427.179688], [281.190186, 23207.521484], [283.204529, 17071.105469], [287.177643, 4846.41748], [289.193268, 6200.200684], [290.174255, 7779.82373], [292.190338, 17545.603516], [293.190002, 7138.187988], [295.205994, 9891.78418], [299.200836, 5766.37207], [303.2099, 7320.708008], [304.190216, 14321.457031], [305.188751, 11433.685547], [305.22644, 10965.563477], [307.205444, 35769.585938], [318.2052, 7511.682617], [321.220093, 13361.180664], [321.254791, 7839.663086], [323.199127, 13285.28418], [323.237061, 10467.828125], [325.180298, 6079.55127], [325.213837, 31757.292969], [331.203644, 14517.791016], [331.241455, 43926.695312], [333.219879, 12401.179688], [333.258148, 15362.515625], [335.234192, 6231.355469], [337.247559, 5577.812012], [339.230774, 5699.138672], [339.266968, 7355.441406], [341.220764, 14480.499023], [343.228699, 4502.82373], [349.214203, 29700.037109], [349.251587, 92805.90625], [349.289917, 4743.968262], [351.229797, 13282.40918], [351.267487, 23332.435547], [356.222107, 5326.336914], [358.235718, 21275.462891], [359.235931, 57265.621094], [359.273956, 14275.088867], [367.224823, 35855.191406], [370.236328, 7575.070801], [377.24588, 84242.625], [377.284912, 38411.0], [382.234406, 8994.760742], [385.237946, 21003.605469], [395.252472, 28402.445312], [395.291382, 7670.209961], [398.268494, 11743.345703], [400.246094, 6173.779785], [405.276917, 9734.672852], [406.232697, 8557.47168], [406.278107, 5822.760742], [408.251801, 9723.548828], [410.268585, 6470.437012], [412.284576, 6131.37207], [414.257355, 6440.454102], [423.288605, 20312.632812], [424.284851, 240542.859375], [424.329285, 3697.224365], [426.301605, 105099.15625], [434.26825, 124234.289062], [436.28363, 14574.956055], [438.302429, 10227.736328], [442.257111, 25114.550781], [444.27475, 30957.162109], [452.270477, 478293.15625], [454.294189, 18812.892578], [456.30899, 11502.135742], [460.267548, 36780.910156], [462.296082, 5623.817871], [470.2883, 149264.8125], [470.332672, 48575.425781], [472.302032, 29633.074219], [474.322693, 8341.845703], [478.278503, 11265.542969], [480.310486, 107792.164062], [480.374969, 3242.675537], [498.320679, 471438.40625], [498.37738, 7583.855957], [516.33136, 270887.90625], [516.40979, 9475.371094], [534.341858, 219877.15625], [551.369934, 30043.576172]], "ms2_explained_intensity": 0.9534}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.369000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358077", "EXTRACTSCAN": "989", "SCANS": "649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "649", "FORMULA": "C30H50N2O7", "INCHIAUX": "XVIRNAGLCSPVGN-PFNGRAJVSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-1621190000-a08c04fe3a1a1f2c96b2"}, "peaks": [[50.925072, 2806.632324], [56.05032, 5480.929688], [57.275459, 2523.14209], [57.65313, 2409.748779], [58.326031, 2728.836182], [59.25893, 2757.82373], [59.261841, 9022.146484], [61.25494, 4799.416016], [61.25967, 4082.882568], [61.263149, 33874.257812], [64.350517, 2655.05835], [65.306702, 3207.311768], [69.070938, 2853.454346], [76.039963, 45041.152344], [81.070557, 8043.02832], [85.0653, 8782.342773], [88.013962, 2942.786377], [88.03997, 8783.5625], [92.550858, 16365.234375], [93.070702, 7836.098145], [95.085983, 12282.594727], [101.056519, 3901.12915], [102.055267, 59224.835938], [102.061539, 4162.015137], [102.091438, 4700.234863], [105.070549, 7555.654785], [107.085823, 8785.099609], [109.101418, 33841.679688], [116.071114, 3931.794922], [119.085716, 10642.274414], [121.101044, 21412.611328], [123.117073, 4567.359863], [125.096367, 4852.907227], [128.070831, 6946.588867], [131.08577, 7798.346191], [131.489258, 3000.911865], [132.065475, 4176.182617], [133.10112, 27415.916016], [135.116806, 23346.625], [137.09639, 4977.978516], [140.070648, 4237.278809], [143.085938, 8153.257812], [145.101196, 16930.757812], [147.116379, 25432.292969], [149.097092, 3445.29834], [149.132706, 10825.082031], [155.670685, 3206.946533], [157.101334, 11880.540039], [158.0811, 35637.933594], [158.092697, 3895.545166], [159.116684, 25225.560547], [161.132111, 21468.333984], [163.111771, 14322.34082], [163.148621, 7762.737305], [168.065903, 7261.379883], [169.100891, 5399.36377], [171.117142, 10518.5], [173.096222, 3856.710938], [173.132233, 24578.542969], [175.11264, 11344.120117], [175.148071, 13534.989258], [177.127151, 16447.1875], [178.059082, 6792.019043], [183.11705, 6221.880371], [184.097458, 4971.015625], [185.132645, 13293.470703], [187.148026, 34746.902344], [189.127686, 10681.081055], [189.163742, 23680.777344], [191.143219, 8154.40918], [191.733734, 4489.293945], [195.117813, 4358.742188], [197.133087, 9766.998047], [199.148773, 12621.790039], [201.163727, 14973.097656], [203.142685, 4103.529785], [203.179916, 5484.444336], [208.097809, 3637.104248], [209.133377, 9079.875977], [211.148682, 12625.90332], [213.127991, 4769.916504], [213.163589, 17036.601562], [215.179642, 5416.502441], [217.159073, 6316.379395], [223.148056, 5943.230469], [225.165359, 7355.649414], [227.143311, 6594.856445], [227.179764, 14607.490234], [229.158478, 6084.508789], [237.164017, 7597.714844], [238.144135, 9422.904297], [239.179108, 11866.664062], [241.159561, 5586.761719], [241.195724, 8253.003906], [243.174377, 4156.854492], [243.210373, 3627.516846], [250.145355, 3895.754883], [251.178772, 4945.185059], [252.160019, 5577.576172], [253.157501, 3982.717285], [253.195938, 7517.458984], [255.17511, 7960.914062], [255.211502, 7991.18457], [257.189331, 5682.501953], [263.179932, 5386.418945], [264.158813, 4311.476074], [265.19519, 6111.610352], [267.210083, 6023.486816], [277.19397, 3675.10791], [279.211884, 5669.493652], [281.191864, 4608.797363], [283.206543, 5810.401367], [291.211456, 5159.604004], [295.207062, 7319.318359], [297.219147, 3996.774902], [304.190125, 5286.505859], [307.243744, 4869.124023], [309.221558, 6928.913574], [319.205444, 3715.835449], [321.257812, 5684.924805], [335.238373, 8192.041016], [337.215149, 6316.825195], [347.271576, 25058.373047], [348.217163, 26575.908203], [353.247864, 10252.256836], [365.284576, 49271.582031], [383.294067, 7773.324707], [384.254852, 5835.125], [394.23819, 4933.322266], [412.245514, 6398.405762], [428.280518, 16879.771484], [440.250458, 7384.230957], [440.315186, 51607.203125], [458.260925, 6714.327637], [458.325195, 50549.546875], [476.269043, 4468.496582], [476.337189, 4309.002441], [487.283752, 7691.241211], [489.375183, 3688.966309], [505.290405, 15447.316406], [506.366211, 4130.902832], [515.280273, 6508.981934], [515.34906, 30636.449219], [533.360596, 178981.0625], [551.302246, 48240.65625], [551.369385, 647849.875]], "ms2_explained_intensity": 0.6581}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.368000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358078", "EXTRACTSCAN": "990", "SCANS": "650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "650", "FORMULA": "C30H50N2O7", "INCHIAUX": "XVIRNAGLCSPVGN-PFNGRAJVSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-0892510000-acce78110fc286b2b704"}, "peaks": [[53.798012, 2742.781738], [54.931068, 2671.43457], [61.263031, 3848.618652], [63.611889, 2736.599365], [69.593437, 2914.900391], [69.959824, 2871.029297], [75.327591, 2965.30127], [76.039948, 25382.142578], [79.054581, 3241.672119], [81.070427, 3891.776367], [85.065147, 7224.585449], [92.549423, 8202.008789], [92.555389, 6210.057129], [93.070259, 3141.858398], [95.085136, 3168.074707], [100.111633, 3187.831543], [102.055321, 5581.313477], [107.085533, 7691.149902], [109.101517, 6429.288574], [114.09137, 9812.558594], [119.085861, 5653.938965], [120.065392, 15949.813477], [121.101753, 7487.353516], [123.11718, 3882.054199], [125.095947, 3382.758301], [130.050339, 5069.192383], [130.065094, 188034.125], [131.068512, 58618.820312], [131.084625, 4361.45166], [133.101028, 10483.984375], [135.116959, 16702.099609], [135.629868, 3283.55249], [145.101471, 7820.770996], [147.116791, 12457.728516], [149.132584, 16029.31543], [151.110626, 4938.824219], [157.100754, 5140.166016], [158.081116, 39702.558594], [158.096191, 122529.085938], [158.109436, 6114.290527], [159.099518, 50005.773438], [159.116348, 14745.209961], [161.132248, 20948.078125], [163.111511, 11500.986328], [163.147827, 9476.926758], [169.101517, 4587.473145], [171.116241, 8255.06543], [172.097382, 4191.958008], [173.132095, 9548.460938], [174.054855, 24317.8125], [175.058701, 8690.571289], [175.11087, 6370.893066], [175.148117, 25203.205078], [177.127182, 13311.529297], [185.132828, 9742.523438], [187.148285, 13091.368164], [189.127274, 8840.530273], [189.163223, 17456.308594], [191.143051, 4287.594238], [197.132629, 5197.155273], [199.147202, 9071.668945], [201.16394, 33555.148438], [202.086014, 425258.625], [203.089417, 224293.375], [203.142471, 5929.219238], [203.180389, 4585.762695], [209.132355, 4460.791992], [211.148087, 9362.069336], [212.127747, 8714.423828], [213.163712, 9556.828125], [215.144867, 4593.647949], [215.179108, 26588.109375], [217.158218, 4930.760254], [226.143127, 7411.716797], [227.14299, 4466.582031], [227.177917, 8606.358398], [229.158051, 9139.348633], [229.195724, 7956.121582], [238.143875, 10936.220703], [239.177582, 4513.165527], [243.17453, 4470.343262], [243.210526, 4589.284668], [250.141846, 3906.145996], [252.159698, 9518.319336], [253.156937, 5468.467285], [257.189056, 8257.958984], [263.177551, 5006.325684], [265.194672, 9141.71875], [266.174805, 4504.645996], [283.204773, 6527.202637], [292.189178, 7529.724609], [295.204712, 7081.277344], [297.255371, 5103.310059], [304.191315, 5258.923828], [321.221771, 5880.237793], [321.257324, 46272.03125], [325.215637, 3784.152588], [332.222412, 5381.777344], [333.220734, 6989.547363], [337.253448, 5323.032227], [339.267792, 76325.96875], [348.179016, 6898.06543], [349.25238, 7385.409668], [351.230896, 13019.666992], [356.293457, 12308.385742], [359.235565, 8726.457031], [368.292755, 14610.115234], [369.240601, 7086.402832], [377.247345, 17347.794922], [388.246002, 4233.345215], [395.25766, 4822.450684], [414.299744, 339565.875], [424.284393, 6922.975098], [426.264679, 11414.353516], [432.311005, 77051.632812], [434.270142, 8777.125], [444.273285, 34251.183594], [450.320282, 4553.001465], [452.276794, 24282.601562], [459.028107, 3789.591064], [470.283813, 15871.431641], [488.302155, 17198.380859], [498.320953, 8863.548828], [515.34552, 9688.853516], [516.332703, 15705.71582], [533.351318, 12778.308594], [534.339844, 10806.219727], [551.367615, 53767.898438]], "ms2_explained_intensity": 0.916}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.369000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358079", "EXTRACTSCAN": "991", "SCANS": "651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "651", "FORMULA": "C30H50N2O7", "INCHIAUX": "XVIRNAGLCSPVGN-PFNGRAJVSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0uxr-1973530000-dee69a00e136aebad9f7"}, "peaks": [[50.766361, 2953.253662], [52.145031, 9248.71875], [57.258301, 3282.958496], [57.260792, 12192.451172], [60.913429, 2777.722168], [62.4118, 3160.736328], [62.655159, 2733.015137], [73.065331, 6976.614746], [76.036903, 2852.332764], [76.040092, 30611.730469], [78.127861, 3115.744873], [80.286667, 3417.106934], [84.86232, 3105.466064], [85.065247, 7840.374512], [88.676201, 3301.377197], [88.946114, 3227.320312], [89.985397, 2991.234863], [92.548843, 10327.824219], [92.555153, 9317.041992], [93.070343, 6002.791016], [95.086113, 11520.676758], [97.192467, 3332.36377], [99.080673, 2972.586914], [102.055473, 22291.744141], [104.071533, 3607.045654], [105.070084, 6356.12207], [107.085831, 10458.338867], [108.452522, 3994.003418], [109.101372, 14032.304688], [118.086433, 4724.287109], [119.08564, 16044.353516], [120.065849, 21045.537109], [121.101303, 19387.175781], [123.080399, 5864.561523], [123.116608, 9342.734375], [125.095711, 8099.845215], [130.065247, 105590.65625], [130.892334, 3520.02417], [131.060303, 4026.929932], [131.068802, 43417.265625], [131.085358, 12440.956055], [133.101166, 19136.580078], [135.116776, 24177.964844], [137.095688, 6004.109863], [143.085236, 6903.164062], [143.341202, 3199.820801], [145.101028, 23264.648438], [147.080673, 4474.39209], [147.116882, 26154.826172], [149.132462, 13724.969727], [151.11113, 4958.675293], [156.065231, 6981.632324], [157.100937, 14897.65625], [158.081161, 58748.335938], [158.096283, 67700.726562], [159.099792, 29943.472656], [159.116653, 37547.054688], [161.132217, 32394.132812], [163.111328, 19224.109375], [163.146957, 7465.326172], [169.101395, 7280.401367], [171.116364, 18230.523438], [172.097153, 5372.293945], [173.13237, 42409.617188], [174.054581, 8478.313477], [175.057968, 5327.085449], [175.111374, 16741.148438], [175.147766, 39298.886719], [177.127304, 32154.349609], [183.117691, 7819.942871], [185.132431, 18087.724609], [187.147919, 24664.451172], [189.127365, 16209.394531], [189.163574, 8178.506348], [191.143127, 9609.373047], [191.608994, 4381.832031], [195.116882, 5795.44873], [197.132172, 12728.165039], [198.110962, 4750.695801], [199.112411, 4130.496582], [199.148071, 26147.761719], [201.16394, 22414.054688], [202.08609, 237080.0625], [203.0896, 121813.703125], [203.143097, 7031.333984], [208.134247, 5157.666504], [209.132324, 20477.351562], [210.148407, 7861.271484], [211.147766, 18512.023438], [212.128296, 11687.708008], [213.127472, 6790.528809], [213.163666, 45763.628906], [215.143005, 10431.701172], [215.179642, 12487.875], [216.138611, 3986.673096], [217.158249, 11670.086914], [218.154755, 4180.347656], [223.147522, 9287.677734], [224.125595, 3557.397461], [224.164917, 4857.006348], [225.163101, 17419.072266], [226.142029, 5225.406738], [227.142944, 12932.056641], [227.17836, 27101.621094], [229.158981, 9992.016602], [230.154205, 8619.303711], [231.174225, 4864.560547], [235.148483, 6511.529785], [237.163651, 9205.709961], [238.142914, 15717.09668], [239.141266, 3991.325439], [239.178848, 9865.467773], [241.15802, 6885.60498], [241.194656, 8041.613281], [243.174988, 15398.665039], [244.169434, 4984.078125], [245.153778, 3386.841797], [249.163574, 3845.162109], [250.144196, 5599.112793], [251.178421, 10728.866211], [252.159378, 12334.49707], [253.160202, 6550.875977], [253.195023, 6965.825195], [255.173798, 7594.405762], [256.169739, 13059.400391], [263.177643, 3769.430176], [264.160004, 10154.555664], [265.19397, 10497.745117], [266.1745, 5127.075195], [269.190887, 4579.746094], [270.185303, 17940.347656], [271.169281, 5333.943359], [271.200775, 3415.003174], [275.17923, 3878.000488], [275.469788, 4040.331543], [277.194763, 5670.114746], [281.188385, 5330.868164], [283.205902, 5700.765137], [284.199768, 4538.146973], [292.189819, 9163.467773], [293.190948, 4191.370117], [295.205719, 9803.771484], [302.211212, 8156.102051], [304.190979, 6096.366211], [305.224548, 4340.44043], [309.256592, 4417.251953], [318.20578, 5791.272461], [321.257935, 8659.408203], [323.236938, 5712.617188], [331.242493, 8340.299805], [333.219269, 11961.035156], [333.257599, 41614.574219], [339.268402, 14673.904297], [349.252319, 11165.485352], [351.22995, 23343.332031], [351.268066, 66172.726562], [358.236084, 5574.008789], [359.23584, 12021.232422], [369.241302, 19232.037109], [376.264038, 42642.90625], [377.247314, 25026.029297], [394.273834, 88244.453125], [395.258087, 11464.554688], [412.285004, 5965.998535], [414.299255, 34368.542969], [422.305481, 5979.399414], [424.283295, 18333.869141], [425.316223, 38781.417969], [426.30484, 83176.851562], [434.268433, 9716.607422], [440.314117, 11577.967773], [441.285828, 4018.426025], [443.326965, 11135.62207], [444.274658, 77867.726562], [452.278778, 38044.058594], [469.305542, 176202.09375], [470.290009, 39331.148438], [470.842072, 3742.58374], [471.354279, 4302.941406], [480.312622, 7924.076172], [487.315308, 14975.548828], [488.297302, 5656.998047], [498.321533, 18661.619141], [515.34729, 225850.578125], [516.331909, 21176.384766], [533.356445, 28160.443359], [534.342529, 23793.773438], [551.365479, 50962.839844], [551.501343, 3744.214111]], "ms2_explained_intensity": 0.9231}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.368000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358080", "EXTRACTSCAN": "992", "SCANS": "652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "652", "FORMULA": "C30H50N2O7", "INCHIAUX": "XVIRNAGLCSPVGN-PFNGRAJVSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0uk9-1931130000-a1bd9589d6330f78a8e4"}, "peaks": [[54.39389, 42558.007812], [55.05534, 78081.96875], [56.050201, 372788.53125], [59.261711, 114776.773438], [61.259621, 258449.328125], [61.263069, 2170618.5], [67.055061, 116142.296875], [74.060738, 3657448.75], [76.035583, 101312.742188], [76.03997, 2428927.0], [77.03952, 45625.632812], [79.054817, 156488.90625], [81.066139, 60317.902344], [81.070518, 855102.1875], [83.049667, 60029.9375], [83.086098, 289796.28125], [85.065331, 256902.8125], [91.054909, 181307.265625], [92.550957, 331382.34375], [93.070251, 594354.0625], [94.901009, 41223.449219], [95.085983, 1242453.125], [97.065231, 53722.285156], [97.101692, 102263.789062], [102.037758, 50170.507812], [102.04834, 118186.84375], [102.055298, 3925287.5], [102.062332, 91953.0625], [102.752647, 54440.753906], [105.070129, 567833.3125], [107.085823, 1445511.125], [109.10144, 879250.625], [112.075829, 183247.96875], [114.054878, 66318.414062], [117.070221, 88673.84375], [119.085609, 908647.125], [120.065643, 34291856.0], [120.083458, 244740.125], [121.101227, 1689765.5], [123.08062, 193310.71875], [123.116798, 427328.03125], [125.096321, 328908.09375], [126.091179, 64744.566406], [129.069504, 65928.507812], [130.050262, 86271.867188], [131.085297, 473606.09375], [133.101044, 1627347.75], [135.11673, 2423826.75], [137.095932, 292568.53125], [137.132294, 84718.546875], [137.83902, 98493.960938], [138.09169, 103571.109375], [139.112061, 94212.859375], [143.085571, 145654.46875], [145.101074, 953119.75], [147.116699, 2991963.75], [149.096176, 448644.5625], [149.132355, 4231740.5], [151.111771, 478393.4375], [152.107071, 76191.703125], [153.126999, 74864.421875], [155.08522, 84606.25], [156.065247, 794260.5], [157.100723, 362415.625], [158.067459, 94341.804688], [158.081009, 5487900.5], [159.116669, 1623783.25], [161.095963, 206276.859375], [161.132294, 3650543.25], [163.111465, 2286494.75], [163.147797, 1972073.125], [165.126816, 238491.03125], [169.101135, 163876.859375], [171.116806, 370263.8125], [172.096451, 532328.5], [173.132309, 889960.3125], [175.112152, 947007.3125], [175.147903, 5332714.0], [177.111221, 73530.109375], [177.127167, 3509965.5], [177.143097, 121206.679688], [177.16214, 321998.65625], [179.142639, 84375.5], [183.116089, 290701.96875], [184.096924, 263634.53125], [185.132416, 978635.0], [186.112381, 172398.46875], [187.112015, 76470.539062], [187.148041, 1238616.125], [189.127213, 1353901.5], [189.163544, 1996079.0], [191.142853, 1055940.625], [191.179398, 63404.730469], [193.158249, 64356.765625], [197.132263, 329931.78125], [198.112549, 351913.15625], [199.147903, 897526.125], [199.164871, 89655.804688], [200.12822, 174269.875], [201.132614, 82662.945312], [201.163559, 4911647.0], [203.142914, 809748.125], [203.179276, 725734.3125], [205.159103, 177665.046875], [209.132233, 126175.054688], [210.112122, 233792.25], [211.147873, 1348598.0], [212.127945, 550186.125], [213.163345, 1054850.75], [215.143387, 305253.21875], [215.179016, 3130624.25], [217.158813, 641322.5625], [217.194443, 385715.03125], [219.173889, 126746.523438], [224.127716, 579145.375], [225.163391, 870527.1875], [226.1436, 519216.625], [227.179306, 703801.125], [229.158752, 1278491.625], [229.194061, 920662.9375], [231.174362, 673023.3125], [233.190689, 130891.53125], [234.148926, 108789.421875], [236.128174, 113297.9375], [238.143265, 1959827.0], [239.178818, 1063278.0], [240.158463, 412100.53125], [241.194305, 502550.0], [243.173996, 801855.75], [243.210205, 1095029.625], [245.189209, 432210.125], [247.168732, 50753.941406], [250.14325, 690294.5], [251.179245, 141785.328125], [252.158951, 1787681.75], [253.194275, 154306.921875], [254.174759, 75319.71875], [255.173019, 61610.242188], [255.211075, 111592.710938], [257.189636, 1358220.375], [257.225098, 150596.484375], [264.158966, 1118235.0], [265.195129, 217884.203125], [266.1745, 834246.75], [268.192139, 53775.285156], [269.187622, 59339.457031], [269.226196, 59978.921875], [271.205933, 162342.890625], [278.174805, 529785.8125], [279.21051, 181871.0625], [280.190002, 319619.5625], [281.226288, 88380.960938], [283.20517, 169843.828125], [292.190277, 445284.34375], [293.225922, 97454.710938], [294.207733, 105926.507812], [295.241943, 178706.84375], [297.223145, 124313.476562], [297.257538, 607883.5], [304.190704, 715066.8125], [306.206482, 472998.8125], [308.220886, 190156.453125], [311.237274, 140238.375], [311.272522, 180823.796875], [318.205933, 397348.5625], [320.18808, 55524.320312], [320.220551, 253141.734375], [321.228302, 96134.773438], [321.257172, 4268364.0], [332.221222, 998176.875], [339.267731, 6744365.0], [346.237061, 135835.796875], [348.85965, 55852.5], [357.275757, 72390.703125], [368.294586, 96752.289062], [396.289734, 235763.421875], [409.352814, 55449.875], [414.299774, 11777706.0], [432.309814, 72871.601562], [515.34436, 77554.710938], [533.357483, 2388888.0], [551.368408, 39819496.0], [551.542664, 283303.78125], [552.370239, 110780.59375]], "ms2_explained_intensity": 0.7947}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.369000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358081", "EXTRACTSCAN": "993", "SCANS": "653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "653", "FORMULA": "C30H50N2O7", "INCHIAUX": "XVIRNAGLCSPVGN-PFNGRAJVSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-2720090000-dd6440512010219ffe20"}, "peaks": [[50.23547, 123128.9375], [50.925579, 138369.453125], [51.92086, 167588.71875], [56.027851, 152037.875], [57.168499, 155188.53125], [59.261848, 485363.75], [61.2631, 1578768.125], [74.060753, 1461057.75], [76.039963, 1179758.25], [81.070442, 302230.75], [83.085876, 194037.265625], [85.927383, 145445.0625], [91.05484, 191341.03125], [92.548882, 765437.5625], [92.555328, 453451.5625], [93.07032, 370773.40625], [94.874786, 170412.578125], [95.085838, 585497.125], [97.894173, 173784.546875], [102.055313, 1812865.125], [105.069908, 286137.65625], [107.0858, 623913.0], [109.101196, 287944.84375], [119.085472, 325199.28125], [120.065659, 11131728.0], [121.101158, 588529.625], [131.085007, 170468.546875], [133.101166, 580323.0625], [135.116699, 1207438.375], [145.10173, 376312.25], [147.117279, 1001792.3125], [149.132111, 1278569.25], [156.065033, 295203.0], [158.081024, 1917427.0], [159.116745, 613909.0625], [161.132538, 1486003.375], [161.75238, 161024.296875], [163.110931, 799096.4375], [163.147812, 1139519.375], [171.116714, 214997.25], [173.132706, 274730.8125], [175.112091, 374013.78125], [175.147873, 1905928.5], [177.127228, 1658662.0], [177.163864, 245885.359375], [183.115921, 173319.25], [185.133133, 260111.78125], [187.148666, 349426.21875], [189.127701, 394920.65625], [189.163773, 690779.8125], [191.143341, 361598.0625], [197.133148, 261115.40625], [199.147781, 403754.71875], [201.16304, 1704813.375], [203.143448, 253684.359375], [211.14798, 416021.5], [212.127975, 236097.65625], [213.163132, 408793.8125], [215.178864, 967198.625], [217.15918, 379526.40625], [224.126404, 226659.78125], [227.179428, 383497.84375], [229.15831, 415716.0], [238.143372, 878824.0625], [239.180023, 402892.21875], [241.194992, 218655.265625], [243.210999, 189779.140625], [250.144302, 365916.0625], [252.159515, 636604.8125], [257.189819, 461233.21875], [264.159485, 360449.1875], [266.174194, 210466.265625], [292.190826, 193886.734375], [318.205353, 279500.78125], [321.257782, 1239857.625], [339.268341, 2053658.625], [414.300934, 2649002.75], [440.314728, 217123.75], [500.254364, 186453.515625], [515.349548, 528181.25], [531.60791, 190911.0625], [533.35791, 7948282.5], [551.368408, 30036158.0]], "ms2_explained_intensity": 0.6406}, {"metadata": {"COMPOUND_NAME": "Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "573.351000", "EXACTMASS": "550.362", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358082", "EXTRACTSCAN": "994", "SCANS": "654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "654", "FORMULA": "C30H50N2O7", "INCHIAUX": "XVIRNAGLCSPVGN-PFNGRAJVSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-0000190000-b670d08f641c570fd9a5"}, "peaks": [[50.476791, 3957.016846], [58.465721, 2332.709717], [58.813641, 7578.227539], [63.701939, 6153.218262], [63.705509, 45232.054688], [92.549782, 11790.130859], [98.021523, 6728.289551], [142.047455, 12694.452148], [153.605835, 3273.740967], [156.077621, 5561.483398], [259.54425, 3102.614258], [379.263733, 4552.196289], [436.283752, 14581.380859], [454.291687, 75983.398438], [471.318542, 10946.133789], [493.347198, 6090.706055], [498.316498, 4552.73584], [511.308075, 8923.920898], [511.354126, 9500.131836], [529.255554, 3139.379639], [529.32373, 129720.304688], [537.647583, 3161.691162], [546.454773, 3355.470703], [555.340027, 8963.336914], [573.350159, 827597.5], [573.446045, 7772.155273]], "ms2_explained_intensity": 0.2435}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "636.400000", "EXACTMASS": "635.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O6/c1-21(8-11-32(42)39-20-33(43)44)26-9-10-27-34-28(13-15-37(26,27)3)36(2)14-12-24(17-23(36)18-31(34)41)40-30(35(45)46)16-22-19-38-29-7-5-4-6-25(22)29/h4-7,19,21,23-24,26-28,30-31,34,38,40-41H,8-18,20H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)/t21-,23+,24?,26-,27+,28+,30?,31-,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358083", "EXTRACTSCAN": "995", "SCANS": "655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "655", "FORMULA": "C37H53N3O6", "INCHIAUX": "OLIXBCAYVCMDTB-LGBYBLOKSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-000i-1920106000-06170b0a98a1697d4932"}, "peaks": [[54.145859, 248577.25], [70.710953, 1380965.875], [75.320023, 102837.0625], [76.036232, 90423.101562], [76.039917, 852069.875], [76.270142, 104196.398438], [81.070328, 314309.125], [91.170013, 135987.984375], [92.547699, 216620.234375], [92.554123, 657644.875], [93.070343, 207979.359375], [95.085617, 363843.40625], [105.069809, 202496.46875], [107.085701, 263194.9375], [109.101059, 181487.46875], [114.539948, 119193.828125], [119.085777, 249078.09375], [121.10099, 483591.53125], [125.54306, 135109.0], [132.080872, 1736367.75], [133.100845, 376958.40625], [135.116516, 503229.15625], [144.081528, 169818.90625], [145.100922, 324157.8125], [146.060059, 1664069.0], [147.11673, 598421.0], [149.132217, 696751.3125], [158.081085, 857847.1875], [159.091232, 432858.40625], [159.116287, 526001.125], [161.131897, 806834.625], [163.111603, 680046.5], [163.14772, 267602.21875], [171.116119, 165811.109375], [173.131409, 214287.8125], [175.111786, 265125.375], [175.147781, 921521.3125], [177.127197, 1071246.25], [185.131897, 447556.8125], [187.148361, 272080.59375], [188.070465, 19538340.0], [189.127579, 215853.4375], [189.163361, 209930.46875], [191.14238, 222367.53125], [199.147949, 379306.4375], [201.163834, 850614.25], [205.096939, 5832753.0], [211.14798, 392703.15625], [213.163147, 221101.0625], [215.178543, 566737.5625], [217.158127, 166816.734375], [225.163193, 170828.6875], [227.179382, 364993.5], [229.158493, 266142.125], [229.195099, 277167.90625], [230.460907, 121101.679688], [237.16301, 151962.53125], [238.143463, 320590.6875], [239.178391, 294522.34375], [243.174454, 177929.875], [243.209351, 167409.109375], [252.159119, 273577.375], [257.189606, 208225.0625], [263.449951, 118684.992188], [278.174988, 156335.15625], [295.20108, 113208.9375], [295.238037, 154070.09375], [297.401794, 109131.523438], [315.133331, 119437.296875], [319.242096, 352542.21875], [321.257996, 486903.625], [337.251373, 582284.9375], [339.267517, 763536.3125], [394.271332, 163488.9375], [412.284027, 637391.125], [414.300354, 826502.375], [431.327179, 788173.25], [441.310699, 290255.25], [449.337219, 790031.9375], [487.249054, 258865.828125], [487.316498, 4206705.5], [505.32843, 364780.03125], [590.393616, 181525.15625], [618.389526, 2400615.75], [636.399902, 24287236.0], [637.404114, 295575.3125]], "ms2_explained_intensity": 0.6845}, {"metadata": {"COMPOUND_NAME": "Tryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "636.400000", "EXACTMASS": "635.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H53N3O6/c1-21(8-11-32(42)39-20-33(43)44)26-9-10-27-34-28(13-15-37(26,27)3)36(2)14-12-24(17-23(36)18-31(34)41)40-30(35(45)46)16-22-19-38-29-7-5-4-6-25(22)29/h4-7,19,21,23-24,26-28,30-31,34,38,40-41H,8-18,20H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)/t21-,23+,24?,26-,27+,28+,30?,31-,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358084", "EXTRACTSCAN": "996", "SCANS": "656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "656", "FORMULA": "C37H53N3O6", "INCHIAUX": "OLIXBCAYVCMDTB-LGBYBLOKSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-000i-0930003000-c115a626efe4bd8b8c4d"}, "peaks": [[58.968819, 12691.757812], [67.467346, 11493.222656], [70.710953, 116876.25], [72.584198, 13191.172852], [75.98217, 13412.414062], [76.039886, 85125.03125], [81.070084, 24334.154297], [83.086197, 15497.459961], [83.157303, 14152.532227], [84.934517, 13567.558594], [92.550743, 125020.820312], [93.070107, 16261.161133], [95.085922, 27305.478516], [105.070183, 26540.160156], [107.08548, 52383.15625], [109.101227, 33933.433594], [110.920464, 13353.129883], [116.469353, 13206.885742], [118.001549, 12969.770508], [118.066261, 14265.199219], [119.085159, 35495.464844], [121.101143, 65028.039062], [123.116959, 15528.493164], [131.085495, 19118.791016], [132.08075, 95016.929688], [133.100922, 61535.097656], [135.116684, 66219.179688], [144.079941, 36915.628906], [144.886856, 13999.922852], [145.100632, 38705.792969], [146.060089, 222392.265625], [147.116562, 112392.554688], [149.132401, 128437.21875], [154.21814, 16409.716797], [156.064926, 22586.921875], [158.080948, 169843.328125], [159.091507, 31390.767578], [159.116409, 48202.648438], [161.132309, 108288.679688], [163.112198, 71252.070312], [163.147827, 64539.289062], [172.09729, 17508.09375], [173.131989, 33941.699219], [175.111633, 41577.511719], [175.148071, 130728.367188], [177.127304, 133314.921875], [185.131531, 19162.632812], [187.147827, 23023.164062], [188.035034, 19843.648438], [188.070435, 2505999.0], [189.127396, 47875.828125], [189.163254, 34965.335938], [191.142807, 39634.722656], [197.133026, 28174.246094], [199.148529, 37887.636719], [201.163696, 121997.742188], [203.179001, 15741.609375], [205.09697, 1203179.75], [211.147949, 40751.683594], [212.127701, 23234.289062], [213.162811, 35969.285156], [215.179245, 57852.914062], [225.163208, 27674.625], [227.17894, 28216.804688], [229.158203, 46873.496094], [229.196075, 23025.632812], [237.163834, 15679.988281], [238.143051, 30210.392578], [243.209808, 21451.638672], [245.190079, 17314.740234], [250.145645, 16864.035156], [252.159622, 36586.707031], [257.189056, 33331.726562], [264.158844, 30721.021484], [297.259155, 20009.666016], [306.203827, 17992.0625], [321.256866, 125831.539062], [332.221497, 21608.404297], [337.253845, 15689.363281], [339.26767, 151706.875], [356.472076, 15733.132812], [412.28241, 20356.457031], [414.299103, 183485.390625], [487.31842, 86011.0625], [505.32428, 30372.742188], [531.564209, 17397.738281], [618.388611, 35263.550781], [636.399719, 2040601.875], [641.673279, 16451.753906]], "ms2_explained_intensity": 0.7492}, {"metadata": {"COMPOUND_NAME": "Tyrosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "613.384000", "EXACTMASS": "612.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O7/c1-20(4-11-30(40)36-19-31(41)42)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-29(32)39)37-28(33(43)44)16-21-5-7-24(38)8-6-21/h5-8,20,22-23,25-29,32,37-39H,4,9-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22+,23?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358085", "EXTRACTSCAN": "997", "SCANS": "657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "657", "FORMULA": "C35H52N2O7", "INCHIAUX": "HIQWMEGAZGGCPV-SCRBSQQSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03di-0910003000-0f90e67f00652c50cbae"}, "peaks": [[58.568199, 3166.762695], [60.452171, 3154.327393], [68.149818, 7380.728027], [68.153778, 25751.574219], [73.381729, 3900.005127], [76.040108, 20363.541016], [81.070503, 7302.347656], [83.086327, 3376.015625], [92.551659, 23597.552734], [92.709152, 3302.190918], [93.070297, 9894.948242], [95.085892, 16276.679688], [104.054298, 3251.164062], [105.070427, 7699.16748], [107.085876, 12957.998047], [109.10144, 9085.099609], [110.071404, 26298.955078], [119.049438, 10435.582031], [119.086113, 11654.208984], [120.081238, 4969.425293], [121.101349, 17548.681641], [123.044144, 14120.046875], [123.116852, 5011.921875], [131.086136, 5495.758789], [133.101151, 24229.494141], [135.116684, 29817.439453], [136.075592, 95130.117188], [145.101471, 12763.875], [146.081314, 3762.744141], [147.043976, 17657.003906], [147.116806, 33667.1875], [149.095932, 4977.058594], [149.132446, 19824.033203], [150.058716, 12112.039062], [156.065216, 10225.371094], [156.076614, 182958.5625], [157.101273, 7262.84668], [158.080917, 41279.597656], [159.116882, 22401.806641], [161.132309, 39736.878906], [161.144943, 4050.162354], [162.076431, 3978.841309], [163.111374, 19679.791016], [163.14827, 17651.648438], [164.09169, 3958.798096], [165.054459, 183268.71875], [166.086533, 8278.085938], [172.096802, 3860.252197], [173.132675, 11655.552734], [175.11235, 15545.007812], [175.14798, 29791.90625], [177.127243, 29309.048828], [178.594757, 3126.511963], [182.081039, 239875.8125], [182.102081, 30278.224609], [183.116516, 5622.095215], [185.132263, 10678.508789], [187.148407, 10132.114258], [189.127457, 16351.165039], [189.164215, 10007.435547], [191.143082, 7656.492676], [197.133026, 6860.175293], [199.148804, 9634.793945], [201.163681, 28264.640625], [203.143372, 8253.134766], [211.148056, 16486.433594], [212.129349, 4715.241211], [213.164032, 10239.472656], [215.179214, 24132.431641], [217.15831, 10294.167969], [225.164047, 8953.537109], [226.144165, 4265.958008], [227.179977, 6948.461426], [229.159058, 14187.269531], [229.194778, 6946.555664], [231.174698, 6961.627441], [238.144547, 15583.688477], [239.18013, 14574.029297], [243.173111, 4889.706055], [243.211014, 5668.02002], [250.143982, 6511.04541], [252.159988, 9648.508789], [253.193985, 5139.292969], [257.190521, 10291.756836], [264.15979, 4820.95752], [265.195312, 6951.662109], [271.506531, 3812.655518], [297.258484, 6789.215332], [300.386139, 3596.07666], [304.190521, 6371.373535], [321.2565, 22132.599609], [335.237915, 6464.286133], [339.267731, 33575.949219], [410.269165, 6689.144043], [414.300201, 29830.46875], [428.28064, 4866.826172], [440.332703, 3523.652588], [522.358643, 5298.95752], [577.335815, 14622.686523], [595.356018, 27902.785156], [613.386902, 592448.3125]], "ms2_explained_intensity": 0.6919}, {"metadata": {"COMPOUND_NAME": "Tyrosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "613.384000", "EXACTMASS": "612.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O7/c1-20(4-11-30(40)36-19-31(41)42)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-29(32)39)37-28(33(43)44)16-21-5-7-24(38)8-6-21/h5-8,20,22-23,25-29,32,37-39H,4,9-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22+,23?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358086", "EXTRACTSCAN": "998", "SCANS": "658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "658", "FORMULA": "C35H52N2O7", "INCHIAUX": "HIQWMEGAZGGCPV-SCRBSQQSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-03e9-0910003000-87619cbfe6fd64cc51f6"}, "peaks": [[57.098831, 29910.181641], [66.152428, 159294.84375], [67.054871, 40226.289062], [68.153633, 680164.0625], [75.251846, 25863.582031], [76.036392, 33731.296875], [76.040024, 510275.3125], [76.295357, 42952.585938], [77.048027, 35485.023438], [79.054619, 39161.238281], [81.070541, 218711.8125], [83.085808, 59157.503906], [85.065109, 33865.203125], [91.054863, 62881.207031], [92.550308, 208202.84375], [93.070374, 170789.359375], [95.086014, 372913.0625], [97.101418, 36015.03125], [103.473778, 32128.871094], [105.070488, 161340.671875], [105.171333, 34991.96875], [107.085892, 318835.0], [109.101501, 186237.359375], [113.611198, 35076.882812], [114.056717, 30167.34375], [117.486412, 32069.033203], [119.049263, 188297.90625], [119.085632, 237213.203125], [121.101181, 456498.3125], [123.044228, 343580.0], [123.116913, 114092.054688], [125.095673, 79914.789062], [131.085373, 96179.65625], [133.091537, 55266.039062], [133.100983, 448959.46875], [135.080032, 53980.101562], [135.116714, 561811.375], [136.075562, 2612985.5], [137.096115, 89635.78125], [143.085022, 63410.886719], [145.101135, 250807.296875], [147.044098, 321740.25], [147.116608, 670097.0625], [148.838379, 31206.998047], [149.096207, 69320.351562], [149.132431, 855289.0625], [151.11174, 80227.164062], [153.342239, 50571.761719], [156.065079, 107393.835938], [157.1008, 79319.59375], [158.081009, 810775.0625], [158.092026, 24432.703125], [159.116653, 436506.9375], [161.09613, 53983.277344], [161.132294, 877479.0], [163.111359, 543196.8125], [163.147797, 388459.75], [165.054459, 5053760.0], [165.126572, 55747.070312], [166.122253, 39202.640625], [168.93045, 34607.832031], [169.101517, 48229.796875], [171.116638, 126888.554688], [172.096893, 58222.078125], [173.132385, 232184.546875], [175.112015, 272475.65625], [175.136276, 28222.685547], [175.147858, 1182537.625], [177.127213, 1193708.375], [177.143127, 43172.273438], [177.162048, 53025.375], [182.080994, 8504865.0], [183.116577, 73102.734375], [185.132385, 248874.5], [187.148193, 246392.046875], [189.126999, 301271.15625], [189.163483, 321629.90625], [191.142395, 276726.59375], [197.13237, 60370.269531], [198.112228, 64327.132812], [199.148178, 183745.046875], [201.163437, 869763.8125], [203.142792, 137969.09375], [203.179718, 98714.421875], [205.159622, 46482.773438], [211.147552, 270973.28125], [212.127243, 94592.71875], [213.163101, 231004.40625], [215.143295, 76728.757812], [215.179062, 543162.0], [217.158371, 146545.578125], [217.194382, 86386.671875], [224.127518, 80487.320312], [225.164154, 198896.078125], [226.144028, 89654.992188], [227.179764, 155395.40625], [229.158752, 227326.75], [229.194901, 154409.8125], [231.174545, 173575.828125], [238.143585, 318339.125], [239.179794, 203080.828125], [240.159332, 76990.859375], [241.193787, 106579.21875], [243.174179, 109420.976562], [243.210037, 168556.765625], [245.189911, 64545.890625], [250.143936, 110003.898438], [251.179443, 59127.347656], [251.794495, 37120.109375], [252.159607, 387217.4375], [253.194931, 52769.585938], [255.210999, 43134.164062], [257.189453, 216979.90625], [264.159454, 161243.84375], [265.194672, 54546.15625], [266.174805, 112337.546875], [278.175598, 76253.414062], [292.190887, 66648.492188], [295.242249, 57263.6875], [297.257141, 114015.8125], [304.191681, 40991.972656], [306.204956, 63224.464844], [311.273743, 47088.988281], [318.206055, 45597.675781], [321.257233, 650879.1875], [321.294739, 41913.789062], [323.802185, 35674.019531], [332.221985, 116270.820312], [339.267609, 936892.5], [396.289246, 35568.082031], [414.299866, 642877.625], [449.711548, 43628.296875], [549.366455, 97127.335938], [567.3797, 87342.03125], [595.37323, 2780420.0], [595.471436, 61107.925781], [613.383789, 12036651.0], [613.588074, 84494.125], [614.384583, 54665.347656]], "ms2_explained_intensity": 0.7564}, {"metadata": {"COMPOUND_NAME": "Valine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.387000", "EXACTMASS": "548.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H52N2O6/c1-17(2)28(29(38)39)33-20-10-12-30(4)19(14-20)15-24(34)27-22-8-7-21(31(22,5)13-11-23(27)30)18(3)6-9-25(35)32-16-26(36)37/h17-24,27-28,33-34H,6-16H2,1-5H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24-,27+,28?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358087", "EXTRACTSCAN": "999", "SCANS": "659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "659", "FORMULA": "C31H52N2O6", "INCHIAUX": "UFSWSUDHMDHJFS-JMGCGQSRSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000t-1941160000-edb9e15e96f8dbcca2e7"}, "peaks": [[55.055161, 180207.90625], [55.13274, 82483.445312], [56.050209, 106706.75], [59.032768, 118274.085938], [59.035969, 1018065.0625], [59.041962, 356687.96875], [59.97612, 84037.445312], [61.03722, 811674.6875], [61.04311, 1294712.125], [62.86718, 102253.21875], [69.070778, 97779.46875], [72.081497, 2254758.25], [76.039963, 2879793.25], [79.054771, 144361.3125], [81.070557, 895732.5], [83.086166, 242689.84375], [85.065262, 363057.625], [88.903938, 95859.359375], [90.037827, 1249055.625], [91.273376, 98344.273438], [92.553101, 612739.6875], [93.070442, 648593.4375], [95.08596, 1388101.75], [96.23629, 98531.460938], [97.101791, 101608.046875], [105.070457, 673257.0], [107.085876, 1278360.875], [109.063667, 99830.546875], [109.101578, 751182.375], [116.070877, 777478.5625], [117.074303, 207732.859375], [118.032249, 1781638.25], [118.077667, 173857.921875], [118.086403, 7604872.0], [119.085693, 1141880.625], [121.101257, 1701025.5], [123.116943, 281295.09375], [125.095886, 336788.28125], [129.070282, 114180.328125], [130.103775, 100169.875], [131.08551, 439424.6875], [133.100983, 1793459.375], [135.116837, 2222630.0], [137.095779, 341931.6875], [138.091324, 102412.414062], [143.085571, 232272.5], [145.100906, 885915.75], [147.105576, 192547.328125], [147.116684, 3153282.0], [149.096085, 179528.40625], [149.132431, 3768340.5], [149.144547, 158695.984375], [151.111343, 587166.625], [153.126709, 156307.484375], [156.06485, 650908.5625], [157.100891, 483882.5625], [158.08107, 4816256.0], [158.09433, 167684.25], [159.11676, 1736054.5], [161.132385, 3745064.25], [163.111633, 2138981.5], [163.147827, 2345707.0], [165.126648, 198379.453125], [169.101196, 177462.125], [171.116516, 357449.90625], [172.09671, 540876.0], [173.132034, 739076.0], [175.111633, 1041657.125], [175.147888, 5791445.0], [175.163315, 260605.296875], [177.127151, 4710190.5], [177.163223, 313711.375], [183.117188, 268189.21875], [184.096863, 236850.421875], [185.132492, 1344146.75], [186.112213, 187092.46875], [187.148117, 992062.9375], [189.126984, 1598147.625], [189.163223, 1737260.25], [191.142776, 1351561.75], [197.132263, 371109.59375], [198.112595, 281448.15625], [199.147842, 879502.4375], [200.127991, 152696.875], [201.163559, 5165686.5], [201.178345, 99984.085938], [203.142792, 772770.75], [203.179276, 646701.1875], [205.158356, 323414.28125], [209.132751, 144676.171875], [210.112335, 288644.9375], [211.14769, 1115137.875], [212.127792, 480158.03125], [213.163849, 1044245.0625], [215.144821, 213664.265625], [215.179184, 3238246.75], [215.199783, 177511.4375], [217.158539, 660664.0625], [217.194901, 410560.53125], [224.12677, 312904.71875], [225.163773, 644200.75], [226.143539, 425213.375], [227.179443, 648678.0625], [228.159897, 117692.226562], [229.158569, 1044176.0625], [229.194199, 1033387.5], [231.174301, 573865.4375], [236.127472, 201951.015625], [238.143463, 1713997.625], [239.178864, 1154335.125], [240.159119, 396590.96875], [241.19426, 596669.625], [243.174911, 666713.0625], [243.210251, 875733.6875], [245.188873, 340649.0625], [250.143265, 607633.25], [251.179657, 237912.5625], [252.158981, 1875669.375], [253.194992, 179787.984375], [257.189545, 1427197.0], [264.158539, 983682.0], [265.195099, 257704.640625], [266.174927, 813825.3125], [271.205719, 177422.15625], [278.174957, 457712.71875], [279.210175, 141340.046875], [280.18927, 151281.0625], [281.223907, 132669.578125], [283.204865, 158573.109375], [292.191345, 573196.875], [295.242279, 239093.734375], [297.255981, 580206.0], [304.189453, 452292.375], [306.205841, 379563.78125], [311.238037, 204120.84375], [311.27356, 307490.0625], [318.205475, 380917.0625], [320.221832, 192669.984375], [321.257263, 4400250.5], [321.295807, 181426.546875], [332.220184, 804177.625], [339.267731, 6584586.0], [372.250549, 111004.140625], [396.287109, 251831.4375], [414.299835, 9555951.0], [485.372894, 375347.96875], [503.321716, 546777.25], [503.390015, 235059.78125], [531.32251, 17276880.0], [531.38269, 3753581.0], [532.326477, 198535.375], [549.324646, 7740795.5], [549.387451, 20712390.0]], "ms2_explained_intensity": 0.7045}, {"metadata": {"COMPOUND_NAME": "Valine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.390000", "EXACTMASS": "548.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H52N2O6/c1-17(2)28(29(38)39)33-20-10-12-30(4)19(14-20)15-24(34)27-22-8-7-21(31(22,5)13-11-23(27)30)18(3)6-9-25(35)32-16-26(36)37/h17-24,27-28,33-34H,6-16H2,1-5H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24-,27+,28?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358088", "EXTRACTSCAN": "1000", "SCANS": "660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "660", "FORMULA": "C31H52N2O6", "INCHIAUX": "UFSWSUDHMDHJFS-JMGCGQSRSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-2941140000-36911af9ac7a6f094bcc"}, "peaks": [[55.055241, 20622.003906], [55.821289, 13654.498047], [56.050301, 21029.544922], [56.441132, 12234.017578], [59.03577, 22704.976562], [61.03717, 120484.21875], [61.039791, 35517.753906], [61.043179, 265059.84375], [65.823509, 15654.654297], [67.055222, 24131.509766], [70.065918, 44776.21875], [72.077423, 20268.154297], [72.08152, 540653.4375], [75.207367, 15022.307617], [75.365868, 15143.475586], [76.040031, 364222.9375], [78.180107, 14768.77832], [79.054993, 24348.5625], [81.070541, 124062.992188], [83.086014, 64991.402344], [85.065277, 42780.0], [90.037712, 245906.671875], [91.054626, 22449.328125], [92.550774, 127032.84375], [92.966202, 17327.34375], [93.070518, 95310.273438], [93.146057, 16503.642578], [95.08609, 162457.671875], [105.070084, 89043.0625], [107.085823, 190319.0625], [109.101669, 133822.3125], [112.075844, 27347.125], [112.08699, 36616.6875], [114.102661, 41669.273438], [116.070969, 108784.9375], [118.032417, 311952.6875], [118.086433, 1418380.25], [118.099068, 22705.513672], [119.085533, 158695.109375], [121.093277, 29708.574219], [121.101387, 293203.96875], [123.080299, 33544.902344], [123.116867, 62508.261719], [125.096153, 69050.828125], [130.085709, 25315.166016], [130.097183, 21914.021484], [131.085373, 67707.835938], [133.101242, 268873.90625], [135.080658, 16659.451172], [135.116684, 428636.0], [137.095718, 47298.429688], [137.344315, 18316.152344], [138.091568, 21051.337891], [143.085358, 36376.765625], [145.101257, 154401.0625], [147.116684, 475608.09375], [149.095963, 51511.300781], [149.132385, 464914.84375], [151.111374, 59924.238281], [155.085678, 25893.351562], [156.065384, 118757.03125], [157.101028, 82117.78125], [158.081039, 683175.9375], [158.092422, 76428.265625], [159.116653, 275032.84375], [161.095978, 35437.085938], [161.132309, 678543.5], [163.111694, 354685.0625], [163.147797, 311878.34375], [165.127106, 28171.736328], [169.101349, 35199.96875], [171.116669, 64397.476562], [172.09668, 80622.070312], [173.13237, 134207.34375], [175.111023, 215320.890625], [175.14801, 480377.6875], [177.127365, 401814.5], [177.163025, 56379.167969], [183.11705, 46871.515625], [184.096832, 59301.324219], [185.132401, 166425.859375], [186.110229, 18540.933594], [187.148132, 150509.15625], [189.127029, 262451.3125], [189.143097, 20415.787109], [189.146515, 21898.835938], [189.163269, 221189.859375], [191.142899, 137747.15625], [193.155869, 19176.994141], [195.669495, 17287.228516], [197.132706, 60135.261719], [198.112289, 64050.949219], [199.148071, 147245.875], [200.127914, 29089.853516], [201.163712, 585659.625], [201.182037, 36847.871094], [203.143433, 135690.390625], [203.17952, 93327.085938], [205.158844, 48056.785156], [211.148026, 263414.46875], [212.12854, 82484.210938], [213.163727, 175768.140625], [215.143021, 63276.425781], [215.179062, 405584.09375], [217.158554, 115987.273438], [217.194809, 51072.058594], [219.174057, 23570.679688], [224.127396, 66052.835938], [225.163651, 154593.671875], [226.142654, 33225.441406], [227.179108, 130217.25], [229.158676, 255316.4375], [229.19429, 157909.5625], [231.173813, 100992.3125], [238.143341, 250106.21875], [239.178802, 203370.953125], [241.194839, 71549.460938], [243.174103, 138422.125], [243.21022, 159456.734375], [245.189651, 30491.722656], [250.143707, 138985.984375], [252.159409, 227190.90625], [253.19368, 37362.914062], [255.209045, 31202.013672], [257.189697, 233019.953125], [264.159119, 131667.0625], [265.19455, 53555.773438], [266.174744, 67027.351562], [269.188629, 23576.847656], [278.173553, 90299.851562], [279.209656, 33695.460938], [280.190338, 34447.265625], [283.205872, 30924.984375], [292.190216, 89135.851562], [293.227264, 29418.015625], [295.242096, 56245.144531], [297.225372, 28114.570312], [297.256409, 114652.484375], [304.190979, 118740.203125], [306.206543, 56438.132812], [311.237671, 25534.056641], [311.2724, 43312.875], [318.205902, 39075.085938], [321.257111, 660140.3125], [332.220947, 113807.867188], [339.22644, 43897.140625], [339.267761, 1037022.625], [357.27713, 52184.507812], [396.290161, 40717.976562], [412.282196, 21825.189453], [414.299896, 1272882.25], [414.344055, 15386.5], [432.309753, 41322.273438], [490.357971, 46341.914062], [503.384857, 36037.378906], [521.341736, 21046.921875], [531.313477, 277858.5625], [531.38269, 137583.34375], [549.388916, 4762706.5], [550.324524, 26737.320312], [550.40033, 40665.117188]], "ms2_explained_intensity": 0.7319}, {"metadata": {"COMPOUND_NAME": "Valine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "549.389000", "EXACTMASS": "548.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O", "INCHI": "InChI=1S/C31H52N2O6/c1-17(2)28(29(38)39)33-20-10-12-30(4)19(14-20)15-24(34)27-22-8-7-21(31(22,5)13-11-23(27)30)18(3)6-9-25(35)32-16-26(36)37/h17-24,27-28,33-34H,6-16H2,1-5H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24-,27+,28?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358089", "EXTRACTSCAN": "1001", "SCANS": "661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "661", "FORMULA": "C31H52N2O6", "INCHIAUX": "UFSWSUDHMDHJFS-JMGCGQSRSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Branch1][O][N][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][=Branch1][C][=O][O]", "SPLASH": "splash10-005a-1911060000-4538fe780bd7fd24d1ce"}, "peaks": [[54.94075, 7264.553711], [55.055031, 11061.357422], [56.537769, 7496.131836], [59.035702, 9640.443359], [59.041809, 125918.023438], [61.039539, 23644.089844], [61.042969, 162916.578125], [67.054893, 16298.067383], [67.185272, 9064.234375], [69.070503, 10664.722656], [71.534897, 10428.246094], [72.081497, 110010.34375], [76.039749, 29376.064453], [81.070503, 75638.875], [83.085899, 11892.09082], [85.064522, 9541.973633], [90.037331, 14408.166992], [90.055412, 10633.551758], [90.845497, 10414.787109], [91.054459, 15280.260742], [92.548279, 28295.945312], [92.554863, 37937.492188], [93.070107, 43819.957031], [95.080406, 10692.017578], [95.085922, 104929.242188], [99.044144, 23129.890625], [101.059921, 17780.707031], [102.690376, 8882.946289], [104.065613, 8469.568359], [104.071007, 114303.945312], [105.070038, 36766.027344], [107.085747, 88720.054688], [109.101433, 59331.09375], [116.070587, 17482.523438], [118.032448, 20954.017578], [118.086418, 481579.65625], [118.095062, 16200.189453], [119.085564, 62644.964844], [121.101334, 89183.546875], [123.117287, 23260.611328], [125.09584, 14440.501953], [129.102249, 1255934.25], [129.110214, 19598.207031], [131.085251, 13412.849609], [133.101166, 111436.992188], [135.11676, 205366.25], [145.10144, 45562.519531], [147.116592, 147791.1875], [149.132385, 191449.0], [153.090988, 17916.240234], [156.138184, 10203.143555], [157.097061, 253795.4375], [158.081177, 59867.730469], [159.116531, 67565.023438], [161.096146, 13946.818359], [161.13237, 238669.21875], [163.111115, 55717.558594], [163.14798, 138751.328125], [167.106308, 20441.521484], [171.116211, 19870.089844], [172.095337, 10572.180664], [173.131943, 25996.310547], [175.107574, 1987590.75], [175.147858, 214763.359375], [177.127121, 157267.890625], [177.163635, 20020.835938], [181.121826, 60844.492188], [184.097015, 19384.826172], [185.132309, 23339.078125], [186.112732, 26176.464844], [187.147964, 54198.144531], [189.127625, 33025.476562], [189.163391, 68504.039062], [191.143158, 40183.976562], [193.122421, 45382.660156], [195.137711, 161109.40625], [199.147888, 27492.695312], [201.163574, 135448.046875], [203.142853, 27486.416016], [203.179871, 32500.455078], [207.137817, 59472.046875], [209.133621, 10804.359375], [209.153549, 29756.779297], [211.147812, 20701.253906], [213.162659, 20967.841797], [215.179337, 125389.789062], [217.157639, 11519.947266], [217.194901, 22081.855469], [221.15358, 46751.355469], [225.163544, 16939.371094], [227.179245, 19832.369141], [229.157913, 24510.728516], [229.194656, 43866.269531], [235.168884, 25665.662109], [238.143204, 16836.517578], [239.178848, 20382.125], [241.194977, 16958.425781], [243.173233, 11775.74707], [243.211273, 31661.238281], [246.618866, 10902.09375], [247.169495, 54868.011719], [249.183517, 16659.427734], [252.158295, 19110.960938], [257.18988, 24342.197266], [257.226624, 31004.302734], [261.185059, 31400.648438], [263.170715, 8806.526367], [264.16037, 10705.493164], [265.196136, 11776.753906], [266.174805, 14769.674805], [273.613007, 11736.336914], [275.199646, 83590.304688], [279.210388, 14117.525391], [280.19046, 15451.269531], [289.216278, 14561.712891], [301.216553, 25903.472656], [314.143188, 10369.151367], [321.257812, 99379.625], [339.267426, 118696.867188], [357.27829, 260337.734375], [386.305328, 265359.71875], [404.316406, 34065.644531], [414.298431, 99296.171875], [430.368958, 13827.251953], [432.506531, 10948.152344], [438.375549, 15073.629883], [442.330872, 59302.042969], [452.420319, 9640.046875], [531.380188, 2161334.0], [531.464294, 13432.984375], [536.665588, 11301.958008], [549.390076, 2858815.0]], "ms2_explained_intensity": 0.7639}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.379000", "EXACTMASS": "518.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5/c1-18(6-11-25(33)31-17-26(34)35)22-9-10-23-21-8-7-19-16-20(32-28(2,3)27(36)37)12-14-29(19,4)24(21)13-15-30(22,23)5/h18-24,32H,6-17H2,1-5H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:2138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358090", "EXTRACTSCAN": "1002", "SCANS": "662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "662", "FORMULA": "C30H50N2O5", "INCHIAUX": "QNHRVHSPNWJSKT-RINRGLKOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-004i-3911300000-26e723e040c95dfd5d5d"}, "peaks": [[50.823799, 2723.089355], [53.143909, 3049.117676], [61.877689, 2236.666992], [63.0159, 2516.777832], [67.055054, 3641.904053], [74.097122, 42019.171875], [75.643692, 2688.134766], [76.039864, 11986.227539], [79.054771, 3755.394775], [81.070343, 11871.491211], [85.064941, 3273.101807], [91.054329, 3794.186279], [92.547958, 9667.139648], [92.554428, 15113.599609], [93.070053, 8963.611328], [95.085983, 15859.424805], [100.075928, 6965.111816], [105.069992, 13019.053711], [107.085701, 19132.832031], [109.101372, 8729.555664], [117.069603, 3562.854736], [119.085732, 17580.070312], [121.10157, 17916.429688], [123.080399, 6749.568359], [123.116524, 4556.929688], [131.085236, 11035.129883], [133.101074, 21443.470703], [134.216293, 2606.194336], [135.116776, 14210.288086], [137.095551, 4881.152832], [143.0849, 3559.166748], [145.031387, 3770.912598], [145.101212, 16753.378906], [147.11705, 18811.892578], [149.096436, 4162.495605], [149.132217, 6654.850098], [155.085144, 5171.961914], [156.138016, 8366.891602], [157.100876, 14327.03125], [158.081039, 8879.489258], [159.116852, 25322.519531], [161.132202, 16746.003906], [163.111069, 10016.686523], [163.148239, 4525.319824], [169.100876, 6913.460938], [171.116714, 10963.570312], [173.132095, 9390.320312], [175.111511, 5285.990723], [175.147781, 6033.837891], [177.127457, 13019.677734], [183.116791, 7140.095703], [185.132263, 11645.75], [187.147949, 10966.641602], [189.12764, 10135.308594], [189.16301, 5146.239258], [195.115234, 3181.691406], [197.132553, 4255.844238], [199.147247, 13514.200195], [201.163696, 5135.898438], [203.142624, 6043.602051], [211.147812, 7276.327637], [213.162613, 6142.192383], [215.143494, 3354.225342], [215.179916, 5989.118652], [217.158707, 8162.565918], [223.143921, 2796.209229], [225.163086, 4984.235352], [229.158295, 3566.108643], [236.36174, 2900.630127], [252.160019, 3586.300537], [267.20813, 3540.11499], [281.19043, 4243.364258], [288.977203, 3033.061279], [311.238556, 3027.613525], [325.251282, 3532.890869], [335.236084, 16824.353516], [337.251038, 7864.5], [353.245941, 25479.421875], [354.275879, 3385.446777], [355.263, 5022.675293], [357.277802, 10271.047852], [360.252747, 6778.681641], [371.257935, 9031.18457], [400.283875, 4854.479492], [401.315582, 17374.0], [410.268372, 8811.253906], [426.339386, 5250.66748], [428.277863, 21026.328125], [429.348785, 5037.416992], [444.346649, 5774.199707], [446.289398, 19938.917969], [461.271118, 5549.883301], [473.33783, 10721.691406], [478.298523, 69482.351562], [484.304169, 3169.641357], [501.368378, 7745.146484], [519.378296, 28844.917969]], "ms2_explained_intensity": 0.8666}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.379000", "EXACTMASS": "518.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5/c1-18(6-11-25(33)31-17-26(34)35)22-9-10-23-21-8-7-19-16-20(32-28(2,3)27(36)37)12-14-29(19,4)24(21)13-15-30(22,23)5/h18-24,32H,6-17H2,1-5H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358091", "EXTRACTSCAN": "1003", "SCANS": "663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "663", "FORMULA": "C30H50N2O5", "INCHIAUX": "QNHRVHSPNWJSKT-RINRGLKOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014i-4610090000-9547724d20535c184b0f"}, "peaks": [[54.960522, 2560.13623], [56.050201, 9456.058594], [57.708641, 52456.171875], [57.966431, 2669.951172], [58.065979, 221065.796875], [60.298988, 2747.259277], [62.743031, 2567.200439], [67.055, 5743.000977], [69.034058, 4350.372559], [69.070389, 4365.360352], [72.081482, 7407.782227], [74.056587, 3922.124023], [74.06073, 67302.734375], [76.040024, 40624.265625], [79.055054, 6106.648926], [80.183037, 2498.683594], [81.070381, 24288.09375], [82.455566, 2943.213379], [83.086327, 4207.174805], [84.081459, 3581.884521], [85.065323, 8747.416992], [86.060669, 8413.657227], [87.044533, 10891.058594], [89.107727, 12815.021484], [91.05468, 9804.645508], [92.553009, 17075.904297], [93.070343, 26092.599609], [95.085854, 31112.044922], [95.626999, 2966.114746], [97.065201, 6291.265625], [100.075974, 3544.240234], [100.252487, 2840.736084], [103.917419, 3143.865234], [104.070839, 21134.710938], [105.070442, 20915.128906], [107.085838, 39165.902344], [109.101418, 22356.669922], [110.096489, 3902.516602], [111.080521, 6860.937012], [112.076401, 3749.553223], [115.85257, 2851.80835], [117.070023, 3893.34082], [119.085678, 25784.291016], [121.064758, 5063.567871], [121.101257, 33745.398438], [123.080368, 6597.669434], [123.116882, 6787.423828], [125.096329, 4549.118652], [129.841965, 5827.040527], [130.065063, 6472.98291], [131.085556, 18493.90625], [133.101028, 36779.960938], [135.080963, 4866.410645], [135.116714, 37339.402344], [137.096237, 3879.373291], [138.090805, 4343.48584], [143.085526, 11209.732422], [145.101212, 32989.796875], [147.080933, 4046.814453], [147.11647, 32623.033203], [149.095718, 3615.251709], [149.132721, 28156.466797], [151.111542, 8231.237305], [152.107666, 3688.622314], [156.065262, 2868.884766], [156.137146, 3295.74707], [157.100891, 16629.953125], [158.081116, 26352.640625], [159.116501, 37422.886719], [161.132187, 28082.826172], [163.111649, 13639.293945], [163.148209, 13452.682617], [165.127502, 6354.546387], [169.101303, 6721.808594], [171.116791, 13832.384766], [173.132492, 16387.998047], [175.111862, 9741.135742], [175.147781, 18241.683594], [177.127167, 28492.714844], [177.163879, 6115.604004], [183.11676, 7498.642578], [185.132935, 15052.645508], [187.147873, 15445.797852], [189.127029, 5907.059082], [189.163239, 9378.704102], [191.143234, 9366.128906], [197.132446, 7855.217285], [199.148132, 13708.817383], [201.164062, 12052.254883], [203.179413, 5190.950195], [205.15802, 3312.530762], [209.132874, 7084.943359], [210.110306, 2963.197998], [211.14798, 9449.830078], [213.163422, 16329.573242], [215.179977, 9426.475586], [217.15831, 7090.759766], [221.134949, 3914.005127], [223.024612, 3628.45752], [223.149155, 3827.756104], [225.163361, 3531.993408], [227.179062, 9829.708984], [229.159439, 7657.465332], [229.194244, 3697.811768], [231.174728, 6770.580566], [233.878067, 3782.358398], [237.163269, 5393.96875], [239.178558, 7775.33252], [241.194946, 7660.238281], [243.174667, 3512.356201], [245.189316, 4485.625], [252.158783, 4606.409668], [253.195938, 3639.899902], [253.996765, 3822.226318], [257.188751, 3858.581787], [267.2117, 4486.841309], [283.206207, 5397.124512], [323.236877, 6559.456543], [323.27301, 11247.992188], [333.258636, 4648.503418], [341.283081, 8626.275391], [351.228973, 5350.934082], [351.268341, 8582.958008], [383.293274, 3662.90625], [399.153931, 3622.912598], [408.254608, 5337.124512], [414.304077, 4193.518066], [426.264832, 4746.353516], [428.315704, 11268.589844], [444.273682, 7237.84082], [445.26886, 12512.345703], [458.324738, 9725.454102], [483.360077, 5102.778809], [501.366852, 34779.152344], [502.400116, 8899.615234], [519.379028, 1025511.5], [520.4104, 20009.273438]], "ms2_explained_intensity": 0.4838}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "519.379000", "EXACTMASS": "518.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5/c1-18(6-11-25(33)31-17-26(34)35)22-9-10-23-21-8-7-19-16-20(32-28(2,3)27(36)37)12-14-29(19,4)24(21)13-15-30(22,23)5/h18-24,32H,6-17H2,1-5H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:2066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358092", "EXTRACTSCAN": "1004", "SCANS": "664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "664", "FORMULA": "C30H50N2O5", "INCHIAUX": "QNHRVHSPNWJSKT-RINRGLKOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0uka-2922210000-f4fc0c66481cc4af71a2"}, "peaks": [[53.732941, 2297.059326], [55.054932, 2544.108398], [55.70723, 3092.158203], [56.25573, 2490.642578], [57.708511, 4787.283691], [60.65667, 2656.973145], [67.05497, 6298.07666], [69.070427, 4771.32959], [70.065758, 5179.161133], [74.092911, 3443.147461], [74.097122, 60169.273438], [76.039978, 29754.716797], [79.054329, 3642.223877], [81.070587, 14452.875977], [85.065338, 5447.882812], [88.039932, 4356.174316], [88.791527, 2739.702881], [89.214767, 3116.575684], [91.054352, 6393.202148], [92.548767, 9970.49707], [92.555, 7050.765625], [93.070351, 15882.042969], [95.085983, 14875.698242], [99.044228, 12811.506836], [100.075943, 9821.772461], [105.070091, 19493.486328], [107.085831, 23220.0625], [109.065117, 4022.487549], [109.101463, 11859.087891], [111.080757, 11145.209961], [112.076408, 5555.615234], [112.838478, 2968.943359], [119.085808, 30698.869141], [121.064919, 3646.253662], [121.101273, 21608.484375], [123.080589, 6577.310547], [123.116989, 5310.738281], [125.096161, 6018.100098], [127.076157, 3467.707031], [129.069778, 4855.949219], [130.065216, 5306.000977], [131.085571, 16009.546875], [133.101089, 34798.8125], [135.079926, 5345.003418], [135.117004, 20497.203125], [137.09581, 10124.400391], [141.069214, 3891.605713], [143.085693, 14154.711914], [145.101105, 27408.021484], [146.06012, 4239.154785], [147.116684, 35195.632812], [149.096008, 5455.303711], [149.132477, 16416.699219], [151.111313, 9844.988281], [153.089844, 3638.544189], [155.085587, 6241.418945], [156.065323, 8165.692871], [156.093063, 3094.950684], [156.138107, 27574.205078], [157.100739, 18481.578125], [158.080902, 22036.408203], [159.116653, 31565.234375], [161.095871, 9140.987305], [161.131821, 15488.580078], [163.111893, 23056.664062], [165.127319, 3430.193848], [169.100998, 9806.633789], [171.116684, 14679.325195], [173.132523, 22168.548828], [175.112091, 16236.536133], [175.14801, 5824.881348], [177.126968, 22633.40625], [181.100861, 3380.754395], [183.11644, 6353.20459], [185.13205, 15544.796875], [187.148071, 11848.96582], [189.126877, 20600.216797], [189.163895, 3671.686035], [195.116974, 5452.75293], [197.132599, 15213.328125], [199.110886, 3928.563721], [199.147949, 13486.140625], [201.127716, 3094.32373], [201.163925, 6639.261719], [203.143005, 5448.570801], [207.137085, 5302.753906], [209.131989, 9192.384766], [211.148117, 20220.642578], [213.163391, 10657.375977], [215.143127, 9848.751953], [217.157913, 6379.757324], [221.132156, 3130.851318], [223.146835, 3493.806641], [225.127853, 4441.933594], [225.163528, 11067.09082], [227.142776, 6501.016113], [227.178726, 8241.041016], [229.158646, 5426.352051], [229.193954, 4021.845703], [233.15271, 18842.230469], [237.163849, 3457.67749], [238.14299, 5248.864746], [239.179474, 10940.442383], [243.175064, 4871.209961], [247.16925, 4730.632812], [250.216599, 6236.894043], [251.1772, 4033.393799], [253.158569, 4586.55127], [264.160187, 5842.212402], [267.175079, 3037.450684], [293.190704, 3098.958008], [293.226074, 3942.098877], [307.241516, 7119.887695], [317.225983, 16856.912109], [325.215271, 5262.344727], [335.236481, 47973.824219], [353.214142, 3215.283691], [353.246796, 86460.78125], [371.257019, 33600.179688], [400.283661, 10869.905273], [408.326599, 3600.271484], [410.268158, 13453.569336], [414.371826, 8748.0625], [426.335175, 9338.276367], [428.279602, 35970.410156], [431.32605, 7485.53418], [442.331573, 3982.70874], [444.31073, 7815.300293], [446.289215, 39204.996094], [449.352112, 3389.723389], [459.318176, 15611.763672], [478.296387, 8919.554688], [487.314697, 6933.199219], [501.368317, 53258.042969], [519.316833, 15877.242188], [519.386963, 60739.265625]], "ms2_explained_intensity": 0.8866}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.394000", "EXACTMASS": "544.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N2O5/c1-20(6-11-27(35)33-19-28(36)37)24-9-10-25-23-8-7-21-18-22(34-32(29(38)39)14-4-5-15-32)12-16-30(21,2)26(23)13-17-31(24,25)3/h20-26,34H,4-19H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358093", "EXTRACTSCAN": "1005", "SCANS": "665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "665", "FORMULA": "C32H52N2O5", "INCHIAUX": "RIHHZCANSIUZAM-VRHICHGHSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-000t-3911050000-3726beb988a744d7ea78"}, "peaks": [[60.599281, 10916.073242], [60.862309, 2585.815918], [61.207729, 2763.888672], [65.128906, 2272.648926], [76.039963, 15832.802734], [81.070312, 10340.104492], [83.085899, 4883.874512], [84.081322, 46336.863281], [87.816032, 2605.149414], [87.924858, 2389.060547], [92.548058, 5602.701172], [92.554573, 10526.626953], [93.070267, 11787.908203], [95.085831, 15916.635742], [102.054909, 3643.254395], [105.070259, 6211.78418], [107.085693, 23185.384766], [107.695862, 3444.63916], [109.101341, 10138.639648], [109.327927, 2537.49707], [112.076477, 3358.693848], [119.085739, 9940.762695], [121.101158, 16449.935547], [123.081169, 4260.330078], [123.116676, 3933.081787], [130.086182, 72071.453125], [131.085754, 5570.495117], [133.100983, 12794.609375], [135.116669, 20949.652344], [145.101318, 10702.023438], [147.116104, 17612.609375], [149.096085, 4997.187012], [149.13266, 14998.040039], [151.111603, 4441.966797], [158.081467, 6997.711426], [159.116608, 12846.990234], [161.132507, 11611.453125], [163.110992, 4971.811035], [163.147919, 12929.269531], [165.127518, 5033.634766], [171.116272, 3697.890137], [173.132751, 7330.682129], [175.148865, 5130.969238], [177.126999, 13658.859375], [185.132919, 5483.613281], [187.148117, 4845.245605], [189.164093, 8653.947266], [191.143158, 7884.472168], [199.148087, 7488.162598], [201.163834, 3933.43457], [203.179688, 5776.666504], [213.163864, 8532.545898], [215.180115, 7129.055176], [217.194916, 5228.787598], [227.178604, 6585.293945], [231.174484, 3951.028076], [241.194443, 4172.845215], [245.190399, 3727.290771], [252.161285, 3193.589111], [268.5896, 3218.986816], [301.14328, 3109.985596], [323.272614, 27046.816406], [341.283081, 22833.773438], [377.542938, 3543.932861], [416.314606, 20575.736328], [470.287201, 3851.929443], [471.359406, 4114.031738], [499.387238, 3889.107666], [545.394043, 213038.1875]], "ms2_explained_intensity": 0.6956}, {"metadata": {"COMPOUND_NAME": "Cysteamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "493.346000", "EXACTMASS": "492.339", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O3S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-34)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29,34H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358094", "EXTRACTSCAN": "1006", "SCANS": "666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "666", "FORMULA": "C28H48N2O3S", "INCHIAUX": "KPLFAFZCEPMOLT-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0006-3921800000-9828d6de592260eeb311"}, "peaks": [[50.56739, 697201.9375], [53.705879, 625323.375], [54.815979, 10361614.0], [55.055019, 1360428.5], [58.951969, 692862.5], [61.011372, 2120820.0], [62.761581, 797861.0], [67.054909, 2457696.0], [68.690048, 737210.6875], [72.472153, 725051.375], [76.03997, 12785996.0], [77.864151, 705006.5], [78.03791, 7159917.5], [79.054649, 1530090.0], [81.070427, 8451738.0], [83.086197, 2328154.0], [85.065338, 2333300.0], [91.054878, 1587751.5], [92.552513, 5047945.5], [93.070427, 6619209.0], [95.08593, 10438363.0], [97.101547, 1820928.625], [105.070511, 4681143.5], [107.085693, 11429059.0], [109.101517, 8417107.0], [111.0802, 1183236.875], [112.076118, 1274681.25], [119.085831, 5557239.5], [121.101257, 12656790.0], [123.080101, 1381130.5], [123.116867, 2513701.0], [131.085571, 2522642.75], [133.101105, 7434151.0], [135.07962, 1003739.5625], [135.11676, 15792940.0], [137.132141, 1907698.125], [139.409286, 1003141.875], [143.085037, 1082021.375], [145.101089, 6580645.5], [147.11676, 9537491.0], [149.095978, 1070981.375], [149.132339, 13538045.0], [151.110992, 3969759.0], [156.686035, 855009.5], [157.100983, 2270633.5], [157.182465, 845513.625], [158.081039, 7201596.0], [159.116745, 9220162.0], [161.13237, 7295016.5], [163.111084, 5294574.5], [163.14798, 7830334.0], [165.127518, 1411459.625], [171.117142, 2596027.25], [171.810745, 823256.25], [172.096573, 1237206.25], [173.132431, 5545115.0], [175.147675, 5382376.0], [177.12706, 12249779.0], [177.163422, 4238456.0], [179.142944, 1765831.875], [184.09729, 2387808.5], [185.132523, 2611036.5], [187.14801, 7215872.0], [189.163376, 6138711.5], [191.142914, 5474861.0], [199.147873, 3672954.5], [201.163376, 3434140.0], [203.17926, 4910979.0], [205.158844, 3818251.5], [213.163055, 7000214.5], [215.178543, 3982021.75], [217.158295, 1404171.875], [217.195068, 2763773.0], [219.17482, 1172854.25], [227.179535, 3016464.0], [229.195663, 1544487.0], [231.174271, 3140172.0], [240.158981, 1907989.0], [241.193832, 4924988.0], [243.209061, 1008190.5625], [245.190384, 2040799.75], [252.159149, 2172469.0], [254.175034, 1472616.125], [259.205688, 996662.875], [266.175262, 1627849.625], [267.211243, 1175715.625], [280.190369, 956881.5], [306.206879, 1290558.25], [323.272888, 14551276.0], [341.283661, 11786661.0], [416.315613, 8805141.0], [493.196106, 1283563.375], [493.345245, 196204688.0]], "ms2_explained_intensity": 0.6025}, {"metadata": {"COMPOUND_NAME": "Cysteamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "493.346000", "EXACTMASS": "492.339", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O3S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-34)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29,34H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358095", "EXTRACTSCAN": "1007", "SCANS": "667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "667", "FORMULA": "C28H48N2O3S", "INCHIAUX": "KPLFAFZCEPMOLT-KGHPQHCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0006-3921600000-c826651f1202b774b022"}, "peaks": [[54.813148, 1333233.25], [54.81599, 13990473.0], [55.054939, 1273060.875], [56.656212, 791894.5], [58.994091, 653242.25], [61.011429, 5196420.5], [67.055038, 5114485.0], [69.070618, 1580575.625], [76.035591, 1171721.125], [76.039993, 25709514.0], [78.033417, 1130730.25], [78.037811, 17517708.0], [79.05481, 5231476.0], [81.066032, 1304288.5], [81.07045, 17274238.0], [83.086166, 4670308.0], [85.065262, 2122626.0], [91.054626, 3248953.75], [92.547829, 2003943.0], [92.554131, 3615263.5], [93.070267, 12050359.0], [95.085953, 23184006.0], [97.065048, 861240.8125], [97.101212, 1831462.25], [105.070129, 7159955.0], [107.08577, 24111744.0], [109.101387, 15890945.0], [111.080597, 1795004.375], [112.075699, 1181344.625], [117.069649, 1229598.625], [119.085648, 11546127.0], [121.094528, 655406.5625], [121.101212, 23175002.0], [122.386726, 910222.5625], [123.080437, 3113714.0], [123.116798, 6731387.5], [126.091179, 1251444.625], [131.085434, 6592830.5], [133.100952, 14163314.0], [135.080872, 1320050.375], [135.116699, 29152504.0], [137.096161, 2234712.75], [137.131943, 2015839.625], [138.091263, 1464572.0], [143.086166, 1490563.125], [145.100906, 10140182.0], [147.116592, 16273569.0], [149.096039, 2477331.75], [149.132324, 23724070.0], [151.111481, 4895800.5], [152.1064, 1331607.625], [157.101105, 3894512.25], [158.081177, 10559141.0], [159.116669, 16356724.0], [161.132233, 15384239.0], [163.111343, 7440604.0], [163.147751, 13006425.0], [163.198593, 804902.875], [163.217743, 788315.125], [165.127197, 3692787.0], [171.116516, 3514124.25], [172.096985, 2564700.0], [173.132141, 9867252.0], [175.111847, 1460061.375], [175.147842, 8946157.0], [177.127045, 20999932.0], [177.162827, 6264134.0], [179.142426, 2351705.25], [184.096283, 1000157.25], [185.132492, 4772552.0], [187.148102, 10564879.0], [189.126953, 1014508.8125], [189.163376, 10632435.0], [191.142807, 7459373.0], [191.178925, 1179484.625], [198.112183, 1218202.625], [199.148026, 5958947.5], [201.164062, 6077310.5], [203.144623, 1560999.625], [203.179749, 7108901.0], [205.158768, 3464501.0], [205.713913, 943742.0], [210.111084, 1189931.25], [213.163467, 12942037.0], [215.180054, 6681763.5], [217.15892, 1933746.125], [217.194489, 4863548.5], [219.174301, 2474837.75], [225.162811, 1021240.9375], [226.143677, 3840325.25], [227.178635, 9616886.0], [229.194412, 3465725.5], [231.172791, 5197917.5], [231.209152, 1561371.5], [238.143143, 2136492.75], [240.159149, 3539966.25], [241.194778, 7557577.0], [243.210815, 2464815.0], [245.190369, 4413440.5], [252.158783, 5233222.5], [253.194427, 1479346.375], [254.174744, 1279802.875], [259.206757, 1913289.375], [266.174805, 2861103.25], [267.210388, 1475195.125], [268.191498, 2032173.5], [280.190491, 1835251.875], [281.226929, 1367843.5], [294.205994, 2517378.75], [294.831909, 960204.375], [297.260956, 1113195.875], [299.27356, 1715967.625], [306.207153, 1222023.875], [323.272675, 31899080.0], [334.237579, 2573014.5], [341.283112, 27506964.0], [370.311279, 1611232.25], [393.889771, 943707.875], [416.259186, 1148846.125], [416.315216, 25357964.0], [458.914673, 909629.625], [493.345093, 268931104.0], [493.491241, 1335682.375]], "ms2_explained_intensity": 0.675}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.336000", "EXACTMASS": "536.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O5S/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(16-37)27(35)36)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31,37H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358096", "EXTRACTSCAN": "1008", "SCANS": "668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "668", "FORMULA": "C29H48N2O5S", "INCHIAUX": "RBRCVGUNMKJKRR-IFQAWXPXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-000i-3922130000-eadb8dd1c3c44d6deb8e"}, "peaks": [[55.055069, 298279.0], [59.50882, 298220.09375], [59.70377, 1058036.75], [62.4314, 254398.890625], [66.766373, 279050.65625], [67.055023, 604362.9375], [70.396843, 263153.53125], [76.022301, 302136.90625], [76.039963, 3960344.75], [79.054733, 598582.75], [81.070473, 2500518.5], [92.549797, 1873380.0], [92.556053, 650506.9375], [93.070419, 1611021.5], [95.08593, 2893437.5], [105.070084, 1040422.6875], [107.085648, 2572711.75], [109.101273, 2266822.5], [119.085747, 1484593.125], [121.101196, 2628708.0], [122.026848, 2086428.375], [123.080078, 441542.375], [123.117104, 760833.75], [125.096283, 420528.0], [130.064789, 431094.78125], [131.085556, 910177.375], [133.100983, 2164629.25], [135.11676, 4118340.75], [145.100983, 1727038.5], [147.116547, 2294544.75], [149.096436, 362716.125], [149.132339, 3221094.5], [151.11171, 669779.6875], [157.101501, 663135.0625], [158.081116, 1330875.0], [159.116364, 2441221.25], [161.132431, 1824509.0], [163.111572, 1198848.875], [163.147705, 2090181.875], [165.127335, 534402.875], [171.116226, 395012.59375], [173.13208, 1195285.25], [175.148132, 1134825.25], [177.126968, 2637139.75], [177.163345, 826219.875], [185.132355, 705189.25], [187.148224, 1382148.375], [189.163361, 1388188.375], [191.142944, 786205.125], [199.148254, 738964.9375], [201.163467, 864708.9375], [203.179626, 986051.9375], [205.158493, 672474.6875], [213.16301, 1601844.0], [215.179703, 747671.625], [226.143494, 522989.0], [227.17897, 1363434.0], [229.19516, 764789.5625], [231.173767, 513073.28125], [231.211136, 443055.4375], [240.159698, 691829.375], [241.195267, 1217377.0], [243.210922, 351502.96875], [245.190659, 548340.0], [252.159164, 985184.0625], [259.205414, 387288.1875], [266.173676, 487175.625], [267.210724, 358468.28125], [280.191254, 399163.3125], [320.223022, 370233.25], [323.272125, 5815454.0], [341.283539, 5165766.0], [416.315186, 7014228.0], [537.334839, 20644564.0], [537.417358, 635826.4375]], "ms2_explained_intensity": 0.7796}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.336000", "EXACTMASS": "536.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O5S/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(16-37)27(35)36)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31,37H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358097", "EXTRACTSCAN": "1009", "SCANS": "669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "669", "FORMULA": "C29H48N2O5S", "INCHIAUX": "RBRCVGUNMKJKRR-IFQAWXPXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00ri-2922110000-cedead9624594cd4f0f8"}, "peaks": [[55.054901, 663104.125], [59.700981, 390296.0625], [59.70359, 782827.3125], [64.117592, 315522.59375], [65.301224, 306658.5], [67.055008, 1841264.875], [69.070511, 646537.0625], [76.022087, 1416779.125], [76.03997, 8195481.0], [76.142471, 329169.8125], [79.054619, 1317162.875], [81.07045, 4899663.5], [83.08606, 1296288.125], [85.065178, 862484.5], [86.990402, 747161.375], [91.054657, 1324958.25], [92.54895, 1243998.625], [92.555199, 834471.5625], [93.066048, 297668.375], [93.070541, 3950682.0], [95.080399, 473441.40625], [95.085983, 7241589.0], [97.101624, 375118.71875], [98.121361, 331582.96875], [101.380447, 344791.78125], [105.00074, 873371.8125], [105.07019, 2901083.0], [107.085739, 6964683.0], [109.101402, 4732413.0], [111.080559, 754850.25], [112.075684, 686548.4375], [114.445602, 372791.75], [117.070198, 415853.875], [119.085678, 3953427.25], [121.101379, 6188365.0], [122.027107, 10508252.0], [123.080482, 903961.0], [123.116737, 2254820.5], [124.971809, 404510.59375], [131.085587, 2012484.0], [133.101105, 5575226.5], [135.108673, 216981.46875], [135.116653, 9213143.0], [137.096146, 777624.5625], [138.091339, 569345.4375], [141.999924, 353732.15625], [143.085632, 752327.6875], [145.10083, 3608771.75], [147.116669, 5968364.0], [149.095642, 741502.375], [149.132385, 6235522.5], [151.111771, 1559623.375], [157.100906, 1603088.625], [158.080887, 3226604.0], [159.116577, 5457790.0], [161.132278, 4074663.5], [163.111633, 2182459.75], [163.147781, 4019538.75], [165.127319, 1120930.0], [165.140533, 356292.96875], [171.117081, 1122491.375], [172.097031, 1196792.875], [173.131897, 3131849.5], [175.112076, 426430.25], [175.14801, 2932162.0], [177.127304, 6269990.0], [177.163071, 1804526.25], [179.142761, 849777.5625], [185.132675, 1323404.625], [187.14798, 3984093.0], [189.127747, 464596.28125], [189.163696, 3355210.25], [191.142548, 2880466.25], [193.159424, 362199.6875], [199.147415, 2112429.5], [201.163666, 2281262.0], [203.179367, 2317552.25], [205.158813, 1451126.75], [212.128281, 874760.375], [213.163101, 4424551.5], [215.179718, 1852788.125], [217.158829, 970771.5], [217.194336, 1559147.0], [219.174759, 528536.6875], [224.127014, 431500.21875], [226.143936, 1146413.25], [227.179306, 3284400.25], [229.195801, 1142932.125], [231.174606, 1447438.125], [231.210434, 1107992.625], [233.190582, 458188.84375], [238.143311, 721117.0], [240.158905, 1172387.75], [241.195862, 2063173.25], [243.209488, 684132.375], [245.189651, 1459082.25], [252.158905, 2009951.875], [253.196121, 635324.625], [254.17424, 804445.8125], [259.205139, 540477.375], [266.175201, 1048936.625], [267.209991, 989798.0625], [268.192139, 560421.1875], [274.172394, 356833.125], [280.189056, 1209956.0], [281.22644, 619436.5], [292.190002, 519794.34375], [294.207367, 630350.9375], [299.274658, 639392.875], [300.562256, 372127.5], [306.205994, 983928.75], [320.223083, 1058348.75], [323.272644, 15392896.0], [334.235657, 580955.125], [341.28302, 13392171.0], [372.640198, 417661.59375], [374.297089, 417157.125], [398.307739, 660391.8125], [416.258881, 692405.75], [416.315369, 17914218.0], [537.334961, 21616742.0], [537.419006, 747303.875]], "ms2_explained_intensity": 0.8875}, {"metadata": {"COMPOUND_NAME": "Cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "559.318000", "EXACTMASS": "536.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H48N2O5S/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(16-37)27(35)36)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31,37H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358098", "EXTRACTSCAN": "1010", "SCANS": "670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "670", "FORMULA": "C29H48N2O5S", "INCHIAUX": "RBRCVGUNMKJKRR-IFQAWXPXSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0a4i-1100290000-6232b68e4a52880d4e16"}, "peaks": [[59.865391, 2518.463379], [62.146191, 16578.378906], [62.288898, 2681.381104], [63.239849, 2745.844727], [68.864616, 3056.136719], [70.065643, 4841.40332], [77.481873, 2615.671387], [90.140984, 2493.294922], [92.549606, 16202.591797], [92.555832, 5956.07666], [98.021683, 3605.99585], [107.085609, 3618.579346], [112.075684, 5783.28125], [123.056267, 2863.815674], [130.065247, 14835.019531], [133.101501, 4036.33252], [147.116547, 4964.892578], [158.095734, 5274.967773], [174.054749, 3681.745117], [202.086853, 8120.460938], [261.810181, 2807.697266], [264.772278, 3236.501465], [390.392914, 3177.281982], [438.298065, 44851.9375], [455.324646, 44768.0625], [481.338318, 6238.664551], [484.281555, 3953.078125], [559.316162, 302022.6875]], "ms2_explained_intensity": 0.306}, {"metadata": {"COMPOUND_NAME": "cystine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "656.339000", "EXACTMASS": "655.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53N3O7S2/c1-18(4-9-27(36)34-15-28(37)38)22-7-8-23-21-6-5-19-14-20(10-12-31(19,2)24(21)11-13-32(22,23)3)35-26(30(41)42)17-44-43-16-25(33)29(39)40/h18-26,35H,4-17,33H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19-,20?,21+,22-,23+,24+,25?,26+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358099", "EXTRACTSCAN": "1011", "SCANS": "671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "671", "FORMULA": "C32H53N3O7S2", "INCHIAUX": "ZRXNFSPTIPVYQO-RUAAFYFSSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=C][C][S][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-006x-2921010000-a9b60b2f8fd58232a1e7"}, "peaks": [[50.75161, 2497.295166], [53.17215, 2232.736572], [54.003891, 2527.066895], [74.024338, 6164.661621], [75.815941, 3087.382812], [76.039879, 7985.820801], [81.070236, 10019.782227], [83.085999, 2844.777832], [92.549637, 14627.271484], [93.070221, 7685.808594], [93.685493, 3171.665527], [95.085823, 12095.337891], [95.504669, 3682.813477], [98.704063, 3304.995361], [105.069946, 5409.308594], [107.085571, 11524.976562], [109.101433, 9747.563477], [119.085823, 6413.144043], [120.011559, 15920.21875], [121.101128, 10888.022461], [122.026909, 19177.787109], [123.11692, 3971.833496], [133.101288, 8280.092773], [135.116638, 12770.243164], [145.100891, 7820.714355], [147.116577, 10141.930664], [149.132355, 13976.300781], [151.501984, 3384.008545], [151.983185, 31730.035156], [153.999298, 6581.053711], [157.101364, 3677.649414], [158.08075, 4379.874023], [159.116928, 9245.576172], [161.132004, 8943.525391], [163.14801, 7141.641113], [165.127228, 3365.210205], [173.131622, 7344.17041], [175.14772, 8069.88916], [177.126984, 12597.384766], [187.147995, 6118.631348], [189.163498, 5335.453125], [191.142181, 5238.528809], [195.024857, 7400.15625], [204.535599, 3791.552246], [213.163101, 5830.319336], [241.030594, 56284.355469], [241.193161, 4086.936035], [323.272644, 15320.635742], [341.283386, 12067.594727], [374.798859, 3945.755371], [416.314697, 13426.816406], [535.319824, 30989.023438], [551.361572, 4355.34082], [656.335632, 28066.347656]], "ms2_explained_intensity": 0.8589}, {"metadata": {"COMPOUND_NAME": "diaminopropane_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.400000", "EXACTMASS": "489.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51N3O3/c1-19(5-10-26(33)32-18-27(34)35)23-8-9-24-22-7-6-20-17-21(31-16-4-15-30)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,31H,4-18,30H2,1-3H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358100", "EXTRACTSCAN": "1012", "SCANS": "672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "672", "FORMULA": "C29H51N3O3", "INCHIAUX": "QZWFCNAJKQGKQC-PQTIYLFISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][N][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0006-2300900000-df5ecaec49a02841a10e"}, "peaks": [[52.59684, 40767.5], [53.386589, 21742.984375], [54.485939, 33877.117188], [54.488701, 461036.625], [55.055092, 31417.792969], [56.904049, 21864.572266], [58.065971, 492773.53125], [61.009129, 23279.244141], [62.89698, 19841.464844], [67.054703, 51092.578125], [69.070473, 23537.841797], [69.420563, 21240.96875], [69.890556, 25187.677734], [75.092346, 396826.34375], [76.040024, 216474.046875], [79.054787, 48831.421875], [81.070633, 202725.53125], [83.086014, 65910.601562], [85.925682, 22549.509766], [92.553497, 197613.75], [93.070358, 163116.3125], [95.085983, 293435.53125], [101.560699, 24462.996094], [105.070099, 85644.421875], [107.085747, 224367.15625], [109.064056, 25980.777344], [109.101387, 213680.078125], [111.11763, 25783.849609], [112.076073, 32266.625], [119.085617, 134653.203125], [121.101288, 255999.296875], [123.080307, 40786.0625], [123.11692, 73268.609375], [131.085632, 68770.257812], [133.101181, 245176.859375], [135.11676, 318356.4375], [143.086044, 25983.294922], [145.101334, 103024.570312], [147.116409, 169618.3125], [149.096527, 32394.673828], [149.132095, 213795.875], [151.111618, 55605.28125], [157.101395, 39161.765625], [158.081146, 82174.914062], [159.116501, 200648.453125], [161.132233, 106001.171875], [163.111862, 78770.414062], [163.147903, 132656.828125], [171.115845, 47450.003906], [173.132614, 92640.0], [175.148544, 43930.90625], [177.127197, 284842.1875], [177.163376, 50343.4375], [177.63176, 25907.824219], [180.964249, 30660.925781], [185.132172, 67624.820312], [187.148132, 95425.132812], [189.163773, 89980.445312], [190.10585, 23803.619141], [191.142929, 44902.265625], [201.1633, 60842.964844], [203.179047, 53946.601562], [211.005005, 29565.392578], [211.787231, 30013.757812], [213.163895, 82532.492188], [215.178726, 39457.691406], [216.844254, 26696.986328], [217.157166, 29367.523438], [217.194839, 36252.289062], [227.180145, 51439.144531], [231.175385, 29397.730469], [241.194809, 45090.136719], [267.215027, 35729.617188], [267.756653, 25005.744141], [290.295654, 29120.845703], [309.531525, 27054.230469], [323.271484, 130063.523438], [341.284698, 75874.367188], [392.451569, 29605.720703], [398.339966, 31331.865234], [415.369385, 58562.292969], [449.326538, 50478.832031], [473.373322, 676347.375], [490.399628, 8418368.0]], "ms2_explained_intensity": 0.3747}, {"metadata": {"COMPOUND_NAME": "diaminopropane_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.402000", "EXACTMASS": "489.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51N3O3/c1-19(5-10-26(33)32-18-27(34)35)23-8-9-24-22-7-6-20-17-21(31-16-4-15-30)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,31H,4-18,30H2,1-3H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358101", "EXTRACTSCAN": "1013", "SCANS": "673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "673", "FORMULA": "C29H51N3O3", "INCHIAUX": "QZWFCNAJKQGKQC-PQTIYLFISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][N][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0006-2911500000-408792854112973b5091"}, "peaks": [[54.47744, 9533.804688], [54.489361, 40448.0], [55.054958, 9266.567383], [57.07074, 3152.720947], [58.06583, 8984.461914], [60.173931, 2757.980713], [61.94162, 2997.897217], [62.983181, 3645.800293], [64.849716, 3103.035889], [65.727814, 3100.109619], [66.919434, 3882.07959], [67.05513, 17177.388672], [69.070358, 4516.617676], [70.06559, 4321.333984], [72.044868, 11140.426758], [72.081444, 20638.240234], [75.026749, 16247.435547], [75.055809, 14935.944336], [75.08812, 5982.966797], [75.092361, 123254.585938], [76.039993, 74381.367188], [77.072197, 3663.914307], [79.054626, 13823.514648], [80.526672, 3162.22876], [81.070534, 53883.308594], [82.073593, 6656.052246], [83.050011, 3889.536133], [83.086197, 18785.855469], [84.14711, 3536.684082], [85.065269, 10763.936523], [89.107628, 7104.13916], [91.054817, 13590.535156], [92.551361, 25568.208984], [93.06501, 4704.782227], [93.070389, 43811.277344], [94.065567, 41181.460938], [94.073601, 8860.838867], [95.068817, 10464.570312], [95.085938, 56292.324219], [96.089363, 12101.397461], [96.251663, 3348.555908], [97.065071, 5005.591797], [97.101334, 4949.043457], [98.060791, 3706.168213], [98.435432, 3682.737305], [104.070641, 5131.762695], [105.070137, 33842.679688], [106.073441, 5133.727051], [107.085808, 65349.867188], [108.089188, 12730.527344], [109.064819, 3687.968018], [109.101379, 45860.304688], [110.060181, 14273.235352], [110.067863, 3791.196777], [110.104736, 7059.23291], [111.04422, 31772.148438], [111.063332, 5273.414551], [112.047539, 7128.470703], [112.076157, 10036.703125], [114.083412, 6549.822266], [114.091553, 176192.203125], [114.098244, 3381.030273], [114.099808, 6394.790039], [115.094803, 39991.867188], [117.070183, 6791.212891], [119.085564, 43439.402344], [120.089287, 8899.216797], [121.065102, 3403.498535], [121.101227, 63155.269531], [122.060097, 39538.992188], [122.104523, 11924.388672], [122.598244, 3590.018799], [123.063667, 11983.038086], [123.080147, 12596.9375], [123.116852, 14205.172852], [124.075546, 19984.914062], [125.078651, 5495.593262], [125.096199, 7300.086914], [126.099648, 5213.536133], [130.064804, 9770.335938], [130.767303, 3504.871582], [131.085373, 20868.708984], [131.108414, 6068.543945], [131.117813, 83708.390625], [132.089417, 5292.272461], [132.121414, 23701.285156], [133.060837, 5062.952148], [133.101105, 49441.371094], [134.104248, 15642.90332], [135.079865, 6960.911133], [135.116714, 69284.609375], [136.075394, 14853.324219], [136.084488, 5129.908203], [136.120178, 17014.964844], [137.079147, 7631.657715], [137.096207, 10704.545898], [138.091431, 7449.836914], [140.070129, 19992.857422], [141.07402, 5488.677246], [143.085571, 19106.080078], [144.089188, 8029.362793], [145.101181, 29878.25], [146.104355, 12018.359375], [147.116592, 42520.070312], [148.120026, 11922.006836], [149.095673, 11313.234375], [149.132355, 51746.414062], [150.054977, 10273.932617], [150.099854, 5775.301758], [150.135193, 11577.102539], [151.111572, 10536.844727], [156.06575, 29581.878906], [156.089813, 4560.216797], [157.068497, 10824.504883], [157.101593, 21538.160156], [158.060989, 3765.006104], [158.080795, 29768.533203], [158.104462, 9181.607422], [159.08284, 5490.041992], [159.116547, 46827.730469], [160.119965, 15317.773438], [161.095932, 12453.703125], [161.132111, 30202.880859], [162.1362, 6235.712891], [163.111374, 26911.814453], [163.148102, 22839.707031], [164.115799, 6930.574219], [164.151627, 7848.030273], [165.109131, 3704.946045], [168.044418, 5290.594238], [168.065353, 320547.34375], [168.11937, 3757.88623], [169.06871, 135656.84375], [169.100433, 5237.312012], [171.116501, 16328.779297], [172.120285, 7219.09375], [173.132446, 23367.744141], [174.135529, 6868.646973], [175.111496, 16220.398438], [175.148682, 17952.613281], [176.115265, 15249.029297], [177.12706, 50271.664062], [177.163986, 7738.833008], [178.131012, 16750.169922], [178.244278, 3704.506836], [181.100372, 4574.223633], [182.080246, 7736.152832], [183.11673, 9433.045898], [184.119995, 4251.03418], [185.132111, 17170.494141], [186.135986, 4779.989258], [187.111404, 4812.000977], [187.147308, 20973.037109], [189.12677, 7263.347168], [189.163544, 15520.336914], [190.131073, 6294.787598], [191.143005, 12346.025391], [197.132187, 8161.797363], [198.136429, 6197.058594], [199.1474, 12104.983398], [200.151413, 8293.650391], [201.128799, 4427.33252], [201.163879, 14950.102539], [202.086014, 4211.692871], [203.143188, 6185.361328], [203.179291, 8235.960938], [204.103134, 4489.752441], [204.702881, 3681.831299], [209.13266, 10139.900391], [210.136871, 4962.763184], [211.147629, 10133.580078], [212.151443, 7868.494629], [213.163986, 16771.677734], [214.168137, 5307.119141], [215.142212, 4812.419434], [215.178833, 12522.803711], [216.145416, 5654.537109], [217.159592, 4717.821289], [217.19519, 6010.587891], [219.175476, 4840.158691], [224.128525, 7289.999512], [224.150299, 5553.494629], [225.130798, 4477.952148], [225.16304, 3960.410645], [227.143005, 5129.405762], [227.178757, 10430.899414], [229.160172, 5643.097656], [229.195374, 5963.418457], [230.16008, 4548.236328], [231.174362, 7128.597168], [237.162033, 4475.108398], [238.142685, 9184.061523], [239.145569, 4737.507324], [241.194382, 8085.431641], [252.159332, 4584.31543], [253.161407, 6064.588379], [264.15918, 5121.337402], [265.162628, 5345.594727], [277.160339, 4625.577637], [280.213715, 9058.539062], [294.229706, 4830.607422], [298.22403, 4968.475586], [304.213531, 9798.419922], [312.241577, 8049.162109], [321.221436, 10753.264648], [322.224243, 53841.101562], [323.271881, 34347.277344], [339.230103, 9589.783203], [340.234985, 55963.238281], [341.284912, 25875.8125], [351.254272, 4859.138672], [358.244354, 17757.509766], [368.258209, 6962.207031], [369.26123, 39888.308594], [379.245758, 4104.064941], [387.270935, 9944.224609], [397.256073, 38452.457031], [414.261017, 5074.297852], [415.264252, 61197.230469], [416.310974, 30668.236328], [431.325867, 7041.974121], [443.295441, 4272.618652], [444.293518, 108534.546875], [448.352875, 16073.185547], [449.355347, 21920.744141], [472.184204, 4608.412598], [472.287537, 44879.476562], [490.300598, 192287.40625], [490.40448, 1102558.25], [504.416046, 5650.402344]], "ms2_explained_intensity": 0.5798}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "618.458000", "EXACTMASS": "617.452", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C34H59N5O5/c1-21(8-13-29(40)38-20-30(41)42)25-11-12-26-24-10-9-22-19-23(14-16-33(22,2)27(24)15-17-34(25,26)3)39(5)32(36-4)37-18-6-7-28(35)31(43)44/h21-28H,6-20,35H2,1-5H3,(H,36,37)(H,38,40)(H,41,42)(H,43,44)/t21-,22-,23?,24+,25-,26+,27+,28+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358102", "EXTRACTSCAN": "1014", "SCANS": "674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "674", "INCHIAUX": "AAMGFSXZEJYTCF-WQFNXDOBSA-N", "FORMULA": "C34H59N5O5", "SELFIES": "[C][N][C][=Branch1][=C][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-014i-5900006000-b5a8287f513bf193c0ce"}, "peaks": [[55.418091, 12546.459961], [56.827549, 13991.84668], [65.811813, 14313.701172], [67.055054, 28268.203125], [68.713562, 38909.597656], [68.717522, 170246.359375], [70.065903, 351261.15625], [71.060959, 55015.460938], [72.044807, 24936.242188], [72.077881, 16353.496094], [72.081543, 245798.09375], [76.040123, 132616.9375], [79.05481, 27269.953125], [81.07048, 90429.867188], [83.085907, 30400.566406], [88.087486, 733744.6875], [88.092957, 29615.662109], [91.338531, 14988.235352], [92.552612, 110514.140625], [93.070396, 69521.351562], [95.085983, 119537.65625], [97.076347, 76143.796875], [98.060493, 31761.726562], [105.070107, 53343.605469], [107.08609, 142395.640625], [109.101646, 99908.265625], [111.080421, 18006.488281], [112.087189, 37959.070312], [113.07119, 24766.066406], [114.102699, 100329.585938], [115.086884, 80988.132812], [116.06279, 25517.107422], [116.070824, 370862.9375], [119.08567, 63518.585938], [121.101227, 124427.40625], [123.080673, 19559.716797], [123.116524, 29652.931641], [126.754929, 16399.105469], [131.084488, 39816.738281], [133.101181, 107368.851562], [135.116852, 183112.78125], [140.118637, 35687.859375], [141.102051, 71854.40625], [142.133957, 205621.953125], [143.08493, 20928.152344], [145.100891, 66346.867188], [147.117294, 107278.539062], [149.096008, 27725.632812], [149.132217, 143003.3125], [151.111435, 21631.167969], [157.1008, 20540.90625], [158.080765, 44836.949219], [158.092499, 148499.890625], [158.118362, 16613.03125], [158.128708, 887171.625], [159.116394, 105002.132812], [161.132584, 84045.390625], [163.111725, 57378.371094], [163.148239, 46318.558594], [165.128418, 24051.023438], [168.112762, 32324.404297], [170.7164, 17021.755859], [173.132233, 59208.570312], [175.148361, 50973.332031], [177.127167, 132693.390625], [177.163422, 44043.46875], [179.143906, 23534.251953], [185.132339, 26553.253906], [185.533768, 15285.463867], [186.123535, 83194.679688], [187.148361, 45998.285156], [189.1633, 41915.976562], [191.143463, 52798.390625], [195.783707, 17649.681641], [199.149017, 24718.380859], [201.163239, 45116.046875], [203.149887, 52325.066406], [205.158844, 23133.421875], [213.163727, 62247.921875], [215.179871, 28259.449219], [241.195816, 40986.238281], [323.273468, 98840.289062], [341.284058, 60964.476562], [416.31424, 33524.457031], [487.389862, 150656.96875], [491.396027, 20139.460938], [529.410095, 43155.082031], [531.377441, 104972.617188], [573.401794, 28818.376953], [574.469482, 93964.226562], [618.458069, 3020214.75]], "ms2_explained_intensity": 0.6008}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "618.458000", "EXACTMASS": "617.452", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C34H59N5O5/c1-21(8-13-29(40)38-20-30(41)42)25-11-12-26-24-10-9-22-19-23(14-16-33(22,2)27(24)15-17-34(25,26)3)39(5)32(36-4)37-18-6-7-28(35)31(43)44/h21-28H,6-20,35H2,1-5H3,(H,36,37)(H,38,40)(H,41,42)(H,43,44)/t21-,22-,23?,24+,25-,26+,27+,28+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358103", "EXTRACTSCAN": "1015", "SCANS": "675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "675", "INCHIAUX": "AAMGFSXZEJYTCF-WQFNXDOBSA-N", "FORMULA": "C34H59N5O5", "SELFIES": "[C][N][C][=Branch1][=C][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-014i-5900008000-30a22bdfb5a1e8968946"}, "peaks": [[55.0354, 2810.378906], [67.054764, 3307.21875], [68.717484, 21402.300781], [70.065788, 28252.498047], [70.341278, 2960.68042], [70.737091, 3243.931152], [71.061096, 6776.113281], [72.081558, 16261.87207], [76.039886, 10390.223633], [81.07029, 10224.008789], [88.082283, 6500.197266], [88.087463, 84939.5625], [92.554062, 14048.030273], [92.828644, 3102.929199], [93.070358, 8375.177734], [95.08593, 14773.592773], [96.343559, 3179.517822], [97.076286, 7433.052246], [98.060661, 3592.145752], [105.070251, 6775.083008], [107.085907, 16766.949219], [109.10144, 7757.500488], [113.071373, 4070.825684], [114.092339, 3149.47583], [115.086739, 11943.242188], [116.071007, 40476.921875], [117.258926, 3065.515869], [119.085587, 7651.265137], [121.101181, 12676.163086], [123.11689, 4729.99707], [131.085297, 6665.117188], [133.101212, 12780.052734], [135.116577, 19485.076172], [138.810989, 3100.191162], [141.102234, 7123.149414], [142.133682, 11501.520508], [144.080261, 4661.473145], [145.100967, 8385.625977], [147.116959, 11542.249023], [149.132538, 15226.862305], [157.100571, 3777.605713], [158.080933, 5910.875488], [158.092178, 19552.783203], [158.128662, 93328.703125], [159.116806, 11257.668945], [161.132248, 8748.084961], [163.148102, 5215.913574], [173.132248, 8908.589844], [175.148209, 3463.447998], [177.12677, 15069.31543], [177.164291, 4721.65625], [186.123917, 8785.099609], [187.148956, 4068.968262], [189.162399, 3139.571045], [191.142532, 3714.352539], [197.133514, 3363.891846], [199.147629, 3688.938232], [201.163956, 5220.394043], [203.15065, 2865.733398], [213.163696, 3723.085938], [215.14534, 3522.916748], [217.159515, 3295.177246], [261.685852, 3653.634766], [323.27359, 12304.90625], [487.388275, 13097.5], [489.885529, 4436.638184], [529.412659, 4553.373535], [531.37793, 18940.023438], [537.703796, 3536.026123], [573.398865, 9923.199219], [574.474792, 4750.557617], [618.368347, 14713.258789], [618.458435, 366455.375]], "ms2_explained_intensity": 0.5812}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "618.458000", "EXACTMASS": "617.452", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O)NC", "INCHI": "InChI=1S/C34H59N5O5/c1-21(8-13-29(40)38-20-30(41)42)25-11-12-26-24-10-9-22-19-23(14-16-33(22,2)27(24)15-17-34(25,26)3)39-28(31(43)44)7-6-18-37-32(35-4)36-5/h21-28,39H,6-20H2,1-5H3,(H,38,40)(H,41,42)(H,43,44)(H2,35,36,37)/t21-,22-,23?,24+,25-,26+,27+,28+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358104", "EXTRACTSCAN": "1016", "SCANS": "676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "676", "INCHIAUX": "ISKUHGOYEJDJTL-WQFNXDOBSA-N", "FORMULA": "C34H59N5O5", "SELFIES": "[C][N][C][=Branch2][=Branch1][#Branch1][=N][C][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O][N][C]", "SPLASH": "splash10-014i-5900006000-b5a8287f513bf193c0ce"}, "peaks": [[55.418091, 12546.459961], [56.827549, 13991.84668], [65.811813, 14313.701172], [67.055054, 28268.203125], [68.713562, 38909.597656], [68.717522, 170246.359375], [70.065903, 351261.15625], [71.060959, 55015.460938], [72.044807, 24936.242188], [72.077881, 16353.496094], [72.081543, 245798.09375], [76.040123, 132616.9375], [79.05481, 27269.953125], [81.07048, 90429.867188], [83.085907, 30400.566406], [88.087486, 733744.6875], [88.092957, 29615.662109], [91.338531, 14988.235352], [92.552612, 110514.140625], [93.070396, 69521.351562], [95.085983, 119537.65625], [97.076347, 76143.796875], [98.060493, 31761.726562], [105.070107, 53343.605469], [107.08609, 142395.640625], [109.101646, 99908.265625], [111.080421, 18006.488281], [112.087189, 37959.070312], [113.07119, 24766.066406], [114.102699, 100329.585938], [115.086884, 80988.132812], [116.06279, 25517.107422], [116.070824, 370862.9375], [119.08567, 63518.585938], [121.101227, 124427.40625], [123.080673, 19559.716797], [123.116524, 29652.931641], [126.754929, 16399.105469], [131.084488, 39816.738281], [133.101181, 107368.851562], [135.116852, 183112.78125], [140.118637, 35687.859375], [141.102051, 71854.40625], [142.133957, 205621.953125], [143.08493, 20928.152344], [145.100891, 66346.867188], [147.117294, 107278.539062], [149.096008, 27725.632812], [149.132217, 143003.3125], [151.111435, 21631.167969], [157.1008, 20540.90625], [158.080765, 44836.949219], [158.092499, 148499.890625], [158.118362, 16613.03125], [158.128708, 887171.625], [159.116394, 105002.132812], [161.132584, 84045.390625], [163.111725, 57378.371094], [163.148239, 46318.558594], [165.128418, 24051.023438], [168.112762, 32324.404297], [170.7164, 17021.755859], [173.132233, 59208.570312], [175.148361, 50973.332031], [177.127167, 132693.390625], [177.163422, 44043.46875], [179.143906, 23534.251953], [185.132339, 26553.253906], [185.533768, 15285.463867], [186.123535, 83194.679688], [187.148361, 45998.285156], [189.1633, 41915.976562], [191.143463, 52798.390625], [195.783707, 17649.681641], [199.149017, 24718.380859], [201.163239, 45116.046875], [203.149887, 52325.066406], [205.158844, 23133.421875], [213.163727, 62247.921875], [215.179871, 28259.449219], [241.195816, 40986.238281], [323.273468, 98840.289062], [341.284058, 60964.476562], [416.31424, 33524.457031], [487.389862, 150656.96875], [491.396027, 20139.460938], [529.410095, 43155.082031], [531.377441, 104972.617188], [573.401794, 28818.376953], [574.469482, 93964.226562], [618.458069, 3020214.75]], "ms2_explained_intensity": 0.6008}, {"metadata": {"COMPOUND_NAME": "dimethylarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "618.458000", "EXACTMASS": "617.452", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CNC(=NCCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O)NC", "INCHI": "InChI=1S/C34H59N5O5/c1-21(8-13-29(40)38-20-30(41)42)25-11-12-26-24-10-9-22-19-23(14-16-33(22,2)27(24)15-17-34(25,26)3)39-28(31(43)44)7-6-18-37-32(35-4)36-5/h21-28,39H,6-20H2,1-5H3,(H,38,40)(H,41,42)(H,43,44)(H2,35,36,37)/t21-,22-,23?,24+,25-,26+,27+,28+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358105", "EXTRACTSCAN": "1017", "SCANS": "677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "677", "INCHIAUX": "ISKUHGOYEJDJTL-WQFNXDOBSA-N", "FORMULA": "C34H59N5O5", "SELFIES": "[C][N][C][=Branch2][=Branch1][#Branch1][=N][C][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O][N][C]", "SPLASH": "splash10-014i-5900008000-30a22bdfb5a1e8968946"}, "peaks": [[55.0354, 2810.378906], [67.054764, 3307.21875], [68.717484, 21402.300781], [70.065788, 28252.498047], [70.341278, 2960.68042], [70.737091, 3243.931152], [71.061096, 6776.113281], [72.081558, 16261.87207], [76.039886, 10390.223633], [81.07029, 10224.008789], [88.082283, 6500.197266], [88.087463, 84939.5625], [92.554062, 14048.030273], [92.828644, 3102.929199], [93.070358, 8375.177734], [95.08593, 14773.592773], [96.343559, 3179.517822], [97.076286, 7433.052246], [98.060661, 3592.145752], [105.070251, 6775.083008], [107.085907, 16766.949219], [109.10144, 7757.500488], [113.071373, 4070.825684], [114.092339, 3149.47583], [115.086739, 11943.242188], [116.071007, 40476.921875], [117.258926, 3065.515869], [119.085587, 7651.265137], [121.101181, 12676.163086], [123.11689, 4729.99707], [131.085297, 6665.117188], [133.101212, 12780.052734], [135.116577, 19485.076172], [138.810989, 3100.191162], [141.102234, 7123.149414], [142.133682, 11501.520508], [144.080261, 4661.473145], [145.100967, 8385.625977], [147.116959, 11542.249023], [149.132538, 15226.862305], [157.100571, 3777.605713], [158.080933, 5910.875488], [158.092178, 19552.783203], [158.128662, 93328.703125], [159.116806, 11257.668945], [161.132248, 8748.084961], [163.148102, 5215.913574], [173.132248, 8908.589844], [175.148209, 3463.447998], [177.12677, 15069.31543], [177.164291, 4721.65625], [186.123917, 8785.099609], [187.148956, 4068.968262], [189.162399, 3139.571045], [191.142532, 3714.352539], [197.133514, 3363.891846], [199.147629, 3688.938232], [201.163956, 5220.394043], [203.15065, 2865.733398], [213.163696, 3723.085938], [215.14534, 3522.916748], [217.159515, 3295.177246], [261.685852, 3653.634766], [323.27359, 12304.90625], [487.388275, 13097.5], [489.885529, 4436.638184], [529.412659, 4553.373535], [531.37793, 18940.023438], [537.703796, 3536.026123], [573.398865, 9923.199219], [574.474792, 4750.557617], [618.368347, 14713.258789], [618.458435, 366455.375]], "ms2_explained_intensity": 0.5812}, {"metadata": {"COMPOUND_NAME": "gamma-Glu-Cys_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "666.377000", "EXACTMASS": "665.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H55N3O8S/c1-19(4-10-28(38)35-17-30(40)41)23-7-8-24-22-6-5-20-16-21(12-14-33(20,2)25(22)13-15-34(23,24)3)36-26(31(42)43)9-11-29(39)37-27(18-46)32(44)45/h19-27,36,46H,4-18H2,1-3H3,(H,35,38)(H,37,39)(H,40,41)(H,42,43)(H,44,45)/t19-,20-,21?,22+,23-,24+,25+,26+,27+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358106", "EXTRACTSCAN": "1018", "SCANS": "678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "678", "FORMULA": "C34H55N3O8S", "INCHIAUX": "XSNQZICWSWTYTG-OMTHZNJRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0gir-2930002000-5754e420a70cd9088223"}, "peaks": [[54.91061, 4552.837891], [55.054901, 7177.363281], [55.6311, 3454.700439], [58.995869, 5562.766113], [67.054901, 11682.396484], [67.530403, 3956.96582], [68.189453, 4183.024902], [69.070457, 4758.26416], [74.041977, 22092.742188], [75.622772, 3886.803955], [76.022034, 19439.158203], [76.039948, 46869.035156], [79.054993, 7912.896484], [81.070503, 47509.386719], [83.085899, 8458.132812], [83.281212, 3872.562012], [84.040451, 5215.382812], [84.045013, 70407.6875], [85.065262, 5583.785156], [86.990471, 8608.685547], [91.054451, 10307.542969], [91.778412, 4016.357178], [92.550232, 21881.150391], [92.555717, 8228.254883], [93.070343, 30946.548828], [95.085907, 44181.191406], [101.149544, 4242.386719], [105.000587, 20166.009766], [105.070152, 34248.839844], [107.085693, 62377.457031], [109.065201, 5504.277832], [109.101349, 38107.652344], [109.263474, 5125.157715], [112.076134, 4634.775391], [119.085823, 34662.148438], [121.101349, 59568.253906], [122.027077, 241234.8125], [123.117126, 11267.0], [130.04985, 127588.140625], [131.085297, 22461.435547], [133.101273, 34753.03125], [135.116699, 62438.792969], [137.095886, 5631.468262], [142.032028, 62515.777344], [143.084946, 8310.708008], [145.100723, 28711.880859], [147.116455, 44591.355469], [149.096802, 8022.663574], [149.132507, 36988.910156], [151.11235, 7185.419434], [157.101334, 10253.053711], [158.08049, 15824.852539], [159.116638, 45468.378906], [161.132492, 31293.652344], [163.111877, 23252.431641], [163.147598, 22658.412109], [165.127579, 7180.1875], [169.102005, 5716.912109], [170.026962, 6078.52832], [171.116653, 9524.220703], [173.132553, 15838.25293], [175.147812, 20343.685547], [177.126724, 43289.132812], [177.163544, 14458.288086], [179.142883, 6081.817383], [183.214798, 5110.912598], [185.132446, 6392.821289], [187.147888, 21703.826172], [188.037231, 66864.609375], [189.163895, 15232.106445], [191.143341, 17754.160156], [191.180023, 5894.092773], [201.163818, 13998.674805], [203.179062, 15323.568359], [205.063797, 5393.753418], [205.157974, 6654.292969], [213.163498, 17512.787109], [215.178986, 11387.616211], [216.031128, 7695.078125], [217.194366, 8855.18457], [226.143814, 6262.685059], [227.179642, 19768.068359], [228.671906, 5996.80957], [233.059647, 8889.628906], [234.042755, 94100.414062], [238.145538, 6749.022461], [240.159256, 5379.679199], [241.195465, 13546.853516], [243.211136, 5486.410156], [251.069305, 237511.03125], [252.159286, 7807.078125], [273.11264, 4516.552246], [275.153015, 4650.689941], [303.570496, 5001.06543], [323.273376, 52317.910156], [341.28302, 44635.046875], [373.416138, 4842.615723], [416.315186, 34020.363281], [421.592133, 5625.969238], [452.741455, 5334.453613], [470.171295, 5897.216797], [470.32605, 10287.649414], [620.3703, 6530.641602], [666.376404, 416070.0625]], "ms2_explained_intensity": 0.8044}, {"metadata": {"COMPOUND_NAME": "Glucosamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.395000", "EXACTMASS": "594.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O8/c1-18(4-9-27(38)33-15-28(39)40)22-7-8-23-21-6-5-19-14-20(34-25(16-35)29(41)30(42)26(37)17-36)10-12-31(19,2)24(21)11-13-32(22,23)3/h16,18-26,29-30,34,36-37,41-42H,4-15,17H2,1-3H3,(H,33,38)(H,39,40)/t18-,19-,20?,21+,22-,23+,24+,25+,26-,29-,30-,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358107", "EXTRACTSCAN": "1019", "SCANS": "679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "679", "FORMULA": "C32H54N2O8", "INCHIAUX": "ZPPHEXWCZYNSME-JYIKNONWSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01ta-3910050000-ba17974e3b9eb1d0ee1e"}, "peaks": [[53.611179, 13134.34375], [55.054932, 20196.5], [60.045071, 68508.257812], [64.153664, 74886.59375], [66.154953, 66411.773438], [67.054863, 37622.21875], [70.951759, 13179.925781], [72.045097, 124398.617188], [76.040024, 138249.8125], [78.572159, 12584.185547], [79.054771, 28043.990234], [80.127182, 12553.99707], [81.070572, 105950.28125], [82.145432, 15453.055664], [83.086067, 36625.710938], [84.044868, 166727.328125], [85.028931, 60668.324219], [90.055199, 17347.613281], [91.054817, 17401.234375], [92.551628, 110942.851562], [93.070343, 105669.851562], [93.797401, 16103.251953], [95.08596, 147836.09375], [96.044807, 56360.035156], [97.028908, 39159.3125], [98.060158, 74944.882812], [102.054993, 16136.493164], [105.070198, 63418.410156], [107.08577, 161429.953125], [109.101486, 126269.539062], [111.080566, 19599.410156], [112.074966, 14727.563477], [114.055107, 37078.480469], [117.069771, 19142.859375], [119.085739, 97837.914062], [119.300003, 17172.410156], [121.10128, 182332.4375], [123.116951, 62875.027344], [125.096184, 19934.205078], [126.054916, 93586.875], [127.038849, 52049.824219], [131.085587, 59111.023438], [133.101273, 125288.703125], [135.116806, 213700.203125], [137.096115, 18026.044922], [143.08577, 29789.257812], [144.065521, 220235.4375], [145.101196, 95497.929688], [147.116943, 127022.078125], [149.095612, 16731.851562], [149.132202, 145429.828125], [151.111649, 53538.347656], [157.101364, 43277.5625], [158.081558, 68293.1875], [159.116821, 125879.46875], [161.131973, 111813.867188], [162.065689, 15603.30957], [162.075928, 896746.3125], [162.089722, 32556.998047], [163.111893, 63259.09375], [163.147934, 122792.0], [171.116501, 40049.339844], [173.132309, 64957.066406], [175.148163, 63173.039062], [177.127151, 166667.046875], [177.163467, 34610.109375], [179.142883, 27886.302734], [180.086624, 164519.171875], [185.133286, 49343.890625], [187.148514, 52922.398438], [189.163345, 76832.757812], [191.143066, 60818.640625], [199.147903, 41966.414062], [201.163727, 46241.839844], [203.179352, 48712.253906], [205.159637, 23507.025391], [213.162628, 74801.335938], [215.179367, 38816.71875], [217.195114, 27692.080078], [224.127838, 16249.451172], [227.179398, 54708.09375], [229.195435, 29158.585938], [231.175125, 29000.265625], [233.188995, 15542.529297], [241.195572, 54672.550781], [245.190674, 32466.990234], [252.159592, 20397.078125], [267.210266, 28321.322266], [307.288635, 19298.945312], [323.27356, 165666.046875], [341.283417, 164666.5], [372.223022, 17583.423828], [416.315674, 138596.5], [511.350403, 19730.943359], [523.079834, 17610.085938], [541.364502, 21586.419922], [559.376892, 29269.925781], [577.289368, 30698.849609], [577.384155, 1242638.375], [577.478638, 35949.933594], [595.394958, 1101827.5]], "ms2_explained_intensity": 0.8278}, {"metadata": {"COMPOUND_NAME": "glutathione_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "723.399000", "EXACTMASS": "722.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H58N4O9S/c1-20(4-10-29(41)37-17-31(43)44)24-7-8-25-23-6-5-21-16-22(12-14-35(21,2)26(23)13-15-36(24,25)3)39-27(34(48)49)9-11-30(42)40-28(19-50)33(47)38-18-32(45)46/h20-28,39,50H,4-19H2,1-3H3,(H,37,41)(H,38,47)(H,40,42)(H,43,44)(H,45,46)(H,48,49)/t20-,21-,22?,23+,24-,25+,26+,27?,28?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358108", "EXTRACTSCAN": "1020", "SCANS": "680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "680", "FORMULA": "C36H58N4O9S", "INCHIAUX": "DTJKCOSMMRAVDS-XFLDJRIUSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring2][C][N][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch2][Branch1][C][C][C@H1][Ring2][Ring1][#C][C][C][C@][Ring2][Ring2][=Branch1][Ring2][Ring2][Ring1][C]", "SPLASH": "splash10-003r-2921000100-f361effb3b14a056f1de"}, "peaks": [[62.21487, 3314.9021], [68.522507, 3240.654785], [69.070419, 3059.454102], [72.720367, 3161.483643], [76.018372, 4385.978027], [76.022232, 31855.632812], [76.039757, 10412.006836], [81.070442, 7466.976074], [84.044907, 6189.972656], [92.551712, 26590.222656], [93.070221, 9568.145508], [95.085648, 13343.549805], [105.069817, 6826.437988], [107.085632, 14266.339844], [109.10141, 7960.791016], [116.016541, 15532.166016], [119.085297, 5905.508789], [121.101227, 14593.689453], [130.0495, 13506.545898], [133.100983, 8747.308594], [135.116364, 15908.876953], [142.031998, 13808.533203], [144.011002, 11597.96582], [145.100967, 8194.795898], [147.117142, 9061.790039], [149.132141, 11563.004883], [153.065842, 5826.094727], [157.101379, 4307.260254], [158.081635, 5319.097168], [159.117035, 8169.644043], [161.132217, 7978.210938], [162.021713, 42095.398438], [163.111328, 6355.478027], [163.148056, 8999.689453], [170.026764, 8600.455078], [171.116562, 3943.022217], [173.132004, 5176.071289], [175.148224, 3729.379395], [177.127228, 6238.370117], [179.048187, 59085.8125], [185.038132, 24767.917969], [185.132843, 4233.73291], [187.052948, 4025.287354], [187.147934, 6228.762695], [197.048889, 3665.020752], [199.07132, 17085.138672], [215.04982, 4393.466797], [227.180191, 4202.348145], [231.042923, 77074.320312], [233.058319, 23029.628906], [245.058533, 9766.345703], [291.064392, 7417.901855], [308.090393, 32564.548828], [323.271637, 9156.064453], [341.282928, 9206.15332], [346.894958, 3774.178223], [390.298767, 6221.752441], [416.315613, 9011.920898], [493.342102, 7224.987305], [525.316589, 8406.827148], [560.234009, 4213.569824], [658.96991, 4275.130371], [723.397461, 50030.429688]], "ms2_explained_intensity": 0.8799}, {"metadata": {"COMPOUND_NAME": "Homocysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.351000", "EXACTMASS": "550.344", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5S/c1-18(4-9-26(33)31-17-27(34)35)22-7-8-23-21-6-5-19-16-20(32-25(12-15-38)28(36)37)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-25,32,38H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358109", "EXTRACTSCAN": "1021", "SCANS": "681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "681", "FORMULA": "C30H50N2O5S", "INCHIAUX": "HPEVPSIXTDXTAM-CAEKMZJLSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0udi-3921030000-7e66afdd3b974ea76067"}, "peaks": [[55.055012, 855453.6875], [56.050049, 388208.40625], [57.070648, 356579.59375], [61.261059, 2869261.25], [65.915352, 318857.78125], [67.054993, 1911337.375], [69.070412, 771967.5625], [76.03994, 8985614.0], [79.054771, 1753893.25], [81.070473, 6540059.0], [83.049454, 364978.75], [83.086014, 2232835.0], [85.065353, 810741.625], [90.037659, 8511099.0], [91.054649, 756475.4375], [92.551697, 2124943.0], [93.07029, 5531053.0], [95.085968, 8266221.5], [97.064827, 463996.28125], [97.101547, 689765.0625], [105.070023, 2626629.5], [107.085838, 7945126.0], [109.064522, 417961.8125], [109.101357, 6619407.5], [111.080643, 926195.75], [112.07605, 687663.6875], [118.032059, 2643023.0], [119.085564, 4052720.0], [120.37162, 366139.125], [120.837868, 342615.28125], [121.092987, 739831.625], [121.101196, 7829820.0], [123.080658, 844247.9375], [123.116737, 2291800.25], [123.539864, 396436.125], [125.096077, 544761.0625], [131.085251, 3174368.25], [133.101181, 5531295.0], [135.116776, 10171186.0], [136.042419, 12361356.0], [137.095764, 877004.375], [137.131744, 420553.09375], [138.091553, 403502.71875], [143.085403, 560400.5], [145.101181, 4459541.5], [147.116638, 5375343.5], [149.096161, 1119631.375], [149.132355, 8421369.0], [151.112, 2067301.25], [157.101105, 1086492.625], [158.080933, 3462384.25], [159.116562, 6597477.0], [161.132233, 5585850.0], [163.111313, 2738116.5], [163.147675, 5647461.5], [165.126892, 1274148.125], [171.116516, 1700709.25], [172.097046, 1086941.5], [173.132263, 3253917.0], [175.147842, 3667114.25], [177.127151, 8513774.0], [177.162735, 2401185.0], [179.142822, 576556.4375], [185.132202, 1783958.375], [186.111969, 827656.25], [187.147751, 3835939.5], [189.163467, 3701662.0], [191.142838, 2922265.75], [191.17955, 520019.90625], [193.159531, 586429.25], [196.551697, 395164.65625], [198.112045, 424063.75], [199.147949, 1955150.625], [201.163773, 2746531.75], [203.179016, 2664970.0], [205.158768, 2099057.5], [212.12677, 485910.625], [213.163284, 4590588.5], [215.178192, 2315920.75], [217.159454, 674480.9375], [217.194901, 1455400.375], [219.173645, 787944.5625], [226.142807, 755058.0625], [227.178787, 3797719.0], [229.194733, 1077563.25], [231.173996, 1363710.875], [231.210709, 835042.875], [233.190323, 527147.9375], [238.144577, 803423.25], [240.159805, 1061410.25], [241.193832, 2418312.5], [243.210861, 879466.125], [245.190628, 1176694.0], [252.158981, 1441457.625], [253.19812, 440856.71875], [254.174774, 1198356.75], [259.205444, 824723.0], [266.176239, 651374.3125], [267.210968, 1552435.25], [294.205414, 619825.5625], [297.255493, 539881.3125], [299.274384, 583305.5], [306.206207, 757933.1875], [320.22348, 378067.375], [323.272675, 12801385.0], [334.235718, 505287.21875], [341.283142, 10439807.0], [416.31543, 10484797.0], [476.320557, 771856.5], [505.344299, 852882.4375], [551.350342, 55590120.0], [558.212769, 405577.53125]], "ms2_explained_intensity": 0.8065}, {"metadata": {"COMPOUND_NAME": "Homocysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.351000", "EXACTMASS": "550.344", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5S/c1-18(4-9-26(33)31-17-27(34)35)22-7-8-23-21-6-5-19-16-20(32-25(12-15-38)28(36)37)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-25,32,38H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358110", "EXTRACTSCAN": "1022", "SCANS": "682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "682", "FORMULA": "C30H50N2O5S", "INCHIAUX": "HPEVPSIXTDXTAM-CAEKMZJLSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0udu-3922020000-5e9d846198f67e3f53f7"}, "peaks": [[55.054989, 1144371.625], [56.050159, 1668468.0], [57.555229, 355844.34375], [59.438499, 381261.78125], [61.11512, 415605.75], [61.261059, 3107147.0], [67.055023, 2243473.0], [69.04097, 377944.0625], [69.070534, 874840.0], [72.787354, 369549.59375], [76.03997, 11714531.0], [79.054787, 1849244.75], [81.07045, 6820510.5], [83.085999, 1748338.5], [85.065308, 825934.3125], [85.324051, 412438.78125], [90.037697, 17912522.0], [91.054703, 996066.625], [92.550346, 2301246.0], [93.070374, 4840278.5], [95.085953, 9732161.0], [97.065041, 466034.75], [97.101387, 717829.875], [105.070213, 4241353.0], [107.085831, 9770492.0], [109.065102, 848012.5], [109.101402, 7200447.0], [111.080963, 538759.875], [112.075478, 620509.3125], [116.456978, 394375.34375], [117.070168, 507704.71875], [117.748123, 500967.25], [118.032379, 6762688.5], [119.085617, 4500070.5], [121.09259, 321503.1875], [121.101227, 9673431.0], [123.080353, 1018223.0625], [123.116608, 2101579.25], [125.095573, 438392.59375], [131.085663, 2878247.0], [133.101089, 6532675.0], [135.08078, 438458.875], [135.116791, 11995080.0], [135.127167, 490552.4375], [136.042542, 28992986.0], [137.096008, 1243672.875], [137.132462, 900928.875], [143.085388, 1233126.875], [145.101074, 5496759.0], [147.116653, 7543067.0], [149.095764, 767157.375], [149.132339, 9748310.0], [151.111298, 2342280.0], [151.148361, 562320.25], [157.10112, 1539413.375], [158.081024, 4606073.0], [159.116577, 7576896.5], [161.132385, 6307072.0], [163.110916, 2846966.0], [163.147827, 6391377.0], [165.127502, 1324111.875], [167.404404, 446969.25], [170.58757, 402243.96875], [171.116943, 1767614.5], [172.096954, 1704986.875], [173.132202, 3834356.25], [175.111389, 426584.03125], [175.147675, 3873382.25], [177.127197, 8368558.0], [177.163116, 2751303.5], [179.142883, 1025541.0625], [185.132828, 1918699.625], [186.113297, 576911.875], [187.148026, 4167484.0], [189.127304, 645475.5], [189.163528, 3919825.0], [191.14325, 4234747.0], [193.158737, 531324.5], [193.389343, 386768.4375], [198.112244, 757773.875], [199.147751, 1874867.125], [200.127838, 429980.5], [201.163361, 2948558.25], [203.142166, 694994.75], [203.179428, 3426829.75], [205.15889, 2130854.75], [210.113327, 503265.0], [212.128082, 825456.625], [213.163635, 4013631.75], [215.178909, 2836801.75], [217.159012, 746816.0625], [217.194778, 2583197.5], [219.174637, 1390918.75], [224.127289, 478836.40625], [226.143677, 1539402.0], [227.179321, 3321815.5], [229.195236, 1300361.5], [231.174347, 1623494.875], [231.211105, 970060.75], [233.191177, 666614.3125], [238.144455, 1047868.9375], [240.158676, 2069213.25], [241.194061, 2976781.25], [243.210556, 1124640.625], [245.189896, 2041850.0], [250.143341, 430400.3125], [252.158722, 2591243.5], [253.195328, 971019.875], [254.174698, 1867626.625], [259.206665, 1007599.125], [260.163147, 511382.25], [266.175262, 1601219.75], [267.211182, 787957.8125], [268.190918, 870112.5625], [280.190735, 1784171.0], [294.20639, 1202361.875], [297.255615, 504671.875], [299.274292, 1017393.9375], [306.205322, 1176456.5], [308.221222, 678060.75], [320.223267, 1349967.0], [323.272858, 22280904.0], [334.237885, 850182.125], [341.283112, 19382732.0], [416.258942, 1039405.1875], [416.315399, 20790188.0], [542.0354, 450302.1875], [551.350769, 58737848.0]], "ms2_explained_intensity": 0.837}, {"metadata": {"COMPOUND_NAME": "Homocysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "573.331000", "EXACTMASS": "550.344", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H50N2O5S/c1-18(4-9-26(33)31-17-27(34)35)22-7-8-23-21-6-5-19-16-20(32-25(12-15-38)28(36)37)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-25,32,38H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358111", "EXTRACTSCAN": "1023", "SCANS": "683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "683", "FORMULA": "C30H50N2O5S", "INCHIAUX": "HPEVPSIXTDXTAM-CAEKMZJLSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00di-1000290000-0a2c40514dd12859bca6"}, "peaks": [[50.591351, 2685.031494], [57.227821, 2458.315918], [60.828918, 2946.605957], [63.699909, 6199.238281], [63.703468, 26919.875], [91.294182, 2750.119141], [92.552887, 24540.316406], [92.824516, 2689.259277], [96.070557, 2430.95752], [98.021523, 3359.401367], [130.855713, 3745.828125], [148.660919, 3027.526611], [224.754684, 3059.244385], [255.232285, 2986.853516], [330.597748, 3419.302734], [438.297974, 31281.884766], [455.323364, 67702.109375], [493.33786, 29917.179688], [498.300415, 10753.977539], [501.669006, 3849.876221], [525.224365, 3632.335205], [555.320068, 45660.492188], [573.332031, 493047.4375]], "ms2_explained_intensity": 0.246}, {"metadata": {"COMPOUND_NAME": "Hydrazine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "448.353000", "EXACTMASS": "447.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45N3O3/c1-16(4-9-23(30)28-15-24(31)32)20-7-8-21-19-6-5-17-14-18(29-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,29H,4-15,27H2,1-3H3,(H,28,30)(H,31,32)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358112", "EXTRACTSCAN": "1024", "SCANS": "684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "684", "FORMULA": "C26H45N3O3", "INCHIAUX": "YSDOUSVFADNSHS-CIEJEQFESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Ring1][N][N][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]", "SPLASH": "splash10-0002-3932400000-22734a3a2b9fefe3ea4c"}, "peaks": [[55.055031, 856987.8125], [67.054916, 2028204.875], [67.707512, 136624.96875], [69.070541, 652192.625], [70.065613, 223117.890625], [72.081467, 214010.46875], [76.039978, 16401001.0], [76.043739, 154366.203125], [76.044701, 185094.859375], [79.054764, 1795561.0], [81.070518, 6316211.5], [81.07531, 244932.453125], [81.372864, 154386.046875], [83.049568, 248329.796875], [83.086151, 1650771.25], [85.065361, 2760256.0], [91.054604, 1300706.875], [92.550682, 1035575.6875], [93.064423, 170965.875], [93.070343, 4732040.0], [95.04924, 235149.296875], [95.085983, 7319863.0], [95.092087, 318315.78125], [97.065086, 513132.46875], [97.101387, 535454.4375], [105.070221, 3524126.75], [107.085808, 7595897.5], [109.065033, 425709.59375], [109.101471, 6019156.0], [109.108887, 357143.25], [111.080872, 994701.375], [111.116699, 291118.0], [112.075661, 515479.28125], [112.08622, 165269.96875], [117.070381, 812855.5], [117.077347, 204449.671875], [119.085693, 4169691.25], [121.064659, 166846.203125], [121.101273, 7960600.0], [121.110321, 258769.515625], [123.026672, 211595.640625], [123.08075, 835273.0], [123.116852, 2194477.5], [125.095787, 548414.625], [126.65522, 162238.96875], [129.069885, 361672.125], [131.085556, 2625727.5], [133.10112, 6205641.0], [135.080597, 368550.53125], [135.11673, 10406467.0], [135.127197, 271433.53125], [137.095963, 833273.9375], [137.132385, 606235.1875], [138.090942, 601332.125], [141.878906, 188220.21875], [143.085617, 1027565.0], [144.093384, 202325.078125], [145.101028, 5428819.0], [147.079697, 173862.015625], [147.105286, 360872.0], [147.116669, 6447396.0], [149.095947, 726018.625], [149.132385, 7320751.0], [149.144409, 343703.09375], [151.111633, 1770551.125], [151.148468, 235800.3125], [157.101028, 1464009.625], [158.068832, 244978.078125], [158.081039, 3745355.0], [158.413437, 216131.546875], [159.103302, 193906.0625], [159.116653, 6320330.0], [159.12648, 122194.546875], [161.132309, 5366268.5], [163.111313, 1937095.125], [163.147964, 4467037.0], [165.127243, 878893.625], [169.100754, 233983.109375], [171.116653, 1442962.75], [172.096619, 1017909.375], [173.13237, 3751661.0], [175.112015, 371511.875], [175.147949, 3513232.0], [177.127304, 5558726.0], [177.16333, 1876316.0], [179.14241, 595499.5625], [183.11618, 245342.40625], [184.096329, 389083.34375], [185.13208, 1428384.0], [186.112, 537896.875], [187.147995, 4075033.5], [189.127792, 317158.8125], [189.163483, 3648234.25], [191.142838, 1935070.25], [191.178757, 487487.6875], [193.158432, 381784.8125], [198.112061, 510399.21875], [199.147812, 2265055.25], [200.126923, 301761.0625], [201.163254, 2851643.0], [203.142731, 358718.875], [203.17923, 2960456.75], [205.158829, 1048263.6875], [205.194855, 189198.578125], [210.111542, 278684.4375], [211.147293, 585201.0], [212.12793, 557571.875], [213.163513, 5607068.0], [215.179077, 3089549.75], [217.15863, 620676.1875], [217.194717, 2278187.5], [219.173538, 829121.125], [219.209518, 300975.03125], [225.163147, 202708.890625], [226.12352, 164477.84375], [226.142624, 852044.375], [227.179047, 3385277.0], [229.194946, 1876682.0], [231.17366, 1390470.125], [231.210571, 700724.9375], [233.189255, 402557.84375], [238.14328, 843033.3125], [239.179749, 370116.4375], [240.159454, 1117829.125], [241.19487, 2704917.75], [243.210815, 851740.875], [245.190018, 1331314.875], [245.226578, 354070.90625], [247.205612, 255664.359375], [252.159134, 1665442.125], [253.194321, 668521.375], [254.175278, 799022.375], [255.209763, 653525.125], [257.225586, 326679.03125], [259.205383, 591608.25], [266.174194, 943557.5], [267.210785, 937218.6875], [268.189972, 270921.46875], [269.227478, 202326.96875], [280.189392, 857175.875], [281.225922, 620172.1875], [283.241302, 262251.96875], [285.219879, 362676.65625], [292.18808, 201463.8125], [294.205505, 819183.125], [297.256226, 481670.90625], [299.273376, 389925.9375], [306.2052, 711789.25], [308.22171, 378109.6875], [313.287811, 267388.46875], [315.489166, 216451.53125], [320.220367, 921916.375], [323.272888, 18053374.0], [334.235901, 546220.0], [336.814636, 183699.046875], [341.283386, 15375487.0], [373.286957, 389196.125], [373.326263, 325618.15625], [398.304626, 443115.90625], [416.31546, 22398050.0], [416.358765, 366049.4375], [416.37384, 379622.53125], [430.315338, 557518.375], [431.324341, 820874.0625], [448.353699, 48969256.0], [448.40271, 684594.5625]], "ms2_explained_intensity": 0.8365}, {"metadata": {"COMPOUND_NAME": "Hydrazine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "448.353000", "EXACTMASS": "447.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45N3O3/c1-16(4-9-23(30)28-15-24(31)32)20-7-8-21-19-6-5-17-14-18(29-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,29H,4-15,27H2,1-3H3,(H,28,30)(H,31,32)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358113", "EXTRACTSCAN": "1025", "SCANS": "685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "685", "FORMULA": "C26H45N3O3", "INCHIAUX": "YSDOUSVFADNSHS-CIEJEQFESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Ring1][N][N][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]", "SPLASH": "splash10-0002-3711900000-c35462a19a835929ef1e"}, "peaks": [[51.449638, 151120.03125], [55.054909, 203657.9375], [57.23391, 165591.171875], [66.585083, 154963.5625], [67.054703, 185561.921875], [69.070473, 212351.5], [76.039993, 3296410.75], [78.995903, 161568.84375], [79.054604, 409541.59375], [81.070427, 1511381.125], [83.08622, 305586.34375], [85.065117, 603680.5], [86.397469, 185034.3125], [91.054863, 269562.84375], [92.552597, 1158740.25], [93.070259, 653065.125], [95.085999, 1381891.25], [105.070061, 765086.1875], [107.085716, 1374669.125], [109.101433, 1261679.375], [111.080803, 231256.28125], [119.085678, 838665.8125], [121.101341, 1593529.375], [123.116966, 606438.4375], [131.085663, 571997.4375], [133.101059, 1406471.875], [135.11676, 2017533.625], [137.132141, 286642.9375], [143.085663, 248292.5625], [145.101334, 821229.4375], [147.022171, 173794.578125], [147.116928, 1098812.5], [149.13237, 1443152.25], [151.11235, 392451.5], [152.676331, 238892.640625], [157.100922, 350936.5625], [158.081207, 595862.6875], [159.116959, 1529230.125], [161.13237, 1219479.75], [163.111938, 283548.78125], [163.146759, 860386.625], [171.116318, 239410.03125], [172.095978, 289321.40625], [173.132263, 980818.0], [175.147995, 754467.25], [177.127106, 1342232.625], [177.163406, 492114.9375], [185.132324, 212543.703125], [187.147934, 819421.125], [189.16391, 720892.375], [191.143143, 391818.5], [197.135529, 196154.109375], [201.163712, 608516.5], [203.179459, 460323.1875], [213.163208, 1112214.625], [215.179337, 793481.625], [217.159973, 212032.65625], [217.195297, 260423.828125], [227.178604, 683980.3125], [229.196228, 459299.1875], [231.174194, 237987.0], [241.19516, 602659.25], [245.952637, 205091.046875], [252.159378, 288411.5625], [267.211761, 255225.625], [322.709198, 237799.828125], [323.273224, 3337039.5], [341.28363, 2584541.25], [373.320312, 318025.375], [416.315277, 3466501.5], [431.324371, 605225.125], [448.352722, 27987280.0]], "ms2_explained_intensity": 0.6231}, {"metadata": {"COMPOUND_NAME": "Hydrazine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "470.338000", "EXACTMASS": "447.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H45N3O3/c1-16(4-9-23(30)28-15-24(31)32)20-7-8-21-19-6-5-17-14-18(29-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,29H,4-15,27H2,1-3H3,(H,28,30)(H,31,32)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358114", "EXTRACTSCAN": "1026", "SCANS": "686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "686", "FORMULA": "C26H45N3O3", "INCHIAUX": "YSDOUSVFADNSHS-CIEJEQFESA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][Ring1][N][N][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]", "SPLASH": "splash10-00di-1000900000-2709d44dfd522740260b"}, "peaks": [[52.259499, 14467.332031], [71.544342, 2115.358398], [71.778107, 2389.659912], [75.606552, 2263.997314], [76.03994, 2682.170654], [92.548599, 9117.258789], [92.555107, 6455.688965], [93.070061, 2469.486328], [95.085854, 2970.927246], [109.076393, 14190.890625], [115.619987, 2579.530518], [131.085007, 3416.333496], [133.10144, 2668.400635], [145.101379, 3301.081055], [149.10759, 3346.34375], [211.696609, 2576.451172], [297.231537, 2705.924805], [337.725311, 2826.465332], [395.308228, 15429.060547], [413.31485, 4445.859375], [426.345612, 17071.53125], [435.256226, 4239.800293], [470.33725, 314520.84375]], "ms2_explained_intensity": 0.1704}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.411000", "EXACTMASS": "540.404", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H52N4O3/c1-21(5-10-29(37)34-19-30(38)39)26-8-9-27-25-7-6-22-17-24(36(4)16-13-23-18-33-20-35-23)11-14-31(22,2)28(25)12-15-32(26,27)3/h18,20-22,24-28H,5-17,19H2,1-4H3,(H,33,35)(H,34,37)(H,38,39)/t21-,22-,24?,25+,26-,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358115", "EXTRACTSCAN": "1027", "SCANS": "687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "687", "FORMULA": "C32H52N4O3", "INCHIAUX": "ZTKXZQGOOQYLOK-UHQMMWHOSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-2800090000-d250b04d8ad1c3996a09"}, "peaks": [[50.261211, 327046.875], [60.15662, 4519516.0], [65.858963, 323476.09375], [67.054977, 379229.125], [68.049957, 659450.75], [75.348, 333875.71875], [76.03978, 902501.125], [79.054832, 559665.25], [81.070282, 1391982.25], [83.086067, 529709.375], [92.547943, 799639.5], [92.554176, 1278566.75], [93.070099, 1470775.75], [94.807373, 337025.78125], [95.085747, 1551250.875], [97.076424, 10066823.0], [105.070213, 769881.1875], [107.085632, 1222208.0], [109.076317, 34029988.0], [109.101509, 1151091.25], [118.560226, 346426.46875], [119.085327, 513058.78125], [121.101341, 1931539.375], [126.102608, 25735734.0], [131.085617, 608400.3125], [133.101028, 1226500.5], [133.438232, 395055.84375], [135.116684, 1677445.75], [145.101349, 784035.6875], [146.354568, 410197.1875], [147.117096, 962186.6875], [149.132263, 1134529.5], [159.116898, 872321.25], [161.132507, 841290.5625], [163.112213, 415528.34375], [163.14769, 613030.8125], [171.116577, 470740.59375], [173.132507, 353037.78125], [174.259506, 402560.84375], [177.127579, 1425268.5], [187.147827, 645175.6875], [213.165024, 487940.84375], [284.463531, 397752.75], [289.853668, 379300.0625], [425.543243, 382367.0], [541.410461, 82516456.0]], "ms2_explained_intensity": 0.5039}, {"metadata": {"COMPOUND_NAME": "methylhistidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.401000", "EXACTMASS": "584.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O5/c1-20(5-10-29(38)35-18-30(39)40)25-8-9-26-24-7-6-21-15-22(11-13-32(21,2)27(24)12-14-33(25,26)3)36-28(31(41)42)16-23-17-34-19-37(23)4/h17,19-22,24-28,36H,5-16,18H2,1-4H3,(H,35,38)(H,39,40)(H,41,42)/t20-,21-,22?,24+,25-,26+,27+,28+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358116", "EXTRACTSCAN": "1028", "SCANS": "688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "688", "FORMULA": "C33H52N4O5", "INCHIAUX": "FAJWNMPBURDJFJ-QPILKFCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-007a-4900060000-17d7a810aa299af7fe22"}, "peaks": [[50.6418, 66822.695312], [50.651291, 65745.65625], [50.784409, 68462.984375], [51.81963, 84095.117188], [54.03458, 82016.859375], [54.943501, 66028.0], [55.352821, 59525.464844], [56.050369, 153923.40625], [60.156429, 176619.546875], [65.040688, 229978.78125], [65.044441, 1873263.375], [67.054863, 76500.34375], [67.260643, 79358.242188], [68.050117, 242950.171875], [70.065643, 219039.25], [76.039833, 341682.8125], [76.256447, 80298.046875], [79.054611, 108350.765625], [81.070518, 199472.546875], [82.065399, 126238.4375], [83.056099, 151149.65625], [83.060944, 2398802.25], [84.069527, 77914.960938], [92.546967, 142541.515625], [92.55323, 411130.90625], [93.070236, 169831.578125], [95.060806, 573054.3125], [95.085869, 242002.65625], [96.062286, 106154.109375], [96.068611, 4517689.5], [96.074898, 153086.0], [97.076431, 15741441.0], [100.420242, 63855.324219], [105.050339, 74170.421875], [105.070007, 194455.828125], [107.060539, 112243.914062], [107.085854, 354361.21875], [109.076279, 10529755.0], [109.10141, 240698.9375], [110.071648, 1294785.5], [117.803383, 81431.054688], [119.085983, 194196.078125], [121.101402, 343937.0], [123.055283, 178660.125], [124.086983, 11547969.0], [125.070717, 484328.71875], [125.094856, 1375412.625], [126.102577, 7900893.0], [127.457314, 82537.789062], [133.10112, 186716.65625], [135.055542, 392286.84375], [135.116882, 464179.78125], [141.06575, 293017.59375], [141.292984, 76335.484375], [141.362778, 76442.523438], [145.101257, 160313.75], [146.346786, 97936.5], [147.116516, 242483.71875], [149.13295, 346669.40625], [152.082123, 96120.789062], [153.055496, 66768.34375], [153.065674, 4439222.5], [157.101715, 83094.523438], [158.080841, 150741.265625], [159.116974, 337165.59375], [161.132233, 288899.65625], [163.111603, 117448.601562], [163.14772, 184553.4375], [170.080185, 125111.007812], [170.092163, 8363405.0], [173.132721, 108069.851562], [175.14769, 200139.890625], [177.126999, 410421.84375], [177.164062, 105045.992188], [186.249054, 86732.882812], [187.148026, 137295.859375], [189.163193, 121160.726562], [191.141342, 95461.671875], [201.164017, 160325.296875], [203.142471, 98963.664062], [203.180359, 188554.390625], [213.164017, 93072.125], [217.197205, 111262.90625], [227.178955, 118835.375], [231.174896, 97168.890625], [231.349136, 79234.359375], [252.159424, 134940.515625], [323.272888, 198979.9375], [341.283875, 290231.21875], [416.31546, 184449.328125], [445.342407, 765459.6875], [466.378204, 1013605.4375], [479.410767, 110573.851562], [489.333038, 150979.0625], [510.365143, 126931.84375], [517.893555, 90040.226562], [541.410278, 3484539.0], [541.494019, 131761.34375], [567.390686, 237681.375], [585.400146, 34972128.0], [586.406311, 230021.59375]], "ms2_explained_intensity": 0.678}, {"metadata": {"COMPOUND_NAME": "methylhistidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "585.401000", "EXACTMASS": "584.394", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H52N4O5/c1-20(5-10-29(38)35-18-30(39)40)25-8-9-26-24-7-6-21-15-22(11-13-32(21,2)27(24)12-14-33(25,26)3)36-28(31(41)42)16-23-17-34-19-37(23)4/h17,19-22,24-28,36H,5-16,18H2,1-4H3,(H,35,38)(H,39,40)(H,41,42)/t20-,21-,22?,24+,25-,26+,27+,28+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358117", "EXTRACTSCAN": "1029", "SCANS": "689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "689", "FORMULA": "C33H52N4O5", "INCHIAUX": "FAJWNMPBURDJFJ-QPILKFCGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-007a-5900060000-d56bdd9f39182cc5f5f8"}, "peaks": [[56.070889, 5769.938965], [65.044434, 74385.226562], [76.039879, 24996.291016], [81.07019, 15985.461914], [83.060966, 72898.523438], [83.086327, 7516.401855], [83.638474, 5339.079102], [85.123047, 5970.806152], [92.54953, 35859.132812], [93.070221, 12010.976562], [95.060692, 20781.470703], [95.086273, 15885.026367], [96.068588, 161980.171875], [96.073189, 3587.37085], [97.076447, 661136.5], [97.081284, 9194.244141], [97.083389, 6762.5625], [107.085617, 23083.474609], [109.068604, 8554.381836], [109.076302, 330934.9375], [109.084061, 9095.749023], [109.101273, 11586.115234], [110.071587, 49503.292969], [119.085831, 8529.891602], [121.101196, 23479.359375], [123.055153, 6300.632324], [123.116882, 8083.314941], [124.086998, 469556.65625], [125.070969, 23653.070312], [125.095078, 42629.707031], [126.102631, 226453.125], [127.458572, 6669.891113], [133.101166, 18915.652344], [133.442612, 6515.717773], [135.05484, 8534.300781], [135.116837, 28848.863281], [141.065659, 16092.078125], [145.100769, 6682.249023], [147.116623, 16458.578125], [149.132431, 22760.548828], [152.590729, 5780.974121], [153.065765, 173775.375], [158.081009, 6961.666992], [159.116791, 17198.636719], [161.131989, 14127.195312], [163.147797, 9463.651367], [170.092194, 369604.8125], [173.13295, 12364.912109], [177.127441, 17347.048828], [186.431381, 6238.756836], [187.148529, 7496.95752], [199.148453, 8463.374023], [201.164032, 10423.549805], [202.085617, 7874.28125], [213.163239, 7899.753418], [316.098541, 7625.054688], [323.273773, 17569.707031], [341.283997, 6724.634277], [403.384766, 6859.976562], [409.257751, 7429.266602], [423.090637, 6971.575195], [445.342712, 14402.365234], [466.379303, 41902.003906], [479.40863, 7326.800781], [484.66333, 7631.774902], [510.366119, 18628.019531], [541.411072, 86201.59375], [585.400635, 1334956.25]], "ms2_explained_intensity": 0.6776}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.361000", "EXACTMASS": "506.354", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C29H50N2O3S/c1-19(5-10-26(32)31-18-27(33)34)23-8-9-24-22-7-6-20-17-21(30-15-16-35-4)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,30H,5-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358118", "EXTRACTSCAN": "1030", "SCANS": "690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "690", "FORMULA": "C29H50N2O3S", "INCHIAUX": "ZTOQINYSKGGCMJ-PQTIYLFISA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-0a6r-7510090000-b9a8420668153e80d5e2"}, "peaks": [[55.055012, 54895.308594], [56.37035, 158214.84375], [56.373421, 975697.3125], [59.348999, 25801.298828], [59.443279, 29302.179688], [60.00351, 34432.089844], [67.055, 164472.15625], [67.058113, 26698.027344], [69.070633, 84113.203125], [75.018204, 58351.9375], [75.026947, 11631065.0], [76.035637, 32271.689453], [76.039963, 657332.0625], [79.054802, 129319.117188], [81.070473, 575140.1875], [83.086113, 213003.140625], [85.064934, 38625.035156], [91.054703, 115185.585938], [92.053421, 389287.15625], [92.548363, 64845.476562], [92.554359, 90995.664062], [93.07029, 409180.65625], [95.085907, 651846.875], [95.091476, 62958.203125], [105.070183, 276367.625], [107.085747, 745561.1875], [109.101357, 524571.0], [111.080711, 44639.433594], [112.07618, 85305.210938], [119.085861, 376523.625], [121.10128, 659452.375], [123.080437, 106004.304688], [123.116783, 183698.671875], [126.837486, 48920.054688], [129.069916, 39611.285156], [131.08548, 194164.09375], [133.101013, 571087.0625], [135.116684, 908362.125], [137.096176, 35443.683594], [137.132004, 43406.449219], [138.091644, 56028.222656], [143.085434, 90781.398438], [145.100937, 442885.59375], [147.116577, 549693.75], [149.096313, 100774.539062], [149.132324, 591291.9375], [151.111771, 148538.671875], [157.100357, 153270.734375], [158.081161, 214138.1875], [159.116714, 580658.25], [161.132248, 455838.34375], [163.111267, 233000.359375], [163.147659, 388120.6875], [165.127548, 81552.257812], [171.116592, 113741.757812], [172.096252, 78599.5625], [173.131912, 231622.625], [175.112839, 60806.875], [175.14798, 261503.90625], [177.127075, 644476.875], [177.163162, 158885.890625], [183.115158, 36741.476562], [184.096222, 37077.929688], [185.131821, 77348.71875], [186.112564, 42949.082031], [187.147446, 301138.875], [189.126984, 52268.402344], [189.163208, 261073.703125], [191.142792, 199684.765625], [199.1483, 148241.09375], [201.163406, 184914.390625], [203.14325, 57851.957031], [203.179398, 183577.6875], [205.159012, 114704.09375], [212.129578, 40706.28125], [213.163467, 282485.625], [215.178574, 160011.125], [216.201324, 33383.84375], [217.159058, 68368.515625], [217.195267, 103493.28125], [219.174454, 53572.3125], [226.143112, 59660.507812], [227.178741, 203079.65625], [229.194382, 62923.878906], [231.174576, 116218.195312], [231.21106, 58894.820312], [239.180191, 47792.144531], [240.15921, 51923.023438], [241.194702, 210630.953125], [243.21022, 50538.835938], [245.190048, 63203.839844], [252.159348, 72461.140625], [254.175858, 67553.46875], [259.205963, 71545.515625], [266.173187, 46250.464844], [267.210327, 50619.929688], [277.654419, 32357.703125], [306.210114, 44530.851562], [323.272003, 534866.25], [341.282257, 436989.3125], [403.456512, 39578.34375], [416.315399, 246305.453125], [489.353424, 56720.496094], [507.360748, 19355628.0], [507.51416, 104795.703125], [508.36853, 41963.535156]], "ms2_explained_intensity": 0.5775}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.361000", "EXACTMASS": "506.354", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C29H50N2O3S/c1-19(5-10-26(32)31-18-27(33)34)23-8-9-24-22-7-6-20-17-21(30-15-16-35-4)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,30H,5-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358119", "EXTRACTSCAN": "1031", "SCANS": "691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "691", "FORMULA": "C29H50N2O3S", "INCHIAUX": "ZTOQINYSKGGCMJ-PQTIYLFISA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-000i-2925020000-9edc5e0398d655acb523"}, "peaks": [[50.204781, 16583.017578], [54.373821, 36716.546875], [55.054901, 58483.398438], [56.373131, 158993.375], [65.00164, 18509.201172], [67.054932, 98492.726562], [69.070412, 58340.003906], [72.045128, 222349.03125], [74.097153, 356103.125], [76.021729, 24558.035156], [76.039703, 51334.484375], [78.784439, 19940.841797], [79.054443, 72285.484375], [80.13324, 18804.017578], [81.070427, 298094.875], [83.049767, 19978.691406], [83.086151, 135563.9375], [83.787163, 19209.767578], [85.065208, 23484.003906], [91.054527, 37210.671875], [92.550087, 138834.515625], [93.070412, 258345.96875], [95.080353, 27125.220703], [95.085953, 424193.25], [96.583389, 26006.431641], [97.101372, 57173.738281], [100.076149, 129802.90625], [105.000397, 28981.326172], [105.07019, 200204.328125], [107.079193, 30131.128906], [107.085777, 386163.34375], [109.064987, 32099.238281], [109.101471, 360256.75], [109.709267, 22100.746094], [111.080276, 34683.652344], [111.116623, 23643.164062], [114.091362, 78522.101562], [119.08564, 224907.671875], [121.093208, 33372.039062], [121.101257, 523801.1875], [122.027008, 254383.15625], [123.080177, 22597.642578], [123.116867, 133972.109375], [128.097626, 29340.167969], [128.10701, 723111.625], [131.08493, 67876.84375], [133.10112, 272780.59375], [135.080505, 24708.75], [135.11676, 645401.25], [137.096298, 22077.070312], [137.132233, 47722.023438], [137.253235, 21137.050781], [142.122604, 401720.375], [143.085068, 57073.996094], [145.101105, 189384.359375], [147.116806, 286220.5625], [149.095856, 45721.292969], [149.13237, 503099.0], [149.144272, 40580.445312], [151.111176, 65550.054688], [154.122543, 101327.414062], [154.254059, 19755.701172], [156.137985, 227450.515625], [157.100784, 80582.5625], [158.080017, 28635.857422], [159.116684, 318905.625], [161.096252, 33248.730469], [161.13205, 281271.0], [163.111267, 136023.015625], [163.147858, 286145.46875], [165.126587, 30827.226562], [168.138107, 117760.007812], [170.153687, 110082.625], [171.116333, 84239.015625], [173.132172, 136343.78125], [175.111313, 23035.476562], [175.147644, 216748.71875], [177.127213, 423733.21875], [177.163101, 116658.734375], [180.138046, 58302.738281], [182.153931, 156708.78125], [183.117569, 21728.851562], [184.169174, 96672.054688], [185.13208, 66612.875], [187.147842, 146085.21875], [189.127747, 26285.771484], [189.163269, 236837.390625], [191.143204, 122191.59375], [191.179886, 30323.429688], [194.153717, 75912.195312], [196.169479, 235890.640625], [198.18515, 44837.878906], [199.147766, 117739.820312], [201.163635, 111603.28125], [203.143661, 24226.523438], [203.179459, 187439.234375], [205.158585, 67760.640625], [208.169342, 159898.234375], [210.185104, 232472.71875], [211.148758, 25894.960938], [213.164185, 153020.359375], [215.179199, 64947.453125], [217.159668, 49981.25], [217.194595, 107735.984375], [220.169937, 25298.777344], [222.185074, 289098.40625], [224.200287, 193376.34375], [225.164658, 23477.515625], [227.179199, 114461.710938], [229.193832, 33592.296875], [231.173721, 85611.0625], [231.210678, 45226.019531], [233.188766, 21818.923828], [236.201004, 130085.78125], [237.856827, 20923.117188], [238.216217, 64622.371094], [241.194748, 98864.953125], [243.209869, 50434.613281], [245.189407, 48626.308594], [245.227188, 39077.679688], [245.539368, 22023.394531], [250.215881, 152015.5], [252.232239, 57005.160156], [262.215973, 50938.351562], [264.231415, 85139.640625], [266.247528, 25462.017578], [267.210968, 32569.693359], [276.232239, 93052.78125], [278.247467, 62717.945312], [281.225311, 28436.496094], [290.249298, 103647.125], [292.263, 26906.990234], [299.272858, 54030.742188], [304.262695, 126475.695312], [305.225342, 63205.890625], [318.280518, 23024.349609], [323.235992, 90454.726562], [323.272827, 397370.46875], [341.24649, 37649.757812], [341.283569, 350405.375], [368.331573, 30481.328125], [386.341064, 5017947.0], [396.32724, 124050.421875], [398.27063, 23908.378906], [414.337036, 181860.046875], [416.279602, 55010.867188], [433.298309, 24678.703125], [461.354431, 52616.175781], [471.3591, 28529.146484], [489.368042, 653084.125], [507.360809, 2832014.25]], "ms2_explained_intensity": 0.8123}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.361000", "EXACTMASS": "506.354", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C29H50N2O3S/c1-19(5-10-26(32)31-18-27(33)34)23-8-9-24-22-7-6-20-17-21(30-15-16-35-4)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,30H,5-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358120", "EXTRACTSCAN": "1032", "SCANS": "692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "692", "FORMULA": "C29H50N2O3S", "INCHIAUX": "ZTOQINYSKGGCMJ-PQTIYLFISA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-0a6r-8711090000-d8e707c695a06b2840e0"}, "peaks": [[56.36882, 43568.316406], [56.370361, 98431.367188], [56.373299, 491427.34375], [67.054993, 124112.351562], [69.070717, 50298.496094], [75.027, 5343358.0], [75.030777, 61666.820312], [75.032158, 46639.09375], [76.03688, 38942.777344], [76.040031, 456517.75], [80.498596, 46998.929688], [81.070488, 363283.625], [83.086052, 90899.75], [85.337761, 59479.039062], [91.054832, 64326.3125], [92.053322, 379487.96875], [92.553497, 267343.875], [93.070259, 278510.78125], [95.086067, 415965.9375], [95.821281, 48565.585938], [97.101608, 53162.273438], [105.070152, 204318.296875], [107.085823, 436503.03125], [109.101723, 371801.8125], [111.08046, 71215.523438], [112.068489, 49537.578125], [119.078773, 49432.484375], [119.08522, 259916.65625], [119.313377, 53614.777344], [121.101402, 562717.375], [123.080299, 58722.382812], [123.116531, 70884.992188], [125.926422, 50020.769531], [131.085754, 120897.820312], [133.100998, 306656.28125], [135.116669, 692031.5], [137.095627, 64785.089844], [140.061783, 55083.855469], [145.101349, 255806.296875], [147.116913, 283272.9375], [149.132065, 423328.03125], [150.284698, 45988.242188], [151.111465, 84128.523438], [157.101135, 127731.898438], [158.081146, 215459.578125], [159.116974, 322843.03125], [161.132156, 237746.09375], [163.111877, 159853.5], [163.14798, 235561.3125], [165.126511, 65614.945312], [171.117294, 133486.390625], [172.097076, 64779.902344], [173.132431, 193020.15625], [175.147659, 135478.703125], [177.127701, 367842.15625], [177.163544, 86755.507812], [182.054092, 52935.917969], [185.132446, 91500.203125], [187.147827, 148104.546875], [189.127518, 59310.175781], [189.163635, 185087.484375], [191.143326, 147933.484375], [199.148743, 108683.117188], [201.163406, 120401.984375], [203.179749, 118371.734375], [205.158768, 68338.265625], [213.164337, 282454.5], [215.179352, 76488.859375], [217.194992, 104851.296875], [219.173935, 73416.53125], [227.179108, 222704.375], [229.194992, 70287.617188], [231.174072, 103665.960938], [241.194397, 137751.359375], [245.19014, 97324.5], [252.159378, 112962.3125], [267.210815, 59187.460938], [280.135376, 54200.167969], [320.760193, 62561.351562], [323.272797, 581910.9375], [334.243317, 51667.671875], [336.250916, 50207.652344], [341.283417, 460928.75], [416.315155, 412908.9375], [507.361084, 9280013.0], [508.366211, 90111.21875]], "ms2_explained_intensity": 0.6105}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.366000", "EXACTMASS": "506.354", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C29H50N2O3S/c1-19(5-10-26(32)31-18-27(33)34)23-8-9-24-22-7-6-20-17-21(30-15-16-35-4)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,30H,5-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358121", "EXTRACTSCAN": "1033", "SCANS": "693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "693", "FORMULA": "C29H50N2O3S", "INCHIAUX": "ZTOQINYSKGGCMJ-PQTIYLFISA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-059i-2924110000-c2c2df8d438d7f365996"}, "peaks": [[54.98951, 2769.748291], [55.055031, 7911.966309], [56.373299, 11695.37793], [58.029449, 4754.19873], [58.995739, 3706.117188], [66.953949, 3035.264893], [67.054947, 19855.087891], [69.070534, 7238.508301], [71.943947, 3097.014648], [72.044983, 15105.469727], [73.029182, 4435.167969], [74.096901, 5110.012207], [76.022003, 11618.09668], [76.040001, 42525.855469], [79.018341, 7032.812012], [79.054771, 18630.117188], [81.066032, 5079.0625], [81.07048, 61786.734375], [82.727257, 3072.925537], [83.08609, 21930.746094], [85.065262, 7976.970703], [85.373619, 3285.849121], [86.989853, 3711.188965], [90.03759, 6047.733887], [91.054749, 16189.858398], [91.059608, 3486.403809], [92.553177, 24367.050781], [93.070374, 56820.164062], [95.049377, 3766.060791], [95.08596, 92918.59375], [95.569504, 3481.567627], [97.101318, 6208.549316], [100.075996, 11341.384766], [102.055382, 23852.164062], [104.070839, 9495.609375], [105.000717, 9687.088867], [105.070213, 38946.074219], [107.085777, 88974.554688], [109.065018, 7030.390625], [109.101418, 66640.976562], [111.08046, 8884.222656], [112.075607, 4150.189941], [114.091431, 21266.984375], [117.069992, 4095.581299], [119.085777, 38989.117188], [121.064201, 5105.572266], [121.10128, 100492.828125], [121.110207, 4848.911133], [122.027138, 104723.023438], [123.080513, 11375.040039], [123.116913, 23524.021484], [125.059113, 4264.126465], [125.09623, 7119.476562], [127.384811, 3417.566895], [128.034393, 16617.541016], [128.10701, 83456.984375], [129.06987, 4289.462891], [130.049606, 10412.828125], [131.08522, 22836.445312], [133.101074, 62318.789062], [135.080261, 7007.587402], [135.11673, 109008.609375], [136.042435, 12256.493164], [137.059402, 3350.476074], [137.096024, 10385.112305], [137.132217, 5462.705078], [140.106812, 4772.793945], [142.122559, 41296.0], [143.085236, 13730.446289], [145.101059, 48448.613281], [147.0793, 3686.35083], [147.116653, 64499.617188], [149.095871, 12101.81543], [149.132339, 91177.0], [151.111542, 13003.952148], [151.148041, 6610.888672], [152.911179, 3431.548096], [154.122681, 11587.683594], [156.138321, 29807.431641], [157.100937, 27208.912109], [158.080429, 7992.681152], [159.116653, 56595.800781], [161.132233, 52402.019531], [163.111664, 31706.914062], [163.148117, 47884.789062], [165.126434, 6616.587891], [166.204559, 3213.530762], [167.008514, 7182.027832], [168.100937, 3841.844971], [168.138321, 11139.111328], [169.101074, 9123.000977], [170.153534, 11122.709961], [171.116257, 20178.388672], [173.132278, 34221.109375], [174.07608, 23015.470703], [175.111145, 11200.350586], [175.148407, 28501.660156], [177.127106, 82862.484375], [177.163376, 21594.779297], [180.13707, 6033.245117], [182.154022, 15723.980469], [183.116287, 4164.202148], [184.16951, 7514.617676], [185.132126, 25582.902344], [187.148163, 30204.816406], [189.126694, 4733.832031], [189.163559, 39618.8125], [191.143051, 31773.068359], [191.179153, 4910.819336], [194.153778, 10023.249023], [195.116608, 5414.56543], [196.169662, 28035.994141], [197.132538, 11927.685547], [199.148178, 14662.367188], [201.126785, 4943.808594], [201.164368, 16584.064453], [203.142899, 11920.388672], [203.179092, 26350.644531], [205.158173, 10876.154297], [208.168991, 26018.431641], [209.131836, 8956.731445], [210.185547, 24965.162109], [211.034668, 24862.646484], [211.147598, 11909.794922], [213.163239, 36564.351562], [214.168762, 3756.986816], [215.142868, 5436.768555], [215.179077, 12532.844727], [217.158417, 7705.70752], [217.194366, 22031.425781], [219.173447, 4905.279785], [220.075012, 3499.660156], [222.18454, 31923.478516], [223.148376, 5855.537109], [224.199829, 17385.271484], [227.178909, 24606.574219], [229.194321, 8175.234375], [231.173737, 15823.897461], [231.210251, 5698.385742], [234.184769, 3809.861572], [236.200104, 15396.307617], [238.215897, 8578.977539], [239.178619, 3933.090332], [241.19426, 13762.277344], [243.209427, 5359.544434], [245.189819, 11053.03418], [245.225098, 7124.98877], [250.215637, 14866.052734], [252.231766, 5331.955078], [259.203888, 4623.47998], [262.216034, 6435.772949], [264.231415, 11367.331055], [265.194031, 6429.472168], [267.175079, 3193.049316], [267.209869, 21992.689453], [276.231415, 11863.24707], [278.24649, 9515.040039], [281.189911, 3906.073486], [281.227234, 7318.560547], [283.204803, 8276.506836], [285.220154, 18375.923828], [290.246399, 17453.203125], [291.208771, 8996.953125], [297.255981, 6319.282227], [299.271942, 8187.596191], [304.263275, 6823.21875], [305.224915, 5882.147461], [309.220703, 25117.794922], [323.236267, 10840.162109], [323.272522, 70048.976562], [325.256805, 4448.943848], [327.230957, 27540.775391], [333.220856, 11713.055664], [341.243378, 5880.730469], [341.283356, 80716.875], [342.243591, 3606.33374], [351.231995, 30906.847656], [360.253815, 9901.010742], [368.25473, 5991.806641], [368.294373, 5660.385742], [369.241455, 87566.546875], [372.3255, 86842.914062], [384.251312, 8014.004395], [386.34137, 436242.1875], [387.251251, 5730.702637], [397.270813, 5079.731934], [398.267242, 5196.289062], [400.281921, 8867.087891], [402.263336, 25618.767578], [408.25351, 10150.419922], [415.279846, 5639.593262], [417.309479, 7278.679688], [422.398895, 3890.568359], [426.263245, 22577.798828], [443.285828, 10570.056641], [444.27298, 82543.953125], [446.323792, 4131.118164], [448.304352, 8373.535156], [454.291901, 7516.561035], [461.295837, 8425.453125], [466.372925, 13157.325195], [472.302887, 14015.314453], [489.388428, 6112.268066], [507.3638, 234659.84375], [515.733215, 3734.516602]], "ms2_explained_intensity": 0.9006}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "546.426000", "EXACTMASS": "545.419", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C32H55N3O4/c1-21(7-12-29(37)35-20-30(38)39)26-10-11-27-25-9-8-23-19-24(34-18-6-5-17-33-22(2)36)13-15-31(23,3)28(25)14-16-32(26,27)4/h21,23-28,34H,5-20H2,1-4H3,(H,33,36)(H,35,37)(H,38,39)/t21-,23-,24?,25+,26-,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358122", "EXTRACTSCAN": "1034", "SCANS": "694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "694", "FORMULA": "C32H55N3O4", "INCHIAUX": "DYRWFSLRWXXCFY-SLAXXDHLSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-0002-2900080000-5b87ef5949662958d867"}, "peaks": [[55.05497, 56688.902344], [60.710541, 75254.71875], [60.71389, 714821.25], [67.054832, 97475.289062], [69.070679, 41149.875], [70.578621, 36900.90625], [71.407448, 34606.203125], [72.045128, 298948.34375], [72.081482, 675234.5625], [75.962402, 36723.261719], [76.040039, 422022.21875], [79.054733, 47730.535156], [79.814728, 42654.972656], [80.268784, 37605.164062], [81.070457, 297719.8125], [83.086021, 90316.429688], [91.054466, 78124.726562], [92.550217, 265890.40625], [93.070511, 265965.25], [95.085876, 348339.4375], [97.101486, 53512.664062], [102.695297, 38896.484375], [105.070068, 215799.875], [107.085716, 474156.8125], [107.141777, 41021.363281], [109.065163, 46992.570312], [109.101593, 351674.96875], [111.080643, 68162.242188], [112.075729, 52943.574219], [114.091568, 5064025.0], [119.085823, 291633.46875], [121.101379, 366855.40625], [123.11676, 61170.761719], [131.085602, 148282.328125], [131.117844, 3530666.75], [133.100906, 313169.375], [135.11676, 470993.5625], [143.085876, 56021.453125], [145.101181, 184576.375], [147.116791, 289275.40625], [149.132233, 287637.875], [157.101242, 83513.804688], [158.08078, 112552.757812], [159.11676, 287311.5], [161.132477, 257151.28125], [163.111618, 125444.757812], [163.148056, 278907.03125], [165.126816, 52172.570312], [167.173538, 46101.3125], [171.116653, 42464.898438], [173.132385, 116854.679688], [175.148499, 120781.421875], [177.127518, 380131.84375], [177.163086, 83913.648438], [185.132812, 72769.828125], [187.147903, 130115.351562], [189.164139, 73500.171875], [191.14299, 117709.679688], [194.421066, 47949.78125], [199.148239, 88667.03125], [201.163559, 117027.851562], [203.179825, 106177.765625], [205.159012, 62090.273438], [213.163208, 184564.53125], [215.179474, 64304.566406], [217.194916, 62716.550781], [219.791672, 47884.164062], [227.179779, 127421.65625], [227.666, 46680.46875], [231.173859, 87284.039062], [241.193649, 70613.78125], [323.272522, 210937.09375], [341.283936, 190744.875], [386.72406, 43574.875], [418.302429, 46289.3125], [431.325867, 61217.363281], [546.425903, 13317248.0], [546.596558, 72756.3125]], "ms2_explained_intensity": 0.5462}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "546.427000", "EXACTMASS": "545.419", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1", "INCHI": "InChI=1S/C32H55N3O4/c1-21(7-12-29(37)35-20-30(38)39)26-10-11-27-25-9-8-23-19-24(34-18-6-5-17-33-22(2)36)13-15-31(23,3)28(25)14-16-32(26,27)4/h21,23-28,34H,5-20H2,1-4H3,(H,33,36)(H,35,37)(H,38,39)/t21-,23-,24?,25+,26-,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358123", "EXTRACTSCAN": "1035", "SCANS": "695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "695", "FORMULA": "C32H55N3O4", "INCHIAUX": "DYRWFSLRWXXCFY-SLAXXDHLSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C]", "SPLASH": "splash10-0002-3800090000-4608a63c5b7b3431c105"}, "peaks": [[52.424019, 11388.474609], [55.054981, 23210.880859], [55.640091, 17635.222656], [56.895748, 13313.978516], [60.710529, 37488.324219], [60.713871, 152471.9375], [65.06456, 15536.292969], [65.311493, 15350.77832], [66.592293, 13220.205078], [67.054932, 18273.357422], [69.070351, 13625.285156], [72.044991, 37555.546875], [72.081421, 113774.140625], [76.030884, 13628.564453], [76.039993, 112231.375], [80.521217, 14188.107422], [81.070419, 52565.957031], [83.085861, 15819.225586], [84.081322, 39644.15625], [91.054916, 28337.767578], [91.197929, 15220.089844], [92.550903, 110029.195312], [93.070351, 65981.195312], [95.086037, 99520.210938], [105.070297, 38249.886719], [107.085854, 85955.625], [109.065018, 14817.706055], [109.101486, 67277.867188], [114.083488, 38095.730469], [114.091583, 852833.0], [119.085716, 46618.480469], [121.101257, 94222.289062], [130.086395, 57599.457031], [131.08577, 18080.324219], [131.110123, 9494.083984], [131.117859, 566559.625], [133.101227, 78949.53125], [135.11647, 87004.78125], [145.101028, 44936.695312], [145.825562, 13866.9375], [147.116959, 68773.539062], [149.13237, 78275.992188], [157.101486, 19592.623047], [158.080215, 22115.558594], [159.116852, 47449.03125], [161.132156, 47477.996094], [163.111099, 35128.125], [163.14801, 46993.21875], [173.132248, 31660.740234], [177.127991, 77243.515625], [179.144516, 18682.177734], [181.254639, 19683.039062], [185.131561, 16453.939453], [187.14827, 37926.324219], [189.163406, 36769.878906], [201.16423, 27165.576172], [203.180313, 25825.255859], [213.163773, 36499.277344], [217.195969, 14709.041016], [227.179138, 21770.984375], [270.562134, 16425.175781], [306.954468, 19818.810547], [323.273376, 45452.488281], [341.147583, 18691.101562], [341.283508, 50095.636719], [417.32132, 20966.511719], [448.132965, 18131.619141], [471.286591, 49322.269531], [546.426147, 2731950.5], [547.427551, 43064.355469], [550.582947, 18607.4375]], "ms2_explained_intensity": 0.5138}, {"metadata": {"COMPOUND_NAME": "proanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.384000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O4/c1-19(5-10-26(33)31-18-27(34)35)23-8-9-24-22-7-6-20-17-21(30-15-4-16-32)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,30,32H,4-18H2,1-3H3,(H,31,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358124", "EXTRACTSCAN": "1036", "SCANS": "696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "696", "FORMULA": "C29H50N2O4", "INCHIAUX": "WECSVXDWZROWQS-PQTIYLFISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0006-4510900000-c5d1c43263f92d0587da"}, "peaks": [[51.46788, 40490.066406], [54.59808, 556202.75], [58.066029, 384755.78125], [60.075539, 52601.195312], [67.054893, 114663.3125], [69.484627, 60646.0], [70.967934, 54685.148438], [73.889778, 51585.210938], [76.039917, 468075.0], [76.072067, 75791.804688], [76.076347, 1132970.625], [79.054657, 103931.085938], [81.070557, 314705.21875], [83.086143, 129180.9375], [91.054382, 90620.171875], [92.550369, 381615.40625], [93.070549, 281175.25], [95.085876, 432796.03125], [97.276039, 52442.171875], [98.862267, 53156.023438], [105.070198, 164566.15625], [107.085777, 495045.75], [109.10157, 352531.0], [119.000137, 53287.648438], [119.085739, 193366.96875], [121.101082, 451356.03125], [123.116913, 105914.820312], [131.085632, 156691.140625], [133.101135, 331280.75], [135.100403, 66546.773438], [135.116867, 604114.625], [142.474609, 56000.089844], [145.101212, 201993.875], [147.116653, 339630.09375], [149.132339, 483023.78125], [151.112106, 98155.460938], [157.10112, 93206.070312], [158.080917, 171522.859375], [159.116653, 328662.3125], [161.132187, 321003.5], [163.111465, 174310.609375], [163.148285, 244134.609375], [167.330643, 64078.902344], [173.132553, 220922.171875], [175.148529, 184547.75], [176.44931, 58917.980469], [177.126907, 438089.5625], [177.163147, 132977.125], [185.132812, 131772.46875], [187.148209, 140775.546875], [189.164124, 196846.078125], [191.142044, 99385.226562], [198.572693, 59302.773438], [201.164017, 106677.335938], [203.178757, 86734.632812], [213.163269, 212015.171875], [215.17923, 115937.140625], [217.19606, 67810.875], [227.178757, 115533.515625], [231.17424, 90587.664062], [233.18898, 59397.839844], [240.159424, 79838.59375], [241.195343, 91312.125], [243.211716, 78696.34375], [245.18898, 90916.554688], [250.760147, 68077.5625], [267.209534, 66067.53125], [323.272095, 255877.640625], [329.717316, 59281.699219], [341.283569, 275597.90625], [370.722748, 57741.175781], [416.316528, 159044.765625], [445.305847, 80880.109375], [459.916504, 65577.429688], [491.384125, 10517033.0]], "ms2_explained_intensity": 0.4378}, {"metadata": {"COMPOUND_NAME": "proanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.384000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H50N2O4/c1-19(5-10-26(33)31-18-27(34)35)23-8-9-24-22-7-6-20-17-21(30-15-4-16-32)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,30,32H,4-18H2,1-3H3,(H,31,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358125", "EXTRACTSCAN": "1037", "SCANS": "697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "697", "FORMULA": "C29H50N2O4", "INCHIAUX": "WECSVXDWZROWQS-PQTIYLFISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0006-4810900000-d0a48ef832c2d9215fdc"}, "peaks": [[52.596649, 9199.613281], [54.591991, 29733.441406], [54.594028, 13023.164062], [54.5952, 20047.988281], [54.598061, 173580.828125], [54.70314, 10999.649414], [55.055069, 13326.082031], [58.065979, 197314.4375], [58.64085, 8880.748047], [67.054863, 33127.472656], [69.070549, 20816.291016], [76.040024, 233322.375], [76.076393, 183053.234375], [78.037514, 15092.532227], [79.054749, 37296.992188], [81.066063, 11099.71875], [81.070503, 126185.445312], [83.085953, 33343.796875], [85.065292, 21046.25], [91.054733, 32526.650391], [92.550858, 66440.546875], [93.070328, 101478.195312], [95.085983, 147953.46875], [105.069939, 73999.023438], [107.085838, 162344.59375], [109.065033, 20834.074219], [109.101517, 101896.789062], [111.080711, 13267.620117], [112.076027, 24728.390625], [112.652962, 9294.53125], [114.091667, 14582.947266], [119.085793, 96251.101562], [121.101379, 166108.75], [122.843826, 11939.110352], [123.080551, 16399.347656], [123.11689, 27818.644531], [125.095871, 18764.101562], [131.085693, 45689.214844], [133.101196, 136887.5625], [135.11676, 192576.875], [137.096069, 19281.3125], [138.091293, 13936.62793], [138.993668, 10514.084961], [140.503754, 10367.099609], [143.085052, 13934.985352], [145.101379, 87888.679688], [147.11676, 130341.4375], [149.095657, 13858.507812], [149.132553, 140478.453125], [151.111435, 23215.003906], [156.065063, 19021.330078], [157.101059, 43238.0625], [158.068741, 17358.939453], [158.081055, 219787.75], [159.116653, 134551.734375], [161.132233, 113061.078125], [163.111588, 68606.492188], [163.148239, 77439.289062], [165.126633, 17620.388672], [169.101837, 14055.099609], [171.116669, 35396.214844], [172.096207, 26338.462891], [173.132156, 66284.617188], [175.111359, 23724.683594], [175.14801, 79541.164062], [177.127304, 162009.265625], [177.163254, 47791.480469], [179.143127, 20644.25], [184.096893, 13120.030273], [185.132431, 38103.667969], [187.147705, 74010.367188], [189.128036, 20401.265625], [189.163483, 63012.566406], [191.142639, 40191.800781], [197.132935, 15965.140625], [199.147949, 44737.632812], [201.163773, 49506.101562], [203.1427, 18284.566406], [203.179718, 50029.550781], [205.158691, 29161.269531], [211.147293, 24683.285156], [212.128891, 10639.9375], [213.163498, 62672.683594], [215.179169, 56222.128906], [217.158493, 14188.857422], [217.19519, 18189.808594], [224.127686, 11296.575195], [226.142624, 22098.613281], [227.179337, 60599.652344], [229.159698, 15960.103516], [229.194427, 25425.199219], [231.173782, 34756.714844], [231.210434, 11788.332031], [238.14328, 14735.53125], [239.17897, 13572.287109], [240.158035, 18478.308594], [241.194321, 48391.433594], [245.18988, 21657.949219], [252.159058, 18353.107422], [253.195251, 12064.898438], [257.187622, 12069.796875], [267.210266, 15017.239258], [281.225128, 12097.785156], [321.255981, 13139.538086], [323.27298, 171860.328125], [339.267365, 24212.201172], [341.283295, 121352.820312], [342.182831, 10819.863281], [398.34256, 22895.658203], [414.299866, 11785.510742], [416.313507, 118867.421875], [416.358978, 10933.379883], [431.322845, 14875.761719], [450.302277, 13291.612305], [473.373962, 173276.984375], [491.388245, 3033281.75], [491.528046, 29378.564453], [492.384216, 12696.302734]], "ms2_explained_intensity": 0.5756}, {"metadata": {"COMPOUND_NAME": "Putrescine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "504.416000", "EXACTMASS": "503.409", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53N3O3/c1-20(6-11-27(34)33-19-28(35)36)24-9-10-25-23-8-7-21-18-22(32-17-5-4-16-31)12-14-29(21,2)26(23)13-15-30(24,25)3/h20-26,32H,4-19,31H2,1-3H3,(H,33,34)(H,35,36)/t20-,21-,22?,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358126", "EXTRACTSCAN": "1038", "SCANS": "698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "698", "FORMULA": "C30H53N3O3", "INCHIAUX": "GSZOVGMFHIJRBZ-PXUBYXIISA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0a4i-5710190000-3a8137fb46eaf10737f0"}, "peaks": [[55.05497, 265193.9375], [56.15453, 388269.90625], [56.157589, 2772224.0], [57.070541, 128698.820312], [62.02219, 76608.195312], [67.055077, 474274.3125], [69.070587, 178753.96875], [70.06575, 102232.039062], [70.457207, 84867.5], [72.081413, 852466.75], [73.084908, 136433.578125], [76.035568, 130749.546875], [76.03997, 2781928.25], [77.043358, 158815.34375], [79.054771, 431655.9375], [80.057953, 109047.789062], [81.070396, 1375495.625], [82.073761, 429133.4375], [83.086113, 490738.8125], [83.963463, 83267.414062], [85.065231, 340241.96875], [89.107841, 12777954.0], [90.105003, 331442.40625], [90.110947, 1887255.75], [91.054764, 263696.8125], [92.551971, 549932.3125], [93.07032, 1184912.25], [94.073479, 311327.15625], [95.080139, 188340.859375], [95.085953, 1977864.125], [96.089378, 659767.75], [97.101913, 97278.820312], [99.062263, 104948.609375], [105.070038, 953281.5], [106.073624, 344554.40625], [107.08577, 1955621.75], [108.088982, 700958.625], [109.101463, 1568819.125], [110.104698, 520497.71875], [111.080879, 174609.15625], [112.075752, 195185.765625], [117.070038, 123561.226562], [119.085663, 930812.5625], [120.089043, 407570.09375], [121.101288, 2056015.375], [122.104736, 584786.4375], [123.080391, 186986.8125], [123.117027, 546205.0], [124.084244, 90798.554688], [124.120857, 112244.835938], [125.096947, 124537.914062], [126.352509, 245533.671875], [131.085297, 473362.03125], [132.088791, 208428.3125], [133.101135, 1374210.625], [134.104538, 429084.25], [135.116776, 2285735.75], [136.120163, 1112247.375], [137.095779, 139348.890625], [137.132263, 158726.09375], [138.091003, 144491.890625], [138.100418, 89173.101562], [143.085632, 144388.640625], [144.090057, 115562.867188], [145.101059, 979832.125], [146.104675, 467949.90625], [147.116653, 1278699.125], [148.120087, 585431.5625], [149.096466, 118233.125], [149.132294, 1679541.125], [150.099594, 149256.25], [150.135544, 859723.0625], [151.112183, 344581.4375], [152.116379, 103569.203125], [157.10112, 243458.125], [158.080948, 862967.25], [158.104767, 159055.609375], [159.084442, 181330.34375], [159.11644, 1222051.25], [160.120377, 788533.1875], [161.095367, 115907.757812], [161.132355, 1076594.25], [162.135864, 571728.3125], [163.111557, 616728.25], [163.148087, 837628.125], [164.114883, 215658.734375], [164.151505, 694862.6875], [165.126923, 202258.453125], [166.131424, 93602.375], [171.116989, 269406.25], [172.096573, 202820.03125], [172.120316, 250369.484375], [173.132492, 612082.9375], [174.135986, 406558.125], [175.147552, 542427.9375], [176.151276, 504728.09375], [177.127121, 1282258.0], [177.163483, 460112.375], [178.130676, 925035.0625], [178.167297, 222612.296875], [184.096863, 123048.617188], [185.131851, 250507.375], [186.135895, 228238.5625], [187.14827, 605605.75], [188.151108, 537861.5625], [189.163605, 690836.0], [190.167114, 497543.125], [191.142975, 421295.6875], [192.146255, 325326.0], [193.159149, 122539.476562], [199.147461, 257335.953125], [200.151962, 331912.90625], [201.163635, 414711.65625], [202.16745, 318877.53125], [203.179092, 377014.6875], [204.18309, 340431.125], [205.158295, 133783.0], [206.162704, 194594.140625], [208.176865, 109011.226562], [213.163498, 595000.875], [214.166656, 585523.0], [215.17955, 349148.34375], [216.183197, 302167.15625], [217.195343, 215338.328125], [218.162476, 179620.0], [218.198929, 262310.53125], [220.177994, 106641.9375], [227.178955, 365718.03125], [228.182724, 465848.46875], [229.193832, 182810.375], [230.198166, 111456.289062], [231.174576, 314651.90625], [232.177307, 264906.1875], [232.213654, 113682.375], [240.159225, 190600.96875], [241.195297, 360738.71875], [242.197784, 397642.15625], [243.210388, 95006.75], [244.214523, 141229.1875], [246.193115, 155940.953125], [252.159607, 166489.328125], [253.195633, 106677.375], [256.213318, 143459.109375], [268.215546, 162177.953125], [323.27298, 604485.6875], [324.276062, 2483426.5], [335.239899, 143311.90625], [341.28244, 504495.96875], [342.286591, 1613860.625], [357.301422, 92306.179688], [374.327026, 140637.96875], [399.307526, 126420.273438], [416.315582, 264851.28125], [417.319305, 1126543.5], [430.387085, 159915.5625], [431.332611, 151921.390625], [432.329559, 856800.5625], [448.348724, 504430.59375], [449.35556, 3165398.75], [449.419434, 131560.34375], [487.406921, 139573.390625], [505.26535, 342737.15625], [505.418488, 53940844.0], [505.538544, 248095.046875], [505.574097, 331032.46875]], "ms2_explained_intensity": 0.4467}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.363000", "EXACTMASS": "576.36", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H52N2O5S/c1-5-16-40-19-27(30(38)39)34-22-12-14-31(3)21(17-22)7-8-23-25-10-9-24(32(25,4)15-13-26(23)31)20(2)6-11-28(35)33-18-29(36)37/h5,20-27,34H,1,6-19H2,2-4H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:2182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358127", "EXTRACTSCAN": "1039", "SCANS": "699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "699", "FORMULA": "C32H52N2O5S", "INCHIAUX": "GPZCMYHYMDHVHX-FGMYFLFPSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4j-1900040000-442754905a2aa5c15930"}, "peaks": [[52.788769, 2380.0625], [55.054821, 2476.7146], [62.15007, 16709.013672], [76.039719, 13135.980469], [81.070183, 6485.704102], [84.081146, 4012.949219], [91.054588, 3003.367188], [92.553253, 18866.953125], [93.070152, 10020.303711], [95.085747, 8845.333008], [105.070061, 8223.260742], [107.085457, 13762.391602], [109.065361, 4163.006348], [109.100983, 5081.667969], [109.900047, 2999.096924], [117.069908, 4671.424316], [118.065689, 3152.310547], [119.085281, 11115.172852], [121.101143, 12667.166992], [123.080544, 4858.577637], [128.050339, 2948.415527], [130.064972, 37674.980469], [130.08606, 15007.478516], [131.085083, 9590.800781], [132.080246, 8536.764648], [133.101624, 15357.205078], [135.116455, 10389.231445], [143.073303, 6090.567871], [143.085587, 9608.701172], [144.080688, 101250.289062], [144.092026, 4391.834961], [145.100708, 14151.141602], [146.059906, 136195.140625], [146.0961, 15923.916016], [147.116638, 12278.491211], [149.094604, 4024.142334], [149.132492, 6037.530273], [157.100769, 11950.047852], [158.059753, 7615.47998], [158.096146, 3749.243652], [159.116119, 13598.270508], [160.075729, 15307.516602], [161.132278, 10833.567383], [163.111206, 8641.150391], [170.059616, 25617.820312], [170.095856, 9498.106445], [171.11615, 7018.42627], [172.075485, 23709.46875], [173.131897, 7834.398926], [175.111526, 3754.526611], [175.148071, 3651.78418], [177.126938, 12744.444336], [182.095703, 4562.960449], [183.116684, 4824.947266], [184.074997, 5024.301758], [184.111145, 3488.409424], [185.132233, 9563.462891], [185.459641, 3138.813965], [186.091263, 16703.714844], [187.148315, 4388.99707], [189.127884, 3469.457031], [198.091537, 32120.878906], [199.148087, 5192.271973], [200.106384, 10036.963867], [205.515717, 3169.79834], [211.147217, 5240.12793], [212.105576, 3562.446289], [213.164185, 5654.699219], [215.143677, 3955.847412], [222.127365, 4146.160645], [225.16449, 5144.020996], [227.143341, 3656.059326], [236.141968, 3381.508301], [237.163513, 3529.564209], [238.121414, 3727.585205], [246.957626, 3218.764893], [281.224548, 2916.140381], [336.439331, 3466.321045], [337.251221, 6086.833008], [353.245148, 4434.498047], [386.529633, 3327.908203], [466.306396, 11996.744141], [484.318878, 37511.78125], [502.330292, 17082.730469], [531.341675, 3253.72583], [541.341614, 18324.136719], [559.352478, 302761.65625], [577.361023, 43549.507812]], "ms2_explained_intensity": 0.9221}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.366000", "EXACTMASS": "576.36", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H52N2O5S/c1-5-16-40-19-27(30(38)39)34-22-12-14-31(3)21(17-22)7-8-23-25-10-9-24(32(25,4)15-13-26(23)31)20(2)6-11-28(35)33-18-29(36)37/h5,20-27,34H,1,6-19H2,2-4H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358128", "EXTRACTSCAN": "1040", "SCANS": "700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "700", "FORMULA": "C32H52N2O5S", "INCHIAUX": "GPZCMYHYMDHVHX-FGMYFLFPSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004j-2911020000-28b70d3121525f77ca3d"}, "peaks": [[55.055038, 18123.003906], [64.151718, 73336.421875], [67.054802, 43074.082031], [69.070587, 18645.189453], [73.011337, 290903.65625], [76.036163, 18841.087891], [76.039978, 205122.21875], [76.196022, 10354.661133], [78.248787, 11197.102539], [79.05481, 38816.644531], [81.070457, 150314.25], [81.291611, 11159.412109], [83.086014, 28395.662109], [85.064949, 11861.321289], [91.054619, 30061.109375], [92.552338, 75638.789062], [93.036713, 11825.365234], [93.070503, 106968.039062], [95.08593, 165670.609375], [97.065117, 12145.599609], [97.101433, 16449.554688], [101.517059, 11773.301758], [105.070251, 111052.382812], [107.085823, 190147.8125], [109.065063, 16034.764648], [109.09507, 16284.503906], [109.101463, 127666.789062], [111.080353, 22271.681641], [112.07592, 17641.306641], [119.085777, 105867.25], [121.10125, 193926.890625], [123.080498, 19005.566406], [123.11676, 50443.617188], [125.096336, 16118.681641], [126.091873, 12711.360352], [131.08551, 68886.257812], [133.101074, 130339.257812], [135.11676, 274413.875], [137.095978, 31621.5], [137.132217, 20065.478516], [137.520493, 13714.914062], [138.091522, 17231.341797], [140.626068, 12007.78418], [143.085083, 24066.003906], [145.019485, 19497.453125], [145.031647, 1104768.875], [145.101288, 118978.09375], [147.116623, 163806.625], [149.095963, 20766.726562], [149.132217, 176504.359375], [151.111359, 43637.910156], [153.892349, 14270.916992], [157.101089, 34824.167969], [158.08075, 90349.429688], [159.116425, 151905.84375], [161.132019, 140163.421875], [162.058029, 375030.21875], [163.11171, 67952.015625], [163.147949, 139036.921875], [165.127457, 36944.457031], [171.116531, 60675.078125], [172.095993, 25596.761719], [173.132263, 82919.429688], [174.60231, 12156.25293], [175.111877, 17678.449219], [175.147781, 78996.882812], [177.127335, 173952.21875], [177.163879, 44683.488281], [184.097183, 14165.265625], [185.132477, 45286.527344], [186.113052, 17302.847656], [187.148132, 78612.640625], [189.127914, 19675.189453], [189.163651, 86395.140625], [191.142517, 60310.683594], [199.148331, 50251.40625], [201.163101, 72125.398438], [203.179977, 63815.65625], [205.158936, 32884.535156], [213.163528, 130678.882812], [215.179642, 41941.652344], [217.15834, 20092.111328], [217.195465, 54395.683594], [225.161484, 14218.985352], [226.143661, 26626.365234], [227.17952, 84042.367188], [229.195175, 31949.246094], [231.174591, 30453.005859], [231.210281, 28074.703125], [238.143768, 25341.625], [239.179047, 13383.868164], [240.159485, 25119.005859], [241.195267, 80488.351562], [243.21109, 25936.066406], [245.190201, 32094.492188], [252.160599, 26959.865234], [253.194595, 18839.630859], [254.174484, 16126.751953], [259.206604, 19056.664062], [266.174652, 28512.4375], [267.210388, 15815.347656], [322.241211, 17587.109375], [323.272827, 280376.5625], [334.238159, 16478.621094], [341.283417, 258441.5625], [370.749634, 14067.961914], [416.314941, 279508.15625], [426.917023, 14947.967773], [433.342682, 128098.195312], [577.366028, 1327428.625], [578.368469, 47477.085938], [586.659546, 12311.147461]], "ms2_explained_intensity": 0.8214}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "577.367000", "EXACTMASS": "576.36", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H52N2O5S/c1-5-16-40-19-27(30(38)39)34-22-12-14-31(3)21(17-22)7-8-23-25-10-9-24(32(25,4)15-13-26(23)31)20(2)6-11-28(35)33-18-29(36)37/h5,20-27,34H,1,6-19H2,2-4H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358129", "EXTRACTSCAN": "1041", "SCANS": "701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "701", "FORMULA": "C32H52N2O5S", "INCHIAUX": "GPZCMYHYMDHVHX-FGMYFLFPSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][#Branch2][N][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][P][C][Ring2][Ring1][=C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0092-2911010000-849377f80ec41b88206b"}, "peaks": [[52.477001, 20059.773438], [55.05526, 21733.246094], [62.587929, 17934.837891], [64.148781, 19481.306641], [64.151711, 64865.460938], [67.054787, 86683.875], [69.070473, 32071.449219], [73.011337, 664108.8125], [76.036171, 37585.886719], [76.039978, 395519.875], [78.676567, 20949.462891], [79.054611, 65118.953125], [81.070511, 296607.40625], [83.085999, 69687.75], [85.065262, 35979.972656], [86.990753, 20574.003906], [91.054497, 71929.804688], [92.285393, 24596.3125], [92.550117, 184771.125], [92.556351, 32284.029297], [93.070389, 195013.8125], [95.085953, 370816.3125], [97.064903, 26548.689453], [97.101799, 30491.646484], [102.824341, 24285.146484], [105.070084, 123494.546875], [107.085876, 322059.21875], [109.101448, 276423.5625], [111.080368, 51709.449219], [112.075653, 36540.378906], [119.08577, 201817.4375], [121.064667, 24746.339844], [121.10128, 400871.5], [123.080612, 56602.664062], [123.116814, 80136.898438], [131.085144, 138801.359375], [133.101013, 252783.15625], [135.079681, 28676.589844], [135.116531, 448902.96875], [137.096893, 43122.398438], [143.084961, 32684.646484], [145.019852, 50959.175781], [145.031601, 2429100.0], [145.100937, 222641.546875], [147.116577, 288552.5625], [149.095901, 57597.546875], [149.132416, 381121.09375], [151.111755, 96757.710938], [157.101273, 58335.097656], [158.081253, 165186.546875], [159.116653, 300461.46875], [161.132202, 255911.40625], [162.058075, 807383.0625], [163.111313, 169896.28125], [163.148163, 207371.359375], [165.127319, 58877.570312], [171.11673, 97032.765625], [172.095993, 42184.105469], [173.132309, 174455.1875], [175.147354, 115802.023438], [177.127136, 331725.1875], [177.163513, 112065.640625], [179.14267, 42652.148438], [185.132156, 65244.089844], [186.113174, 28364.087891], [187.147781, 178055.71875], [189.127701, 28086.882812], [189.163681, 178911.65625], [191.143295, 134759.703125], [199.148026, 103193.570312], [201.163605, 98900.070312], [203.179123, 128061.078125], [205.15831, 33867.027344], [213.163116, 178972.9375], [215.179337, 99342.023438], [217.159225, 33599.976562], [217.195206, 69027.0625], [219.174179, 52963.898438], [226.143753, 53351.847656], [227.179337, 150216.171875], [229.194839, 55830.859375], [231.173782, 48413.964844], [231.210785, 27709.476562], [238.144562, 39756.832031], [240.158417, 45771.648438], [241.194992, 106079.4375], [243.210403, 34602.769531], [245.189789, 59728.304688], [252.159302, 83448.46875], [254.173721, 46398.910156], [266.177032, 37440.171875], [294.206512, 30311.191406], [299.275055, 27245.144531], [306.20575, 70439.929688], [308.222687, 31509.810547], [320.223511, 55195.882812], [323.272644, 572269.8125], [341.28302, 481213.5625], [416.31488, 495970.90625], [577.230957, 37422.625], [577.365967, 1378393.75]], "ms2_explained_intensity": 0.8904}, {"metadata": {"COMPOUND_NAME": "Alanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "537.353000", "EXACTMASS": "536.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O", "INCHI": "InChI=1S/C29H48N2O7/c1-15(5-8-24(34)30-14-25(35)36)19-6-7-20-26-21(13-23(29(19,20)4)31-16(2)27(37)38)28(3)10-9-18(32)11-17(28)12-22(26)33/h15-23,26,31-33H,5-14H2,1-4H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16?,17+,18-,19-,20+,21+,22-,23?,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358130", "EXTRACTSCAN": "1042", "SCANS": "702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "702", "FORMULA": "C29H48N2O7", "INCHIAUX": "XBVLHYYASNVIQW-QAXKPZBJSA-N", "SELFIES": "[C][C][Branch2][Branch1][O][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-052r-2910020000-206681040179aa311680"}, "peaks": [[50.120541, 1894.711182], [52.453129, 2444.54541], [56.238091, 2202.282227], [60.044979, 6221.092773], [76.03968, 7816.730957], [78.870064, 2544.083008], [81.070282, 7026.193359], [83.235764, 2523.378662], [85.579849, 2682.924316], [88.039948, 5090.375488], [90.055267, 5253.9375], [92.549561, 9743.882812], [93.07016, 3557.988037], [93.612091, 2479.079102], [95.086113, 6464.502441], [99.859421, 2521.736572], [105.069832, 8674.055664], [106.050034, 29853.9375], [107.085457, 9422.708984], [109.101013, 4402.655273], [116.698097, 3151.826172], [119.085373, 9337.736328], [121.101021, 9489.425781], [131.085129, 5019.445312], [133.101074, 11669.819336], [135.116486, 8266.509766], [145.100952, 9239.15625], [147.116531, 14762.731445], [149.132156, 8673.767578], [151.11113, 3469.253174], [154.729141, 2972.726562], [157.100159, 4779.062988], [158.080582, 10293.554688], [159.116119, 12093.006836], [161.132034, 12617.894531], [163.111679, 5130.075195], [163.147629, 3729.900879], [169.101334, 3457.737793], [173.131851, 5720.158203], [175.111252, 3807.052246], [175.147507, 11963.260742], [175.264282, 2833.044189], [177.127914, 5057.567871], [185.133331, 4347.405273], [187.146774, 4815.279297], [189.128067, 4905.693359], [189.161652, 3345.66748], [191.143158, 3181.043457], [199.147263, 3578.166748], [201.163452, 11050.645508], [204.893555, 2988.929443], [211.147751, 5812.207031], [213.162552, 5877.509766], [215.178741, 5761.819336], [227.178696, 3946.980469], [229.197998, 2993.614014], [252.159897, 4933.191895], [291.176514, 3126.80249], [321.256805, 8568.435547], [339.270355, 13689.71875], [345.869171, 2817.492676], [412.282623, 3228.601807], [414.301636, 15859.293945], [443.811127, 2865.164307], [497.11734, 3563.436768], [501.329224, 4204.120117], [519.015686, 3193.607178], [519.343994, 7551.787598], [537.351929, 55105.355469]], "ms2_explained_intensity": 0.7615}, {"metadata": {"COMPOUND_NAME": "Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.337000", "EXACTMASS": "522.331", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C", "INCHI": "InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358131", "EXTRACTSCAN": "1043", "SCANS": "703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "703", "FORMULA": "C28H46N2O7", "INCHIAUX": "CVDFIIWFAQBVMT-QELCVLDUSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00ko-1769200000-78755b8c0f60d796cb78"}, "peaks": [[56.17614, 24527.537109], [58.26144, 27626.882812], [76.039787, 194867.6875], [81.070183, 78260.75], [88.010063, 25499.990234], [91.054413, 50887.699219], [92.553833, 155737.421875], [93.070007, 69483.664062], [95.085709, 129819.921875], [105.070053, 150314.734375], [105.613358, 28311.664062], [107.085693, 165017.453125], [109.10125, 70243.351562], [111.138786, 31397.939453], [112.039642, 34482.972656], [112.075562, 119163.460938], [114.054779, 268345.375], [117.070778, 57488.226562], [119.085762, 195574.375], [121.10112, 72163.648438], [121.616043, 38024.074219], [123.080383, 83709.179688], [125.096008, 60973.542969], [129.069946, 57633.539062], [131.085083, 101343.570312], [133.060623, 688775.875], [133.100922, 148667.3125], [135.116394, 52319.203125], [138.147446, 31491.386719], [140.069916, 41522.300781], [143.085342, 183692.78125], [145.101257, 243373.453125], [147.116562, 147110.984375], [149.943054, 35960.074219], [150.057983, 42992.464844], [155.084793, 95136.976562], [156.093552, 35607.265625], [157.101013, 217538.453125], [159.116852, 200257.625], [161.132187, 68658.796875], [167.083557, 33273.632812], [169.1008, 164330.03125], [171.116257, 174104.46875], [171.43158, 38816.253906], [173.132156, 98323.101562], [175.14679, 39336.84375], [181.1008, 67172.117188], [183.116653, 173433.71875], [185.131729, 152361.828125], [187.111572, 49520.207031], [187.147888, 88978.617188], [189.163162, 39781.46875], [193.101547, 36867.230469], [195.115875, 122582.75], [197.132355, 136325.5625], [199.148315, 203460.625], [201.16275, 121678.921875], [209.132217, 552235.75], [211.147888, 272659.15625], [213.163345, 296277.96875], [215.101913, 138165.0625], [215.178818, 38508.875], [223.1465, 162283.015625], [225.162949, 225846.046875], [227.142563, 254053.640625], [227.178452, 113882.945312], [229.159454, 87695.929688], [235.148254, 57100.765625], [237.162659, 126831.28125], [239.179062, 141554.703125], [241.15799, 76285.96875], [241.19397, 37993.964844], [243.174042, 76292.539062], [251.179184, 116760.5], [253.194214, 67130.414062], [255.173279, 96582.234375], [263.177887, 96918.359375], [265.193329, 38285.253906], [277.19516, 71179.890625], [281.191437, 42701.707031], [281.22345, 35422.0], [283.240143, 37954.890625], [293.225616, 386010.0625], [295.204865, 182928.9375], [295.24118, 327781.4375], [309.222565, 34566.503906], [309.256989, 84449.921875], [311.233582, 74997.507812], [319.240997, 1011123.375], [321.252533, 37689.527344], [335.234955, 71588.273438], [337.209259, 37869.9375], [337.251556, 1957823.0], [337.293335, 62985.464844], [348.021088, 35071.199219], [355.261108, 56636.769531], [366.278381, 428273.25], [366.984802, 35768.003906], [394.220123, 73415.234375], [394.273071, 2319844.75], [394.326782, 59069.703125], [412.283997, 601785.8125], [430.287354, 36083.675781], [451.292847, 61591.746094], [469.305664, 672758.0625], [487.315979, 136745.546875]], "ms2_explained_intensity": 0.9665}, {"metadata": {"COMPOUND_NAME": "Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.337000", "EXACTMASS": "522.331", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C", "INCHI": "InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358132", "EXTRACTSCAN": "1044", "SCANS": "704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "704", "FORMULA": "C28H46N2O7", "INCHIAUX": "CVDFIIWFAQBVMT-QELCVLDUSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0ab9-4911460000-6441dd465d10dfcfed26"}, "peaks": [[50.002972, 2257.466797], [53.73362, 2109.475586], [56.14695, 3198.85498], [60.785332, 2526.052734], [69.713997, 2626.028076], [70.767227, 2550.677979], [73.759933, 2312.539551], [76.039688, 8662.792969], [81.07045, 3468.027588], [91.054497, 3485.458008], [92.551514, 15568.21582], [95.085892, 4329.76416], [105.06971, 4727.143066], [107.08567, 5531.075684], [114.055069, 4548.695312], [119.085564, 7837.036133], [121.101143, 4869.23584], [128.071045, 3448.163818], [131.08519, 5679.956543], [133.100983, 6805.269043], [135.116776, 4679.255859], [143.084732, 3316.792725], [145.100677, 5330.618652], [147.116425, 8640.026367], [155.08577, 2877.690918], [158.080826, 6301.474609], [159.116226, 9414.508789], [161.131592, 8127.065918], [161.144638, 2737.29126], [163.110748, 4475.842285], [171.116287, 4305.348145], [173.132095, 3014.755127], [175.111435, 3167.04834], [189.127045, 3336.712891], [201.164795, 3578.271973], [209.131516, 5375.166992], [211.14856, 3372.658936], [227.144104, 3154.927734], [257.186493, 3394.773438], [268.030945, 3358.736572], [319.241852, 5118.868164], [337.251251, 7638.259766], [345.631165, 3044.766602], [387.903381, 2708.181885], [399.345306, 3278.720215], [400.407654, 2912.056641], [412.282104, 14447.417969], [430.294006, 5298.658691], [469.006104, 3231.893799], [487.316467, 25081.705078], [505.325653, 48527.394531], [523.337646, 38055.777344]], "ms2_explained_intensity": 0.769}, {"metadata": {"COMPOUND_NAME": "Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "545.319000", "EXACTMASS": "522.331", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C", "INCHI": "InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358133", "EXTRACTSCAN": "1045", "SCANS": "705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "705", "FORMULA": "C28H46N2O7", "INCHIAUX": "CVDFIIWFAQBVMT-QELCVLDUSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0002-0000090000-5f63c5c520b5e6433f17"}, "peaks": [[50.255989, 5487.645996], [57.53772, 5857.043457], [58.58955, 10133.333008], [60.590851, 106191.890625], [92.546532, 12066.688477], [92.552383, 55482.082031], [98.021713, 21339.080078], [124.947304, 6250.81543], [130.142502, 5936.909668], [135.47551, 6976.151855], [140.696564, 6878.758301], [155.042496, 29172.0625], [251.563446, 7661.387695], [266.077148, 6781.331543], [281.296234, 6502.016602], [345.254089, 8296.475586], [413.264679, 18598.251953], [452.27594, 23294.662109], [453.865692, 7565.654785], [470.287323, 82441.5625], [488.300812, 24075.009766], [501.699249, 7262.039551], [509.30014, 33597.796875], [527.30835, 194887.71875], [545.318787, 1939589.875], [546.322144, 31602.263672]], "ms2_explained_intensity": 0.1685}, {"metadata": {"COMPOUND_NAME": "Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "540.364000", "EXACTMASS": "522.331", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C", "INCHI": "InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358134", "EXTRACTSCAN": "1046", "SCANS": "706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "706", "FORMULA": "C28H46N2O7", "INCHIAUX": "CVDFIIWFAQBVMT-QELCVLDUSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00ko-1769300000-700b6d12be657bd69cee"}, "peaks": [[52.14468, 10762.634766], [52.868889, 6503.780273], [54.984291, 5953.684082], [55.08506, 6017.304688], [57.975491, 6838.94873], [59.348591, 6828.455078], [68.050217, 7182.171387], [70.422173, 7314.629883], [76.03997, 49553.125], [81.070213, 14524.348633], [92.548721, 36827.398438], [92.555107, 19480.498047], [93.070053, 22794.128906], [95.085564, 20102.927734], [99.776314, 6844.58252], [105.069962, 23652.375], [107.085747, 42487.8125], [108.08976, 7646.975098], [109.101189, 19076.560547], [112.039436, 15238.637695], [112.075569, 19153.703125], [114.055122, 77693.445312], [117.069611, 9703.507812], [119.085449, 47519.824219], [121.101242, 21620.460938], [121.295776, 9111.474609], [123.080521, 13733.192383], [125.095917, 14601.178711], [131.084991, 28507.160156], [133.060532, 135115.578125], [133.100845, 30559.660156], [143.084961, 31017.771484], [145.100937, 41263.734375], [147.116516, 26056.941406], [155.084854, 15859.818359], [157.100861, 59557.089844], [159.116119, 45360.234375], [161.132141, 19087.410156], [169.100311, 29721.605469], [171.116531, 39648.664062], [173.13205, 18934.728516], [175.110245, 12106.930664], [181.100418, 11876.518555], [183.116287, 28571.730469], [185.132004, 45802.730469], [187.147141, 18576.525391], [195.116318, 15553.225586], [197.132263, 27893.134766], [199.147827, 48238.742188], [201.163574, 17239.144531], [209.131973, 122466.65625], [211.148239, 56131.816406], [213.163116, 54635.578125], [215.102097, 30238.988281], [221.131027, 8070.123047], [223.147797, 42693.835938], [225.162384, 41379.902344], [227.142776, 68493.8125], [227.178467, 30861.236328], [229.157806, 24902.861328], [237.163208, 30053.955078], [239.178452, 29063.681641], [241.157837, 16657.294922], [241.194931, 9366.908203], [243.174301, 12944.173828], [249.163055, 12471.40332], [251.179016, 12581.277344], [253.193237, 11748.698242], [255.173218, 26907.359375], [263.178802, 28058.40625], [265.192413, 13544.138672], [277.193817, 14340.450195], [281.225922, 8076.975586], [283.205963, 8085.072266], [283.239502, 17289.822266], [293.224884, 74584.8125], [294.231445, 7683.934082], [295.204498, 54791.527344], [295.240814, 67710.34375], [309.259003, 12175.382812], [311.235291, 19155.257812], [319.241211, 202018.578125], [335.23703, 17125.439453], [337.251709, 390665.40625], [355.262238, 31741.222656], [363.245148, 11003.261719], [366.278229, 74004.695312], [394.273224, 527539.25], [394.311951, 9165.203125], [394.326202, 12805.40625], [395.273651, 7877.999512], [412.228882, 11135.642578], [412.283539, 197710.953125], [430.288483, 9551.035156], [469.30542, 202567.75], [487.313995, 107599.632812], [505.324677, 18117.628906], [523.341064, 9414.697266]], "ms2_explained_intensity": 0.9665}, {"metadata": {"COMPOUND_NAME": "glycylvaline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "622.406000", "EXACTMASS": "621.399", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O", "INCHI": "InChI=1S/C33H55N3O8/c1-17(2)30(31(43)44)36-27(40)15-34-25-14-23-29(24(38)13-19-12-20(37)10-11-32(19,23)4)22-8-7-21(33(22,25)5)18(3)6-9-26(39)35-16-28(41)42/h17-25,29-30,34,37-38H,6-16H2,1-5H3,(H,35,39)(H,36,40)(H,41,42)(H,43,44)/t18-,19+,20-,21-,22+,23+,24-,25?,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358135", "EXTRACTSCAN": "1047", "SCANS": "707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "707", "FORMULA": "C33H55N3O8", "INCHIAUX": "WQURHIPGYVDBMZ-BRVKPXNBSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00fr-6901106000-8fe9b7a7a894a264ba67"}, "peaks": [[55.838589, 2567.611328], [58.46138, 2126.095947], [59.0061, 2453.577637], [59.92886, 2959.324951], [60.71059, 2625.871582], [72.081482, 6331.472656], [73.151672, 3099.185547], [87.731369, 2943.904297], [92.550247, 17120.652344], [107.085411, 4047.552979], [118.086487, 7253.537109], [118.233887, 3284.524414], [124.261078, 2908.766113], [129.102234, 19611.050781], [159.11615, 4728.962402], [175.108047, 18825.503906], [213.163757, 3467.037109], [331.980774, 3757.479492], [337.251282, 6250.285645], [410.045258, 3206.085693], [412.280884, 4595.847168], [604.39032, 8500.148438], [622.406311, 37556.632812]], "ms2_explained_intensity": 0.5321}, {"metadata": {"COMPOUND_NAME": "Histidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "603.376000", "EXACTMASS": "602.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(Cc3cnc[nH]3)C(=O)O)[C@]12C", "INCHI": "InChI=1S/C32H50N4O7/c1-17(4-7-27(39)34-15-28(40)41)21-5-6-22-29-23(31(2)9-8-20(37)10-18(31)11-25(29)38)13-26(32(21,22)3)36-24(30(42)43)12-19-14-33-16-35-19/h14,16-18,20-26,29,36-38H,4-13,15H2,1-3H3,(H,33,35)(H,34,39)(H,40,41)(H,42,43)/t17-,18+,20-,21-,22+,23+,24?,25-,26?,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358136", "EXTRACTSCAN": "1048", "SCANS": "708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "708", "FORMULA": "C32H50N4O7", "INCHIAUX": "ANSXLOMBHHVAIB-DXCFMWHGSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0bt9-0900000000-0cc7b7229b70ebf15ad8"}, "peaks": [[76.039871, 3092.449463], [77.259628, 2697.876953], [92.548073, 6477.188477], [92.554176, 10663.865234], [95.060707, 4456.95166], [95.08638, 2939.711914], [110.071487, 85482.953125], [110.07917, 3729.273682], [121.10067, 3058.096436], [124.061417, 3077.468994], [125.555038, 3152.993652], [139.171677, 3259.90918], [145.101608, 4056.521484], [156.076553, 164996.921875], [158.081467, 5040.20166], [171.297623, 2902.388916], [199.149628, 3811.579346], [213.162033, 4845.265137], [261.505768, 3327.586426], [264.650055, 3557.168945], [274.297394, 3118.752197], [337.252167, 6898.132324], [412.283173, 10025.118164], [489.320679, 3926.121094], [603.375183, 21943.126953]], "ms2_explained_intensity": 0.8167}, {"metadata": {"COMPOUND_NAME": "Methionine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.355000", "EXACTMASS": "596.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O", "INCHI": "InChI=1S/C31H52N2O7S/c1-17(5-8-26(36)32-16-27(37)38)20-6-7-21-28-22(30(2)11-9-19(34)13-18(30)14-24(28)35)15-25(31(20,21)3)33-23(29(39)40)10-12-41-4/h17-25,28,33-35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358137", "EXTRACTSCAN": "1049", "SCANS": "709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "709", "FORMULA": "C31H52N2O7S", "INCHIAUX": "UXYGKLAQCNGMIF-OCACPONQSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][O][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0kft-1920020000-2edc114afb936b590b0a"}, "peaks": [[52.72406, 3033.079102], [55.054871, 3993.411865], [55.0797, 2780.165527], [56.049969, 3833.244385], [59.222462, 2457.519531], [59.663509, 3086.954346], [66.372681, 5350.61084], [70.400009, 2788.064941], [74.574211, 2762.409668], [76.039948, 18126.488281], [79.054581, 7675.685547], [81.070198, 12196.361328], [90.037659, 44243.699219], [91.054443, 3902.788818], [92.550789, 19860.066406], [93.07003, 9009.335938], [94.612442, 3061.955322], [95.085876, 13243.950195], [97.962852, 2806.930908], [100.021767, 11506.161133], [105.069977, 14269.166992], [107.085701, 18649.154297], [109.101097, 13071.770508], [109.446838, 3245.748047], [112.075859, 3145.490479], [118.032387, 23483.019531], [119.085609, 24520.238281], [120.080803, 73214.101562], [121.100929, 14166.754883], [123.080254, 4116.95166], [129.069183, 3816.322266], [131.085358, 14911.446289], [132.047745, 17870.398438], [133.101273, 21229.927734], [135.116241, 14841.146484], [137.095917, 3336.271484], [141.160934, 3078.237061], [143.08519, 11831.707031], [145.100937, 22909.859375], [147.116562, 26576.677734], [149.132278, 11678.94043], [150.05809, 81580.273438], [155.085144, 5400.328125], [157.101196, 19688.75], [158.08075, 20190.589844], [159.116867, 33383.832031], [161.131973, 20273.914062], [162.993057, 3695.492676], [163.111359, 11243.000977], [163.147552, 4725.263672], [166.085876, 54754.722656], [169.1008, 10837.65918], [171.116226, 10386.793945], [173.132416, 12767.706055], [175.111404, 7573.430176], [175.147675, 10697.87207], [177.126877, 13039.185547], [183.115906, 16766.814453], [185.094757, 4357.463867], [185.132233, 16888.828125], [187.110779, 3491.485596], [187.147263, 8725.582031], [189.126678, 7334.498047], [194.108521, 3863.991455], [195.116455, 5000.813477], [197.13208, 10762.076172], [199.14772, 26168.578125], [201.163239, 12722.334961], [209.131805, 36105.203125], [211.147583, 14633.326172], [213.125732, 5157.81543], [213.163193, 16210.266602], [215.142746, 4659.45166], [215.17894, 3992.804932], [223.146805, 7152.40625], [225.163376, 11338.868164], [227.1427, 23831.474609], [227.178543, 10181.908203], [228.504547, 3586.838867], [229.158798, 6522.368164], [237.163406, 7086.371094], [239.178909, 10326.62207], [241.193008, 4060.609863], [243.175034, 3934.769043], [263.178436, 5088.608887], [277.193909, 3469.18042], [293.224579, 5743.312012], [295.240112, 3258.138672], [297.257233, 3940.648193], [309.257202, 4207.679688], [319.240784, 27572.345703], [321.255219, 4057.913086], [337.252258, 32585.683594], [339.26593, 9684.919922], [412.284851, 32101.304688], [414.301575, 4708.490234], [551.379272, 4225.498047], [561.334045, 40677.199219], [579.343445, 34229.023438], [597.37146, 112078.53125]], "ms2_explained_intensity": 0.8802}, {"metadata": {"COMPOUND_NAME": "Methionine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.356000", "EXACTMASS": "596.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O", "INCHI": "InChI=1S/C31H52N2O7S/c1-17(5-8-26(36)32-16-27(37)38)20-6-7-21-28-22(30(2)11-9-19(34)13-18(30)14-24(28)35)15-25(31(20,21)3)33-23(29(39)40)10-12-41-4/h17-25,28,33-35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358138", "EXTRACTSCAN": "1050", "SCANS": "710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "710", "FORMULA": "C31H52N2O7S", "INCHIAUX": "UXYGKLAQCNGMIF-OCACPONQSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][O][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0hfw-2921110000-dac65259dc7a804b9c57"}, "peaks": [[69.538017, 2666.05835], [73.898933, 2559.254883], [76.039703, 10315.246094], [81.070343, 4890.65625], [84.301697, 3034.796631], [88.089912, 2639.434326], [90.037567, 23568.738281], [92.551277, 25211.171875], [95.085739, 6141.486328], [100.021477, 4668.811035], [105.069603, 4896.977051], [107.085533, 7561.230469], [109.10112, 5061.731445], [118.03212, 3826.545654], [119.085602, 8416.496094], [121.101097, 4392.603516], [131.085129, 8485.113281], [132.047424, 10483.774414], [133.101166, 6225.679688], [143.085205, 6701.296875], [143.84198, 2848.544434], [145.100861, 9633.305664], [147.11705, 6057.382812], [149.131485, 3615.784912], [150.057999, 47984.347656], [157.101059, 8119.727539], [158.081207, 9633.149414], [159.116379, 9601.890625], [166.052979, 11880.00293], [167.742981, 3003.126221], [169.100937, 4347.656738], [171.116394, 4525.124023], [172.735443, 3099.92334], [172.933868, 3082.481689], [173.133133, 5260.986328], [183.116074, 8019.869629], [185.131989, 8002.158203], [187.147598, 3888.439209], [197.13205, 5922.599609], [199.148087, 16953.923828], [209.132202, 18638.65625], [211.147568, 5174.599609], [213.163757, 5663.052734], [223.146637, 3092.099609], [225.162689, 4336.453613], [227.142441, 11184.739258], [227.178864, 7584.839844], [229.160248, 3842.356689], [239.179352, 4728.931152], [241.158936, 3174.318848], [319.241608, 17632.251953], [337.251221, 25515.984375], [412.283844, 31780.976562], [442.33371, 3099.061523], [561.332886, 6660.582031], [579.343994, 10864.404297], [597.356384, 36372.34375], [619.390991, 3370.572754]], "ms2_explained_intensity": 0.8342}, {"metadata": {"COMPOUND_NAME": "Methionine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.356000", "EXACTMASS": "596.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O", "INCHI": "InChI=1S/C31H52N2O7S/c1-17(5-8-26(36)32-16-27(37)38)20-6-7-21-28-22(30(2)11-9-19(34)13-18(30)14-24(28)35)15-25(31(20,21)3)33-23(29(39)40)10-12-41-4/h17-25,28,33-35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358139", "EXTRACTSCAN": "1051", "SCANS": "711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "711", "FORMULA": "C31H52N2O7S", "INCHIAUX": "UXYGKLAQCNGMIF-OCACPONQSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][O][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][#C][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0w4l-3911120000-292e0c2007c545983eb1"}, "peaks": [[56.345051, 2491.619141], [63.799751, 2483.352783], [76.03978, 5338.513672], [81.070473, 4871.20752], [81.602951, 2542.837646], [83.678352, 2615.148926], [90.037712, 14200.175781], [92.548813, 10467.938477], [92.555077, 5709.095703], [100.022293, 6206.601562], [105.070259, 4050.603516], [107.085373, 5844.325195], [107.736656, 2749.094482], [118.032173, 4863.718262], [119.085426, 6469.610352], [132.047379, 7812.337402], [133.1008, 4579.547363], [143.085449, 3518.993896], [147.116943, 5450.479004], [150.058273, 37477.714844], [157.100739, 4432.899414], [158.080734, 6326.829102], [159.11647, 5418.16748], [161.132187, 5222.127441], [170.63591, 3277.67334], [171.115936, 3771.895508], [185.129654, 3299.174561], [199.148102, 6506.888672], [209.132675, 4879.185547], [211.147171, 3368.508789], [213.163177, 7085.512695], [319.240234, 9139.794922], [337.251953, 10284.970703], [391.668945, 3018.616943], [412.282043, 24197.330078], [524.519348, 4237.148438], [561.330933, 5238.407227], [579.346375, 20219.369141], [597.346619, 4732.879883]], "ms2_explained_intensity": 0.8385}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "613.385000", "EXACTMASS": "612.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(Cc3ccccc3)C(=O)O)[C@]12C", "INCHI": "InChI=1S/C35H52N2O7/c1-20(9-12-30(40)36-19-31(41)42)24-10-11-25-32-26(34(2)14-13-23(38)16-22(34)17-28(32)39)18-29(35(24,25)3)37-27(33(43)44)15-21-7-5-4-6-8-21/h4-8,20,22-29,32,37-39H,9-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22+,23-,24-,25+,26+,27?,28-,29?,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358140", "EXTRACTSCAN": "1052", "SCANS": "712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "712", "FORMULA": "C35H52N2O7", "INCHIAUX": "RARJSUCPPYNTAQ-RDCNMPIRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-030r-1910000000-fc516bf66890073bfb25"}, "peaks": [[52.65078, 2765.270752], [55.054852, 3400.407715], [58.613991, 2789.968262], [67.054993, 3151.908447], [72.683884, 2740.03418], [73.594223, 3082.585449], [76.039978, 22291.515625], [79.054604, 4963.65332], [81.070236, 8238.503906], [82.444679, 2823.339111], [83.423157, 3025.552734], [85.13356, 2677.235596], [87.146553, 3432.967773], [87.796669, 2537.008301], [91.054749, 9579.537109], [92.549217, 17355.425781], [93.070259, 11130.599609], [95.085861, 16143.902344], [102.037163, 4130.450684], [103.054207, 3657.173096], [105.069931, 12634.839844], [107.085876, 19445.263672], [107.782097, 3025.510254], [109.065102, 3840.224609], [109.101273, 7453.983398], [112.075546, 5137.323242], [119.048988, 9569.976562], [119.085518, 16007.250977], [120.080818, 102897.828125], [121.101173, 11854.65332], [123.043854, 11888.825195], [131.085312, 11029.066406], [133.100952, 18318.208984], [135.116577, 10625.300781], [136.075272, 37335.453125], [143.085312, 7341.274902], [145.101151, 18670.5], [147.043701, 6862.467773], [147.116959, 16911.904297], [149.058945, 3737.150391], [149.132172, 14670.238281], [155.085403, 4018.24292], [157.100922, 11706.977539], [158.080887, 32220.675781], [159.116776, 16326.238281], [161.132675, 16442.121094], [163.111389, 6793.92627], [163.147568, 4443.465332], [165.054459, 51370.171875], [166.085999, 109959.65625], [171.116211, 8545.334961], [173.132034, 10157.298828], [175.147598, 14523.945312], [177.126648, 10785.489258], [182.080917, 88068.304688], [183.116257, 7996.500488], [184.097992, 4089.539551], [185.131973, 8684.09668], [187.148102, 6904.397461], [189.127121, 6668.963867], [189.162704, 4843.827148], [191.143387, 4265.063477], [197.131561, 5628.680664], [199.14859, 15804.825195], [201.162964, 12009.476562], [203.142868, 5200.056152], [203.178955, 3829.93335], [209.132965, 3850.290283], [211.147766, 8860.172852], [213.163483, 16380.255859], [215.179749, 5276.268066], [223.147507, 3442.953857], [225.163666, 7498.895996], [227.178741, 8634.779297], [239.179535, 9093.063477], [241.194275, 5826.798828], [243.173645, 6179.479004], [252.158661, 4277.438965], [295.240997, 4407.764648], [319.241516, 14386.710938], [321.256256, 10463.317383], [325.783661, 3829.702148], [336.180756, 3852.962646], [337.252258, 30529.910156], [339.2677, 14960.368164], [412.284271, 66787.539062], [414.300476, 21857.580078], [595.360535, 4962.26709], [613.382935, 48849.5]], "ms2_explained_intensity": 0.9087}, {"metadata": {"COMPOUND_NAME": "Tryptophan_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "652.394000", "EXACTMASS": "651.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(Cc3c[nH]c4ccccc34)C(=O)O)[C@]12C", "INCHI": "InChI=1S/C37H53N3O7/c1-20(8-11-32(43)39-19-33(44)45)25-9-10-26-34-27(36(2)13-12-23(41)15-22(36)16-30(34)42)17-31(37(25,26)3)40-29(35(46)47)14-21-18-38-28-7-5-4-6-24(21)28/h4-7,18,20,22-23,25-27,29-31,34,38,40-42H,8-17,19H2,1-3H3,(H,39,43)(H,44,45)(H,46,47)/t20-,22+,23-,25-,26+,27+,29?,30-,31?,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358141", "EXTRACTSCAN": "1053", "SCANS": "713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "713", "FORMULA": "C37H53N3O7", "INCHIAUX": "AMAWKOQNMHAZKV-XZBBERHRSA-N", "SELFIES": "[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-000i-3931100000-a3982dc208c54efe3fd0"}, "peaks": [[50.15015, 2444.710449], [54.60231, 2769.954346], [64.654877, 2553.953613], [72.013603, 3119.966064], [77.486122, 2919.4104], [83.750366, 2936.687256], [92.549683, 12657.459961], [118.065323, 5198.321289], [146.059647, 14580.386719], [158.081985, 3821.293945], [175.092865, 3125.29248], [188.070343, 46942.878906], [192.701691, 3409.330322], [199.147873, 3893.052979], [205.097168, 24409.410156], [289.120605, 3239.669678], [305.293823, 3389.845703], [319.242065, 3946.273682], [337.251129, 9385.022461], [412.284485, 10812.875], [583.004028, 4125.641602]], "ms2_explained_intensity": 0.7639}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "544.400000", "EXACTMASS": "543.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNCCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(O)[C@]23C)ccc1O", "INCHI": "InChI=1S/C33H53NO5/c1-20(6-5-14-34-15-12-21-7-10-27(36)29(16-21)39-4)24-8-9-25-31-26(19-30(38)33(24,25)3)32(2)13-11-23(35)17-22(32)18-28(31)37/h7,10,16,20,22-26,28,30-31,34-38H,5-6,8-9,11-15,17-19H2,1-4H3/t20-,22+,23-,24-,25+,26+,28-,30?,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358142", "EXTRACTSCAN": "1054", "SCANS": "2", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "2", "FORMULA": "C33H53NO5", "INCHIAUX": "XFIKGZBLIHUMBP-KHSJQTIOSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][Ring1][C][C][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][C][=C][Ring2][Ring2][Ring2][O]", "SPLASH": "splash10-0f6x-2900070000-687fac1af1841a6f513c"}, "peaks": [[56.35186, 2446.164307], [58.487461, 5096.03125], [60.488708, 14483.380859], [91.054787, 38222.089844], [92.547081, 6352.623535], [92.553299, 20845.179688], [93.070343, 3289.575195], [95.04953, 14979.032227], [95.086014, 8120.995605], [98.09668, 3664.36792], [105.070343, 13851.615234], [107.086014, 7381.604492], [109.10144, 4196.183105], [119.049347, 48303.828125], [119.085716, 5297.129883], [120.081047, 3929.073486], [122.096901, 4906.418457], [131.085907, 5195.859863], [133.101349, 5111.155762], [135.116745, 4838.13916], [136.051865, 7223.725098], [136.571564, 3194.256592], [137.059647, 11488.188477], [143.085541, 5261.557617], [145.101059, 8202.970703], [147.117188, 3251.455566], [151.065811, 5466.872559], [151.075302, 295366.59375], [157.101456, 4140.825684], [159.11702, 11538.643555], [161.132492, 5899.283203], [169.102097, 3196.130127], [171.116913, 6685.126953], [175.14743, 5845.516602], [180.101913, 6021.501465], [181.101837, 2797.332275], [185.133377, 5006.941406], [199.147705, 4348.610352], [199.651871, 2790.651367], [201.164383, 3978.584473], [206.118378, 6138.230957], [213.164291, 14932.667969], [215.178314, 6063.96582], [218.439758, 3049.325195], [227.179825, 7336.166992], [229.123703, 2976.468994], [229.194778, 4025.42334], [243.365479, 2926.9021], [255.351547, 3220.814453], [323.273956, 18996.111328], [465.06366, 3134.312988], [473.25415, 3940.257568], [490.367065, 22691.796875], [508.378418, 43538.378906], [526.389099, 78046.179688], [544.39917, 296266.40625]], "ms2_explained_intensity": 0.6787}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "571.374000", "EXACTMASS": "570.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C33H50N2O6/c1-19(5-4-14-34-22-8-6-20(7-9-22)31(41)35-18-29(39)40)24-10-11-25-30-26(17-28(38)33(24,25)3)32(2)13-12-23(36)15-21(32)16-27(30)37/h6-9,19,21,23-28,30,34,36-38H,4-5,10-18H2,1-3H3,(H,35,41)(H,39,40)/t19-,21+,23-,24-,25+,26+,27-,28?,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:2026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358143", "EXTRACTSCAN": "1055", "SCANS": "3", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "3", "FORMULA": "C33H50N2O6", "INCHIAUX": "VNMRFPJRFQHBMD-CVPSXNCESA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][#Branch2][C][C][C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-03di-1942500000-f673e5e51e720419331b"}, "peaks": [[51.14661, 16808.089844], [53.147511, 2385.956055], [55.596119, 2906.942871], [58.247551, 2045.190796], [59.889832, 2507.177246], [62.12426, 2727.042725], [67.054871, 7353.700195], [69.070587, 7467.870605], [79.054749, 6298.01416], [81.070297, 13911.262695], [91.054802, 10521.067383], [92.551743, 20977.306641], [93.070343, 13871.550781], [94.065407, 3842.619873], [95.085968, 33920.035156], [97.101646, 4008.12085], [105.070221, 29001.734375], [106.065666, 4084.193359], [107.085876, 21786.28125], [109.101311, 20026.173828], [117.069946, 8806.267578], [119.085663, 21614.246094], [121.101128, 18093.066406], [123.11673, 8633.948242], [127.167679, 3033.38623], [129.069504, 3852.492188], [131.085159, 16100.738281], [132.080902, 9674.512695], [133.101135, 26368.033203], [134.059982, 10691.444336], [135.116974, 16272.94043], [138.054779, 12209.383789], [141.052277, 3453.452881], [143.085678, 20204.369141], [145.101013, 50538.117188], [147.116699, 22203.322266], [149.131958, 10720.166016], [150.054825, 67198.570312], [156.09407, 4016.925293], [157.101074, 38298.347656], [159.11676, 58472.078125], [160.075211, 4886.079102], [161.132736, 17815.291016], [169.100769, 7341.641113], [171.116776, 34782.542969], [173.132675, 29371.138672], [175.147964, 7635.728027], [176.070297, 39893.582031], [183.11673, 6927.626953], [185.132599, 25341.585938], [187.148514, 16664.419922], [189.163773, 9585.894531], [193.110291, 3856.691895], [197.132721, 10801.46875], [199.147781, 28522.574219], [201.163239, 14738.958008], [203.179596, 6045.022949], [206.117355, 33552.003906], [207.075836, 3375.541992], [211.147858, 7677.084961], [213.163452, 134715.140625], [213.184113, 4973.920898], [215.179245, 27905.175781], [225.162933, 5021.143066], [227.179306, 40717.921875], [229.195312, 10420.101562], [239.179108, 13600.935547], [241.195145, 15993.47168], [251.17897, 3841.269043], [253.194702, 27151.458984], [255.211288, 4453.058594], [267.210266, 12289.786133], [281.224701, 3783.98291], [321.255737, 4668.869141], [323.272919, 154781.859375], [323.303619, 2223.378662], [334.215851, 6755.508789], [341.591614, 3691.685547], [350.210999, 7113.083984], [422.853821, 4068.385986], [424.299347, 6925.473145], [442.310425, 50438.640625], [460.320374, 342105.34375], [460.36969, 6426.26416], [478.329285, 30068.466797], [503.281555, 4369.272949], [517.338867, 4647.018066]], "ms2_explained_intensity": 0.962}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "588.401000", "EXACTMASS": "570.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C33H50N2O6/c1-19(5-4-14-34-22-8-6-20(7-9-22)31(41)35-18-29(39)40)24-10-11-25-30-26(17-28(38)33(24,25)3)32(2)13-12-23(36)15-21(32)16-27(30)37/h6-9,19,21,23-28,30,34,36-38H,4-5,10-18H2,1-3H3,(H,35,41)(H,39,40)/t19-,21+,23-,24-,25+,26+,27-,28?,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358144", "EXTRACTSCAN": "1056", "SCANS": "5", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "5", "FORMULA": "C33H50N2O6", "INCHIAUX": "VNMRFPJRFQHBMD-CVPSXNCESA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][#Branch2][C][C][C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-03di-1942600000-130de609090a6d7696d0"}, "peaks": [[51.146641, 35180.128906], [53.147751, 6050.914062], [55.05518, 3014.24707], [55.62125, 2939.076904], [56.447189, 2637.563965], [64.398827, 3533.770752], [67.054893, 13134.257812], [69.070572, 13912.079102], [76.840797, 3311.827637], [79.054871, 7598.413086], [81.070709, 29093.867188], [83.086021, 7953.847168], [91.054573, 12376.041016], [92.553482, 17864.421875], [93.070427, 28580.720703], [95.086014, 43406.113281], [97.101738, 3491.927734], [105.070267, 41979.613281], [106.065262, 5360.903809], [107.085854, 43786.574219], [109.101639, 36525.585938], [109.185997, 3348.804932], [117.069977, 7670.078613], [119.085739, 47195.117188], [120.044342, 3713.083496], [120.08065, 16381.744141], [121.093697, 4374.695312], [121.101372, 27907.9375], [123.117264, 18445.9375], [129.069717, 7387.453125], [130.84108, 3147.666504], [131.085556, 35122.210938], [132.080688, 12994.84668], [133.101196, 41133.785156], [134.059784, 9866.742188], [135.116989, 26638.480469], [138.055099, 17919.476562], [138.090958, 7475.713379], [142.077637, 4248.628906], [143.085327, 32758.111328], [145.10112, 93140.835938], [147.116638, 33939.347656], [149.132568, 15045.025391], [150.054916, 103239.21875], [150.073349, 3458.937012], [155.085342, 3824.107666], [157.101059, 76855.1875], [159.116638, 94744.226562], [160.075607, 8146.256836], [161.132599, 32838.789062], [163.148422, 12559.803711], [169.101059, 12502.466797], [169.374939, 3408.482422], [171.116623, 60073.65625], [173.132599, 47638.0625], [175.147888, 19640.146484], [176.070343, 62608.679688], [183.117233, 14154.157227], [185.13237, 38369.550781], [187.147385, 18799.78125], [189.163971, 12546.157227], [190.123459, 4881.547852], [193.109818, 7125.379883], [195.116806, 6528.807617], [197.133087, 13498.287109], [199.148041, 44998.117188], [201.163498, 27691.236328], [203.180267, 7456.105957], [204.102051, 3916.010498], [206.117493, 55615.089844], [207.077621, 7170.469238], [209.133011, 7691.977051], [211.147781, 14608.194336], [212.155914, 3562.191162], [213.146927, 3908.406982], [213.163559, 216365.03125], [215.179504, 52095.824219], [223.007736, 3686.308838], [225.163589, 11380.605469], [227.179245, 74901.351562], [229.19519, 20032.179688], [237.162384, 4639.853516], [239.179184, 26771.716797], [241.194672, 34842.613281], [247.147171, 3778.696777], [251.178391, 6446.710449], [253.195328, 42669.253906], [254.20256, 7064.68457], [255.181961, 3400.501221], [255.210373, 10081.670898], [258.147247, 4604.776855], [267.209442, 14167.363281], [269.224487, 3682.271729], [281.226807, 8933.496094], [282.234741, 3513.906006], [297.070892, 4074.832031], [297.256195, 3483.426758], [321.258179, 5787.043945], [323.272949, 246667.84375], [334.216339, 11424.620117], [350.210907, 15226.391602], [352.22699, 7373.649414], [366.243805, 6126.193359], [378.239716, 4417.925293], [424.299164, 14836.943359], [442.310089, 86834.992188], [442.368011, 7087.757324], [460.320557, 681422.4375], [478.331024, 118037.742188], [517.341431, 10741.916992], [547.511658, 3820.549072], [553.364563, 8926.560547], [571.372375, 7256.891113], [585.097412, 3872.955566], [602.036133, 3894.563232]], "ms2_explained_intensity": 0.9566}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.389000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-19(5-4-12-36-29(33(42)43)13-20-18-37-28-9-6-22(38)16-24(20)28)25-7-8-26-32-27(17-31(41)35(25,26)3)34(2)11-10-23(39)14-21(34)15-30(32)40/h6,9,16,18-19,21,23,25-27,29-32,36-41H,4-5,7-8,10-15,17H2,1-3H3,(H,42,43)/t19-,21+,23-,25-,26+,27+,29+,30-,31?,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358145", "EXTRACTSCAN": "1057", "SCANS": "6", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "6", "FORMULA": "C35H52N2O6", "INCHIAUX": "OCEBAQKWEMFLGF-ZKKHHCEXSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][#C][C][C][C][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0gvk-0941040000-fc52f1c3bc5580f875ff"}, "peaks": [[58.6175, 2843.929932], [62.373852, 2614.98999], [66.376251, 8105.529297], [66.647987, 2621.299316], [81.070358, 6938.276367], [82.347153, 2954.0979], [88.039673, 5601.42334], [92.550583, 13202.208984], [93.070541, 4941.272461], [95.085854, 8566.907227], [105.070282, 8460.966797], [107.085251, 3264.350098], [109.101173, 6226.45752], [114.055267, 6587.165039], [119.085564, 9617.03418], [120.081146, 7513.725098], [121.101723, 3340.088867], [123.116371, 4253.992188], [131.085434, 5385.760742], [132.08049, 4399.556152], [133.101074, 5435.30127], [134.059769, 36906.246094], [139.548843, 3366.431641], [142.086517, 3947.557861], [143.085281, 4581.274414], [145.101196, 11080.463867], [146.06012, 12965.749023], [147.116852, 5068.421387], [148.075577, 225561.453125], [148.087723, 6883.945312], [157.101013, 8647.9375], [158.060318, 8914.15625], [159.116714, 12806.962891], [160.075485, 48982.859375], [161.133331, 6407.224121], [162.054764, 146164.96875], [162.068558, 5590.929199], [169.101471, 6716.679688], [171.116638, 9684.675781], [173.132751, 6556.052246], [174.091156, 4039.574463], [183.11734, 6585.884277], [185.13295, 4654.074219], [186.055222, 16233.266602], [199.538269, 3374.801758], [201.165024, 6701.507812], [204.049286, 2866.712402], [204.065384, 222805.953125], [209.693161, 3610.32666], [211.147598, 8442.211914], [213.163132, 27622.021484], [215.178604, 4280.849121], [223.14743, 4122.37207], [225.163284, 4883.433105], [227.179977, 5862.020996], [229.194183, 3857.426514], [233.094009, 3467.864258], [239.17984, 6658.843262], [241.509735, 3330.278809], [251.179657, 6270.400391], [253.194412, 8365.921875], [265.506683, 3320.14917], [281.22879, 4859.569336], [321.257599, 11180.106445], [323.27359, 12120.853516], [352.300201, 3939.174805], [358.311371, 6568.85498], [363.005554, 3130.245361], [376.32132, 9953.618164], [385.002502, 3495.009766], [396.288544, 29612.681641], [414.299927, 13581.926758], [432.310577, 6807.939941], [515.368408, 3553.094971], [543.358276, 22645.193359], [561.36908, 46511.566406], [579.378845, 67174.304688], [597.289429, 4607.413574], [597.389221, 166114.046875]], "ms2_explained_intensity": 0.8504}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.400000", "EXACTMASS": "507.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C30H53NO5/c1-19(8-7-15-31-14-6-4-5-9-27(35)36)22-10-11-23-28-24(18-26(34)30(22,23)3)29(2)13-12-21(32)16-20(29)17-25(28)33/h19-26,28,31-34H,4-18H2,1-3H3,(H,35,36)/t19-,20+,21-,22-,23+,24+,25-,26?,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358146", "EXTRACTSCAN": "1058", "SCANS": "8", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "8", "FORMULA": "C30H53NO5", "INCHIAUX": "KPJSNODVDSLXRQ-XQUULLIKSA-N", "SELFIES": "[C][C@H1][Branch1][#C][C][C][C][N][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0a4i-2620490000-7da23c81f36ddff8aaa3"}, "peaks": [[56.488571, 7300.521973], [68.32885, 2364.588623], [69.070381, 2835.006836], [81.070412, 2594.480225], [83.086143, 2826.013428], [83.107719, 2450.622314], [92.55098, 14736.22168], [93.070107, 2986.391602], [95.085999, 5451.694336], [97.869888, 2988.961914], [98.097107, 4681.835938], [105.070442, 6950.362793], [107.085999, 7419.700195], [119.085564, 3682.559082], [121.101357, 6153.76709], [126.091949, 3020.443848], [129.069641, 3472.841797], [131.085861, 4995.940918], [133.101379, 4638.124023], [135.11644, 2784.188721], [143.085342, 3517.0979], [145.101196, 10711.686523], [147.116974, 4848.939941], [152.646683, 2762.403809], [157.101685, 4376.838867], [159.116714, 8691.279297], [161.132721, 8072.006836], [170.117523, 10081.753906], [171.117493, 3213.176758], [173.133163, 3288.577881], [174.058304, 2751.956543], [176.107147, 5066.973145], [181.103775, 2678.360352], [185.132217, 3873.639648], [200.164154, 3701.762451], [213.163666, 9838.258789], [215.17926, 4579.946289], [218.191299, 8131.711426], [223.112335, 3225.942871], [227.178711, 5771.123535], [232.207153, 2884.689453], [253.190933, 3364.07373], [323.273956, 12113.040039], [325.710785, 3222.545654], [441.264435, 4765.834473], [445.25293, 2795.80127], [454.369965, 22968.865234], [472.380005, 28961.091797], [490.391296, 28834.902344], [508.400238, 152143.3125], [508.47757, 5114.797363], [533.475281, 3182.368164]], "ms2_explained_intensity": 0.5614}, {"metadata": {"COMPOUND_NAME": "aspartame_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "671.427000", "EXACTMASS": "670.419", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C38H58N2O8/c1-22(9-8-16-39-29(21-33(44)45)35(46)40-30(36(47)48-4)17-23-10-6-5-7-11-23)26-12-13-27-34-28(20-32(43)38(26,27)3)37(2)15-14-25(41)18-24(37)19-31(34)42/h5-7,10-11,22,24-32,34,39,41-43H,8-9,12-21H2,1-4H3,(H,40,46)(H,44,45)/t22-,24+,25-,26-,27+,28+,29?,30?,31-,32?,34+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358147", "EXTRACTSCAN": "1059", "SCANS": "12", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "12", "FORMULA": "C38H58N2O8", "INCHIAUX": "INMMQDYNIXQKAI-POBJXHOISA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-02mi-2943104000-d39c27ad8317bf772049"}, "peaks": [[53.182892, 2678.965332], [55.05521, 3521.99292], [57.431351, 3196.009766], [58.06601, 16772.492188], [67.054993, 3494.83667], [68.599243, 5844.146484], [69.070534, 9148.277344], [70.600067, 6007.173828], [72.601402, 4396.845215], [74.602448, 5320.563477], [79.055023, 6048.265625], [81.070457, 18864.919922], [83.08606, 4982.017578], [84.045052, 4937.163574], [84.081337, 17433.839844], [91.054771, 10931.709961], [92.548103, 8168.186035], [92.554352, 11371.697266], [93.070221, 11777.790039], [95.086182, 22675.509766], [98.096649, 7867.72998], [99.410751, 3628.4729], [102.055023, 5383.000488], [105.070427, 23772.357422], [107.085991, 22121.892578], [109.101669, 14297.017578], [112.112267, 13543.101562], [117.069992, 7186.434082], [119.085854, 23782.505859], [120.080994, 82439.96875], [120.869186, 3930.713135], [121.065353, 6513.998535], [121.101418, 14307.918945], [123.116951, 6665.897461], [128.070282, 5329.580078], [129.069992, 4073.317383], [131.048676, 5307.202637], [131.085403, 21448.636719], [132.080902, 9517.496094], [133.101257, 16952.917969], [135.116623, 9742.674805], [142.077576, 4676.598145], [143.085342, 26430.517578], [145.101151, 44424.253906], [146.059769, 3933.115479], [147.116196, 18213.878906], [149.132538, 5279.404785], [155.085281, 6757.886719], [156.102295, 7994.818848], [157.100983, 37375.785156], [159.116653, 36796.949219], [161.132355, 20808.587891], [163.075653, 4906.954102], [169.101242, 20098.894531], [171.116257, 33950.277344], [173.132675, 25451.083984], [175.148315, 5343.962891], [180.101715, 51196.8125], [181.101471, 4157.415527], [183.116821, 16394.068359], [185.132294, 19304.984375], [187.148178, 14799.661133], [189.163742, 4586.57373], [192.102081, 5844.428223], [195.117004, 10878.205078], [195.223679, 3529.435059], [197.132111, 13732.459961], [199.148239, 12623.820312], [200.070465, 11195.100586], [201.162964, 5173.502441], [209.132675, 8809.058594], [211.14772, 43615.601562], [213.163467, 72321.296875], [215.179276, 17331.892578], [223.147263, 8593.273438], [225.163513, 20629.498047], [227.179535, 30641.310547], [229.194778, 7794.617676], [235.107498, 4619.641113], [237.163635, 4081.019775], [239.179688, 20602.443359], [241.194763, 11450.931641], [247.107178, 8014.385254], [251.17923, 23754.46875], [253.194748, 24220.457031], [255.209503, 6520.662109], [258.220184, 8581.871094], [263.180786, 4008.807861], [265.194702, 15659.935547], [267.211029, 6782.587402], [277.195374, 4372.999512], [279.210938, 8061.869141], [281.226532, 8820.774414], [295.128601, 3911.221436], [295.239197, 6279.533203], [303.169708, 4557.818848], [319.239746, 5521.533691], [321.257446, 46998.515625], [323.27359, 48346.054688], [333.143219, 5771.291016], [339.267212, 7860.470215], [341.283234, 4983.132812], [350.283356, 48192.125], [366.31485, 91084.328125], [368.295013, 7736.658203], [384.324951, 25187.578125], [392.19162, 4314.123047], [392.293549, 5448.544434], [402.338684, 6417.961914], [409.202301, 4459.246582], [410.208435, 8419.716797], [410.304565, 62673.835938], [427.209503, 10492.662109], [428.214905, 16224.972656], [428.315033, 6649.796387], [456.630249, 3986.176025], [478.306732, 5096.575195], [492.543213, 3817.743408], [557.374084, 22963.398438], [575.380676, 10588.28125], [617.298706, 5837.557617], [617.39447, 112365.351562], [635.405212, 108990.460938], [653.415283, 86114.039062], [671.42627, 97762.960938]], "ms2_explained_intensity": 0.9128}, {"metadata": {"COMPOUND_NAME": "Citrulline_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.401000", "EXACTMASS": "551.393", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C30H53N3O6/c1-17(6-4-12-32-23(27(37)38)7-5-13-33-28(31)39)20-8-9-21-26-22(16-25(36)30(20,21)3)29(2)11-10-19(34)14-18(29)15-24(26)35/h17-26,32,34-36H,4-16H2,1-3H3,(H,37,38)(H3,31,33,39)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358148", "EXTRACTSCAN": "1060", "SCANS": "14", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "14", "FORMULA": "C30H53N3O6", "INCHIAUX": "RTLDNEJLAASRHU-VTPBULFPSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][=Branch1][C][C][C][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0ue9-3831390000-b9c0053901de323b13b2"}, "peaks": [[54.616268, 2256.98999], [59.980099, 2541.678467], [61.377522, 2865.509766], [62.518929, 2361.267334], [63.142891, 2114.527588], [67.054901, 3618.234131], [67.674957, 2659.124512], [70.065826, 7618.004883], [92.550484, 12360.977539], [93.070351, 5403.941895], [95.086052, 7183.833008], [102.091507, 2992.705078], [105.070236, 6602.568359], [107.085854, 4876.392578], [113.071419, 6892.800293], [113.224678, 2360.648438], [115.921532, 2679.336182], [119.085487, 5907.051758], [120.22316, 2676.321289], [133.10141, 3715.198975], [135.117294, 3779.080322], [143.08548, 5056.159668], [145.101135, 9514.518555], [147.117065, 8234.484375], [149.070816, 9935.978516], [151.075546, 4091.208008], [157.101166, 5409.47998], [158.246216, 2977.298828], [159.116669, 6529.838867], [161.132294, 7136.931641], [171.076538, 4536.175293], [171.117279, 7048.838867], [171.692413, 2893.645264], [173.132507, 7234.026855], [189.164001, 3427.560303], [197.092209, 10067.246094], [197.131546, 3969.688721], [197.276566, 3574.848145], [201.164139, 5917.247559], [213.163651, 18381.572266], [215.180206, 3753.944824], [227.179031, 9440.62793], [241.194427, 6176.876953], [251.242752, 2951.967529], [253.194077, 4131.46582], [323.273285, 24736.886719], [424.178375, 5807.661621], [438.334839, 4931.228027], [481.341736, 25770.275391], [499.351044, 18597.412109], [516.378357, 12417.992188], [517.364075, 16104.386719], [534.387756, 19682.267578], [535.375, 21864.414062], [552.399475, 76686.617188]], "ms2_explained_intensity": 0.7138}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.358000", "EXACTMASS": "523.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O", "INCHI": "InChI=1S/C29H49NO7/c1-16(6-5-11-30-23(27(35)36)15-37-17(2)31)20-7-8-21-26-22(14-25(34)29(20,21)4)28(3)10-9-19(32)12-18(28)13-24(26)33/h16,18-26,30,32-34H,5-15H2,1-4H3,(H,35,36)/t16-,18+,19-,20-,21+,22+,23+,24-,25?,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358149", "EXTRACTSCAN": "1061", "SCANS": "20", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "20", "FORMULA": "C29H49NO7", "INCHIAUX": "GFLKPAWAKPBPSS-MJODYGIKSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][P][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-1941420000-3345a594fac1a953f169"}, "peaks": [[52.258282, 3395.697998], [53.196011, 2172.169189], [54.259251, 2600.664795], [55.750271, 2514.067139], [69.070648, 3229.556396], [69.870583, 2792.355713], [76.019623, 2574.116943], [77.425034, 2677.576416], [81.070419, 8226.689453], [84.081512, 3105.364746], [84.565086, 2727.858154], [90.724228, 2545.696289], [91.054764, 5155.406738], [92.550583, 11884.939453], [92.556557, 4760.730957], [93.070351, 9635.263672], [95.086014, 12134.413086], [95.585213, 2723.035889], [100.03952, 6785.796875], [105.070198, 12411.402344], [107.085983, 14243.199219], [109.101578, 9210.15918], [117.069748, 3257.449219], [118.085533, 3211.328857], [119.085716, 11520.65332], [121.101173, 9751.890625], [123.116699, 4158.361328], [126.054878, 5040.604004], [131.033951, 6464.993652], [131.085434, 9143.37207], [133.101227, 12784.120117], [135.116653, 7282.48877], [136.172256, 2680.785645], [137.617218, 2688.055908], [139.276535, 2665.720459], [142.458725, 3095.144531], [143.085266, 12086.517578], [144.065277, 3158.361816], [145.1008, 25368.039062], [147.116745, 12099.378906], [149.132797, 3807.212402], [156.102234, 4371.117188], [157.101044, 15211.727539], [159.116486, 20289.419922], [160.043243, 2586.99585], [160.059845, 4347.633789], [161.132065, 14108.957031], [169.100708, 4368.679199], [171.116348, 15656.954102], [173.132874, 14580.445312], [175.148178, 6868.230469], [176.106812, 33455.964844], [177.110184, 11680.430664], [183.11673, 6922.277832], [185.132278, 9533.720703], [186.076126, 10952.916016], [187.148285, 8108.294434], [189.163864, 5371.670898], [199.147598, 11067.674805], [201.164749, 6540.38623], [208.112991, 4623.364258], [211.148117, 7711.325195], [213.163361, 45424.457031], [215.178345, 15087.694336], [227.179977, 13679.176758], [229.195114, 8608.863281], [231.32663, 3515.571533], [239.179398, 3676.189941], [241.194565, 11214.503906], [253.194595, 13398.461914], [255.210495, 3956.348145], [267.211548, 5708.327637], [273.12085, 29681.216797], [274.123657, 35176.875], [281.227936, 4182.696289], [323.272583, 57647.1875], [362.986053, 2940.110352], [366.314484, 4550.458008], [380.386047, 3175.291016], [410.306213, 19886.128906], [428.31488, 7296.156738], [452.319275, 3143.456299], [457.259735, 4604.63623], [470.325745, 88204.429688], [488.335907, 49019.300781], [506.347382, 49746.054688], [524.356934, 54102.539062], [545.235046, 3034.537354]], "ms2_explained_intensity": 0.8679}, {"metadata": {"COMPOUND_NAME": "Methionine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.361000", "EXACTMASS": "509.354", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C29H51NO4S/c1-18(6-5-14-30-25(27(33)34)11-15-35-4)21-7-8-22-20-17-26(32)24-16-19(31)9-12-29(24,3)23(20)10-13-28(21,22)2/h18-26,30-32H,5-17H2,1-4H3,(H,33,34)/t18-,19-,20+,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-hyodeoxycholicacid_Amine_batch1_P6_A3_2.mzML:scan:1386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358150", "EXTRACTSCAN": "1062", "SCANS": "29", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "29", "FORMULA": "C29H51NO4S", "INCHIAUX": "HAUPTPHGRHEFFB-DYSSBRAASA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-3910560000-8c922d47c46070e10483"}, "peaks": [[50.146179, 2300.659668], [51.557018, 2209.22168], [52.70414, 2571.609863], [53.636639, 2620.628174], [54.705311, 6014.749023], [55.054939, 3337.833984], [56.05014, 5196.558594], [56.374989, 2788.933105], [56.70665, 15636.529297], [67.054878, 6193.841797], [67.436829, 3079.217529], [69.07045, 7903.876953], [73.011192, 5136.654297], [79.054893, 6265.923828], [81.070457, 20052.955078], [90.037819, 10859.024414], [91.054878, 7084.931152], [92.551407, 16463.621094], [93.070328, 14890.999023], [95.085869, 23794.404297], [97.06514, 3907.068604], [97.102043, 3122.18335], [101.583214, 2811.802979], [102.037621, 4146.321777], [104.053207, 12535.633789], [105.070259, 16819.353516], [107.085632, 19449.773438], [109.101433, 18257.990234], [117.06987, 3023.561279], [118.032463, 3783.559082], [119.085381, 16290.767578], [121.101044, 20936.808594], [121.460297, 2557.89502], [123.11657, 5933.510254], [130.068436, 25460.541016], [131.085495, 12858.641602], [133.10112, 17023.132812], [135.116592, 25394.878906], [140.786652, 3030.617188], [143.085144, 5122.33252], [145.100967, 16358.378906], [147.116577, 20278.064453], [149.132172, 18367.1875], [150.058395, 3248.632324], [157.101456, 8774.892578], [158.099594, 6607.772949], [159.116211, 22365.90625], [160.115387, 4555.921875], [161.132111, 36833.757812], [161.143433, 3510.898682], [163.147675, 14560.186523], [170.100464, 3612.012939], [171.116089, 5103.51416], [173.131958, 15687.383789], [174.056351, 3117.877686], [174.117996, 3030.915283], [175.147797, 13873.473633], [181.101715, 2694.67627], [185.132431, 4350.081543], [187.148605, 8322.602539], [188.073761, 4843.433594], [189.164169, 9620.304688], [199.148392, 9174.043945], [201.164185, 13069.522461], [203.180008, 6877.45459], [213.16478, 8537.963867], [215.17926, 18317.277344], [217.194656, 5763.693848], [227.179672, 7924.257324], [229.195633, 7431.14502], [239.177902, 4638.536133], [241.19455, 3986.926758], [243.211273, 6136.469727], [254.203552, 5066.053711], [255.211884, 4330.311523], [269.228394, 4416.71875], [307.475952, 3099.413086], [321.257111, 8034.321777], [323.274933, 5089.768555], [325.289642, 12466.914062], [339.266907, 7028.663086], [398.340027, 6468.866699], [414.318909, 11520.013672], [416.349884, 4614.081543], [432.328491, 39316.121094], [450.339355, 24056.568359], [474.342163, 43870.511719], [492.350677, 131857.265625], [510.36142, 302441.96875], [510.441681, 6571.571289]], "ms2_explained_intensity": 0.707}, {"metadata": {"COMPOUND_NAME": "3-Hydroxyanthranilic acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.348000", "EXACTMASS": "529.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNc1c(O)cccc1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C31H47NO6/c1-17(6-5-13-32-28-20(29(37)38)7-4-8-24(28)34)21-9-10-22-27-23(16-26(36)31(21,22)3)30(2)12-11-19(33)14-18(30)15-25(27)35/h4,7-8,17-19,21-23,25-27,32-36H,5-6,9-16H2,1-3H3,(H,37,38)/t17-,18+,19-,21-,22+,23+,25-,26?,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358151", "EXTRACTSCAN": "1063", "SCANS": "38", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "38", "FORMULA": "C31H47NO6", "INCHIAUX": "NMTUHVDGFLCXKS-HBYNISMRSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][Branch1][C][C][C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-03l3-3921120000-91dc8ceb11cf22c67e6f"}, "peaks": [[51.476681, 2244.119629], [56.938271, 2338.410156], [63.61969, 2831.483398], [63.92704, 2573.769287], [80.726768, 2811.267822], [81.070374, 4077.601562], [83.049767, 2670.215332], [92.549217, 13451.546875], [92.55555, 4918.802734], [93.07048, 3165.410889], [95.085609, 5012.771484], [101.060631, 2830.30957], [105.070099, 9865.771484], [106.413139, 3084.759277], [107.085709, 6666.291504], [109.10141, 4212.883301], [117.078163, 2955.703125], [118.470299, 2728.406738], [119.085381, 6897.26416], [121.101196, 3583.015381], [131.085663, 5018.498047], [133.101227, 11306.050781], [135.117004, 5681.650879], [136.075272, 3496.935303], [143.085434, 4296.995117], [144.268631, 2913.862061], [145.100937, 10830.621094], [147.116638, 6499.62793], [157.101181, 6410.995605], [159.116776, 6869.354492], [161.132538, 4192.638672], [163.384201, 2854.787598], [171.115692, 3900.964111], [173.133072, 3867.001221], [175.148056, 3601.697998], [199.148163, 4204.339844], [213.164169, 12887.198242], [215.179459, 3869.100342], [227.179871, 5275.40918], [229.194748, 4867.195312], [232.351334, 3332.050537], [233.40892, 2660.838379], [253.194122, 5615.40625], [281.223969, 2873.081055], [323.271637, 19261.126953], [476.315155, 10661.088867], [489.289795, 3596.625], [494.325073, 10494.266602], [512.335938, 13663.292969], [530.35022, 12336.685547], [532.806396, 3118.79126]], "ms2_explained_intensity": 0.7781}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "451.353000", "EXACTMASS": "450.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C26H46N2O4/c1-15(6-5-11-27-28-16(2)29)19-7-8-20-24-21(14-23(32)26(19,20)4)25(3)10-9-18(30)12-17(25)13-22(24)31/h15,17-24,27,30-32H,5-14H2,1-4H3,(H,28,29)/t15-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358152", "EXTRACTSCAN": "1064", "SCANS": "39", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "39", "FORMULA": "C26H46N2O4", "INCHIAUX": "CICBMSGSTHCNLN-YSFFVUKKSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-01vk-1935000000-0a88d163e3c755212014"}, "peaks": [[52.67506, 201416.015625], [55.05479, 625525.0625], [60.045071, 347955.34375], [60.82251, 209098.0], [65.039307, 214344.484375], [67.055061, 1863872.125], [69.070663, 2424957.0], [71.060867, 552858.4375], [75.056023, 3475565.75], [79.051422, 216175.53125], [79.054871, 2252680.75], [81.070503, 5661913.0], [82.065536, 634550.0625], [82.41729, 201732.6875], [83.086052, 1462207.375], [84.081108, 592345.1875], [87.050491, 254122.734375], [87.055847, 5301142.0], [91.054626, 2401066.75], [92.55307, 1143518.625], [93.064583, 302774.875], [93.070396, 5166272.5], [95.049538, 363510.96875], [95.086014, 7443436.0], [96.0812, 479944.5], [97.101463, 724884.25], [99.091919, 458278.4375], [99.329018, 244025.09375], [101.07151, 380786.5625], [101.107674, 478937.9375], [105.070236, 8041489.5], [107.085831, 7536164.5], [109.09446, 413577.09375], [109.101448, 6083646.0], [110.096626, 769586.6875], [111.116508, 230570.140625], [113.063873, 330234.375], [113.071198, 3499882.75], [117.069969, 2108460.25], [119.085701, 9672954.0], [121.093262, 395174.8125], [121.101372, 5637296.5], [122.095833, 259183.765625], [123.11702, 2923269.75], [124.11219, 666936.0], [127.086548, 315799.21875], [128.062271, 276087.4375], [129.069855, 1546816.0], [131.075882, 402729.15625], [131.085464, 6645513.0], [133.101135, 8461048.0], [135.11676, 6344017.5], [137.132278, 656103.4375], [141.069809, 478017.875], [141.102066, 9863950.0], [142.077148, 624176.6875], [143.08551, 6313937.5], [143.117859, 6557327.5], [144.092819, 646121.25], [145.101105, 17356156.0], [145.110489, 276530.03125], [145.112961, 374416.5625], [147.116638, 7816724.5], [149.122971, 301116.25], [149.132614, 3784721.25], [155.085419, 985885.25], [155.117249, 1187606.375], [156.093216, 941346.4375], [157.088028, 341276.6875], [157.101151, 11378979.0], [157.133331, 386149.5], [158.10878, 483186.0], [159.116714, 16416865.0], [159.126984, 189018.6875], [161.118729, 487314.34375], [161.132309, 12522626.0], [161.143036, 178872.859375], [163.147797, 2635209.5], [165.127777, 285495.34375], [169.101242, 1249457.0], [169.133575, 1833209.75], [170.108566, 372273.96875], [171.116653, 8118745.5], [171.1315, 449600.53125], [172.124619, 430395.125], [173.13237, 8677575.0], [175.147842, 4490734.0], [176.143524, 448615.78125], [177.163849, 719141.1875], [181.133377, 925215.4375], [183.116547, 1742014.125], [183.149002, 4286192.5], [184.124207, 466757.3125], [185.132324, 5814907.5], [187.147995, 4437471.0], [189.163589, 3481322.5], [191.179199, 300395.5], [196.124786, 441278.125], [197.132812, 1851906.0], [197.163788, 1180525.875], [198.140137, 581162.25], [199.147888, 7897624.0], [201.163773, 5366788.5], [203.179443, 1110828.0], [211.14801, 2134952.75], [213.163544, 28733464.0], [215.179291, 9859702.0], [217.195175, 842119.125], [225.163971, 1346393.125], [227.156479, 500902.125], [227.179199, 12634665.0], [227.196457, 218455.296875], [228.173737, 1060121.25], [229.194763, 6284515.5], [231.174881, 248019.4375], [231.210159, 480394.40625], [239.179886, 2044924.25], [241.194824, 6902329.5], [243.209076, 495957.09375], [245.202637, 1101053.625], [251.181335, 240110.9375], [253.194916, 5488273.0], [254.202332, 481892.78125], [255.210709, 1792839.5], [259.115417, 237921.796875], [267.210663, 3467192.25], [269.225861, 772299.125], [275.211823, 941099.125], [281.225372, 1696650.625], [287.211487, 4313944.0], [289.22818, 726946.6875], [295.241455, 712654.375], [297.256104, 611321.5], [301.225494, 537367.0625], [301.262115, 208867.296875], [303.242432, 502585.5625], [317.257202, 334170.8125], [321.25708, 743115.625], [323.272949, 62620024.0], [338.283417, 2897607.0], [341.285095, 1248374.0], [343.274841, 448481.9375], [355.273712, 582111.0], [355.310852, 5984113.5], [373.320923, 413821.1875], [397.320953, 55635636.0], [415.331085, 10153064.0], [433.341705, 1830246.625]], "ms2_explained_intensity": 0.9778}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "451.353000", "EXACTMASS": "450.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C26H46N2O4/c1-15(6-5-11-27-28-16(2)29)19-7-8-20-24-21(14-23(32)26(19,20)4)25(3)10-9-18(30)12-17(25)13-22(24)31/h15,17-24,27,30-32H,5-14H2,1-4H3,(H,28,29)/t15-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358153", "EXTRACTSCAN": "1065", "SCANS": "40", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "40", "FORMULA": "C26H46N2O4", "INCHIAUX": "CICBMSGSTHCNLN-YSFFVUKKSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0ufr-1961000000-40d1eeff03644e4130ec"}, "peaks": [[55.054981, 3690.26416], [56.050331, 57520.304688], [57.058121, 3296.631104], [58.065979, 11203.457031], [67.055069, 4687.276367], [69.070587, 6128.98877], [70.032928, 2955.106934], [70.065964, 3304.419678], [71.073418, 3243.770508], [75.056053, 8575.166016], [79.054779, 3548.541992], [81.070419, 11754.842773], [82.065681, 62933.113281], [85.046043, 37434.527344], [87.055878, 8570.999023], [91.054657, 12071.31543], [92.548561, 5974.688477], [92.554527, 7249.086426], [93.070236, 14973.519531], [95.049553, 27265.085938], [95.086121, 13903.985352], [95.722122, 3435.487061], [98.041473, 7271.51709], [100.056953, 19695.412109], [100.075974, 34814.648438], [101.040871, 8392.901367], [105.070168, 18538.052734], [106.021278, 2603.426025], [107.085823, 10101.118164], [109.065178, 6324.919434], [109.101517, 12742.443359], [111.044411, 13901.319336], [112.056587, 4564.779297], [113.071098, 5946.494141], [114.072777, 3205.421387], [117.070152, 4159.373047], [119.085907, 18803.429688], [121.065117, 15160.911133], [121.101334, 10024.839844], [122.036079, 7594.532715], [123.04406, 34832.234375], [123.116493, 3561.330811], [125.075462, 27067.669922], [126.072113, 519691.21875], [131.085663, 11240.587891], [133.101379, 13386.367188], [135.117004, 12080.904297], [136.03244, 70950.90625], [136.051559, 8297.584961], [137.05957, 25410.441406], [139.855972, 2971.776123], [141.102112, 11641.250977], [143.085617, 12909.56543], [143.117905, 10935.818359], [144.082474, 78015.453125], [145.101059, 24256.730469], [147.116791, 12293.663086], [148.075363, 4995.185547], [149.132004, 8278.222656], [151.05603, 72158.804688], [151.074997, 42466.234375], [154.066223, 3601.617676], [155.085358, 3855.932373], [156.080841, 3198.885742], [157.101105, 12737.813477], [159.11702, 16228.853516], [161.06427, 12985.866211], [161.132355, 22645.994141], [163.147156, 4888.960938], [167.073441, 6112.009766], [168.080582, 13768.167969], [168.101791, 7863.566895], [169.10144, 4760.258789], [171.116272, 16365.353516], [173.132309, 13003.948242], [175.147812, 6693.37793], [176.087524, 11875.958984], [180.101639, 312333.875], [180.118057, 6267.344238], [181.104324, 5141.119629], [182.096024, 13247.496094], [183.067978, 4214.207031], [183.115753, 3505.155273], [184.075668, 16914.205078], [185.132172, 11576.291992], [187.148453, 8570.268555], [189.163239, 6381.089355], [192.081284, 8160.09375], [193.088806, 6069.606445], [194.09639, 51262.695312], [196.075546, 46805.933594], [197.133011, 3702.950928], [198.140869, 4154.54248], [199.148026, 13696.025391], [201.163834, 9136.866211], [204.080902, 5286.381836], [206.100601, 3026.861816], [206.11731, 85352.203125], [207.120132, 5140.697266], [210.071838, 4191.666016], [210.091019, 103447.195312], [211.148651, 4730.180176], [213.163589, 32821.414062], [215.178207, 15523.698242], [217.089828, 3409.625977], [222.072174, 3576.645752], [222.090881, 78631.257812], [224.126999, 19469.119141], [225.163315, 4390.347168], [227.17894, 21863.853516], [229.159576, 3419.112793], [229.195267, 6392.644531], [232.113678, 36704.347656], [236.087265, 9887.78418], [238.067032, 29076.929688], [239.177933, 5668.636719], [240.082581, 23498.414062], [241.194748, 14240.520508], [249.127441, 25697.982422], [250.124146, 646458.875], [253.195358, 5528.004395], [265.133484, 4008.96167], [266.098236, 59016.460938], [267.209106, 6213.897949], [268.134857, 67456.734375], [281.22583, 4023.647949], [283.144623, 8318.200195], [287.211456, 5066.442383], [291.129578, 91244.992188], [309.14032, 145962.90625], [319.239594, 4804.589355], [323.23526, 5817.096191], [323.272888, 92895.429688], [327.149048, 7447.875977], [337.251221, 5358.776367], [355.310059, 5112.797363], [371.310547, 4645.540039], [373.319824, 4887.236328], [397.318481, 77950.054688], [398.311676, 4476.082031], [407.195374, 18757.023438], [415.181396, 8250.142578], [415.334625, 21629.724609], [433.192383, 37101.433594], [451.204071, 52097.410156], [451.351593, 3779.547363]], "ms2_explained_intensity": 0.706}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "468.378000", "EXACTMASS": "450.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C26H46N2O4/c1-15(6-5-11-27-28-16(2)29)19-7-8-20-24-21(14-23(32)26(19,20)4)25(3)10-9-18(30)12-17(25)13-22(24)31/h15,17-24,27,30-32H,5-14H2,1-4H3,(H,28,29)/t15-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358154", "EXTRACTSCAN": "1066", "SCANS": "41", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "41", "FORMULA": "C26H46N2O4", "INCHIAUX": "CICBMSGSTHCNLN-YSFFVUKKSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0002-1946100000-5c66f530b70436154274"}, "peaks": [[50.149929, 4377.303711], [53.663422, 2755.316162], [54.245071, 3544.743164], [55.054871, 12634.250977], [55.761021, 3271.438721], [60.044998, 3933.481689], [62.7747, 2836.939941], [64.03743, 3140.725098], [67.055054, 36711.953125], [69.045288, 3309.48291], [69.070648, 40049.945312], [70.065681, 4603.941406], [71.060913, 12416.452148], [71.801788, 3552.935303], [75.055992, 76153.140625], [79.054893, 38845.503906], [81.070511, 116151.546875], [82.065498, 11539.21582], [83.086166, 22661.330078], [84.081268, 10524.205078], [85.064972, 7025.137695], [87.050591, 5141.688965], [87.05587, 97569.476562], [91.054649, 47223.691406], [92.551697, 24833.158203], [93.070381, 91976.617188], [95.079758, 3551.459717], [95.085983, 145072.203125], [96.08094, 8599.288086], [97.101334, 11695.904297], [99.091957, 7379.468262], [101.060066, 39966.320312], [101.070763, 8554.262695], [101.107712, 7024.271484], [105.063118, 5294.181152], [105.070213, 143678.765625], [107.085876, 154837.25], [108.081123, 4108.239258], [109.064842, 6701.958984], [109.094383, 7276.961426], [109.101486, 115319.59375], [110.096497, 7237.366211], [111.116867, 5465.157715], [113.071243, 56703.597656], [115.054497, 6285.050293], [116.273682, 3786.387207], [117.070107, 34216.808594], [119.085732, 169879.796875], [119.094467, 7487.62793], [121.101303, 121718.140625], [122.096161, 4824.747559], [123.080597, 7773.765137], [123.116982, 56524.078125], [124.11235, 18385.810547], [127.075249, 7822.373047], [127.086411, 6045.519531], [128.061432, 5592.129395], [129.070282, 21001.425781], [131.085556, 115447.007812], [133.101181, 159917.484375], [135.080399, 4916.184082], [135.116791, 130067.9375], [137.132233, 12613.460938], [138.12767, 4734.950684], [141.091583, 6445.208984], [141.101974, 160703.90625], [142.077209, 8880.959961], [143.085571, 119043.1875], [143.106598, 11440.226562], [143.117676, 103645.210938], [144.093323, 9664.404297], [145.10112, 313897.65625], [145.110214, 4947.268066], [145.112961, 6143.959473], [147.116776, 169368.671875], [149.095779, 5748.580566], [149.132538, 72589.335938], [153.102448, 4543.328125], [155.085129, 16470.371094], [155.117523, 16103.831055], [156.093185, 11990.801758], [157.101089, 226431.15625], [157.111191, 2720.849854], [159.116745, 345601.03125], [159.127213, 5768.114746], [159.130371, 7058.049316], [161.118668, 8891.235352], [161.132324, 229179.734375], [163.111511, 4345.041016], [163.147858, 51725.949219], [165.126633, 7252.327148], [169.101288, 36598.328125], [169.133606, 26760.878906], [170.108673, 6956.555664], [171.116653, 182929.59375], [173.132294, 174785.296875], [175.111191, 8590.270508], [175.147903, 97260.03125], [177.16333, 16942.849609], [181.100616, 6335.606445], [181.133606, 17767.486328], [183.116867, 38210.273438], [183.132965, 6444.133301], [183.149704, 63327.128906], [184.124191, 5570.58252], [185.07103, 6118.168457], [185.132339, 125595.34375], [185.145874, 3224.75], [187.111984, 6592.29248], [187.148087, 106458.101562], [189.127945, 9911.482422], [189.163544, 60125.246094], [194.547379, 4104.144531], [195.117279, 5402.347656], [196.075821, 4706.283203], [196.1241, 10210.171875], [197.132629, 33844.09375], [197.164841, 22056.992188], [198.139526, 7666.506836], [199.147934, 166157.671875], [201.163574, 120725.195312], [203.141815, 4976.297363], [203.178818, 22927.583984], [209.133026, 44482.152344], [209.151352, 6372.867188], [211.148056, 76341.484375], [212.154816, 3673.792236], [213.065872, 61473.386719], [213.163528, 573430.9375], [215.179245, 181204.796875], [217.157669, 4585.779297], [217.195206, 10723.515625], [222.091354, 13309.245117], [223.147766, 14022.179688], [225.163254, 43982.378906], [227.144867, 45375.742188], [227.179108, 251577.171875], [227.703201, 4196.916992], [228.174622, 10675.339844], [229.159149, 29971.664062], [229.194885, 113885.398438], [229.217728, 6875.118164], [231.173431, 11807.863281], [231.210022, 4808.53125], [235.169098, 5875.491699], [237.163483, 15436.898438], [239.179169, 45854.945312], [241.156799, 11273.230469], [241.194809, 147795.390625], [241.215179, 3146.460938], [243.174255, 12535.566406], [243.210526, 12853.441406], [245.153152, 9739.78418], [245.202698, 21158.734375], [247.216385, 4116.842285], [249.186478, 4975.12793], [251.177032, 4882.529297], [253.194672, 104677.921875], [254.201355, 8206.426758], [255.172867, 10111.025391], [255.209473, 33999.734375], [257.227295, 4726.916992], [259.214569, 4134.402344], [263.206268, 4461.227539], [265.195557, 6846.581055], [267.210938, 49418.949219], [269.225983, 9826.049805], [275.211975, 13332.175781], [277.192963, 7355.546875], [277.220642, 4011.999268], [281.226044, 40428.171875], [287.212006, 62999.835938], [289.223175, 14955.094727], [291.240173, 4012.275391], [293.22525, 6793.973145], [295.210999, 4823.978027], [295.241882, 23263.003906], [297.257904, 7679.511719], [301.222748, 7989.831543], [303.235352, 14178.639648], [309.25647, 5694.474609], [315.237274, 5849.502441], [319.24173, 94635.875], [321.256836, 10507.267578], [323.27298, 1112013.75], [324.278564, 4655.321289], [337.219543, 4340.523926], [337.251953, 173118.890625], [338.283356, 56798.125], [341.255829, 2971.220703], [341.285156, 32986.910156], [343.2724, 17459.585938], [355.265808, 28824.048828], [355.31076, 100016.265625], [356.29834, 3927.57666], [373.321777, 7456.996094], [397.317383, 1921692.0], [415.329529, 687082.75], [433.342163, 187157.71875], [451.352264, 83621.351562], [461.035645, 4733.795898]], "ms2_explained_intensity": 0.9811}, {"metadata": {"COMPOUND_NAME": "Aminophenol_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.358000", "EXACTMASS": "485.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C30H47NO4/c1-18(5-4-14-31-20-6-8-21(32)9-7-20)23-10-11-24-28-25(17-27(35)30(23,24)3)29(2)13-12-22(33)15-19(29)16-26(28)34/h6-9,18-19,22-28,31-35H,4-5,10-17H2,1-3H3/t18-,19+,22-,23-,24+,25+,26-,27?,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358155", "EXTRACTSCAN": "1067", "SCANS": "45", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "45", "FORMULA": "C30H47NO4", "INCHIAUX": "PUAWEASSENEAHB-HVMNKBCFSA-N", "SELFIES": "[C][C@H1][Branch1][S][C][C][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0hu9-1942500000-754b5da51c84f3c5ae00"}, "peaks": [[50.037239, 420314.6875], [52.038361, 352976.46875], [52.324188, 94685.804688], [54.039619, 362386.65625], [55.055111, 123726.109375], [60.54311, 83067.039062], [65.404991, 95315.054688], [67.054962, 598575.4375], [69.070732, 523963.0625], [69.073891, 113679.671875], [79.054764, 421443.75], [81.070488, 1314102.125], [83.086182, 210488.96875], [91.054832, 517711.21875], [92.550301, 652249.875], [93.070427, 1476901.125], [95.049332, 190145.421875], [95.086029, 1868982.625], [97.101379, 184645.0625], [105.070251, 2035926.0], [107.085854, 1737828.25], [109.065453, 173782.0], [109.101517, 1601658.0], [110.060387, 1389430.0], [117.069946, 349483.84375], [119.085693, 1673141.375], [121.101463, 1382819.75], [122.060173, 2219488.0], [123.116966, 648581.375], [129.069885, 347348.8125], [131.049255, 257082.34375], [131.085648, 1456671.25], [133.101166, 2099708.25], [135.11676, 1554147.0], [142.078125, 135502.1875], [143.085602, 1525476.0], [145.101151, 3495560.25], [147.116699, 1745544.75], [148.07547, 2018037.0], [149.132278, 812307.25], [155.08493, 226142.171875], [156.092575, 183167.671875], [157.101151, 1766220.75], [159.116638, 2845669.5], [161.132294, 2194414.25], [163.147537, 638881.8125], [169.101364, 386057.21875], [170.109283, 123130.273438], [171.116547, 1995316.375], [173.132309, 1675089.25], [175.148056, 1031165.0625], [177.1633, 138016.828125], [178.122421, 1892714.625], [183.116959, 239020.828125], [184.124878, 222458.953125], [185.132187, 1218574.375], [187.147873, 1042013.4375], [189.163559, 802944.625], [197.132919, 541436.1875], [199.148056, 1421398.5], [201.1633, 1298929.75], [203.179443, 382517.03125], [211.14772, 685918.5625], [213.147476, 111541.09375], [213.163559, 7560836.0], [215.179352, 2687541.75], [217.195511, 176299.46875], [225.163864, 348135.5], [227.179108, 3498921.25], [227.200546, 224978.234375], [229.19487, 1429659.625], [231.174545, 229593.078125], [239.179276, 462037.125], [241.194672, 1564612.75], [245.189804, 235080.9375], [253.194702, 1813040.25], [254.202271, 231528.75], [255.210205, 454359.71875], [267.210602, 714553.75], [269.226196, 327293.4375], [281.226654, 582691.25], [301.703644, 139480.28125], [314.402466, 108944.757812], [323.272919, 12143589.0], [341.283875, 1586836.25], [398.240265, 138819.0625], [404.06308, 112358.617188], [425.860596, 109529.0625], [432.325897, 7091805.0], [450.33609, 8102212.0], [468.279175, 250207.703125], [468.346619, 6602517.0], [486.357361, 7420314.0]], "ms2_explained_intensity": 0.9084}, {"metadata": {"COMPOUND_NAME": "anisidine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.373000", "EXACTMASS": "499.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NCCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(O)[C@]23C)cc1", "INCHI": "InChI=1S/C31H49NO4/c1-19(6-5-15-32-21-7-9-23(36-4)10-8-21)24-11-12-25-29-26(18-28(35)31(24,25)3)30(2)14-13-22(33)16-20(30)17-27(29)34/h7-10,19-20,22,24-29,32-35H,5-6,11-18H2,1-4H3/t19-,20+,22-,24-,25+,26+,27-,28?,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358156", "EXTRACTSCAN": "1068", "SCANS": "46", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "46", "FORMULA": "C31H49NO4", "INCHIAUX": "IOXLWJVSXQSQJA-WIYGJYCASA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Ring2][P][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-03dj-1931300000-ebc04df08b8dab7e02e4"}, "peaks": [[50.72015, 189281.0625], [51.592319, 329041.25], [51.594528, 909847.0625], [53.593399, 178434.578125], [53.595718, 724733.0], [55.055061, 385691.375], [55.596722, 466405.0625], [56.52454, 155308.515625], [67.055054, 1304588.0], [69.070679, 1463109.75], [75.107483, 199389.28125], [78.14283, 211481.015625], [79.054817, 1269642.875], [81.070488, 2517270.5], [83.086128, 654716.1875], [90.592773, 204601.09375], [91.054642, 1472117.5], [91.95784, 186051.609375], [92.551521, 1377768.125], [93.070473, 2982743.75], [95.08596, 4402760.5], [97.101463, 239122.328125], [105.070229, 4200607.0], [107.085907, 4107844.75], [108.044594, 956803.625], [109.101501, 3252245.5], [117.069817, 1129673.375], [119.085716, 5182549.0], [119.602043, 188897.515625], [121.101334, 3187214.75], [122.059967, 238042.6875], [123.067917, 3347618.75], [123.116821, 1316566.25], [124.075844, 3837293.5], [129.070145, 671099.6875], [130.065201, 560967.5625], [130.077744, 283761.625], [131.074081, 302722.9375], [131.085541, 3511983.5], [133.101181, 4059230.25], [135.116653, 3410611.25], [135.12619, 286779.28125], [136.075607, 9693745.0], [136.086029, 499751.6875], [141.06929, 334255.125], [142.077316, 426711.75], [143.085312, 3061495.0], [143.095367, 218011.03125], [144.093048, 337601.15625], [145.101105, 6717290.0], [147.067749, 523659.59375], [147.11676, 4132031.5], [149.08374, 374163.5], [149.132523, 1729445.25], [150.091843, 236049.421875], [150.414795, 206293.578125], [151.147675, 235833.59375], [155.085495, 660666.25], [156.093018, 329754.25], [157.100906, 4277744.5], [159.103439, 271254.03125], [159.116684, 6639793.5], [160.074493, 219937.109375], [161.132294, 4168572.75], [162.077271, 316265.1875], [162.091125, 8495442.0], [163.148117, 1104870.875], [169.100983, 1168529.125], [171.116562, 3986323.0], [173.13237, 3273575.75], [175.14798, 1563858.75], [177.163712, 295776.625], [183.117004, 1032128.5], [184.12468, 392368.96875], [185.13237, 2631477.25], [186.140686, 270611.03125], [187.147964, 2166526.5], [189.163605, 1715761.25], [190.122604, 244048.28125], [192.138031, 4023548.75], [197.133286, 1037150.375], [199.147995, 2944563.5], [201.163712, 2459812.0], [203.179932, 476117.6875], [211.148636, 993019.3125], [213.163513, 15081782.0], [215.179337, 4713690.5], [215.199921, 310833.75], [217.194839, 411651.375], [225.163879, 576596.6875], [227.179184, 6622453.5], [229.194595, 2332105.75], [231.174408, 263156.71875], [239.179443, 909591.5], [241.194839, 3726720.75], [243.209839, 219528.234375], [245.190521, 251535.6875], [253.195084, 3353013.75], [255.210495, 1162171.5], [267.210724, 1780642.25], [269.226776, 392041.4375], [271.205292, 254784.796875], [281.226074, 1287828.125], [291.230042, 200665.578125], [323.272858, 18961418.0], [336.231567, 400204.6875], [341.282471, 1815575.75], [446.341217, 17800746.0], [464.351898, 17920676.0], [482.290009, 389936.75], [482.362305, 13267287.0], [482.435394, 281277.53125], [500.297943, 328936.0625], [500.372559, 9448210.0], [518.97345, 227566.4375]], "ms2_explained_intensity": 0.9271}, {"metadata": {"COMPOUND_NAME": "Cysteamine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "454.335000", "EXACTMASS": "453.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCS)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C26H47NO3S/c1-16(5-4-10-27-11-12-31)19-6-7-20-24-21(15-23(30)26(19,20)3)25(2)9-8-18(28)13-17(25)14-22(24)29/h16-24,27-31H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358157", "EXTRACTSCAN": "1069", "SCANS": "54", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "54", "FORMULA": "C26H47NO3S", "INCHIAUX": "VKJBETCDOIYTRU-DPEPJAPDSA-N", "SELFIES": "[C][C@H1][Branch1][Branch2][C][C][C][N][C][C][S][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0udi-2731900000-c780dd17c3e7055389a1"}, "peaks": [[50.48148, 1003897.875], [56.050179, 231915.109375], [57.074699, 91724.867188], [61.01141, 1007288.25], [67.054848, 508392.625], [69.070534, 545002.6875], [69.908768, 102026.335938], [72.213631, 109152.054688], [79.05481, 341363.53125], [80.712677, 100552.648438], [81.070534, 991254.1875], [86.096809, 464019.3125], [90.03756, 343989.875], [91.054611, 498796.90625], [92.552856, 489203.5], [93.070259, 773951.8125], [95.085991, 1546480.25], [98.727669, 124180.304688], [100.005318, 119181.070312], [105.070251, 1173107.125], [107.085831, 1447643.125], [109.101433, 1155376.375], [111.308189, 100413.523438], [111.801041, 121580.109375], [116.053101, 1501805.375], [117.070099, 361629.75], [119.085732, 1635005.875], [121.101173, 982950.6875], [121.773331, 104990.53125], [123.116814, 516102.09375], [125.795311, 105475.15625], [129.069458, 152620.203125], [131.085495, 1035239.375], [132.951614, 113438.867188], [133.100983, 1314142.0], [135.116608, 1173858.0], [143.085281, 987181.75], [145.101028, 2395243.25], [146.099686, 696885.5625], [147.116852, 1572378.375], [149.132401, 544365.5], [156.093964, 132196.3125], [157.100983, 1362759.125], [159.116684, 2056612.875], [161.132111, 1399541.75], [163.147934, 361797.4375], [169.100708, 279059.40625], [171.11644, 1611253.25], [173.132675, 1071236.625], [175.148087, 671158.9375], [183.117249, 280206.0], [185.132599, 881661.625], [187.148026, 687474.25], [189.163589, 554241.75], [197.132797, 244074.140625], [199.147995, 1127883.25], [201.163361, 797762.625], [203.179352, 153831.671875], [203.598923, 119516.96875], [211.147873, 514498.25], [213.163528, 4825399.0], [213.184174, 184351.4375], [215.178955, 1624515.875], [225.164169, 230585.578125], [227.179184, 2055583.5], [229.194458, 654301.875], [239.179352, 317007.75], [241.195099, 867293.9375], [253.194153, 1129001.875], [254.201843, 183429.296875], [255.210434, 367835.0], [267.210022, 536382.75], [281.227325, 456278.71875], [323.272614, 3362616.0], [340.298767, 915481.9375], [341.283966, 295361.0], [355.246704, 188213.4375], [358.310944, 435521.96875], [376.32254, 153743.359375], [400.302887, 4725788.0], [400.343018, 109426.265625], [401.286957, 177173.8125], [418.313263, 6573483.5], [436.323792, 6253971.0], [454.334167, 20147300.0]], "ms2_explained_intensity": 0.7562}, {"metadata": {"COMPOUND_NAME": "Cysteine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.324000", "EXACTMASS": "497.318", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNC(CS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C27H47NO5S/c1-15(5-4-10-28-21(14-34)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)3)26(2)9-8-17(29)11-16(26)12-22(24)30/h15-24,28-31,34H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17-,18-,19+,20+,21?,22-,23?,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358158", "EXTRACTSCAN": "1070", "SCANS": "55", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "55", "FORMULA": "C27H47NO5S", "INCHIAUX": "CICZMDDBHMJFFF-YIIOVFERSA-N", "SELFIES": "[C][C@H1][Branch1][#C][C][C][C][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-01vn-2942700000-55a9f6cff56b173e62ee"}, "peaks": [[51.366692, 75309.921875], [51.537708, 28008.697266], [53.368038, 95159.007812], [55.055031, 47604.929688], [55.36927, 165617.09375], [56.05035, 73147.765625], [58.99585, 61310.242188], [67.054832, 105020.078125], [69.070618, 230376.09375], [79.054871, 95128.359375], [80.143944, 41858.285156], [81.070457, 297204.125], [81.194221, 42568.367188], [83.086182, 97348.390625], [86.097054, 50141.410156], [86.990501, 74989.96875], [88.022118, 213347.421875], [91.054489, 212680.5625], [92.550102, 174467.1875], [93.070229, 316303.21875], [95.085938, 566098.75], [97.101501, 52779.460938], [101.042183, 61721.105469], [105.000427, 42789.199219], [105.070099, 380184.03125], [107.085861, 631445.5625], [109.101387, 350826.0], [114.03756, 94524.296875], [117.070137, 113682.007812], [119.085808, 587457.0], [121.101601, 324166.0625], [122.026863, 115132.625], [123.116783, 167332.8125], [129.069778, 69013.960938], [131.085388, 366456.5], [133.101135, 475426.0], [134.026703, 202407.171875], [135.116852, 353497.96875], [141.069992, 56414.621094], [143.085373, 447259.59375], [145.101074, 987175.375], [147.116791, 582084.5], [149.132492, 221854.453125], [155.085632, 64110.691406], [157.100922, 629886.4375], [159.116653, 845788.875], [160.042465, 625651.5625], [161.132446, 482729.1875], [163.148117, 135810.75], [169.100937, 163913.984375], [171.116379, 567154.5625], [173.132645, 523549.53125], [175.148529, 253211.296875], [183.117065, 127944.8125], [185.132263, 396828.375], [187.1483, 236976.25], [189.164062, 207902.75], [190.089386, 178945.9375], [197.132446, 178939.71875], [199.148193, 410293.375], [201.163055, 304407.625], [203.180054, 103796.265625], [211.148193, 216458.6875], [213.14743, 33402.558594], [213.163422, 2272389.5], [215.179382, 457200.59375], [225.163025, 214974.515625], [227.179413, 715823.5], [229.195145, 343219.96875], [230.190033, 73416.171875], [231.174728, 54980.726562], [239.178894, 157249.09375], [241.194702, 435416.78125], [245.136429, 43141.621094], [253.194641, 629199.8125], [255.210815, 120198.5625], [256.135986, 39445.847656], [267.211029, 189363.203125], [269.225098, 55218.363281], [281.226074, 155663.96875], [323.272888, 2436897.75], [340.299286, 102872.679688], [341.281982, 130249.117188], [355.244446, 139876.5625], [398.288116, 166510.9375], [416.297607, 76210.578125], [427.264526, 86490.9375], [444.202179, 57388.644531], [444.292603, 3383201.5], [462.303101, 1784427.75], [465.731415, 41561.40625], [469.333069, 43160.714844], [480.313385, 1684374.625], [498.324188, 3272025.25]], "ms2_explained_intensity": 0.8757}, {"metadata": {"COMPOUND_NAME": "diaminopropane_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "451.389000", "EXACTMASS": "450.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C27H50N2O3/c1-17(6-4-12-29-13-5-11-28)20-7-8-21-25-22(16-24(32)27(20,21)3)26(2)10-9-19(30)14-18(26)15-23(25)31/h17-25,29-32H,4-16,28H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24?,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358159", "EXTRACTSCAN": "1071", "SCANS": "56", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "56", "FORMULA": "C27H50N2O3", "INCHIAUX": "VTTBTARGNZITQL-OMTPIOPPSA-N", "SELFIES": "[C][C@H1][Branch1][=Branch2][C][C][C][N][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0udi-2733900000-e80832580efaf1000ffe"}, "peaks": [[50.154209, 552073.3125], [52.820492, 38309.21875], [54.383911, 42217.285156], [55.05497, 69217.046875], [55.677219, 47642.644531], [56.050251, 95438.3125], [58.065769, 161060.109375], [66.415039, 44827.109375], [67.054863, 211203.6875], [69.070389, 217172.921875], [71.060982, 89151.703125], [73.076714, 96024.5], [75.092346, 149049.78125], [79.054688, 172393.9375], [81.070412, 370654.34375], [83.085938, 80406.945312], [84.081306, 249645.0625], [87.092247, 315947.59375], [91.054733, 268423.96875], [92.547951, 123126.554688], [92.554268, 211211.546875], [93.07029, 413268.96875], [95.086037, 591662.6875], [98.096626, 74621.71875], [99.092209, 372749.5], [101.107719, 264399.21875], [105.070198, 668203.8125], [107.085854, 661275.6875], [109.101601, 360448.84375], [110.096611, 146350.84375], [112.112221, 75630.101562], [113.107674, 322884.1875], [117.069939, 139903.71875], [119.085617, 780348.875], [121.101173, 432063.96875], [123.116737, 208219.09375], [124.112251, 121306.765625], [129.070511, 71002.242188], [131.085464, 448687.5], [133.101028, 715568.75], [134.096588, 53174.355469], [135.11702, 540403.75], [137.131561, 69180.289062], [141.139099, 82974.148438], [143.085724, 405358.625], [143.154144, 291630.25], [144.093384, 66175.992188], [145.101059, 1088389.125], [147.116699, 692491.625], [149.132324, 367767.1875], [155.085648, 72654.945312], [157.100998, 647170.125], [159.107132, 33913.550781], [159.116684, 1064162.25], [161.132309, 597466.5625], [162.127686, 79143.890625], [163.147949, 205151.78125], [167.154327, 74335.601562], [167.394318, 51325.847656], [169.101166, 224130.265625], [171.116837, 653093.3125], [173.132431, 513867.96875], [174.126877, 78276.734375], [175.147781, 291391.875], [176.143707, 153019.03125], [180.101166, 55462.789062], [180.93988, 45335.699219], [183.116608, 187196.53125], [185.132339, 379034.28125], [187.148666, 314800.15625], [188.142502, 60549.425781], [189.163361, 174229.125], [190.159286, 79574.726562], [197.13266, 208671.828125], [199.147873, 372280.8125], [201.16362, 359081.84375], [203.179276, 120591.273438], [209.133148, 83604.914062], [211.147629, 359850.65625], [213.163544, 1282032.875], [214.159622, 60082.167969], [215.179169, 546586.1875], [225.163483, 168105.09375], [227.179245, 686350.125], [228.175293, 164622.765625], [228.214584, 51346.480469], [229.195084, 268066.0], [230.189713, 84388.484375], [239.178879, 152719.03125], [241.195129, 389380.625], [242.190994, 79179.6875], [244.206116, 130369.109375], [251.179642, 141526.59375], [253.194489, 449248.375], [255.210266, 156869.28125], [265.195435, 124595.664062], [267.210541, 187777.875], [268.204803, 75359.117188], [281.226624, 95355.078125], [295.241272, 82182.796875], [321.257965, 268154.875], [323.27298, 1148394.875], [324.273438, 70565.242188], [338.283386, 1591493.875], [355.310089, 1227208.5], [356.295319, 311457.9375], [373.322815, 377144.3125], [374.304382, 101304.5], [383.292603, 128342.632812], [389.734375, 62214.726562], [391.330597, 186584.03125], [397.357513, 2163778.75], [415.311798, 81653.023438], [415.367889, 3319795.25], [415.424835, 59045.527344], [433.378235, 3759381.0], [451.388824, 11099250.0]], "ms2_explained_intensity": 0.7546}, {"metadata": {"COMPOUND_NAME": "Glucosamine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.383000", "EXACTMASS": "555.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C30H53NO8/c1-16(5-4-10-31-22(14-32)27(38)28(39)24(36)15-33)19-6-7-20-26-21(13-25(37)30(19,20)3)29(2)9-8-18(34)11-17(29)12-23(26)35/h14,16-28,31,33-39H,4-13,15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22+,23-,24-,25?,26+,27-,28-,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358160", "EXTRACTSCAN": "1072", "SCANS": "57", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "57", "FORMULA": "C30H53NO8", "INCHIAUX": "JOAJQZIHIJEDFL-SKQQFTTMSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][Branch2][C][C][C][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0abi-2721290000-f16479d6995f8ec47e60"}, "peaks": [[55.378731, 2326.115234], [59.818939, 3494.751221], [61.820099, 3858.703613], [72.77343, 2651.647949], [81.070343, 7097.987305], [90.16214, 2797.273682], [91.054733, 2875.282227], [92.552139, 18200.443359], [93.070374, 5723.217773], [95.086029, 6115.081055], [105.070099, 10250.040039], [107.085716, 9463.397461], [109.101578, 6725.077148], [119.085808, 8145.711914], [121.101097, 5978.381348], [125.455254, 3104.384277], [131.085236, 10295.849609], [132.778259, 2956.147705], [133.10112, 4573.486816], [135.116653, 5068.514648], [143.085281, 5696.374023], [145.101334, 18784.123047], [147.116699, 9985.293945], [155.084473, 3724.405518], [157.100983, 12278.69043], [159.116547, 12960.174805], [161.132233, 4124.992676], [169.100586, 5626.999023], [171.116669, 12015.959961], [172.48111, 2953.304688], [173.132355, 7987.4375], [174.075211, 4244.695801], [175.575699, 3109.831299], [176.091324, 3492.415283], [183.117493, 3860.023193], [185.132172, 4326.117676], [187.147964, 4648.050293], [199.147903, 5541.186523], [200.091034, 3664.527832], [211.147858, 9988.144531], [213.163803, 16534.216797], [215.179153, 6468.291504], [223.14769, 3596.343994], [227.179535, 6160.45459], [230.137833, 4756.945312], [253.195419, 7207.434082], [321.257355, 12455.696289], [323.271515, 15278.78125], [446.091187, 3824.063965], [454.330261, 9768.397461], [466.333313, 14104.987305], [472.342957, 10443.408203], [484.342682, 30192.972656], [502.352386, 37387.351562], [520.362732, 47064.378906], [538.37384, 61513.113281], [556.383972, 83459.945312], [568.853943, 3506.597168]], "ms2_explained_intensity": 0.7913}, {"metadata": {"COMPOUND_NAME": "Homocysteine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "512.340000", "EXACTMASS": "511.333", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C28H49NO5S/c1-16(5-4-11-29-22(9-12-35)26(33)34)19-6-7-20-25-21(15-24(32)28(19,20)3)27(2)10-8-18(30)13-17(27)14-23(25)31/h16-25,29-32,35H,4-15H2,1-3H3,(H,33,34)/t16-,17+,18-,19-,20+,21+,22+,23-,24?,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358161", "EXTRACTSCAN": "1073", "SCANS": "58", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "58", "FORMULA": "C28H49NO5S", "INCHIAUX": "LJACGRHZVROISI-KGJQRPOYSA-N", "SELFIES": "[C][C@H1][Branch1][S][C][C][C][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-08fr-2942530000-1e42130fac56a8ce0d65"}, "peaks": [[50.923061, 94532.546875], [52.924271, 60542.222656], [54.923061, 16843.886719], [54.925282, 52024.890625], [55.055092, 35639.96875], [56.05024, 25485.035156], [56.926529, 138756.578125], [62.573071, 20580.003906], [64.998543, 17286.496094], [66.312157, 20252.216797], [67.055008, 101845.835938], [69.070686, 106263.507812], [73.011169, 23657.933594], [75.785347, 17501.880859], [79.054802, 84735.195312], [81.070503, 208078.5], [83.086014, 52990.722656], [87.027061, 37255.816406], [88.039742, 37680.0625], [90.037628, 75996.710938], [91.054787, 97675.1875], [92.551529, 82642.375], [93.070351, 209728.578125], [95.086037, 310268.96875], [97.10144, 18118.041016], [102.037399, 103430.242188], [102.05529, 66183.273438], [104.053093, 20675.386719], [105.070297, 345095.78125], [107.085823, 315848.90625], [109.101433, 222435.578125], [117.070053, 76856.039062], [119.077728, 30151.224609], [119.085777, 329622.75], [121.101334, 208410.078125], [123.116821, 58919.320312], [124.111961, 18297.902344], [128.052856, 100174.929688], [129.069672, 44001.410156], [130.048996, 21502.779297], [131.085556, 257111.65625], [133.10112, 326458.1875], [134.026978, 46344.570312], [135.116837, 194123.078125], [136.022537, 29258.703125], [136.042633, 55231.964844], [142.077637, 42869.046875], [143.085587, 305532.21875], [144.092575, 24284.78125], [145.101044, 561226.3125], [147.116974, 274428.6875], [148.042389, 118629.84375], [149.132339, 95942.171875], [155.085251, 71489.125], [156.047668, 47191.652344], [156.093781, 28101.005859], [157.101242, 374106.09375], [158.099014, 122874.015625], [159.116837, 511790.6875], [159.12674, 12025.267578], [161.132584, 221063.140625], [163.147797, 60037.433594], [165.12706, 20614.199219], [169.100555, 136886.140625], [171.11676, 335257.0625], [173.132263, 262144.84375], [174.058197, 457235.09375], [175.06131, 27435.021484], [175.14801, 114324.195312], [176.052811, 30841.755859], [183.116684, 102802.015625], [185.132172, 217671.78125], [187.14801, 110137.117188], [189.163162, 94439.828125], [195.117493, 24656.208984], [197.132584, 105072.257812], [199.148026, 287572.03125], [201.163803, 203006.484375], [203.180634, 48565.933594], [204.105042, 104513.171875], [211.147858, 176302.828125], [213.147629, 13531.530273], [213.163544, 1044808.0], [213.184052, 47205.328125], [215.179428, 260287.21875], [223.146835, 25201.798828], [225.164108, 110283.351562], [225.184189, 18521.720703], [227.179153, 446545.6875], [229.195297, 142905.34375], [231.17366, 32543.515625], [237.163818, 26011.763672], [239.179199, 141567.078125], [241.194809, 196433.4375], [243.211075, 35621.796875], [253.194824, 345342.96875], [254.201797, 22002.652344], [255.21048, 68684.953125], [265.193695, 34198.890625], [267.209259, 118247.15625], [269.226105, 30967.095703], [279.210724, 30956.529297], [280.220001, 23863.404297], [281.224915, 107317.617188], [295.239655, 21193.103516], [321.257385, 162328.015625], [322.261536, 38536.339844], [323.272675, 1111655.0], [339.266815, 124763.625], [340.269653, 32425.945312], [341.277313, 129500.289062], [357.27652, 55424.808594], [359.284637, 44951.621094], [379.263672, 23162.869141], [380.33078, 38482.070312], [396.325226, 42469.738281], [412.30304, 208282.21875], [414.333344, 31985.259766], [441.267273, 25057.707031], [448.320374, 27084.353516], [458.307861, 1894952.875], [474.8992, 20457.208984], [476.318512, 1268352.25], [494.328552, 1404949.375], [512.33905, 2746472.5]], "ms2_explained_intensity": 0.8445}, {"metadata": {"COMPOUND_NAME": "Hydrazine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "409.342000", "EXACTMASS": "408.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C24H44N2O3/c1-14(5-4-10-26-25)17-6-7-18-22-19(13-21(29)24(17,18)3)23(2)9-8-16(27)11-15(23)12-20(22)28/h14-22,26-29H,4-13,25H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21?,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358162", "EXTRACTSCAN": "1074", "SCANS": "59", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "59", "FORMULA": "C24H44N2O3", "INCHIAUX": "LRDOMMYBCYIXMD-PALFSQKNSA-N", "SELFIES": "[C][C@H1][Branch1][=Branch1][C][C][C][N][N][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0ab9-2739100000-c2b095cf8ecebb6e7a7e"}, "peaks": [[53.30587, 51839.800781], [54.41547, 53627.53125], [55.05497, 99150.320312], [63.233749, 67715.523438], [67.054993, 193414.875], [69.070549, 310911.90625], [71.061218, 372606.3125], [71.064346, 77067.296875], [79.054688, 278797.03125], [81.070473, 651307.875], [81.133148, 74292.53125], [83.085777, 79728.320312], [83.649872, 75872.515625], [84.081161, 245124.46875], [85.211472, 77636.46875], [91.054459, 251879.21875], [92.551033, 490317.0], [93.070358, 564576.625], [95.086029, 842031.25], [97.101593, 107477.765625], [99.091927, 573822.75], [101.107697, 401953.40625], [105.070213, 951612.375], [107.085777, 795055.625], [109.101257, 573721.4375], [110.096573, 134590.078125], [117.070297, 197750.109375], [118.03688, 68472.429688], [119.085823, 1318271.375], [121.10157, 756866.1875], [123.116577, 306521.09375], [124.112961, 107341.546875], [131.08548, 590813.0625], [133.101044, 906650.1875], [135.11647, 658535.5], [139.122543, 87496.117188], [141.139008, 102339.109375], [143.085327, 673525.375], [145.10112, 1458002.125], [147.116623, 852535.0], [148.112686, 106667.953125], [149.132065, 335974.53125], [155.084778, 116815.59375], [157.101044, 863636.875], [159.116745, 1558973.5], [161.132217, 769410.75], [162.127808, 122025.210938], [163.147781, 193517.375], [169.100739, 236023.015625], [171.116806, 1008031.9375], [173.132385, 808946.125], [174.127655, 155811.4375], [175.147888, 390633.125], [176.143463, 273980.1875], [183.116959, 167676.625], [185.132263, 552285.1875], [187.148209, 425654.375], [188.142609, 103483.382812], [189.163528, 298807.59375], [190.15889, 137654.8125], [197.133011, 205604.4375], [199.147537, 639923.0], [201.16391, 387073.625], [203.179062, 103008.34375], [211.148041, 469248.15625], [213.163589, 2490796.75], [215.179916, 761946.1875], [225.164032, 123127.898438], [227.179398, 1044874.6875], [228.174042, 365571.96875], [229.194794, 324521.8125], [230.189331, 178395.8125], [239.178711, 325330.6875], [241.195679, 379592.28125], [244.205856, 147541.75], [245.200531, 191534.40625], [247.216202, 94824.007812], [253.194382, 513233.40625], [255.210251, 256569.578125], [256.206238, 122914.65625], [267.209717, 235999.421875], [281.226807, 165237.453125], [283.24173, 97298.390625], [296.23764, 101860.257812], [297.257202, 124748.539062], [321.257507, 249301.609375], [323.272644, 2235643.0], [338.283783, 3484489.5], [338.325073, 175437.359375], [341.283051, 132815.40625], [355.310242, 7551102.0], [356.294952, 553554.75], [373.32077, 5923643.5], [391.331543, 4347356.0], [409.341827, 4466137.5]], "ms2_explained_intensity": 0.9021}, {"metadata": {"COMPOUND_NAME": "Putrescine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "465.405000", "EXACTMASS": "464.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C28H52N2O3/c1-18(7-6-14-30-13-5-4-12-29)21-8-9-22-26-23(17-25(33)28(21,22)3)27(2)11-10-20(31)15-19(27)16-24(26)32/h18-26,30-33H,4-17,29H2,1-3H3/t18-,19+,20-,21-,22+,23+,24-,25?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358163", "EXTRACTSCAN": "1075", "SCANS": "64", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "64", "FORMULA": "C28H52N2O3", "INCHIAUX": "GXGPMLQFSGZQCC-GHYWEWOGSA-N", "SELFIES": "[C][C@H1][Branch1][#Branch2][C][C][C][N][C][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-014i-1622900000-f18865a5d2ea0588bb76"}, "peaks": [[51.711491, 1204331.125], [54.05827, 58223.832031], [55.05508, 116030.484375], [56.05035, 66588.445312], [56.623821, 68708.8125], [57.07069, 76930.59375], [58.942768, 67001.15625], [67.054764, 224651.09375], [69.070473, 332630.59375], [70.065758, 118353.054688], [71.061073, 182278.15625], [72.081551, 381198.4375], [79.054688, 266254.21875], [81.07048, 665882.4375], [83.085953, 193763.65625], [84.0812, 419682.65625], [86.096573, 128588.234375], [87.023537, 71249.25], [87.09182, 95761.148438], [89.107719, 403585.1875], [90.205009, 73560.84375], [91.054657, 257675.703125], [92.551392, 450307.4375], [93.07032, 710766.0625], [95.048691, 71876.609375], [95.085922, 1049452.0], [97.101273, 120994.015625], [99.091988, 311202.9375], [101.107651, 873092.375], [105.070221, 1017958.0], [107.085747, 1147668.125], [109.101463, 676458.0], [110.097008, 398613.4375], [110.249786, 69888.539062], [111.893944, 66779.210938], [113.107552, 418651.90625], [116.349327, 127182.828125], [117.069939, 215282.890625], [119.085701, 1397028.125], [121.101273, 870823.9375], [122.096573, 117879.90625], [123.116966, 217576.390625], [124.112152, 225491.5], [127.122772, 527186.3125], [128.062881, 76850.257812], [129.069931, 155903.109375], [131.085297, 716426.0], [133.101105, 1161575.25], [134.096481, 104708.296875], [135.116699, 887087.875], [143.085312, 621880.5], [145.101013, 1701412.625], [147.116623, 1051017.0], [148.111877, 180319.75], [149.132263, 572006.125], [150.128235, 89411.445312], [150.95282, 75906.804688], [155.08551, 204653.046875], [155.154053, 171187.578125], [156.093903, 101542.101562], [157.101044, 1218942.875], [157.169403, 427904.1875], [159.116653, 1764065.0], [160.111694, 91028.585938], [160.993729, 75770.65625], [161.132263, 1011231.3125], [162.127457, 215995.359375], [163.148148, 195791.75], [169.100861, 402843.71875], [171.116547, 943211.75], [173.132355, 873927.875], [175.147964, 456124.15625], [176.143341, 354691.1875], [178.723984, 72331.257812], [181.099518, 91007.96875], [183.116653, 257951.78125], [185.132294, 714765.6875], [187.148315, 427843.5625], [189.164062, 239915.96875], [190.159134, 96865.25], [197.132385, 426270.59375], [199.147934, 782485.1875], [201.163803, 650558.0625], [202.160492, 83246.34375], [203.180283, 198378.765625], [209.131439, 115713.757812], [211.147797, 632130.0], [213.163528, 2545084.5], [214.158615, 96296.75], [215.179565, 803882.0625], [221.91127, 83184.039062], [225.163467, 315056.0625], [227.179443, 1054656.25], [228.173996, 388180.59375], [229.195221, 432228.21875], [230.189682, 130367.054688], [231.174118, 86993.984375], [239.179001, 328389.875], [241.194748, 564784.75], [244.205414, 155430.375], [251.179596, 202448.875], [253.194458, 913307.3125], [255.21051, 336440.90625], [265.195007, 104735.265625], [267.21109, 317704.875], [279.210846, 157164.859375], [281.226746, 209914.796875], [282.2211, 112527.085938], [295.240326, 210802.96875], [310.253418, 95970.976562], [321.255066, 413472.0625], [323.272644, 1995028.625], [338.283386, 3139121.5], [338.324615, 136344.78125], [341.280914, 114502.914062], [355.276611, 58966.871094], [355.310089, 2807307.5], [355.354309, 121624.054688], [356.293732, 626036.8125], [373.320465, 1128513.75], [374.304443, 143109.765625], [391.332672, 467374.59375], [409.34021, 198433.1875], [411.372803, 3049372.0], [429.383484, 5453272.0], [447.329651, 148468.03125], [447.393799, 6222715.5], [465.404419, 23413408.0]], "ms2_explained_intensity": 0.7179}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.379000", "EXACTMASS": "554.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H50N2O5/c1-20(5-4-16-34-22-8-6-21(7-9-22)31(40)35-19-30(38)39)25-10-11-26-24-18-29(37)28-17-23(36)12-14-33(28,3)27(24)13-15-32(25,26)2/h6-9,20,23-29,34,36-37H,4-5,10-19H2,1-3H3,(H,35,40)(H,38,39)/t20-,23-,24+,25-,26+,27+,28+,29+,32-,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-hyodeoxycholicacid_Amine_batch3_P6_B3_2.mzML:scan:2069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358164", "EXTRACTSCAN": "1076", "SCANS": "65", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "65", "FORMULA": "C33H50N2O5", "INCHIAUX": "ADAMMPOEPOJJKW-SRSWUHAPSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][#Branch2][C][C][C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]", "SPLASH": "splash10-03ec-2910400000-654ea5defe4f1e6957e7"}, "peaks": [[50.43232, 2519.59375], [51.370419, 6300.785645], [53.371559, 3959.75708], [63.93404, 2792.185059], [67.054893, 6470.555664], [68.969299, 2636.730225], [69.070534, 9692.110352], [73.17025, 2958.49292], [74.42025, 2889.154785], [75.689957, 2869.267578], [77.03019, 3264.41333], [79.05484, 9840.019531], [81.070457, 44835.007812], [91.054657, 8282.637695], [92.552528, 19801.398438], [93.070358, 26324.574219], [95.085991, 44261.082031], [105.070068, 34107.640625], [106.065727, 2770.432129], [107.085823, 34741.25], [109.101318, 25878.964844], [119.085747, 23444.361328], [120.04454, 8949.981445], [121.101196, 29462.101562], [122.0961, 5462.474609], [123.11673, 10598.681641], [128.988876, 2803.229248], [129.069885, 3691.937256], [131.073059, 3827.790283], [131.085144, 7268.454102], [132.080414, 8321.229492], [133.101044, 26588.089844], [134.059998, 10578.851562], [135.116821, 40716.96875], [137.132462, 7017.586914], [138.054855, 8606.035156], [142.268112, 3516.733887], [143.086548, 4440.453613], [145.100952, 15676.813477], [147.116699, 35599.886719], [149.13237, 40004.808594], [150.055069, 41083.089844], [157.101227, 3450.533691], [159.116623, 26397.953125], [160.0755, 8485.017578], [161.132248, 55812.390625], [161.301239, 3156.110352], [163.147797, 33915.574219], [172.404312, 3139.44458], [173.132523, 9588.755859], [175.147934, 39868.769531], [176.070343, 38226.566406], [177.163315, 7356.306641], [185.131638, 3459.200195], [187.147919, 6428.292969], [189.163376, 27740.851562], [199.149048, 4527.650391], [201.163788, 28921.265625], [203.179474, 11068.039062], [206.117706, 12184.786133], [210.965012, 3064.85791], [213.163361, 4491.348633], [215.179321, 31648.587891], [217.194229, 7494.657715], [229.195038, 13506.911133], [243.211075, 16191.756836], [255.211777, 5123.954102], [257.226105, 3633.564453], [269.226105, 4566.250488], [283.240784, 3486.387695], [286.178802, 4281.30127], [323.272064, 4228.708496], [325.287964, 59421.300781], [382.273132, 5643.471191], [426.313171, 5253.542969], [444.325409, 111457.789062], [462.335846, 138510.90625], [462.912537, 3118.56958], [480.346344, 88005.929688], [519.356079, 11264.588867]], "ms2_explained_intensity": 0.9536}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "572.406000", "EXACTMASS": "554.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H50N2O5/c1-20(5-4-16-34-22-8-6-21(7-9-22)31(40)35-19-30(38)39)25-10-11-26-24-18-29(37)28-17-23(36)12-14-33(28,3)27(24)13-15-32(25,26)2/h6-9,20,23-29,34,36-37H,4-5,10-19H2,1-3H3,(H,35,40)(H,38,39)/t20-,23-,24+,25-,26+,27+,28+,29+,32-,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-hyodeoxycholicacid_Amine_batch3_P6_B3_2.mzML:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358165", "EXTRACTSCAN": "1077", "SCANS": "67", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "67", "FORMULA": "C33H50N2O5", "INCHIAUX": "ADAMMPOEPOJJKW-SRSWUHAPSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][#Branch2][C][C][C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]", "SPLASH": "splash10-03di-2911700000-1d8e3c552e2a31ec3013"}, "peaks": [[51.370609, 8224.925781], [61.543209, 2719.56665], [67.05484, 3971.087158], [69.070503, 4997.685547], [72.01458, 2942.766113], [75.030991, 3407.459961], [79.054817, 5113.093262], [81.070541, 20731.255859], [91.054611, 3954.945068], [92.548042, 6731.462891], [92.554543, 11791.983398], [93.070251, 10535.475586], [95.086067, 27927.099609], [105.070251, 14291.249023], [107.085953, 18637.546875], [109.101402, 9462.163086], [119.08593, 14058.655273], [120.044182, 3460.355713], [121.101372, 16042.892578], [123.11689, 6897.854492], [132.080994, 5259.196289], [132.89769, 2938.296387], [133.101151, 10561.993164], [134.059982, 5699.191895], [135.11673, 20660.626953], [135.868942, 3075.068848], [137.132431, 3325.010254], [138.055023, 4244.83252], [145.101074, 6770.144531], [145.447037, 3220.229248], [147.11647, 16453.789062], [149.132584, 22146.601562], [150.054947, 19007.482422], [159.116516, 13983.000977], [161.132217, 34200.132812], [162.516434, 3131.910645], [163.147308, 19124.492188], [170.010406, 3010.376465], [173.131836, 6237.935547], [175.147751, 15137.81543], [176.070618, 25379.357422], [187.147675, 4632.201172], [189.163773, 20240.175781], [201.164047, 12862.360352], [203.179031, 7043.70752], [206.117615, 10559.223633], [215.179916, 19872.462891], [217.195007, 6698.509766], [229.193924, 9334.322266], [243.210236, 8748.5625], [318.697327, 3237.377441], [325.288696, 44840.4375], [382.272339, 4425.902832], [444.325043, 70870.726562], [462.335602, 154186.6875], [480.347351, 54376.578125], [519.356628, 21380.953125], [520.86615, 3674.091064]], "ms2_explained_intensity": 0.9423}, {"metadata": {"COMPOUND_NAME": "Alanine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.352000", "EXACTMASS": "465.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H47NO5/c1-15(6-5-11-28-16(2)25(32)33)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)10-9-18(29)12-17(26)13-22(24)30/h15-24,28-31H,5-14H2,1-4H3,(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,23?,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358166", "EXTRACTSCAN": "1078", "SCANS": "71", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "71", "FORMULA": "C27H47NO5", "INCHIAUX": "RBNXLPRSURTZQK-VUTWOBEKSA-N", "SELFIES": "[C][C][Branch2][Ring2][P][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03xs-2942800000-d4a116339ebdeb64c25d"}, "peaks": [[51.816792, 40536.191406], [52.784901, 3873.867188], [54.60931, 3923.707764], [55.05518, 4775.878906], [56.031479, 4134.504883], [56.050339, 5527.237305], [57.847038, 3803.939453], [58.06591, 7493.998047], [62.588459, 5272.777832], [63.2705, 5023.322266], [67.054848, 24284.867188], [68.148918, 5457.518555], [69.070717, 36654.132812], [69.073891, 6512.60791], [74.060753, 9585.022461], [74.615784, 4458.744141], [79.054787, 23906.705078], [81.070534, 59226.046875], [82.065773, 26289.861328], [83.086182, 10897.503906], [84.081421, 10222.896484], [90.055733, 9414.430664], [91.054733, 30657.626953], [92.548782, 12316.264648], [92.554832, 8945.962891], [93.070389, 59680.945312], [95.086052, 94397.570312], [97.10141, 8991.481445], [102.055382, 46643.078125], [105.070297, 93789.617188], [107.079132, 7531.521484], [107.085861, 98218.828125], [109.10157, 70538.695312], [112.112419, 34170.132812], [116.114853, 4617.525391], [117.070068, 22337.394531], [119.085716, 90189.398438], [121.101242, 64449.910156], [121.176521, 4600.224609], [123.117027, 34616.058594], [128.070694, 135926.953125], [128.080307, 6390.42627], [129.069962, 16646.59375], [130.077911, 8198.115234], [131.085388, 60842.835938], [132.689819, 5845.005371], [133.101135, 87239.007812], [135.080429, 5117.75293], [135.116867, 65835.609375], [137.131683, 5120.150391], [143.085556, 91125.65625], [145.10112, 156604.578125], [147.116669, 79596.898438], [149.13269, 42120.46875], [155.085312, 11053.188477], [157.101059, 123159.109375], [158.106644, 6108.769531], [158.117706, 55749.460938], [159.1035, 6802.254883], [159.116714, 147074.890625], [161.132507, 87088.65625], [163.147842, 16377.759766], [169.101196, 24230.078125], [171.116562, 99829.9375], [173.132324, 88437.875], [175.14743, 34278.113281], [177.164169, 5814.447266], [177.860672, 5624.682617], [183.116928, 20439.248047], [183.895721, 4954.287109], [185.132324, 61664.476562], [187.147812, 37057.5625], [189.163223, 34468.296875], [195.115952, 8387.073242], [197.132355, 24032.916016], [199.148148, 74309.585938], [201.163834, 59481.203125], [203.179382, 18605.193359], [211.14772, 38581.726562], [213.163574, 334530.75], [215.179169, 107802.078125], [225.163803, 22499.294922], [226.407135, 5414.862305], [227.179092, 145419.28125], [229.194901, 58991.953125], [239.179306, 33086.367188], [241.194962, 61207.671875], [243.211349, 6068.570312], [245.507751, 6002.810059], [251.179428, 6263.721191], [253.194901, 105080.828125], [255.210297, 20186.072266], [267.209778, 26813.726562], [269.226013, 11626.314453], [273.184082, 7395.762695], [281.22583, 24323.759766], [295.24234, 6943.63916], [297.257599, 9068.087891], [299.199677, 6192.091309], [302.210724, 11560.591797], [321.257233, 8072.970703], [323.27301, 366009.25], [341.283966, 34073.660156], [355.262512, 9144.585938], [366.315918, 78057.1875], [368.331482, 13940.191406], [374.844116, 5878.731934], [384.32486, 27572.455078], [386.342102, 7147.942383], [399.217346, 14208.238281], [402.336243, 20806.087891], [412.320557, 627278.1875], [430.271454, 10924.880859], [430.331482, 406786.3125], [448.342255, 387092.0625], [448.390656, 4403.36084], [466.3526, 849030.875]], "ms2_explained_intensity": 0.8429}, {"metadata": {"COMPOUND_NAME": "Asparagine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "509.360000", "EXACTMASS": "508.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C28H48N2O6/c1-15(5-4-10-30-21(26(35)36)14-24(29)34)18-6-7-19-25-20(13-23(33)28(18,19)3)27(2)9-8-17(31)11-16(27)12-22(25)32/h15-23,25,30-33H,4-14H2,1-3H3,(H2,29,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,23?,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358167", "EXTRACTSCAN": "1079", "SCANS": "76", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "76", "FORMULA": "C28H48N2O6", "INCHIAUX": "HXIFQGNGQJXWRE-RUUBDQARSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][Ring1][C][C][C][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0a4i-2942530000-37db8f4b360a29a48cf6"}, "peaks": [[50.59156, 7375.091309], [52.592651, 7185.16748], [54.59388, 6887.297363], [56.39333, 2626.560303], [56.59523, 13496.641602], [57.41877, 2179.575928], [59.834679, 2735.701172], [64.360764, 2480.142822], [67.054848, 6729.316406], [69.070427, 8747.583984], [74.18779, 3119.713623], [79.054787, 6755.507812], [81.070686, 15916.90332], [84.081444, 3505.803467], [87.055946, 4168.046875], [88.039742, 10685.399414], [91.054909, 6483.370117], [91.242668, 3137.781494], [92.553078, 13719.129883], [93.070183, 19618.212891], [95.086143, 22196.890625], [96.080811, 5596.50293], [98.096741, 8126.641113], [105.07032, 28753.626953], [107.085861, 23155.154297], [109.101517, 26478.167969], [114.055168, 13291.466797], [117.069817, 4081.096191], [119.085609, 32309.097656], [121.101341, 16146.856445], [123.116913, 6678.261719], [129.06987, 4494.005859], [131.085434, 19270.044922], [133.051575, 3517.594238], [133.060165, 14541.493164], [133.101242, 21924.777344], [135.116898, 16218.763672], [142.08638, 25162.662109], [143.085602, 21713.013672], [144.101852, 4879.481445], [145.060928, 9696.642578], [145.101181, 54555.609375], [147.117065, 23491.832031], [149.132446, 10979.299805], [154.049469, 4357.599609], [155.086044, 9033.678711], [157.101028, 41377.214844], [159.116562, 45022.808594], [161.132339, 24961.708984], [163.147766, 4618.707031], [169.100815, 15966.513672], [171.076157, 23465.544922], [171.116455, 33670.046875], [173.132446, 27736.347656], [175.147903, 11533.884766], [183.116928, 16503.978516], [185.13205, 18313.085938], [187.148163, 12152.946289], [189.163162, 8213.188477], [195.116394, 7559.693848], [197.132614, 12902.472656], [199.147781, 20706.423828], [201.163345, 14982.573242], [209.131256, 3058.579834], [211.14801, 38272.773438], [213.163559, 67305.9375], [215.179291, 21401.654297], [223.148743, 6892.691406], [225.163406, 13549.632812], [227.179413, 32038.408203], [229.195251, 12375.198242], [231.172791, 2993.287109], [237.164139, 5112.428223], [239.17923, 14764.006836], [241.194733, 16129.738281], [249.165146, 3634.689697], [251.178436, 19022.46875], [253.195572, 22534.435547], [255.210617, 5813.84082], [265.195526, 6260.693359], [267.210266, 12194.202148], [279.210236, 6980.272461], [281.225922, 5286.427734], [295.242279, 4498.330078], [321.256775, 35300.683594], [323.272583, 84322.765625], [339.267059, 3145.347656], [341.283936, 6027.364258], [350.283386, 11969.701172], [352.299713, 5500.263184], [366.312958, 5327.024902], [381.889282, 3282.500488], [392.295807, 8327.483398], [396.289581, 53507.382812], [409.319885, 4971.602539], [410.304474, 5537.033691], [414.300323, 7041.775879], [455.32605, 150775.546875], [473.267273, 5578.321289], [473.337006, 153681.984375], [491.347473, 128492.226562], [509.358063, 241809.484375], [509.436096, 6884.150879]], "ms2_explained_intensity": 0.8532}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.342000", "EXACTMASS": "509.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNC(CC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C28H47NO7/c1-15(5-4-10-29-21(26(35)36)14-24(33)34)18-6-7-19-25-20(13-23(32)28(18,19)3)27(2)9-8-17(30)11-16(27)12-22(25)31/h15-23,25,29-32H,4-14H2,1-3H3,(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,23?,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358168", "EXTRACTSCAN": "1080", "SCANS": "80", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "80", "FORMULA": "C28H47NO7", "INCHIAUX": "GBUFTTHOAAQKOF-RUUBDQARSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][Ring1][C][C][C][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0c00-1931310000-c9afb58e878b3817934d"}, "peaks": [[50.700809, 12141.557617], [52.701908, 6644.396973], [54.70306, 6318.575195], [55.054852, 3476.381104], [56.7019, 3091.06665], [56.704319, 11259.548828], [56.708431, 2933.88208], [63.686539, 2565.121338], [63.76944, 2888.412598], [66.817543, 2657.239014], [67.054626, 7902.510742], [67.676987, 2931.027832], [69.07016, 13277.453125], [70.322777, 2744.729248], [79.054413, 7267.768555], [80.049873, 3854.45874], [81.070503, 27751.976562], [83.085701, 6561.665527], [86.023514, 2851.30127], [88.039429, 5202.591797], [91.054283, 12739.749023], [92.548447, 11310.192383], [92.555092, 8594.1875], [93.070374, 24820.238281], [95.086021, 41899.410156], [99.044182, 3916.878174], [100.039413, 5416.537109], [102.055, 4900.191406], [105.070251, 41506.40625], [107.085716, 36938.777344], [109.101532, 32395.273438], [114.055107, 3304.338867], [117.069427, 8933.839844], [119.077904, 3050.876709], [119.085663, 45173.449219], [119.459152, 3093.826904], [120.065948, 16952.675781], [121.101517, 23337.888672], [123.079781, 3152.299072], [123.116783, 16467.246094], [126.055222, 17757.595703], [128.03334, 13755.251953], [129.069199, 4852.319336], [131.085449, 27125.271484], [133.101212, 43159.863281], [134.043961, 9891.711914], [135.116653, 29768.496094], [142.086624, 18124.083984], [143.075378, 2776.655518], [143.085342, 31520.070312], [145.10112, 77451.875], [146.044373, 21196.46875], [147.116898, 38002.371094], [149.132645, 20838.705078], [149.840103, 3735.73291], [151.147461, 2935.015869], [154.049774, 16967.423828], [155.084457, 5733.473145], [157.101059, 54804.648438], [157.475784, 3751.834473], [159.116699, 69872.257812], [161.132355, 32681.697266], [163.147141, 12822.889648], [167.086823, 3397.85498], [169.100021, 12371.261719], [171.102615, 3715.743652], [171.116379, 45965.3125], [172.060272, 52763.519531], [173.13208, 37568.890625], [175.147903, 18149.099609], [177.161499, 3225.810059], [183.116898, 16888.755859], [184.122437, 3707.184326], [185.131851, 23406.775391], [187.148239, 17571.296875], [189.162292, 13946.660156], [195.11554, 3851.357178], [197.132233, 15391.625977], [199.148239, 34634.941406], [201.163162, 22466.695312], [202.105515, 9579.943359], [203.17778, 5329.450684], [209.131378, 4340.839844], [211.148224, 21139.9375], [213.163498, 138746.078125], [215.179169, 35918.066406], [223.147034, 4282.052246], [225.16188, 10986.242188], [227.179199, 52219.296875], [229.195007, 24727.306641], [231.171982, 4629.265625], [239.177673, 9422.688477], [241.195084, 29370.441406], [251.176926, 5557.566895], [253.194748, 46352.714844], [255.20871, 13701.15332], [266.645721, 3099.485352], [267.210175, 16564.732422], [269.222595, 5409.000488], [281.226562, 14925.885742], [297.253815, 4132.074707], [321.253937, 8949.005859], [323.27298, 165274.734375], [341.283234, 6485.438965], [346.199066, 4060.197998], [355.264374, 5516.160645], [384.325073, 3622.936279], [396.28595, 14482.323242], [410.300049, 9591.03125], [412.318115, 4247.765137], [456.309692, 229344.21875], [457.24765, 3221.66626], [474.319305, 124059.476562], [492.328888, 114165.0], [492.425934, 4209.804688], [510.336884, 170599.828125]], "ms2_explained_intensity": 0.8907}, {"metadata": {"COMPOUND_NAME": "Glutamine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.375000", "EXACTMASS": "522.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C29H50N2O6/c1-16(5-4-12-31-22(27(36)37)8-9-25(30)35)19-6-7-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,31-34H,4-15H2,1-3H3,(H2,30,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24?,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358169", "EXTRACTSCAN": "1081", "SCANS": "84", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "84", "FORMULA": "C29H50N2O6", "INCHIAUX": "RTSALWYRTROKLT-XXNFOXOISA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][Ring2][C][C][C][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-05fr-4920270000-c3eac583e107e6b1ddd0"}, "peaks": [[54.374729, 2522.414551], [58.15255, 4804.804688], [60.807598, 2430.927734], [72.081413, 5541.72168], [73.028923, 3184.88208], [81.070534, 5296.891113], [84.044983, 3488.251465], [86.060501, 2929.806396], [88.022018, 2576.369629], [89.059929, 3096.620605], [92.54995, 13159.952148], [92.556236, 4153.23584], [95.085838, 6314.755859], [100.601929, 2769.389648], [105.070152, 5097.897949], [109.101631, 3400.012207], [114.055, 5681.64209], [119.085587, 7007.727539], [130.049927, 24264.707031], [133.101486, 5055.484375], [142.049728, 9049.750977], [143.085693, 4240.449219], [145.101028, 11541.073242], [147.117325, 5699.02832], [157.100891, 6389.507324], [159.116547, 15638.087891], [161.133194, 3138.65625], [171.116272, 5644.782227], [185.132614, 2906.328369], [197.132828, 3141.296143], [198.112778, 4267.910645], [199.147781, 3282.893555], [199.765503, 3227.883789], [213.163651, 11871.371094], [216.531448, 2990.586914], [225.162186, 2839.586182], [227.17894, 3796.311035], [239.178589, 2840.533203], [241.194885, 3536.085693], [242.636124, 2900.885254], [253.195175, 4351.342773], [323.272705, 7847.865234], [337.383362, 3158.683594], [452.313751, 10293.663086], [469.341492, 11831.003906], [487.353455, 20533.462891], [505.364319, 25552.253906], [523.372192, 72940.734375], [523.435059, 4843.188477]], "ms2_explained_intensity": 0.6885}, {"metadata": {"COMPOUND_NAME": "Glycine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "452.337000", "EXACTMASS": "451.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C26H45NO5/c1-15(5-4-10-27-14-23(31)32)18-6-7-19-24-20(13-22(30)26(18,19)3)25(2)9-8-17(28)11-16(25)12-21(24)29/h15-22,24,27-30H,4-14H2,1-3H3,(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,22?,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358170", "EXTRACTSCAN": "1082", "SCANS": "87", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "87", "FORMULA": "C26H45NO5", "INCHIAUX": "OUZFMLALCNWGCB-XSYWVNRJSA-N", "SELFIES": "[C][C@H1][Branch1][O][C][C][C][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0h2b-1944400000-3f67001e4c1ada16a14b"}, "peaks": [[50.25946, 60194.78125], [54.067692, 4406.706543], [55.054951, 15443.696289], [60.045059, 11786.554688], [66.42498, 4470.493652], [67.055, 51232.3125], [68.050232, 41606.78125], [69.067177, 6696.905273], [69.070641, 81572.53125], [71.560417, 4241.495605], [76.039848, 11102.333984], [78.740227, 4398.419922], [79.054817, 49387.210938], [81.070503, 134262.78125], [83.086159, 32501.496094], [88.039864, 89390.671875], [91.05468, 57038.785156], [92.548103, 13373.768555], [92.554512, 24149.988281], [93.070374, 125920.507812], [95.085991, 206933.640625], [95.09227, 8346.472656], [97.101486, 18017.025391], [98.096764, 64871.957031], [105.063187, 11643.391602], [105.070213, 199492.5], [107.085823, 205551.25], [107.091248, 2797.209473], [109.064903, 6883.879395], [109.09436, 9711.606445], [109.101463, 157065.84375], [111.117012, 5741.556641], [114.055183, 315328.65625], [114.090393, 5409.550293], [115.054466, 7540.758301], [117.070091, 52998.101562], [119.076897, 4519.666992], [119.085663, 218495.875], [121.101257, 130269.15625], [121.107933, 2898.255859], [123.116898, 70326.164062], [123.563248, 5520.25], [128.0616, 10322.947266], [128.070633, 13063.045898], [129.069672, 27450.4375], [131.085556, 147501.84375], [133.101166, 201032.09375], [135.11673, 144690.03125], [137.132278, 12716.75293], [142.077286, 15700.779297], [142.086929, 34015.847656], [143.08548, 178143.6875], [144.093506, 7911.999512], [144.101944, 136531.109375], [145.101089, 417940.75], [145.11322, 9521.21875], [147.105469, 10874.646484], [147.116714, 177387.34375], [149.132416, 87871.78125], [155.085129, 26384.324219], [156.092773, 13634.356445], [156.380325, 5248.242676], [157.087921, 9175.511719], [157.101074, 270615.125], [159.103134, 12232.490234], [159.116699, 345276.59375], [159.126602, 6864.855957], [161.118637, 10049.599609], [161.132324, 212283.03125], [161.142441, 3224.7771], [162.873672, 5320.834473], [163.147873, 52942.273438], [165.127365, 5991.452637], [167.07074, 10839.769531], [169.100937, 40620.984375], [170.107803, 6987.793457], [171.116608, 259018.046875], [172.124115, 9293.21875], [173.132324, 198418.078125], [175.147797, 89944.992188], [177.163177, 11281.214844], [181.101776, 4951.453613], [182.118011, 7181.385254], [183.116623, 47130.527344], [184.133804, 10610.350586], [185.115784, 7712.024414], [185.132355, 152163.046875], [187.14801, 93944.484375], [189.163818, 72920.21875], [194.118774, 9197.979492], [197.132294, 63752.964844], [199.148056, 181726.109375], [201.144958, 7337.162109], [201.163559, 128351.65625], [203.17926, 34514.199219], [209.132584, 7671.857422], [210.148605, 5386.021484], [211.14798, 74330.25], [213.163483, 887907.8125], [215.17923, 216146.109375], [217.194458, 11955.555664], [223.146194, 6441.412598], [225.163483, 55462.945312], [227.156357, 11739.828125], [227.17923, 330969.28125], [229.194839, 109625.570312], [231.173798, 12354.720703], [236.165085, 8664.207031], [237.162582, 9345.053711], [239.17981, 52201.777344], [241.195007, 153951.34375], [241.806183, 5121.591309], [243.210007, 11353.101562], [245.189865, 12162.686523], [251.179504, 10593.914062], [253.194702, 217013.546875], [254.202179, 14339.44043], [255.20993, 45840.027344], [255.564987, 4928.01123], [257.225372, 9193.685547], [265.196899, 6947.344727], [267.21048, 78360.46875], [269.225006, 18339.458984], [270.465027, 5389.763184], [271.167419, 5559.001953], [279.209167, 5378.817383], [281.226013, 51222.253906], [288.195465, 32298.111328], [290.211945, 14535.228516], [293.229248, 5706.513184], [295.241699, 9515.25], [297.257416, 20716.025391], [304.225952, 9731.362305], [321.257202, 14679.990234], [323.272888, 858544.5], [341.282562, 52054.46875], [344.256958, 8960.700195], [352.298981, 59030.886719], [354.315552, 17740.054688], [370.310974, 16074.444336], [381.206085, 14087.693359], [385.236542, 10842.152344], [388.319824, 11513.527344], [398.304962, 1292863.875], [399.215973, 18786.025391], [403.246613, 8628.44043], [416.31543, 788146.5625], [417.225037, 9360.78125], [434.325867, 633346.3125], [452.335693, 1111290.0]], "ms2_explained_intensity": 0.8902}, {"metadata": {"COMPOUND_NAME": "glycylvaline_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "551.405000", "EXACTMASS": "550.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O", "INCHI": "InChI=1S/C31H54N2O6/c1-17(2)28(29(38)39)33-26(37)16-32-12-6-7-18(3)21-8-9-22-27-23(15-25(36)31(21,22)5)30(4)11-10-20(34)13-19(30)14-24(27)35/h17-25,27-28,32,34-36H,6-16H2,1-5H3,(H,33,37)(H,38,39)/t18-,19+,20-,21-,22+,23+,24-,25?,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358171", "EXTRACTSCAN": "1083", "SCANS": "88", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "88", "FORMULA": "C31H54N2O6", "INCHIAUX": "VVSNPLMMXBXTEV-QSZIJHMLSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-3844390000-b25e1a474b736e393ae9"}, "peaks": [[50.271599, 2279.843262], [55.26358, 2260.719482], [56.329449, 2311.861572], [56.932999, 2979.848389], [57.264641, 3274.368164], [61.266819, 4055.7146], [67.054993, 2764.743652], [70.065971, 3861.873047], [72.081284, 4569.911133], [74.801933, 2446.923584], [81.070381, 6136.723145], [87.884361, 2959.875], [92.552643, 12708.589844], [93.070221, 4879.194336], [95.085922, 6597.683105], [98.096802, 9800.55957], [105.070007, 4565.335938], [107.085587, 9495.113281], [109.101372, 7146.068359], [119.085831, 5818.234375], [121.100761, 3959.046143], [121.82959, 3223.294189], [123.116837, 3711.933594], [129.102341, 3410.565674], [131.085999, 5589.30127], [133.101135, 5915.838867], [135.116913, 3336.387451], [138.127945, 2647.403076], [143.085571, 4297.442871], [145.101059, 12103.044922], [147.115631, 6926.494629], [157.100998, 12065.549805], [159.116119, 13719.97168], [161.132034, 6948.879395], [164.731598, 2790.755615], [169.100708, 6596.675781], [171.116821, 11973.740234], [173.132172, 7123.84375], [175.10791, 4453.407715], [175.147842, 4429.193848], [183.116776, 4805.554688], [185.132767, 8077.22998], [187.148392, 5210.697754], [197.059448, 3266.758545], [199.148056, 5703.170898], [201.16333, 3740.856689], [211.1474, 14098.336914], [213.12352, 7004.939941], [213.163025, 29022.353516], [215.178299, 4872.624512], [225.163437, 6405.170898], [227.179489, 8479.28125], [239.178513, 3837.192627], [244.206802, 3200.703369], [251.178589, 4034.099609], [253.195023, 10994.115234], [321.256897, 12136.742188], [323.272461, 29173.269531], [352.299225, 42168.550781], [370.30896, 12426.417969], [388.318481, 3768.064697], [404.404419, 3284.470703], [413.539734, 3330.391602], [431.911102, 3525.607178], [492.370453, 6188.463379], [497.372406, 56836.050781], [515.384583, 58379.703125], [533.394775, 51276.6875], [551.324219, 5006.037598], [551.405029, 79375.734375], [578.166565, 3223.601807]], "ms2_explained_intensity": 0.802}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "494.330000", "EXACTMASS": "493.323", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C28H47NO4S/c1-16(5-4-11-29-22-9-12-34-26(22)33)19-6-7-20-25-21(15-24(32)28(19,20)3)27(2)10-8-18(30)13-17(27)14-23(25)31/h16-25,29-32H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22+,23-,24?,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358172", "EXTRACTSCAN": "1084", "SCANS": "90", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "90", "FORMULA": "C28H47NO4S", "INCHIAUX": "CPPYVNPWBANJRG-KGJQRPOYSA-N", "SELFIES": "[C][C@H1][Branch1][=N][C][C][C][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0596-1932700000-701c8bc2024f45fc9280"}, "peaks": [[50.922791, 15530.958984], [51.44273, 10218.801758], [54.76646, 15176.169922], [54.931129, 13863.259766], [55.054829, 16761.861328], [67.054893, 29483.359375], [69.070511, 34579.617188], [72.081223, 15366.019531], [78.569443, 12109.657227], [79.054832, 22651.677734], [81.070488, 74000.578125], [90.037407, 12277.266602], [91.05468, 38675.59375], [92.550667, 56302.210938], [93.070282, 63630.726562], [95.085922, 92476.257812], [102.037491, 60291.183594], [105.070427, 85307.078125], [107.08596, 108129.578125], [109.101486, 73757.867188], [117.070152, 18188.056641], [118.031837, 15596.455078], [119.085777, 96799.234375], [121.101158, 75300.78125], [123.11702, 30458.298828], [125.799667, 13346.145508], [128.053024, 44327.105469], [130.031937, 14372.34375], [131.085587, 78399.78125], [131.936249, 14879.041016], [133.101379, 108214.578125], [135.116669, 59663.457031], [143.08551, 83323.75], [145.101288, 131577.4375], [147.116669, 101187.890625], [149.132416, 37790.527344], [156.047714, 109972.328125], [156.101685, 36845.886719], [157.101028, 112636.632812], [158.099686, 49433.855469], [159.116821, 158521.4375], [161.132156, 104935.054688], [163.147141, 24342.652344], [165.992432, 14560.035156], [169.100937, 36142.609375], [171.116714, 88301.75], [173.131912, 82921.90625], [175.147537, 50553.632812], [182.344849, 16150.5625], [183.116928, 18304.558594], [185.132553, 60301.773438], [186.094391, 22947.644531], [186.727921, 13836.931641], [187.148346, 34049.609375], [189.163116, 27272.78125], [197.131927, 20123.599609], [199.14798, 67153.328125], [201.163895, 52379.644531], [203.179489, 25121.976562], [211.147858, 47760.023438], [213.163544, 269764.8125], [215.178864, 102994.898438], [225.163055, 37597.0], [227.179352, 129853.757812], [229.194733, 51976.929688], [239.179993, 24465.492188], [241.194489, 73297.757812], [251.179459, 20575.947266], [253.195648, 94363.140625], [255.210083, 19215.451172], [260.862976, 14861.361328], [267.209991, 38475.8125], [281.22699, 21553.769531], [302.192383, 39584.660156], [321.25708, 17375.511719], [323.273071, 573950.0], [341.283966, 25272.015625], [354.83078, 13443.581055], [394.344574, 42813.6875], [412.303589, 185669.78125], [412.353577, 25058.652344], [430.314575, 22157.916016], [440.2966, 547023.875], [440.350342, 169704.53125], [441.261993, 30271.070312], [458.306274, 265230.78125], [458.361938, 139936.078125], [476.309937, 138585.546875], [476.377777, 123149.578125], [494.324677, 73428.96875], [494.385406, 349663.875]], "ms2_explained_intensity": 0.8141}, {"metadata": {"COMPOUND_NAME": "Isoleucine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.400000", "EXACTMASS": "507.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O", "INCHI": "InChI=1S/C30H53NO5/c1-6-17(2)27(28(35)36)31-13-7-8-18(3)21-9-10-22-26-23(16-25(34)30(21,22)5)29(4)12-11-20(32)14-19(29)15-24(26)33/h17-27,31-34H,6-16H2,1-5H3,(H,35,36)/t17-,18+,19-,20+,21+,22-,23-,24+,25?,26-,27-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358173", "EXTRACTSCAN": "1085", "SCANS": "94", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "94", "FORMULA": "C30H53NO5", "INCHIAUX": "AKEMRHXJFMTGMD-YAZNBDIESA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][P][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ab9-2931730000-ff1c124b2f109a788095"}, "peaks": [[50.485168, 8118.706543], [52.48621, 6788.978027], [54.487301, 6784.494141], [55.055099, 4103.536621], [56.488708, 13150.051758], [58.375549, 2290.390137], [64.200912, 2608.995117], [67.054932, 6995.303711], [68.406517, 3449.075195], [69.070641, 10012.431641], [70.640068, 2614.970215], [79.054939, 5958.702637], [81.070572, 18815.890625], [86.096939, 10073.22168], [88.039932, 3120.719971], [91.054832, 9600.46582], [92.551933, 18310.203125], [93.070236, 14757.624023], [95.086021, 32722.101562], [98.097099, 5456.444336], [99.59623, 2719.196777], [100.112396, 7866.241699], [105.070213, 27158.769531], [107.085876, 29512.568359], [109.101357, 17958.011719], [116.107201, 6065.416016], [117.070007, 4008.096436], [119.085793, 26228.195312], [121.065399, 2753.353516], [121.101227, 15737.175781], [123.1166, 6550.120605], [124.112282, 13366.459961], [124.919449, 2974.349854], [126.128059, 6416.791504], [131.085297, 14512.560547], [132.10199, 6330.864258], [133.100952, 26093.492188], [135.116623, 18307.210938], [143.084991, 20301.291016], [144.102142, 8624.930664], [145.101028, 37843.292969], [147.116531, 24212.589844], [149.132385, 10561.469727], [154.158859, 15828.241211], [157.101227, 24632.107422], [159.116699, 38530.398438], [161.13266, 28659.849609], [163.147903, 3811.360596], [169.101318, 8352.030273], [170.117569, 38642.988281], [171.116821, 19999.171875], [173.132568, 22204.361328], [175.147858, 14394.283203], [183.116608, 9865.5625], [185.13298, 11178.194336], [187.148376, 13445.21582], [189.163864, 8711.054688], [197.132614, 6251.208008], [199.147476, 21696.326172], [200.164963, 9579.143555], [200.750687, 3226.681885], [201.164093, 15268.458008], [203.178955, 3940.117432], [211.148041, 9604.841797], [213.16362, 77323.945312], [215.179626, 23061.785156], [225.16449, 9325.123047], [227.178955, 29654.205078], [229.195007, 13711.951172], [239.179825, 6570.086426], [241.194962, 16200.507812], [251.178574, 4084.803955], [253.194199, 19870.814453], [255.211884, 5126.71875], [267.210999, 8399.230469], [269.22525, 3266.54541], [281.226929, 5385.852539], [302.702393, 3372.463867], [321.258118, 5720.84668], [323.27301, 79452.210938], [341.283813, 6410.033691], [408.362244, 62832.882812], [426.372345, 20346.050781], [444.384613, 14883.258789], [454.367554, 151325.65625], [455.239899, 5034.385254], [462.396545, 4881.378906], [472.314026, 7324.056641], [472.378571, 115883.007812], [473.251404, 4556.569824], [473.3797, 3446.824707], [490.389313, 117947.84375], [508.399841, 254547.75], [508.47876, 5909.170898]], "ms2_explained_intensity": 0.8107}, {"metadata": {"COMPOUND_NAME": "Lysine_C24-Cholaldehyde (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.411000", "EXACTMASS": "522.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C30H54N2O5/c1-18(7-6-14-32-24(28(36)37)8-4-5-13-31)21-9-10-22-27-23(17-26(35)30(21,22)3)29(2)12-11-20(33)15-19(29)16-25(27)34/h18-27,32-35H,4-17,31H2,1-3H3,(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,26?,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358174", "EXTRACTSCAN": "1086", "SCANS": "95", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "95", "INCHIAUX": "NSKYXNSUFHSXLD-QIIFVKNLSA-N", "FORMULA": "C30H54N2O5", "SELFIES": "[C][C@H1][Branch2][Ring1][C][C][C][C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-00di-4520490000-0b74125be1ec448cff81"}, "peaks": [[50.260929, 2639.587402], [51.780319, 2270.370605], [58.156639, 15791.836914], [67.054817, 3665.351562], [67.192574, 2619.546143], [69.070534, 4780.65625], [81.070396, 7079.489258], [84.076309, 5096.086914], [84.081367, 102360.007812], [86.096977, 6214.592285], [91.434807, 3372.785156], [92.5495, 16159.547852], [93.070358, 9694.584961], [95.085953, 11551.280273], [98.096718, 5838.320312], [105.07019, 13325.964844], [107.085648, 8970.039062], [109.10125, 7228.499023], [115.340233, 2883.842041], [119.085922, 10699.9375], [120.654289, 2963.004883], [121.101212, 6842.799805], [124.111641, 5511.732422], [128.070984, 4438.914551], [130.086319, 27705.189453], [131.085922, 10110.220703], [133.101059, 9228.626953], [135.117111, 7788.604492], [142.086716, 7111.871094], [143.085556, 5722.496094], [145.101028, 12577.360352], [147.116928, 9653.170898], [149.132645, 4156.15918], [157.100937, 13125.352539], [159.116852, 14350.804688], [161.13266, 11301.082031], [168.101868, 12855.506836], [171.116882, 11203.50293], [173.132126, 8906.71875], [175.148453, 3919.621094], [185.131302, 8442.47168], [187.148605, 4662.786133], [197.132782, 4337.581055], [198.841415, 2998.059326], [199.148163, 9401.133789], [201.16301, 3087.294678], [213.163712, 33446.652344], [215.179764, 8945.775391], [227.178696, 14028.234375], [229.195129, 8196.147461], [241.195618, 4971.906738], [253.194748, 11817.792969], [267.209869, 4111.433594], [281.227356, 4266.489746], [296.133453, 3304.880371], [323.114166, 3201.808838], [323.273468, 23250.044922], [340.300232, 4809.937988], [358.311401, 4483.994141], [392.604523, 2961.568115], [406.346527, 11460.665039], [408.36322, 8005.169434], [424.356812, 6562.244629], [430.87204, 3346.837402], [451.368988, 3631.77832], [452.352173, 43550.324219], [467.850098, 3612.215088], [469.378296, 26095.787109], [470.360046, 25233.697266], [487.388977, 33119.800781], [488.372925, 12659.166016], [505.401093, 53461.953125], [506.385071, 13263.591797], [523.410828, 322030.125], [526.71405, 2879.895996], [541.413269, 3079.329102]], "ms2_explained_intensity": 0.6622}, {"metadata": {"COMPOUND_NAME": "Lysine_C24-Cholaldehyde (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.411000", "EXACTMASS": "522.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C30H54N2O5/c1-18(7-6-14-32-13-5-4-8-24(31)28(36)37)21-9-10-22-27-23(17-26(35)30(21,22)3)29(2)12-11-20(33)15-19(29)16-25(27)34/h18-27,32-35H,4-17,31H2,1-3H3,(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,26?,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358175", "EXTRACTSCAN": "1087", "SCANS": "96", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "96", "INCHIAUX": "HWYYEGONBAWPML-QIIFVKNLSA-N", "FORMULA": "C30H54N2O5", "SELFIES": "[C][C@H1][Branch2][Ring1][C][C][C][C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-00di-4520490000-0b74125be1ec448cff81"}, "peaks": [[50.260929, 2639.587402], [51.780319, 2270.370605], [58.156639, 15791.836914], [67.054817, 3665.351562], [67.192574, 2619.546143], [69.070534, 4780.65625], [81.070396, 7079.489258], [84.076309, 5096.086914], [84.081367, 102360.007812], [86.096977, 6214.592285], [91.434807, 3372.785156], [92.5495, 16159.547852], [93.070358, 9694.584961], [95.085953, 11551.280273], [98.096718, 5838.320312], [105.07019, 13325.964844], [107.085648, 8970.039062], [109.10125, 7228.499023], [115.340233, 2883.842041], [119.085922, 10699.9375], [120.654289, 2963.004883], [121.101212, 6842.799805], [124.111641, 5511.732422], [128.070984, 4438.914551], [130.086319, 27705.189453], [131.085922, 10110.220703], [133.101059, 9228.626953], [135.117111, 7788.604492], [142.086716, 7111.871094], [143.085556, 5722.496094], [145.101028, 12577.360352], [147.116928, 9653.170898], [149.132645, 4156.15918], [157.100937, 13125.352539], [159.116852, 14350.804688], [161.13266, 11301.082031], [168.101868, 12855.506836], [171.116882, 11203.50293], [173.132126, 8906.71875], [175.148453, 3919.621094], [185.131302, 8442.47168], [187.148605, 4662.786133], [197.132782, 4337.581055], [198.841415, 2998.059326], [199.148163, 9401.133789], [201.16301, 3087.294678], [213.163712, 33446.652344], [215.179764, 8945.775391], [227.178696, 14028.234375], [229.195129, 8196.147461], [241.195618, 4971.906738], [253.194748, 11817.792969], [267.209869, 4111.433594], [281.227356, 4266.489746], [296.133453, 3304.880371], [323.114166, 3201.808838], [323.273468, 23250.044922], [340.300232, 4809.937988], [358.311401, 4483.994141], [392.604523, 2961.568115], [406.346527, 11460.665039], [408.36322, 8005.169434], [424.356812, 6562.244629], [430.87204, 3346.837402], [451.368988, 3631.77832], [452.352173, 43550.324219], [467.850098, 3612.215088], [469.378296, 26095.787109], [470.360046, 25233.697266], [487.388977, 33119.800781], [488.372925, 12659.166016], [505.401093, 53461.953125], [506.385071, 13263.591797], [523.410828, 322030.125], [526.71405, 2879.895996], [541.413269, 3079.329102]], "ms2_explained_intensity": 0.6622}, {"metadata": {"COMPOUND_NAME": "Methionine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "526.356000", "EXACTMASS": "525.349", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O", "INCHI": "InChI=1S/C29H51NO5S/c1-17(6-5-12-30-23(27(34)35)10-13-36-4)20-7-8-21-26-22(16-25(33)29(20,21)3)28(2)11-9-19(31)14-18(28)15-24(26)32/h17-26,30-33H,5-16H2,1-4H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358176", "EXTRACTSCAN": "1088", "SCANS": "98", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "98", "FORMULA": "C29H51NO5S", "INCHIAUX": "HOEHXFCDADDDRC-XSGDTMCDSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][P][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-05di-2931350000-629c9bc3cd2fa22eaee9"}, "peaks": [[52.480289, 1050829.125], [54.479149, 395227.65625], [54.481441, 1181871.5], [54.963249, 273890.5], [56.050259, 405719.3125], [56.482651, 1077420.25], [58.48077, 706111.3125], [58.483841, 2390528.5], [58.812721, 271595.75], [62.749599, 311033.90625], [62.922581, 330073.6875], [64.1455, 296518.0625], [66.768784, 294529.0625], [67.054893, 943874.6875], [69.070587, 1335291.75], [69.969833, 296572.25], [73.011131, 570113.1875], [79.054787, 1030114.875], [81.07045, 3080544.75], [82.767616, 284479.65625], [83.086014, 705211.4375], [85.011559, 329847.0], [87.026947, 437614.84375], [89.508453, 327347.46875], [90.037628, 811572.25], [91.054703, 1351408.625], [92.553131, 1815986.875], [93.070389, 3029521.75], [95.085983, 5596256.0], [96.017433, 340910.84375], [102.037521, 1522525.125], [104.052849, 812822.625], [105.070137, 4635470.5], [107.085876, 4259710.5], [109.101402, 3587801.25], [111.064583, 306148.40625], [114.055153, 806814.4375], [116.070778, 1063320.625], [117.070084, 1159318.0], [119.085663, 5242859.5], [120.354141, 388308.21875], [121.101379, 3037885.5], [123.116943, 1510062.5], [124.111977, 545160.0], [128.052917, 909565.25], [129.069824, 423348.15625], [130.068649, 673347.3125], [130.077667, 396144.125], [131.085449, 3533835.5], [132.046341, 356900.125], [133.101135, 4859226.5], [135.116425, 3240440.25], [143.085434, 3218493.5], [143.686935, 371131.1875], [145.101105, 7586509.5], [147.116684, 3754903.0], [148.042801, 805049.875], [149.132462, 1349131.0], [150.058624, 1105513.625], [155.085388, 675248.0625], [157.101135, 4779284.0], [158.099503, 3262822.5], [159.116486, 7164861.0], [161.132416, 3844681.75], [162.058319, 1388539.5], [163.147995, 869248.8125], [169.101013, 1064427.0], [170.063354, 695821.75], [171.116562, 4248044.5], [173.132263, 3588555.5], [175.147644, 1986392.125], [183.116714, 1453038.25], [185.132568, 2688179.25], [187.147369, 1623018.75], [188.07373, 3943215.5], [189.163712, 1239859.75], [195.115738, 456476.5625], [196.124069, 337834.25], [197.132278, 1494389.25], [198.139709, 379655.78125], [199.148071, 3047360.25], [201.163712, 2193598.0], [209.132965, 426266.59375], [211.148315, 1845753.5], [213.145294, 278093.0625], [213.163406, 10730919.0], [215.178802, 4258874.0], [218.120392, 1690306.25], [225.163727, 1169012.25], [227.179016, 5464242.5], [229.194305, 2231541.75], [239.179398, 1517461.25], [241.195404, 3086160.25], [245.190002, 387651.0625], [251.179062, 456700.75], [253.194489, 2989293.25], [255.210602, 1602911.625], [265.194946, 384362.15625], [267.20932, 2046193.125], [281.226715, 1183517.125], [297.913635, 353333.84375], [321.258148, 663058.6875], [323.235077, 670768.5625], [323.272736, 11824386.0], [341.28363, 760503.875], [346.703644, 434473.65625], [378.315216, 494968.34375], [395.268341, 375722.53125], [396.326599, 606489.875], [412.303528, 3041181.25], [414.335419, 945675.1875], [430.312653, 855272.6875], [448.32428, 433010.5625], [472.254456, 460803.53125], [472.323792, 17986416.0], [472.392395, 624748.0], [490.334198, 22312788.0], [491.341583, 459252.21875], [494.643799, 401226.09375], [508.267029, 577285.25], [508.34494, 19613522.0], [508.423065, 673723.0], [509.352142, 445069.90625], [526.355408, 44938972.0], [527.357727, 1297476.5]], "ms2_explained_intensity": 0.7966}, {"metadata": {"COMPOUND_NAME": "Ornithine_C24-Cholaldehyde (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "509.395000", "EXACTMASS": "508.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C29H52N2O5/c1-17(6-4-12-31-13-5-7-23(30)27(35)36)20-8-9-21-26-22(16-25(34)29(20,21)3)28(2)11-10-19(32)14-18(28)15-24(26)33/h17-26,31-34H,4-16,30H2,1-3H3,(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,25?,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358177", "EXTRACTSCAN": "1089", "SCANS": "100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "100", "INCHIAUX": "RBMRCTYOSRILLR-LKMWVGMUSA-N", "FORMULA": "C29H52N2O5", "SELFIES": "[C][C@H1][Branch1][P][C][C][C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0a4i-3822790000-bfaba042038320621c24"}, "peaks": [[53.3144, 2045.466919], [53.870911, 2422.370361], [56.599232, 12205.645508], [57.156052, 2524.800293], [70.06588, 41032.925781], [76.348999, 2526.153076], [81.070396, 6338.190918], [87.334381, 2450.494629], [91.054459, 3303.021729], [92.54921, 9716.751953], [92.555511, 6380.456055], [93.070747, 4189.383789], [95.086014, 9586.588867], [100.07592, 3203.79834], [105.070091, 9969.475586], [107.086067, 7820.927246], [109.101303, 6778.388672], [115.085587, 3109.31958], [116.070892, 45437.070312], [119.085739, 7862.640625], [121.101227, 5421.696289], [123.115646, 2913.178223], [123.852608, 2580.611328], [127.152733, 2959.723389], [128.070557, 3660.367676], [131.086075, 5399.17334], [133.101105, 8361.495117], [135.117065, 5056.131348], [143.085587, 8097.474609], [145.10112, 8346.770508], [147.11673, 4975.088867], [149.133179, 4664.41748], [153.102173, 3109.622803], [154.085983, 13025.089844], [157.101074, 8746.072266], [159.116806, 12552.673828], [161.13237, 6478.845703], [171.116257, 4659.843262], [173.132492, 7505.850098], [185.132843, 4482.131836], [199.1483, 8252.135742], [213.163437, 25662.076172], [215.179047, 6909.675781], [220.009659, 2818.791748], [227.179367, 7967.216309], [241.195511, 4536.422363], [253.195175, 5804.252441], [255.20961, 3116.403564], [323.273132, 20927.269531], [340.299438, 9322.517578], [341.284119, 3997.083008], [358.309601, 6441.373047], [376.32312, 5192.199707], [384.750488, 3115.206787], [392.32901, 8344.791016], [394.333191, 4735.170898], [422.43631, 3301.760986], [437.352722, 9945.150391], [438.336212, 42494.625], [446.364868, 4876.786621], [455.362915, 14487.211914], [456.344055, 24268.779297], [473.377594, 13431.47168], [474.35672, 20600.058594], [491.384674, 33689.410156], [492.367615, 35725.625], [509.394501, 238932.875]], "ms2_explained_intensity": 0.6228}, {"metadata": {"COMPOUND_NAME": "Ornithine_C24-Cholaldehyde (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "509.395000", "EXACTMASS": "508.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C29H52N2O5/c1-17(6-5-13-31-23(27(35)36)7-4-12-30)20-8-9-21-26-22(16-25(34)29(20,21)3)28(2)11-10-19(32)14-18(28)15-24(26)33/h17-26,31-34H,4-16,30H2,1-3H3,(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,25?,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358178", "EXTRACTSCAN": "1090", "SCANS": "102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "102", "INCHIAUX": "IFKCYNLBQKAECP-LKMWVGMUSA-N", "FORMULA": "C29H52N2O5", "SELFIES": "[C][C@H1][Branch1][P][C][C][C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0a4i-3822790000-bfaba042038320621c24"}, "peaks": [[53.3144, 2045.466919], [53.870911, 2422.370361], [56.599232, 12205.645508], [57.156052, 2524.800293], [70.06588, 41032.925781], [76.348999, 2526.153076], [81.070396, 6338.190918], [87.334381, 2450.494629], [91.054459, 3303.021729], [92.54921, 9716.751953], [92.555511, 6380.456055], [93.070747, 4189.383789], [95.086014, 9586.588867], [100.07592, 3203.79834], [105.070091, 9969.475586], [107.086067, 7820.927246], [109.101303, 6778.388672], [115.085587, 3109.31958], [116.070892, 45437.070312], [119.085739, 7862.640625], [121.101227, 5421.696289], [123.115646, 2913.178223], [123.852608, 2580.611328], [127.152733, 2959.723389], [128.070557, 3660.367676], [131.086075, 5399.17334], [133.101105, 8361.495117], [135.117065, 5056.131348], [143.085587, 8097.474609], [145.10112, 8346.770508], [147.11673, 4975.088867], [149.133179, 4664.41748], [153.102173, 3109.622803], [154.085983, 13025.089844], [157.101074, 8746.072266], [159.116806, 12552.673828], [161.13237, 6478.845703], [171.116257, 4659.843262], [173.132492, 7505.850098], [185.132843, 4482.131836], [199.1483, 8252.135742], [213.163437, 25662.076172], [215.179047, 6909.675781], [220.009659, 2818.791748], [227.179367, 7967.216309], [241.195511, 4536.422363], [253.195175, 5804.252441], [255.20961, 3116.403564], [323.273132, 20927.269531], [340.299438, 9322.517578], [341.284119, 3997.083008], [358.309601, 6441.373047], [376.32312, 5192.199707], [384.750488, 3115.206787], [392.32901, 8344.791016], [394.333191, 4735.170898], [422.43631, 3301.760986], [437.352722, 9945.150391], [438.336212, 42494.625], [446.364868, 4876.786621], [455.362915, 14487.211914], [456.344055, 24268.779297], [473.377594, 13431.47168], [474.35672, 20600.058594], [491.384674, 33689.410156], [492.367615, 35725.625], [509.394501, 238932.875]], "ms2_explained_intensity": 0.6228}, {"metadata": {"COMPOUND_NAME": "Proline_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.368000", "EXACTMASS": "491.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN1CCCC1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C29H49NO5/c1-17(6-4-12-30-13-5-7-23(30)27(34)35)20-8-9-21-26-22(16-25(33)29(20,21)3)28(2)11-10-19(31)14-18(28)15-24(26)32/h17-26,31-33H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,25?,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358179", "EXTRACTSCAN": "1091", "SCANS": "104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "104", "FORMULA": "C29H49NO5", "INCHIAUX": "LEDUIYVMRKAGLZ-LKMWVGMUSA-N", "SELFIES": "[C][C@H1][Branch1][S][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0006-1410900000-5c8d2eac2548e1d9ca7c"}, "peaks": [[50.70499, 40979.808594], [52.703911, 17318.78125], [52.706059, 44149.742188], [53.222488, 14270.112305], [54.70742, 143574.953125], [67.054939, 37886.878906], [69.070473, 46358.507812], [70.06572, 58044.671875], [74.580338, 15999.916016], [79.054817, 30818.605469], [81.070267, 85702.898438], [83.032967, 17963.109375], [83.086311, 16295.154297], [84.081223, 51006.285156], [91.054489, 22958.332031], [92.548317, 32473.003906], [92.554413, 51438.554688], [93.070213, 84530.242188], [95.085876, 118268.304688], [97.101173, 22130.478516], [100.076118, 56167.539062], [105.070297, 147088.484375], [107.085777, 99798.859375], [109.101387, 79798.59375], [110.096413, 30811.765625], [114.055168, 38903.832031], [116.07074, 67773.78125], [119.085457, 143413.515625], [121.101311, 83359.726562], [123.116959, 19372.125], [128.070526, 230808.09375], [130.44722, 16981.173828], [131.085464, 72973.710938], [133.101059, 103089.59375], [135.116913, 83130.835938], [138.127457, 27942.117188], [143.085556, 79414.296875], [145.101105, 185869.15625], [147.116867, 88326.164062], [149.132553, 47039.195312], [154.086166, 353749.78125], [155.085663, 19983.619141], [157.101135, 105883.242188], [159.11676, 171015.953125], [161.132568, 121956.570312], [163.147827, 38022.769531], [169.1017, 26244.173828], [171.11673, 113673.929688], [173.132263, 138386.234375], [174.339584, 17040.072266], [175.147751, 46351.75], [183.115936, 28339.738281], [184.133331, 96386.09375], [185.132187, 75480.523438], [187.14856, 45689.734375], [189.163483, 35130.996094], [197.132217, 33275.796875], [199.148254, 82906.796875], [201.163681, 57350.683594], [211.14772, 25791.740234], [213.163559, 341398.65625], [214.901749, 20574.029297], [215.178711, 138346.0], [227.179108, 151869.484375], [229.194519, 52624.40625], [239.180542, 21730.0625], [241.195236, 67912.585938], [253.194565, 94878.695312], [255.210648, 31644.689453], [267.210144, 37561.816406], [281.225372, 23917.082031], [298.25415, 23512.894531], [300.682373, 19441.466797], [323.273041, 241659.984375], [337.972809, 19466.212891], [392.330475, 214423.640625], [394.347107, 64345.789062], [410.341522, 59354.085938], [428.35202, 43019.339844], [438.288849, 20582.453125], [438.335724, 1299872.625], [446.361176, 61932.003906], [456.34671, 848857.0], [474.357086, 980991.125], [492.367645, 2743703.5], [493.373474, 22234.029297], [495.511963, 22465.732422]], "ms2_explained_intensity": 0.7224}, {"metadata": {"COMPOUND_NAME": "Threonine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.363000", "EXACTMASS": "495.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O", "INCHI": "InChI=1S/C28H49NO6/c1-15(6-5-11-29-25(16(2)30)26(34)35)19-7-8-20-24-21(14-23(33)28(19,20)4)27(3)10-9-18(31)12-17(27)13-22(24)32/h15-25,29-33H,5-14H2,1-4H3,(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,23?,24+,25?,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358180", "EXTRACTSCAN": "1092", "SCANS": "113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "113", "FORMULA": "C28H49NO6", "INCHIAUX": "YJGYEJZHLQQPBY-QHXAQZTKSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring2][P][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01r5-2831900000-dc8c21793bf81787902e"}, "peaks": [[51.1469, 6994.473145], [51.148918, 29467.390625], [53.150139, 27460.142578], [53.189331, 8061.900391], [53.61129, 7224.550781], [55.05492, 10194.408203], [55.151348, 57366.40625], [67.054878, 37204.023438], [69.070633, 20497.279297], [70.065819, 9265.40625], [74.060608, 17606.4375], [75.95813, 7333.747559], [76.705223, 8276.883789], [79.05484, 29617.761719], [79.571419, 9845.837891], [81.070473, 76973.609375], [83.086067, 17023.78125], [85.098831, 8992.126953], [86.060593, 27652.417969], [88.039772, 18624.722656], [91.054787, 37594.855469], [92.553047, 59472.253906], [93.070381, 77961.476562], [95.080368, 13376.635742], [95.086067, 131976.5], [97.101547, 9133.305664], [102.055237, 30369.621094], [105.070297, 108820.734375], [107.085838, 112123.40625], [107.565041, 9183.834961], [109.101387, 93772.351562], [112.0756, 19103.712891], [114.055283, 29330.787109], [117.070389, 19376.390625], [119.085693, 120408.085938], [120.065598, 40781.933594], [121.101349, 74527.0], [123.11702, 25020.931641], [124.111969, 9319.640625], [129.07016, 29111.75], [131.085678, 87988.28125], [132.065399, 47208.691406], [133.101089, 111525.632812], [135.116928, 93159.40625], [142.123474, 9811.830078], [143.085495, 97476.265625], [144.102341, 15799.314453], [145.101151, 198157.421875], [147.116638, 90545.898438], [149.132339, 46392.835938], [155.085373, 16757.402344], [157.101227, 116653.476562], [158.081268, 135669.984375], [159.116653, 180266.546875], [161.132706, 93970.539062], [163.147919, 24488.195312], [169.101669, 45423.542969], [170.117661, 20626.46875], [171.116577, 117288.9375], [173.132568, 112377.015625], [175.148254, 46775.675781], [183.11705, 33920.984375], [185.132217, 79392.75], [187.146744, 51016.515625], [188.128403, 28873.597656], [189.164001, 31302.494141], [197.132446, 25899.839844], [199.147964, 94524.851562], [201.163788, 53097.472656], [206.957413, 10285.320312], [209.131607, 11450.94043], [211.147675, 54972.675781], [213.163605, 353560.625], [215.179932, 89012.890625], [225.163727, 24545.84375], [227.178986, 143674.96875], [229.195648, 50000.769531], [239.179245, 27373.941406], [241.195038, 67630.382812], [245.192184, 12365.861328], [253.194412, 112676.976562], [255.21077, 21125.541016], [267.211426, 44978.105469], [269.226685, 18351.78125], [281.226288, 34224.375], [297.052704, 12709.479492], [321.257324, 18208.621094], [323.273041, 382646.34375], [323.309937, 21384.691406], [334.235382, 15160.691406], [341.283813, 26700.484375], [370.836212, 9852.319336], [378.314423, 13508.359375], [396.326782, 63843.59375], [414.337494, 17221.861328], [424.321198, 60001.519531], [442.331146, 693605.375], [460.341644, 566143.0], [478.352142, 557525.4375], [496.362732, 1144191.375], [496.439423, 17611.408203]], "ms2_explained_intensity": 0.8206}, {"metadata": {"COMPOUND_NAME": "Tyrosine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "558.378000", "EXACTMASS": "557.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C33H51NO6/c1-19(5-4-14-34-27(31(39)40)15-20-6-8-22(35)9-7-20)24-10-11-25-30-26(18-29(38)33(24,25)3)32(2)13-12-23(36)16-21(32)17-28(30)37/h6-9,19,21,23-30,34-38H,4-5,10-18H2,1-3H3,(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28-,29?,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358181", "EXTRACTSCAN": "1093", "SCANS": "116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "116", "FORMULA": "C33H51NO6", "INCHIAUX": "HPMKVPIGPIJQQX-FCKOOIPQSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][=Branch2][C][C][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-05fu-2931080000-a3b68e4adbcef4b8b3da"}, "peaks": [[50.327751, 2351.230469], [52.02393, 2293.915771], [62.387852, 2442.605469], [73.453041, 3279.027588], [81.070358, 3324.0271], [91.05481, 3437.125244], [92.361382, 2713.963135], [92.550926, 16188.430664], [93.070251, 4896.390625], [95.086021, 7047.518555], [97.270721, 2518.424805], [105.070213, 5035.487793], [107.086166, 6790.976562], [109.101593, 6752.161133], [113.690804, 2879.791504], [119.049477, 4939.364746], [119.085564, 9771.25293], [121.064957, 9416.516602], [121.101173, 3909.673584], [123.043991, 11408.081055], [131.085434, 6324.939941], [133.101196, 5544.255371], [143.085541, 5053.340332], [145.1008, 7577.628418], [147.043671, 5498.269043], [147.116409, 3574.178711], [148.075348, 6148.975098], [157.100769, 8697.620117], [159.116562, 8912.943359], [161.133072, 5150.506348], [165.05397, 6017.244141], [171.116745, 7720.283203], [173.132599, 5179.236816], [185.131866, 4138.035156], [187.148605, 4557.959473], [199.148331, 7687.067383], [201.163971, 4349.273438], [211.1483, 4561.447266], [213.163849, 19029.236328], [215.178864, 6870.479004], [220.09642, 6010.359863], [227.180542, 6727.645508], [229.196152, 4150.811035], [241.193161, 3815.013916], [253.195801, 8388.961914], [267.209961, 4412.233398], [323.273254, 23814.773438], [458.338928, 6567.431641], [504.346497, 31268.466797], [517.268738, 3617.769775], [522.356323, 30534.564453], [540.368347, 30594.992188], [558.377869, 50321.792969]], "ms2_explained_intensity": 0.8049}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "528.369000", "EXACTMASS": "527.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNC(C(=O)O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C32H49NO5/c1-19(8-7-15-33-29(30(37)38)20-9-5-4-6-10-20)23-11-12-24-28-25(18-27(36)32(23,24)3)31(2)14-13-22(34)16-21(31)17-26(28)35/h4-6,9-10,19,21-29,33-36H,7-8,11-18H2,1-3H3,(H,37,38)/t19-,21+,22-,23-,24+,25+,26-,27?,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358182", "EXTRACTSCAN": "1094", "SCANS": "122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "122", "FORMULA": "C32H49NO5", "INCHIAUX": "LGUOVPSQWNMGSL-YLNIYSDWSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][Branch1][C][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-024i-2931220000-57ba2c0ab563a75faa9a"}, "peaks": [[52.703911, 15810.294922], [53.863071, 2650.225098], [54.705051, 11998.94043], [55.055012, 7166.511719], [56.050331, 5525.83252], [56.7038, 3534.307373], [56.706322, 9858.331055], [58.707409, 21898.916016], [59.178982, 2724.343262], [63.992119, 2639.945801], [64.825073, 2920.555176], [67.054947, 16531.087891], [69.070633, 24216.832031], [78.170013, 3232.251221], [79.054878, 71526.742188], [81.070557, 42039.113281], [83.085953, 12403.80957], [84.081268, 6978.428223], [86.096939, 8293.72168], [91.05481, 50614.753906], [92.55162, 24674.583984], [92.556618, 4429.658203], [93.070297, 39558.96875], [95.04953, 11407.304688], [95.086014, 66873.257812], [101.060066, 8255.887695], [104.049599, 3578.136475], [105.070198, 86629.148438], [106.065269, 14735.123047], [106.072067, 3719.10376], [107.049423, 79924.390625], [107.079041, 5916.146484], [107.085823, 67739.757812], [109.064934, 6394.463867], [109.101486, 46837.230469], [117.069847, 21489.912109], [118.065239, 10672.018555], [119.085709, 61809.308594], [120.081032, 12843.12207], [121.064484, 5755.254395], [121.101303, 38544.699219], [122.096527, 10859.719727], [123.116989, 22718.009766], [129.070084, 9551.508789], [131.085602, 53819.128906], [133.101166, 65105.828125], [135.033417, 4049.358887], [135.044022, 194490.78125], [135.054642, 6714.924805], [135.080673, 4311.087891], [135.116791, 45376.566406], [136.038864, 4262.881348], [136.075287, 4769.590332], [137.058823, 3934.558594], [141.06987, 4084.625977], [143.085541, 54377.011719], [144.080856, 25669.460938], [144.091873, 5952.17041], [145.089645, 3992.448486], [145.101135, 112721.601562], [146.09639, 6364.353027], [147.11673, 58236.027344], [149.132797, 27306.617188], [151.075226, 5313.387207], [152.071152, 16327.980469], [155.085312, 11507.055664], [156.094025, 4251.937988], [157.101257, 64437.261719], [158.108536, 6092.885254], [159.116837, 98312.03125], [161.132401, 68773.75], [163.147629, 19750.363281], [164.070374, 35457.976562], [167.085022, 4856.44043], [169.101089, 22602.509766], [170.107559, 3900.699463], [171.116623, 71690.992188], [172.124893, 6461.985352], [173.132492, 51654.257812], [174.127655, 12169.345703], [175.076294, 4027.34082], [175.147797, 27720.054688], [176.143509, 6694.087891], [177.164124, 4694.422363], [182.109161, 3375.130371], [183.116501, 27483.779297], [185.095978, 3776.190186], [185.132355, 47051.40625], [187.148193, 27621.869141], [189.163971, 19933.542969], [190.086197, 82129.40625], [195.116684, 9206.313477], [197.132385, 22419.365234], [199.147995, 50317.128906], [201.163589, 36343.59375], [203.17952, 6912.966797], [207.116745, 6118.483887], [209.132126, 7147.066406], [211.147629, 29415.699219], [213.147781, 3723.102051], [213.163513, 191816.125], [213.18425, 7131.021973], [215.179321, 68636.4375], [217.195343, 4225.447754], [220.132904, 23100.751953], [223.147507, 4780.387695], [225.128677, 4826.091309], [225.163208, 14486.162109], [227.179276, 79245.382812], [229.194901, 30272.574219], [239.179657, 17270.740234], [241.194702, 43782.738281], [243.585434, 3940.923096], [251.179901, 9238.415039], [252.188232, 4057.655273], [253.194794, 102487.039062], [255.21048, 15343.181641], [261.163086, 4662.972656], [267.209656, 24031.357422], [269.226257, 4649.345215], [271.207031, 6007.396973], [279.208527, 4678.144043], [281.226532, 23632.607422], [321.256989, 6627.462891], [323.272919, 195177.53125], [324.269775, 11911.71875], [333.186859, 6109.509277], [340.300446, 14881.402344], [341.284821, 11726.790039], [351.232391, 4324.155762], [364.228943, 3603.059082], [387.217743, 6512.704102], [397.198792, 4063.772461], [415.205017, 4195.186523], [428.331055, 45546.8125], [430.347473, 5894.692871], [443.277985, 4305.640625], [446.341034, 18693.160156], [457.256439, 8707.579102], [464.352631, 13357.272461], [474.264099, 7563.149902], [474.33606, 324918.75], [474.407257, 7956.979004], [475.266724, 10393.412109], [492.34671, 229296.078125], [510.357239, 200486.453125], [528.367371, 418682.03125], [529.368103, 4807.674316]], "ms2_explained_intensity": 0.8683}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "603.364000", "EXACTMASS": "602.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C33H50N2O8/c1-18(5-4-12-34-25(31(40)41)13-19-6-9-27(37)26(14-19)35(42)43)22-7-8-23-30-24(17-29(39)33(22,23)3)32(2)11-10-21(36)15-20(32)16-28(30)38/h6,9,14,18,20-25,28-30,34,36-39H,4-5,7-8,10-13,15-17H2,1-3H3,(H,40,41)/t18-,20+,21-,22-,23+,24+,25+,28-,29?,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358183", "EXTRACTSCAN": "1095", "SCANS": "123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "123", "FORMULA": "C33H50N2O8", "INCHIAUX": "BNRYYJVRJNHKME-LRLPYNSLSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][P][C][C][C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-052b-1951030000-585e3efee5fefa3d77a1"}, "peaks": [[55.682369, 2709.494629], [56.040272, 2908.561279], [61.0368, 15188.567383], [63.037689, 3553.025146], [67.054932, 18956.375], [69.070633, 16202.648438], [74.141258, 3318.619629], [79.054802, 11360.385742], [81.070534, 30229.693359], [83.086098, 7991.644043], [91.054703, 12584.341797], [92.548592, 12192.412109], [92.555206, 8024.553223], [93.070427, 27421.792969], [95.080269, 4247.039062], [95.086037, 40444.035156], [102.082092, 3104.810059], [105.070343, 56841.609375], [107.085922, 43392.136719], [109.101257, 30772.054688], [115.449707, 2992.815186], [116.888786, 3409.376709], [117.070068, 13771.779297], [119.085716, 46287.496094], [120.057281, 6333.355469], [121.101288, 24868.482422], [122.096519, 11656.245117], [123.117104, 7894.297363], [128.061874, 3860.60376], [129.069855, 5016.496094], [131.085419, 29875.804688], [133.100998, 35551.550781], [135.116699, 27654.433594], [142.076813, 4027.328857], [143.085373, 41477.695312], [144.093002, 3114.846924], [145.101166, 73431.546875], [147.067749, 5643.740723], [147.116684, 38732.726562], [149.132553, 17349.357422], [152.034241, 32095.835938], [155.085968, 6674.55957], [156.093079, 5266.600098], [157.101212, 59438.320312], [159.116653, 72331.1875], [161.132248, 38949.300781], [163.147415, 6214.08252], [164.034454, 5108.033203], [166.049713, 11840.03125], [168.028748, 10626.044922], [169.101852, 8753.181641], [171.11647, 48327.535156], [173.132614, 35326.277344], [175.147751, 15915.537109], [181.060562, 29827.939453], [183.117188, 11932.109375], [185.132111, 32323.851562], [187.148087, 20476.472656], [189.164108, 10643.222656], [193.060822, 21734.224609], [195.076324, 5377.913574], [197.133057, 8234.469727], [199.147873, 31426.908203], [201.164124, 22318.337891], [203.179169, 4565.189941], [210.040665, 7899.527344], [211.071701, 6354.951172], [211.147842, 12076.006836], [213.163589, 147956.46875], [213.184204, 6759.407715], [215.179611, 38629.914062], [219.076218, 23720.859375], [225.163635, 6804.558105], [227.065536, 6560.53125], [227.17926, 55350.125], [229.19516, 19277.333984], [239.065842, 31973.480469], [239.17926, 13813.458984], [241.19516, 25846.207031], [249.123108, 13983.177734], [253.195023, 46679.828125], [255.211044, 9827.219727], [265.081543, 80089.398438], [267.210175, 13322.273438], [281.2258, 8781.733398], [295.128479, 19982.585938], [323.272736, 179498.6875], [341.283722, 5638.822266], [433.040009, 3804.721191], [439.220245, 5417.408203], [441.242981, 4158.373535], [445.232391, 3243.680176], [485.495483, 3784.142578], [495.281433, 4161.336426], [503.3255, 19134.027344], [521.339294, 4730.811035], [549.244873, 7154.519043], [549.33197, 294112.03125], [549.397583, 5240.251465], [549.41864, 8008.244141], [567.341248, 77080.976562], [585.350403, 30422.894531], [603.363403, 9929.672852]], "ms2_explained_intensity": 0.9519}, {"metadata": {"COMPOUND_NAME": "Dopamine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.384000", "EXACTMASS": "529.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCc1ccc(O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C32H51NO5/c1-19(5-4-13-33-14-11-20-6-9-26(35)27(36)15-20)23-7-8-24-30-25(18-29(38)32(23,24)3)31(2)12-10-22(34)16-21(31)17-28(30)37/h6,9,15,19,21-25,28-30,33-38H,4-5,7-8,10-14,16-18H2,1-3H3/t19-,21+,22-,23-,24+,25+,28-,29?,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358184", "EXTRACTSCAN": "1096", "SCANS": "129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "129", "FORMULA": "C32H51NO5", "INCHIAUX": "HPTWZFSSYJLZEU-BOTGEMHDSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][Branch1][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-001r-2920180000-61ef3f1176aff0bd97c3"}, "peaks": [[52.9277, 5406.851562], [54.929001, 9789.302734], [56.050369, 3445.322266], [56.59132, 3002.815674], [56.927689, 3728.442871], [56.930149, 11546.342773], [58.92815, 7509.150391], [58.93137, 64809.042969], [58.94471, 2784.481934], [64.416031, 3093.192871], [65.862877, 2817.588623], [67.055, 8448.828125], [69.070549, 11519.938477], [70.959373, 3110.061768], [79.054787, 7959.421387], [81.070549, 24169.830078], [83.086143, 5938.172363], [86.096848, 4460.214355], [91.04908, 5953.333984], [91.054749, 124852.789062], [92.549088, 9626.209961], [92.555267, 7061.143066], [93.070251, 23876.216797], [95.086098, 39673.058594], [98.096642, 13986.946289], [100.744637, 3344.623291], [105.07029, 42083.714844], [107.085823, 33205.132812], [109.06501, 10849.40625], [109.101593, 30233.892578], [109.545128, 3409.59082], [117.070061, 6787.88623], [119.049263, 98633.484375], [119.085419, 33004.300781], [121.065117, 5384.225098], [121.101418, 21026.910156], [122.096443, 3379.010498], [123.116814, 9760.756836], [129.069046, 4771.633301], [131.085342, 25321.1875], [133.101044, 33868.882812], [135.116867, 22440.662109], [137.059616, 646087.75], [143.085556, 24439.308594], [145.10112, 57969.339844], [147.116791, 31319.433594], [149.059708, 4958.031738], [149.132477, 12575.931641], [152.070694, 9369.841797], [154.086288, 6260.633301], [157.101074, 30888.292969], [158.720917, 3176.42627], [159.116684, 53271.320312], [161.132202, 31100.318359], [163.147537, 8705.000977], [166.086212, 28156.837891], [169.101242, 11036.467773], [171.116531, 34226.453125], [173.132141, 28454.019531], [175.148285, 13781.884766], [183.116898, 10029.271484], [185.132217, 18811.480469], [185.598907, 3552.990723], [187.147964, 17222.412109], [189.164001, 9994.493164], [192.101715, 45417.550781], [197.132446, 14442.383789], [199.147568, 24511.566406], [201.162903, 22006.746094], [203.179001, 5372.868652], [211.148926, 19030.601562], [213.163528, 98340.960938], [215.179764, 39011.75], [220.131958, 4286.012695], [222.148727, 11399.448242], [225.163284, 7605.462891], [227.178925, 43153.191406], [229.195328, 11873.366211], [239.17897, 9516.089844], [241.195084, 24598.648438], [253.19519, 32074.523438], [255.21199, 9948.668945], [265.193665, 4252.726074], [267.210815, 14038.007812], [269.228058, 5247.933105], [281.226044, 9939.013672], [323.272522, 68321.429688], [340.298401, 23116.734375], [341.280792, 4180.464355], [343.657532, 3912.032959], [352.300568, 11446.526367], [358.311829, 13903.916992], [370.311951, 4754.499512], [376.321838, 9981.670898], [476.288452, 7418.285645], [476.352081, 113639.421875], [489.292145, 3605.595215], [494.362061, 194792.984375], [512.372803, 227174.546875], [530.384033, 1188743.75]], "ms2_explained_intensity": 0.6783}, {"metadata": {"COMPOUND_NAME": "GABA_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.368000", "EXACTMASS": "479.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C28H49NO5/c1-17(6-4-12-29-13-5-7-25(33)34)20-8-9-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30)14-18(27)15-23(26)31/h17-24,26,29-32H,4-16H2,1-3H3,(H,33,34)/t17-,18+,19-,20-,21+,22+,23-,24?,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358185", "EXTRACTSCAN": "1097", "SCANS": "130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "130", "FORMULA": "C28H49NO5", "INCHIAUX": "BTMHZGOSWGQUSU-AFCYWEAGSA-N", "SELFIES": "[C][C@H1][Branch1][=N][C][C][C][N][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-001i-2510900000-7694ee8666ce2f60dec8"}, "peaks": [[51.370831, 14412.980469], [51.372959, 41150.101562], [53.371319, 26940.529297], [53.374088, 189352.78125], [57.77076, 11318.064453], [65.210213, 13142.700195], [67.054939, 46657.980469], [69.070503, 45443.792969], [70.065613, 26148.947266], [79.054817, 56323.859375], [79.622017, 15078.743164], [81.070633, 95058.15625], [81.770279, 12625.412109], [83.085991, 27020.40625], [86.060432, 40887.851562], [86.096642, 20591.574219], [87.044563, 141978.15625], [90.706299, 11403.110352], [91.054588, 52461.945312], [92.550499, 87096.234375], [93.070328, 104753.109375], [95.085983, 187932.765625], [95.514214, 13217.522461], [96.081017, 31420.943359], [98.060463, 178102.0625], [104.071068, 31902.052734], [105.070213, 168053.9375], [107.085876, 178349.765625], [109.10125, 114504.921875], [116.07093, 100371.132812], [117.070137, 40664.101562], [119.08564, 176127.6875], [121.101288, 111381.921875], [123.116867, 49903.886719], [124.075928, 82851.398438], [129.070038, 20387.488281], [131.085449, 97971.171875], [133.101028, 131002.1875], [135.116669, 104381.578125], [139.849884, 12906.779297], [142.086212, 253897.203125], [143.085617, 117597.039062], [145.100937, 262118.40625], [147.116699, 148434.140625], [149.132385, 55903.527344], [154.12207, 22552.177734], [157.101074, 134973.640625], [159.116653, 239913.234375], [161.132477, 134234.546875], [163.148117, 39840.992188], [169.101685, 27530.462891], [171.11676, 174145.359375], [172.133499, 70430.5], [173.131973, 121313.59375], [175.148407, 78671.398438], [175.162018, 12352.387695], [177.164215, 15978.686523], [183.116974, 18427.783203], [185.132233, 107558.320312], [187.147736, 62636.554688], [189.163773, 26935.955078], [197.132477, 37999.449219], [199.147919, 105008.132812], [201.163498, 64725.707031], [211.148758, 45240.804688], [213.163483, 412387.53125], [213.184021, 18238.148438], [215.178741, 137229.09375], [224.496841, 13331.665039], [225.163773, 30905.664062], [227.179245, 140975.328125], [229.194595, 69441.78125], [239.179565, 25499.238281], [241.194824, 77124.914062], [253.195557, 90285.015625], [255.21106, 28040.611328], [267.210449, 43091.359375], [269.223999, 17175.988281], [281.226257, 27209.828125], [316.225677, 21258.839844], [323.272766, 273238.375], [340.29541, 18205.609375], [341.282959, 19791.771484], [426.335907, 918036.6875], [444.283325, 29016.304688], [444.346588, 795950.6875], [462.357361, 932466.8125], [480.367706, 3641164.0]], "ms2_explained_intensity": 0.6815}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.363000", "EXACTMASS": "507.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN1CC(O)CC1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C29H49NO6/c1-16(5-4-10-30-15-19(32)13-23(30)27(35)36)20-6-7-21-26-22(14-25(34)29(20,21)3)28(2)9-8-18(31)11-17(28)12-24(26)33/h16-26,31-34H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358186", "EXTRACTSCAN": "1098", "SCANS": "136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "136", "FORMULA": "C29H49NO6", "INCHIAUX": "XVJPDFJRLAARDE-FIFPGPEMSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][Ring1][C][C][C][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0ab9-2930650000-3936eb6017132ff837ed"}, "peaks": [[50.47921, 23472.751953], [50.481091, 92297.71875], [51.768391, 22760.484375], [52.48003, 32032.738281], [52.482269, 82802.414062], [52.832771, 25191.835938], [54.483452, 76920.054688], [55.05497, 33759.023438], [56.484631, 239262.953125], [57.0644, 21603.898438], [67.054787, 90000.609375], [68.050049, 47535.890625], [69.070534, 94299.148438], [73.734047, 25837.027344], [74.738281, 24021.244141], [76.835167, 26667.632812], [79.054764, 73489.585938], [81.070518, 201019.15625], [81.418892, 23619.441406], [83.086067, 63021.875], [86.060501, 164269.25], [91.054604, 109709.929688], [92.553841, 121085.757812], [93.070396, 152980.28125], [95.085953, 346691.6875], [99.888062, 29073.833984], [100.076149, 78011.554688], [105.070236, 321353.84375], [107.085831, 310588.96875], [109.101517, 242323.515625], [116.070847, 156171.890625], [117.070221, 88899.203125], [119.085732, 343786.28125], [121.101242, 227616.6875], [123.117027, 80289.796875], [126.091377, 71390.773438], [129.069656, 61890.503906], [131.085464, 225939.703125], [132.065292, 181753.0625], [133.101135, 273235.0625], [135.116898, 219221.9375], [143.085632, 248093.40625], [144.065384, 449581.28125], [145.10112, 417950.5625], [147.11673, 235259.578125], [149.132568, 110283.140625], [150.496277, 26319.666016], [154.122269, 63165.945312], [156.093384, 31510.552734], [156.138184, 40757.054688], [157.101044, 265880.46875], [159.116714, 461465.59375], [161.132339, 264928.875], [163.147369, 47186.390625], [169.101334, 74075.851562], [170.080933, 834491.9375], [171.116669, 313196.78125], [173.132614, 253394.4375], [175.147675, 83355.59375], [183.116714, 65298.308594], [184.611877, 26311.058594], [185.13208, 152259.578125], [187.148331, 109033.453125], [189.163544, 67983.976562], [197.13266, 108186.265625], [199.148254, 215818.5], [200.127411, 161919.59375], [201.164108, 142977.90625], [203.179352, 33180.339844], [211.148209, 81291.867188], [213.163589, 812681.0625], [215.179214, 257157.75], [227.178848, 333442.625], [229.194885, 189663.65625], [239.179993, 78999.304688], [241.194778, 178293.96875], [253.194748, 180274.75], [255.2108, 77322.875], [267.211212, 85946.898438], [281.226257, 65369.0], [323.273071, 657458.9375], [408.32489, 196934.4375], [410.343018, 81386.46875], [426.337341, 38386.707031], [454.330872, 1899175.25], [472.341583, 1580371.375], [490.351898, 1663723.875], [508.362915, 4473800.0], [512.07959, 33823.617188]], "ms2_explained_intensity": 0.7666}, {"metadata": {"COMPOUND_NAME": "L-DOPA_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "574.373000", "EXACTMASS": "573.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C33H51NO7/c1-18(5-4-12-34-25(31(40)41)13-19-6-9-26(36)27(37)14-19)22-7-8-23-30-24(17-29(39)33(22,23)3)32(2)11-10-21(35)15-20(32)16-28(30)38/h6,9,14,18,20-25,28-30,34-39H,4-5,7-8,10-13,15-17H2,1-3H3,(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28-,29?,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358187", "EXTRACTSCAN": "1099", "SCANS": "138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "138", "FORMULA": "C33H51NO7", "INCHIAUX": "MFRXBVNBYIADMX-QTSRPGFPSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][N][C][C][C][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-00di-2931060000-7ed72e88387b7cc6d191"}, "peaks": [[50.41534, 2683.00708], [50.60075, 2585.519775], [52.703659, 3453.03833], [53.978001, 2277.608154], [56.129108, 2650.137451], [57.815571, 17108.076172], [58.041908, 4627.803711], [59.81673, 14655.211914], [61.815239, 2898.609131], [61.81794, 13081.833984], [63.815411, 6119.136719], [63.819172, 28076.462891], [67.054947, 21013.517578], [69.070717, 16472.863281], [71.285927, 3421.150146], [73.028992, 11154.02832], [78.467873, 2808.789307], [78.543922, 3283.660889], [79.054947, 16428.484375], [79.463127, 3390.857178], [80.054871, 5767.529297], [81.070427, 44753.90625], [83.086067, 7526.064941], [84.081123, 3692.312988], [86.096947, 3080.276367], [87.044609, 6224.655273], [89.060349, 27259.361328], [91.054657, 30384.898438], [92.552689, 16273.533203], [93.070427, 44080.886719], [95.049309, 4456.613281], [95.085953, 62470.335938], [97.10154, 5591.725586], [102.067581, 7462.269043], [105.070107, 74182.804688], [107.049629, 8382.693359], [107.085854, 65504.386719], [109.101463, 45593.148438], [111.044289, 25986.451172], [117.070084, 17202.582031], [119.049271, 4604.303223], [119.085579, 69693.148438], [121.065536, 5314.468262], [121.101143, 39192.589844], [123.044296, 19388.478516], [123.117401, 18422.681641], [129.069992, 12237.332031], [131.070297, 5013.186035], [131.085617, 44506.574219], [133.085953, 25963.566406], [133.101059, 65573.351562], [135.043961, 50000.1875], [135.11673, 43329.449219], [137.059601, 51930.796875], [139.038788, 88882.867188], [142.086456, 12708.560547], [143.085464, 52022.683594], [144.081741, 4488.914062], [144.092407, 5206.896973], [145.065933, 4230.664551], [145.100983, 105411.53125], [145.111816, 7082.308594], [146.059845, 7282.087402], [146.094284, 4786.10498], [147.116608, 60075.0], [149.132492, 21404.820312], [152.070419, 32353.642578], [155.08551, 9683.874023], [156.093506, 7527.483398], [157.101135, 64133.449219], [159.116623, 82144.90625], [159.129135, 6244.392578], [161.132202, 57234.820312], [162.055344, 4896.930176], [163.039215, 19768.666016], [163.148178, 12149.151367], [164.057053, 2488.561279], [164.07019, 67909.664062], [166.086533, 26007.597656], [169.101379, 19277.755859], [170.108978, 4884.833496], [171.116562, 64456.269531], [173.132141, 50184.417969], [173.396286, 4115.58252], [175.148132, 19255.484375], [177.112762, 8640.249023], [178.119888, 4420.064453], [180.101685, 6829.933594], [181.04921, 32280.451172], [181.101288, 5463.069824], [183.116943, 13294.529297], [185.132248, 43245.839844], [187.14798, 29465.65625], [189.163681, 17113.169922], [190.085556, 17789.351562], [192.101593, 5936.513672], [195.116943, 6286.380859], [197.132187, 18073.941406], [198.075882, 20236.632812], [198.140442, 5019.899414], [199.147903, 52648.058594], [201.163071, 36447.324219], [203.179413, 7518.11377], [210.07579, 24365.248047], [211.147827, 31405.292969], [213.163483, 188599.546875], [213.183975, 7127.619629], [215.179092, 63197.421875], [220.132996, 18225.960938], [225.163467, 12547.535156], [227.179092, 74257.632812], [229.194717, 35436.648438], [236.091232, 70965.640625], [239.179901, 20951.539062], [241.194351, 41433.816406], [251.179214, 6482.771484], [253.194824, 55183.027344], [255.211121, 13801.057617], [265.195251, 5848.611816], [266.138031, 19930.148438], [267.210266, 28288.507812], [269.226227, 7088.977051], [281.225983, 17663.945312], [295.240234, 3775.842041], [321.257874, 15054.791016], [323.272797, 163555.625], [340.299255, 11101.021484], [341.284027, 15727.15625], [358.308136, 4009.725098], [360.340332, 4048.542969], [474.336517, 64915.402344], [492.345093, 25757.472656], [510.356903, 13062.676758], [520.341492, 322568.03125], [521.346802, 6470.837402], [528.366821, 5381.137207], [538.352051, 261772.765625], [538.436462, 7645.671387], [556.362305, 274725.53125], [574.276428, 6865.815918], [574.372742, 544792.6875], [575.373047, 4944.441895]], "ms2_explained_intensity": 0.8455}, {"metadata": {"COMPOUND_NAME": "Leucine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.400000", "EXACTMASS": "507.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O", "INCHI": "InChI=1S/C30H53NO5/c1-17(2)13-24(28(35)36)31-12-6-7-18(3)21-8-9-22-27-23(16-26(34)30(21,22)5)29(4)11-10-20(32)14-19(29)15-25(27)33/h17-27,31-34H,6-16H2,1-5H3,(H,35,36)/t18-,19+,20-,21-,22+,23+,24?,25-,26?,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358188", "EXTRACTSCAN": "1100", "SCANS": "140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "140", "FORMULA": "C30H53NO5", "INCHIAUX": "SBXFUARKVRYUGQ-QIIFVKNLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Ring2][P][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0pi0-2942730000-066e631cc877381e4a40"}, "peaks": [[50.485229, 10350.211914], [52.486252, 7976.443359], [54.48745, 8156.800781], [55.054859, 4002.228516], [56.488708, 17141.757812], [58.452648, 2871.750488], [62.22171, 2850.855469], [67.054863, 11212.514648], [69.070503, 10800.923828], [79.054909, 8782.094727], [81.070557, 30043.222656], [83.086014, 6670.686035], [86.09697, 11262.521484], [88.039848, 16828.001953], [91.05468, 12462.022461], [92.551872, 23191.806641], [93.070267, 22971.373047], [95.085968, 43861.03125], [100.11248, 5122.125488], [101.060242, 7001.820312], [105.070282, 43283.726562], [107.085777, 35384.4375], [109.101486, 27617.328125], [117.069893, 9963.635742], [119.085617, 34682.285156], [121.101593, 25119.789062], [123.117027, 12749.990234], [124.112106, 19333.361328], [126.127838, 9444.351562], [129.070007, 7267.757812], [131.085266, 18006.125], [132.102356, 7147.67334], [133.101059, 28783.902344], [135.079926, 4238.261719], [135.116531, 24028.943359], [143.085175, 24275.921875], [144.080582, 5266.008789], [145.101151, 57931.011719], [147.116562, 33170.429688], [149.132629, 13284.144531], [154.159088, 22662.900391], [155.085602, 7195.520996], [156.094803, 3692.830322], [157.101181, 37318.175781], [159.11676, 53134.660156], [161.13266, 35873.453125], [163.148407, 11587.9375], [169.101196, 12310.044922], [170.117569, 54872.34375], [171.116592, 37376.066406], [173.132538, 27724.748047], [174.091858, 3999.896973], [175.148163, 13440.353516], [183.117203, 13580.175781], [185.132675, 22559.228516], [187.147949, 19232.335938], [189.163895, 11490.379883], [197.058426, 4608.942383], [197.132217, 10123.592773], [198.140991, 4340.906738], [199.112015, 3371.006348], [199.147964, 26268.689453], [200.164108, 13109.188477], [201.163742, 20276.373047], [211.075562, 7711.936035], [211.147446, 19764.730469], [213.163483, 103934.851562], [215.179398, 35753.054688], [217.195831, 3913.365234], [225.128052, 3984.914062], [225.164795, 5978.223633], [227.179123, 48324.945312], [229.194305, 21509.480469], [239.178741, 8214.321289], [240.272537, 3879.850586], [241.194214, 17887.4375], [245.191391, 4110.55957], [246.330383, 3397.196045], [253.122162, 5776.270996], [253.194977, 31754.763672], [255.210312, 6364.814941], [265.194, 6091.654297], [267.211334, 13733.172852], [267.457794, 3478.226318], [281.152527, 3444.946533], [281.22644, 6580.063477], [284.13205, 3693.235352], [293.154602, 4083.371338], [309.148712, 8984.251953], [317.187561, 5030.270508], [321.184204, 6180.529297], [321.257782, 5911.445312], [323.273163, 114574.90625], [335.19928, 4850.408203], [341.283722, 9418.759766], [344.258209, 3846.931396], [345.184174, 5226.590332], [363.193726, 19539.242188], [381.206665, 18160.583984], [400.325867, 4201.980469], [408.362122, 65835.117188], [410.381714, 4296.131348], [423.252563, 9338.413086], [426.373199, 20777.373047], [441.263367, 26598.740234], [444.383636, 11146.490234], [454.318787, 3929.86377], [454.367523, 221265.65625], [459.27298, 25270.09375], [462.39035, 5782.288574], [472.378815, 168618.953125], [490.389008, 152651.953125], [508.399658, 309500.34375]], "ms2_explained_intensity": 0.853}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.335000", "EXACTMASS": "515.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN(C)CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C27H49NO6S/c1-17(6-5-11-28(4)12-13-35(32,33)34)20-7-8-21-25-22(16-24(31)27(20,21)3)26(2)10-9-19(29)14-18(26)15-23(25)30/h17-25,29-31H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23-,24?,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358189", "EXTRACTSCAN": "1101", "SCANS": "143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "143", "FORMULA": "C27H49NO6S", "INCHIAUX": "PRXFRESMTGZQFA-OMTPIOPPSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][C][C][C][C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-03di-1921700000-533713a09db6eebc9090"}, "peaks": [[51.272331, 12618.546875], [51.364231, 58328.082031], [51.366909, 581250.5625], [55.05518, 23089.488281], [56.43671, 12142.217773], [57.434528, 13220.155273], [58.065861, 31656.746094], [67.054848, 60977.117188], [68.750061, 15450.874023], [69.070663, 110202.539062], [70.065727, 23888.138672], [73.795837, 16128.744141], [79.054764, 60171.164062], [81.070473, 220002.140625], [81.167023, 15866.208984], [82.065514, 52538.234375], [83.086143, 52824.316406], [84.591454, 14119.295898], [91.054626, 81808.265625], [91.671593, 14331.083984], [92.553123, 78685.007812], [93.066071, 14964.878906], [93.070473, 163948.328125], [95.086014, 262557.1875], [96.080917, 17828.972656], [97.088707, 38905.929688], [97.101433, 37398.730469], [105.07029, 231025.625], [105.282158, 17591.451172], [107.085838, 244591.5625], [109.101357, 173316.03125], [113.745193, 13540.135742], [115.573936, 40458.910156], [117.069733, 80461.6875], [119.085739, 228244.015625], [121.101486, 166135.125], [122.02697, 63334.492188], [123.116814, 104617.148438], [128.062103, 29084.046875], [129.069611, 62018.554688], [131.085526, 298586.25], [133.101089, 201998.5], [135.116486, 121371.09375], [137.132278, 27836.535156], [138.021423, 33622.035156], [140.037476, 1336979.0], [140.048935, 25619.878906], [142.077835, 36756.785156], [143.085449, 588707.625], [145.089462, 29581.451172], [145.101074, 795550.75], [145.11882, 17997.505859], [147.116623, 179367.65625], [149.132095, 116534.320312], [152.024857, 37561.492188], [152.037476, 1589694.5], [155.085358, 92774.21875], [156.093506, 54519.972656], [157.087967, 36930.398438], [157.101044, 755674.5625], [159.103333, 40482.089844], [159.116699, 884175.0625], [159.130508, 20258.080078], [161.132187, 182786.90625], [163.147934, 120180.992188], [166.053177, 48183.953125], [169.100723, 99605.3125], [171.116577, 625685.0], [172.125046, 23006.392578], [173.13237, 1304083.0], [175.147934, 103676.890625], [177.163025, 25297.892578], [178.05304, 1630174.5], [183.117096, 97846.0], [184.123688, 20255.492188], [185.132278, 328430.75], [186.140015, 18319.800781], [187.148056, 137355.40625], [189.163406, 60169.851562], [189.33078, 17079.099609], [197.132324, 141178.046875], [198.139771, 21364.908203], [199.147934, 418448.8125], [201.163971, 101326.742188], [203.179443, 25463.589844], [206.084274, 55549.1875], [208.099747, 312020.90625], [211.147995, 183671.59375], [213.141525, 17629.462891], [213.147949, 23327.654297], [213.163498, 1572997.125], [215.179153, 121250.21875], [217.194504, 20113.681641], [225.163025, 96644.570312], [227.179199, 327209.96875], [229.194916, 72230.984375], [236.133438, 20224.775391], [239.178787, 85937.578125], [241.194916, 157701.6875], [250.147705, 18733.802734], [253.194626, 484189.4375], [255.211807, 49081.558594], [264.163696, 31597.435547], [265.196411, 19463.908203], [267.210327, 229946.265625], [274.147705, 23285.310547], [281.226501, 77502.867188], [288.16275, 91997.195312], [290.177948, 39335.289062], [297.256165, 29726.849609], [300.162659, 25338.869141], [302.177887, 156498.9375], [304.194183, 126576.03125], [314.179962, 18901.779297], [316.193909, 50101.464844], [323.272491, 660502.1875], [330.209167, 20329.273438], [338.177826, 19175.216797], [340.193634, 184431.015625], [342.209198, 36034.324219], [352.193878, 584086.9375], [352.237061, 38618.019531], [354.209015, 207444.859375], [356.225739, 59786.671875], [366.209259, 162356.34375], [366.312622, 34774.6875], [368.224884, 136897.578125], [370.239716, 32209.111328], [378.208466, 23370.671875], [380.225555, 64456.300781], [382.239868, 76393.640625], [392.222961, 44022.148438], [394.240936, 34311.5625], [406.240509, 90033.796875], [408.255981, 134958.640625], [420.257721, 84650.632812], [462.128723, 28874.816406], [462.167969, 80955.921875], [462.19455, 62073.90625], [462.302979, 11179117.0], [462.437866, 76855.453125], [463.306824, 48512.035156], [480.313629, 157825.796875], [498.32373, 95459.671875]], "ms2_explained_intensity": 0.9243}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "533.361000", "EXACTMASS": "515.328", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCN(C)CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C27H49NO6S/c1-17(6-5-11-28(4)12-13-35(32,33)34)20-7-8-21-25-22(16-24(31)27(20,21)3)26(2)10-9-19(29)14-18(26)15-23(25)30/h17-25,29-31H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23-,24?,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358190", "EXTRACTSCAN": "1102", "SCANS": "145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "145", "FORMULA": "C27H49NO6S", "INCHIAUX": "PRXFRESMTGZQFA-OMTPIOPPSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][C][C][C][C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-03di-1921500000-0a535e9f72d6f1caa2fc"}, "peaks": [[50.63829, 4382.292969], [51.36298, 15460.43457], [51.364189, 58282.75], [51.36689, 566474.0], [51.632851, 4668.900879], [53.039391, 8995.639648], [53.290329, 5615.873535], [53.365509, 11221.652344], [53.36805, 32568.28125], [55.055149, 42126.597656], [55.369251, 30065.949219], [57.07074, 11836.893555], [57.37022, 5970.358887], [58.06596, 45163.648438], [63.375599, 4383.361328], [66.575378, 5079.157715], [67.055023, 140884.625], [69.070633, 192564.484375], [69.876694, 5795.864258], [70.065659, 23039.119141], [72.08149, 8375.541016], [77.039238, 5034.363281], [79.054848, 105122.632812], [81.065536, 7369.063477], [81.07048, 328702.3125], [81.075394, 11080.094727], [82.065742, 54344.917969], [83.086143, 87641.46875], [84.081177, 5177.126465], [85.101692, 5684.399414], [91.054703, 131917.875], [92.553047, 23210.212891], [93.064278, 8218.337891], [93.070343, 264019.25], [95.049606, 12254.942383], [95.085953, 441420.46875], [95.090508, 8330.953125], [95.094963, 7748.635742], [96.081177, 11884.353516], [96.995613, 6437.134277], [97.089073, 58332.515625], [97.094612, 8213.31543], [97.101387, 43882.71875], [103.054642, 4834.956543], [105.070168, 398786.84375], [105.075668, 5270.827637], [107.085823, 366925.75], [107.093269, 12031.124023], [107.096657, 7087.945312], [108.995743, 10980.49707], [109.064903, 10400.831055], [109.101418, 317445.375], [111.116966, 14898.56543], [112.112221, 11393.095703], [115.054642, 12794.288086], [115.572601, 18086.744141], [117.070038, 109974.4375], [119.085648, 413755.34375], [119.098289, 6502.377441], [120.011726, 8694.72168], [121.101318, 261769.09375], [121.110222, 8739.737305], [122.027107, 79613.78125], [123.116943, 141370.421875], [128.061996, 36482.226562], [129.069809, 111800.109375], [130.077835, 21424.642578], [131.08548, 457466.28125], [131.099854, 7793.450195], [133.101135, 333936.46875], [135.116714, 203952.359375], [135.127304, 8465.269531], [137.132339, 17271.347656], [138.021729, 53892.378906], [140.03743, 1875148.875], [141.070038, 32977.441406], [142.077499, 43164.777344], [143.085403, 816753.3125], [144.093262, 39742.066406], [145.101028, 1219442.0], [146.107208, 7413.38916], [147.116684, 259762.34375], [149.132339, 172352.03125], [151.148453, 8545.700195], [152.011719, 18135.652344], [152.03743, 2504075.5], [155.08522, 106202.726562], [156.093063, 60549.101562], [157.101028, 1081068.625], [158.108597, 31991.109375], [159.116653, 1268302.25], [161.118591, 13099.46875], [161.132233, 268729.4375], [163.147919, 147886.71875], [163.161453, 7225.472168], [166.052963, 62723.378906], [169.100906, 148413.796875], [170.108795, 29013.884766], [171.116592, 886906.0], [172.124207, 31333.150391], [173.132324, 1857048.875], [174.139679, 11663.003906], [175.148071, 128034.210938], [177.163315, 33067.5625], [177.37587, 6428.39209], [178.020905, 14710.463867], [178.053009, 2327995.0], [180.068573, 12090.029297], [181.100708, 10819.291992], [182.107971, 11189.262695], [183.116684, 160906.171875], [184.124512, 27010.494141], [185.132263, 498125.375], [186.13945, 8753.697266], [187.147964, 185567.3125], [189.163391, 68707.617188], [192.068909, 15312.676758], [195.117538, 10129.744141], [196.124512, 21039.464844], [197.117661, 6633.384766], [197.132339, 256996.953125], [197.15097, 8695.777344], [198.139771, 32025.824219], [199.128708, 13232.453125], [199.147903, 589990.0625], [200.154221, 8743.219727], [201.16362, 129781.914062], [203.179947, 38595.582031], [205.19516, 5764.952637], [206.084152, 66499.304688], [208.071136, 7547.145996], [208.09993, 467362.65625], [209.133209, 6508.236328], [210.139816, 7069.991211], [211.131287, 5125.359863], [211.147827, 281605.125], [212.155853, 12946.135742], [213.163437, 2115265.25], [214.166748, 8098.350098], [215.179169, 172273.125], [217.19458, 26298.425781], [222.116699, 14947.479492], [223.147476, 9472.897461], [225.163437, 156096.75], [226.170792, 9731.750977], [227.145691, 8678.230469], [227.156158, 13210.779297], [227.179123, 397706.5], [227.202774, 6312.017578], [229.194901, 79509.539062], [236.131424, 12105.733398], [237.163544, 11965.504883], [238.172546, 8090.322754], [239.179123, 124778.882812], [241.194641, 193526.6875], [243.209946, 19509.712891], [246.113617, 10415.037109], [248.131775, 19556.119141], [250.147491, 25976.779297], [251.179657, 8698.720703], [253.194641, 550230.75], [254.202209, 12302.674805], [255.210526, 50025.476562], [257.226166, 7396.131348], [260.131866, 12747.300781], [262.14917, 6220.735352], [264.163055, 29469.261719], [265.194427, 12909.629883], [267.210419, 284591.34375], [269.226471, 22203.119141], [272.235748, 5921.273438], [274.146057, 26484.773438], [276.162323, 26251.681641], [278.178558, 24527.445312], [281.226257, 98065.671875], [282.233429, 7331.647461], [288.162476, 93188.015625], [290.17865, 27174.828125], [295.243073, 8782.3125], [297.257202, 34972.449219], [300.162689, 15663.256836], [302.17807, 175577.40625], [304.193878, 126781.804688], [311.27356, 16174.308594], [312.162506, 13386.470703], [314.178711, 36768.480469], [316.194275, 72219.640625], [318.210938, 20223.4375], [323.272797, 682604.1875], [328.195465, 30101.582031], [330.210175, 12288.074219], [332.224304, 8273.373047], [338.18042, 34042.324219], [340.152893, 11250.736328], [340.193848, 205185.65625], [342.209076, 41806.421875], [344.224396, 9600.083984], [352.193481, 630611.0625], [354.209595, 242292.171875], [356.224152, 55089.589844], [358.24118, 7675.296387], [366.209808, 179517.25], [366.313416, 18442.421875], [368.224884, 159672.703125], [370.241486, 19984.644531], [378.209503, 18044.414062], [380.22525, 67177.0], [382.24057, 64085.175781], [382.346283, 22311.611328], [392.226807, 32330.265625], [394.240814, 38901.898438], [396.256622, 17544.339844], [406.23996, 57381.523438], [408.256287, 135218.265625], [420.256378, 74575.65625], [430.78775, 6915.268066], [434.272827, 17437.607422], [448.289185, 13411.546875], [462.128937, 25807.517578], [462.166534, 74771.5], [462.194366, 45887.152344], [462.302948, 10702797.0], [462.41098, 75018.953125], [462.437653, 77626.703125], [462.478668, 25295.150391], [462.514526, 11592.457031], [463.306335, 31099.654297], [466.055298, 6534.875977], [480.313538, 621436.125], [498.324066, 596041.75], [516.333618, 125299.328125], [516.999268, 8291.088867]], "ms2_explained_intensity": 0.9631}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "538.373000", "EXACTMASS": "537.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O", "INCHI": "InChI=1S/C30H51NO7/c1-16(7-6-12-31-27(28(36)37)17(2)38-18(3)32)21-8-9-22-26-23(15-25(35)30(21,22)5)29(4)11-10-20(33)13-19(29)14-24(26)34/h16-17,19-27,31,33-35H,6-15H2,1-5H3,(H,36,37)/t16-,17-,19+,20-,21-,22+,23+,24-,25?,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358191", "EXTRACTSCAN": "1103", "SCANS": "147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "147", "FORMULA": "C30H51NO7", "INCHIAUX": "LJFDPQJJYBJHQT-CSKZRLSXSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][P][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00ei-2942340000-2d3da6e6af16dda99f82"}, "peaks": [[53.813251, 2627.031982], [53.815498, 6681.897949], [55.81657, 4691.033691], [57.817848, 3849.832275], [59.81274, 6396.771973], [59.819031, 6528.223633], [62.944469, 2417.154541], [67.05497, 8449.852539], [69.070503, 10508.998047], [72.081398, 7370.873047], [73.213181, 2988.52124], [76.546837, 3322.475342], [79.054764, 7648.309082], [81.070427, 19387.296875], [82.156593, 2943.659668], [91.054733, 6769.831543], [92.550591, 15271.198242], [93.070534, 16450.271484], [95.086029, 24390.214844], [102.055321, 5442.251465], [103.166023, 2717.131592], [105.070038, 28575.916016], [107.085823, 24243.480469], [107.731583, 2797.355713], [109.101402, 21164.941406], [114.055023, 4821.9375], [116.070732, 7206.001953], [117.070251, 4583.405273], [119.085648, 28263.486328], [119.120193, 3421.766357], [121.101486, 15815.991211], [123.116753, 9689.483398], [124.112122, 3952.708984], [126.12751, 3839.033203], [128.143555, 3668.212891], [129.069748, 6278.303711], [131.085571, 20044.712891], [132.065918, 7387.22998], [133.10112, 23017.996094], [135.116806, 15620.94043], [137.971008, 3893.312256], [140.070892, 6350.845215], [143.085571, 22108.132812], [145.101257, 44981.828125], [145.604187, 3127.911133], [147.116394, 22753.736328], [149.132416, 8597.210938], [155.085434, 5053.499512], [157.101456, 24990.066406], [157.112579, 4578.477539], [158.08078, 4717.693848], [159.116852, 42749.695312], [161.132217, 22131.683594], [162.019287, 8831.445312], [163.147659, 5385.231445], [169.10112, 9593.942383], [170.117218, 12954.089844], [171.11673, 28174.789062], [173.132187, 26019.804688], [174.076859, 4151.028809], [174.090683, 6130.839355], [175.147903, 10164.12207], [181.100723, 4764.516113], [183.116379, 8338.330078], [185.132401, 22416.962891], [187.14772, 12595.416016], [189.164429, 7188.404297], [191.139664, 2922.661865], [195.116943, 3603.924805], [197.132156, 7577.105957], [199.147995, 20167.705078], [200.092056, 19801.371094], [201.164001, 15105.806641], [211.148117, 20854.511719], [213.163437, 84233.09375], [215.17865, 24517.035156], [224.580261, 2922.545166], [225.163788, 9277.967773], [227.179031, 38276.984375], [229.194107, 15071.212891], [237.164215, 4096.021973], [239.179184, 8328.647461], [241.194717, 17628.486328], [251.180115, 8731.954102], [253.194855, 24305.273438], [255.209152, 3426.557617], [265.19635, 4575.296387], [267.210052, 9089.155273], [281.226593, 5304.068359], [297.256287, 3246.863525], [319.165955, 4266.692383], [321.256897, 8848.797852], [323.272736, 95265.898438], [330.240082, 3459.216553], [341.281586, 7709.737793], [378.31366, 8279.176758], [380.329895, 13229.981445], [396.325623, 7383.790039], [401.199677, 3384.203613], [424.320557, 85609.164062], [438.338898, 4804.376465], [442.33136, 34530.363281], [460.340454, 12065.972656], [466.332062, 7434.483887], [484.341766, 137687.921875], [502.353333, 98577.640625], [520.366943, 75690.171875], [538.313293, 78761.71875], [538.375671, 74851.210938]], "ms2_explained_intensity": 0.8681}, {"metadata": {"COMPOUND_NAME": "Taurine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.319000", "EXACTMASS": "501.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C26H47NO6S/c1-16(5-4-10-27-11-12-34(31,32)33)19-6-7-20-24-21(15-23(30)26(19,20)3)25(2)9-8-18(28)13-17(25)14-22(24)29/h16-24,27-30H,4-15H2,1-3H3,(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358192", "EXTRACTSCAN": "1104", "SCANS": "151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "151", "FORMULA": "C26H47NO6S", "INCHIAUX": "IJPAFXMBCYTHIM-DPEPJAPDSA-N", "SELFIES": "[C][C@H1][Branch1][#C][C][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-0002-2921700000-e238b3bf471697e24433"}, "peaks": [[54.56345, 2486.943115], [54.797291, 2379.794678], [56.224529, 2172.614014], [56.892159, 2055.912842], [57.197128, 2306.547363], [66.097763, 2063.727783], [81.070442, 5455.588867], [89.060127, 3056.092529], [92.552834, 15716.129883], [92.841316, 2545.490723], [93.671272, 3231.121338], [94.562828, 2240.93457], [95.085892, 8349.15625], [105.070168, 9293.462891], [107.085892, 6583.672363], [109.101387, 5446.20166], [111.303688, 2797.612061], [119.085388, 6747.757324], [121.101799, 3219.639893], [126.021622, 8356.801758], [131.085541, 6714.671875], [133.101318, 6062.352539], [135.116455, 4357.770508], [138.022141, 14612.388672], [143.085419, 7871.748047], [145.101212, 17865.080078], [146.064529, 3241.778564], [147.117157, 6824.357422], [157.100861, 12551.833984], [158.700043, 2645.053467], [159.116287, 16942.638672], [161.132339, 3869.17627], [164.037292, 25651.912109], [171.117004, 13754.801758], [173.132233, 18893.880859], [185.132126, 4508.398438], [187.148071, 4165.657227], [189.163712, 3907.539062], [194.084641, 6746.638672], [199.148209, 10147.005859], [211.086426, 3120.319092], [211.148468, 4314.432617], [213.163361, 33878.445312], [215.178574, 4308.477539], [227.179001, 7647.98291], [243.112305, 3695.501221], [253.195099, 10829.079102], [266.929413, 3149.46167], [267.510895, 2767.112061], [273.10321, 2623.517822], [323.272247, 23776.523438], [338.176697, 7141.180176], [448.287445, 186981.140625], [466.300995, 11370.038086], [484.308197, 7260.916016], [502.399475, 12158.708984]], "ms2_explained_intensity": 0.8873}, {"metadata": {"COMPOUND_NAME": "Tyramine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "514.389000", "EXACTMASS": "513.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C32H51NO4/c1-20(5-4-15-33-16-13-21-6-8-23(34)9-7-21)25-10-11-26-30-27(19-29(37)32(25,26)3)31(2)14-12-24(35)17-22(31)18-28(30)36/h6-9,20,22,24-30,33-37H,4-5,10-19H2,1-3H3/t20-,22+,24-,25-,26+,27+,28-,29?,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358193", "EXTRACTSCAN": "1105", "SCANS": "153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "153", "FORMULA": "C32H51NO4", "INCHIAUX": "BOWVDDFWHPBTEX-GJIZMGRMSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][C][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-03k9-1910360000-949ff6b8f7a4f0401469"}, "peaks": [[53.151581, 8410.099609], [55.15279, 12408.131836], [57.151119, 13646.973633], [57.15416, 64563.8125], [60.208019, 4929.094238], [69.070427, 11514.333008], [81.070396, 20809.791016], [91.054832, 37747.875], [92.550537, 25781.960938], [93.070374, 73759.625], [95.049408, 16432.873047], [95.086037, 35102.886719], [101.059807, 7922.568359], [103.054817, 27436.925781], [104.440941, 5824.786621], [105.070068, 42475.976562], [107.085808, 36127.640625], [109.101387, 25305.369141], [119.085617, 32807.882812], [121.064888, 804881.125], [121.101517, 20392.716797], [122.09626, 7122.682617], [123.116623, 8347.49707], [129.071014, 6636.46875], [131.085754, 23855.90625], [133.10112, 30036.160156], [133.421066, 5847.259277], [135.116501, 19332.837891], [136.075516, 13549.756836], [138.091202, 8525.617188], [143.085785, 17396.707031], [144.080444, 9170.017578], [145.101089, 47777.683594], [147.11673, 24284.208984], [149.13269, 14226.467773], [150.091141, 17857.703125], [157.100647, 33421.296875], [159.11673, 40411.019531], [161.132721, 32684.65625], [163.147888, 8122.431641], [163.492798, 6256.319336], [169.101074, 9064.746094], [171.116211, 28911.195312], [173.095627, 7433.774902], [173.133102, 20315.386719], [175.148331, 16285.722656], [176.106506, 32652.628906], [183.116455, 11633.825195], [185.132416, 26259.431641], [187.148636, 13613.198242], [189.163864, 8752.106445], [195.116562, 6984.610352], [197.13269, 11136.666016], [199.147507, 16335.797852], [201.163361, 13372.026367], [206.152954, 9332.924805], [209.13295, 8757.911133], [211.147842, 11583.617188], [213.163696, 68582.445312], [215.179214, 33662.730469], [221.132904, 9390.583984], [224.609268, 5889.740234], [225.279755, 6368.410645], [227.179077, 36109.953125], [229.194595, 15079.080078], [239.179443, 17194.126953], [241.195084, 20212.822266], [253.195389, 20584.503906], [255.210327, 13021.62207], [267.211914, 6871.430664], [281.225189, 10369.228516], [319.202881, 7038.289062], [323.272644, 73650.28125], [335.200623, 7557.672852], [340.299866, 24587.943359], [347.200745, 9747.27832], [358.309479, 21572.255859], [365.211182, 9647.144531], [376.319977, 13035.599609], [394.331116, 6747.036621], [425.269623, 11189.495117], [443.278534, 13318.725586], [460.3078, 9241.600586], [460.359161, 84565.492188], [461.29364, 15027.302734], [478.368011, 181209.75], [496.310364, 12339.133789], [496.378784, 227556.296875], [501.772156, 6483.374512], [514.388977, 1190472.875], [515.393311, 7486.37793]], "ms2_explained_intensity": 0.6661}, {"metadata": {"COMPOUND_NAME": "Tyramine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "514.389000", "EXACTMASS": "513.382", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C", "INCHI": "InChI=1S/C32H51NO4/c1-20(5-4-15-33-16-13-21-6-8-23(34)9-7-21)25-10-11-26-30-27(19-29(37)32(25,26)3)31(2)14-12-24(35)17-22(31)18-28(30)36/h6-9,20,22,24-30,33-37H,4-5,10-19H2,1-3H3/t20-,22+,24-,25-,26+,27+,28-,29?,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358194", "EXTRACTSCAN": "1106", "SCANS": "154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "154", "FORMULA": "C32H51NO4", "INCHIAUX": "BOWVDDFWHPBTEX-GJIZMGRMSA-N", "SELFIES": "[C][C@H1][Branch2][Ring1][C][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]", "SPLASH": "splash10-03di-1920350000-f5c21db50bd75dbefe86"}, "peaks": [[51.15044, 33345.101562], [53.149609, 22907.791016], [53.151829, 66635.375], [55.153019, 93364.703125], [57.151211, 43669.140625], [57.154209, 321610.21875], [67.055023, 74085.171875], [69.070503, 91365.554688], [71.509483, 19975.466797], [71.683029, 20993.0], [76.116623, 21955.222656], [79.054993, 60188.5], [81.070503, 196537.34375], [82.90715, 23268.199219], [83.086021, 42865.453125], [91.054733, 73142.046875], [92.551941, 150716.703125], [93.070427, 178300.4375], [95.085968, 290899.78125], [96.801773, 25802.714844], [97.101753, 24220.333984], [105.070343, 305674.875], [107.073761, 30394.226562], [107.085907, 288249.40625], [109.101608, 263451.71875], [117.070183, 77225.554688], [119.085777, 270812.71875], [121.101517, 182603.734375], [122.060219, 579198.5625], [123.067963, 266367.5], [123.116783, 89668.03125], [129.069931, 44385.394531], [131.085724, 210342.046875], [133.100937, 254751.078125], [135.116745, 170210.53125], [136.07608, 232556.1875], [137.083527, 1267826.375], [137.094131, 62705.542969], [138.091293, 533237.875], [143.085098, 183840.25], [145.101028, 444157.125], [147.116592, 220453.3125], [149.132599, 117177.757812], [150.091263, 586343.125], [150.11795, 31930.730469], [155.085419, 53966.644531], [157.101089, 251319.421875], [159.11676, 334145.5], [161.132126, 272349.9375], [163.148254, 79870.84375], [167.739716, 28695.451172], [169.101486, 40888.738281], [171.116852, 272699.1875], [173.132568, 242445.828125], [175.147614, 156421.203125], [176.107025, 422276.28125], [183.116501, 71862.546875], [185.132355, 155397.25], [187.14801, 164210.03125], [189.163803, 88792.0625], [197.132675, 50418.699219], [199.147873, 216313.921875], [199.693878, 26876.892578], [201.163559, 118433.03125], [203.178467, 46203.625], [206.153595, 167603.0], [211.148254, 75108.484375], [213.163635, 512276.96875], [215.179398, 306068.125], [225.163071, 43989.375], [227.179077, 454266.53125], [229.19516, 161961.953125], [239.180328, 74882.867188], [241.194855, 208831.421875], [253.19455, 165291.359375], [255.211288, 103393.828125], [267.211945, 76690.453125], [269.224609, 28071.386719], [281.226105, 119002.820312], [323.273315, 902966.4375], [341.284332, 116149.859375], [460.357056, 670085.125], [478.297791, 33765.1875], [478.367828, 1288966.875], [478.439178, 37291.722656], [496.378357, 1930477.75], [514.388916, 6176937.5], [515.392944, 54018.136719], [519.704834, 31657.666016]], "ms2_explained_intensity": 0.7102}, {"metadata": {"COMPOUND_NAME": "Hydrazine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "393.348000", "EXACTMASS": "392.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNN)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H44N2O2/c1-15(5-4-12-26-25)18-6-7-19-17-14-22(28)21-13-16(27)8-10-24(21,3)20(17)9-11-23(18,19)2/h15-22,26-28H,4-14,25H2,1-3H3/t15-,16-,17+,18-,19+,20+,21+,22+,23-,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-hyodeoxycholicacid_Amine_batch5_P6_C3_2.mzML:scan:1274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358195", "EXTRACTSCAN": "1107", "SCANS": "155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "155", "FORMULA": "C24H44N2O2", "INCHIAUX": "GYTWMRARKYIADR-KUEYJUPNSA-N", "SELFIES": "[C][C@H1][Branch1][=Branch1][C][C][C][N][N][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]", "SPLASH": "splash10-0a6r-2927000000-1fd63a9d49ca47ea554b"}, "peaks": [[52.041069, 2347.415527], [53.039322, 2462.9729], [55.055092, 15784.492188], [57.270432, 2478.418701], [67.054993, 36649.359375], [69.070641, 39689.71875], [71.061119, 31038.03125], [71.085747, 2587.620605], [74.234833, 2923.251465], [77.03891, 3801.109375], [79.054863, 36471.046875], [81.070503, 160044.015625], [81.074898, 5256.359863], [82.065422, 3862.785156], [83.086143, 29476.361328], [84.081383, 17447.898438], [91.05481, 42329.179688], [91.540497, 3623.05957], [92.552879, 15527.114258], [93.070374, 96940.40625], [95.04895, 3628.786377], [95.085983, 194078.453125], [95.091797, 4033.207764], [97.065308, 17232.142578], [97.101517, 16052.802734], [99.086571, 3127.35376], [99.091972, 41104.949219], [101.107719, 45797.160156], [105.070236, 121273.351562], [106.499321, 2934.108154], [107.085777, 144533.859375], [109.064613, 5624.416992], [109.101463, 95928.0], [110.096313, 5561.11377], [111.1166, 5526.503418], [112.410027, 3449.462646], [113.107231, 3248.365723], [117.07, 29195.080078], [119.085739, 90099.960938], [121.101273, 115862.453125], [122.096169, 3543.552002], [123.108871, 3409.272461], [123.116928, 48339.191406], [124.111603, 7439.504395], [127.123337, 3751.650146], [129.069397, 13030.268555], [130.077011, 5055.453125], [131.085541, 71701.09375], [133.101105, 129952.875], [134.09613, 4982.42334], [135.106186, 4396.52002], [135.11676, 156087.78125], [136.111343, 4456.92041], [137.124405, 2700.154785], [137.13237, 28982.472656], [141.138245, 4189.307617], [142.077835, 4983.853516], [143.085587, 28442.607422], [144.092789, 8802.355469], [145.089493, 4279.498535], [145.101089, 114604.773438], [147.116669, 147874.890625], [148.111343, 9380.487305], [149.132385, 140375.890625], [149.144363, 7040.986816], [150.127335, 6680.549316], [151.147552, 15995.78125], [152.142792, 4792.97998], [155.15387, 5091.626465], [157.100937, 44610.792969], [158.108505, 3538.932617], [159.11676, 159144.453125], [159.185486, 4147.835938], [160.123505, 4201.465332], [161.132248, 216420.28125], [162.127121, 13776.960938], [163.147934, 121077.59375], [164.14325, 22451.882812], [169.169281, 8663.007812], [171.116562, 35288.519531], [172.123505, 4300.246094], [173.117966, 4183.041992], [173.132202, 69765.1875], [175.14798, 119509.296875], [176.14325, 24963.978516], [177.126511, 3714.190918], [177.163452, 36339.496094], [178.15831, 11437.026367], [181.169037, 7342.625488], [183.185242, 4923.069824], [185.132248, 43480.171875], [186.139801, 4401.73584], [187.147858, 62839.257812], [188.143036, 4057.099121], [189.163605, 77177.539062], [190.158371, 10100.21582], [191.179047, 9183.241211], [193.169098, 4821.929688], [195.185852, 5963.55127], [198.139679, 3632.405762], [199.147873, 43565.648438], [200.155304, 9414.842773], [201.163467, 81434.609375], [203.179291, 53519.617188], [204.174316, 3813.371338], [212.155609, 5040.412109], [213.143997, 4725.796387], [213.163361, 59126.378906], [215.179108, 112971.4375], [216.17366, 6425.414551], [217.194672, 28785.4375], [221.201874, 3751.864502], [223.215729, 6928.482422], [227.179153, 34737.203125], [229.194702, 48631.914062], [230.188858, 7962.57373], [239.177628, 3810.093994], [241.194489, 19036.128906], [243.210602, 41630.066406], [244.206955, 5469.834961], [245.227112, 5875.300781], [253.195053, 5069.936523], [254.20105, 6775.498047], [255.210403, 27904.982422], [257.225555, 18265.302734], [258.221466, 6661.349121], [269.225677, 12119.462891], [275.24881, 6905.765137], [277.263336, 11565.878906], [283.242004, 16203.460938], [297.257935, 12517.830078], [301.25885, 3632.242676], [323.27359, 8653.824219], [325.288391, 129379.476562], [339.190826, 3508.653809], [340.299255, 231634.03125], [343.298462, 6168.579102], [357.325836, 705561.9375], [358.309601, 24625.496094], [375.336456, 984641.9375], [384.719666, 3322.714844], [393.34729, 112420.390625], [393.399628, 4689.817871], [409.154755, 4155.134766]], "ms2_explained_intensity": 0.9492}, {"metadata": {"COMPOUND_NAME": "Putrescine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.410000", "EXACTMASS": "448.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H52N2O2/c1-19(7-6-16-30-15-5-4-14-29)22-8-9-23-21-18-26(32)25-17-20(31)10-12-28(25,3)24(21)11-13-27(22,23)2/h19-26,30-32H,4-18,29H2,1-3H3/t19-,20-,21+,22-,23+,24+,25+,26+,27-,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-hyodeoxycholicacid_Amine_batch5_P6_C3_2.mzML:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358196", "EXTRACTSCAN": "1108", "SCANS": "158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "158", "FORMULA": "C28H52N2O2", "INCHIAUX": "DDQFMUYWNRIOQB-HYENIYGMSA-N", "SELFIES": "[C][C@H1][Branch1][#Branch2][C][C][C][N][C][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]", "SPLASH": "splash10-0002-3612900000-52f8991c84625d5d8375"}, "peaks": [[55.054981, 5565.226074], [67.054802, 4430.325195], [69.070557, 4823.842773], [71.061249, 3740.87915], [72.081497, 19532.244141], [74.291451, 2354.108398], [79.054771, 4781.944824], [81.070374, 18375.830078], [83.086113, 3868.706787], [84.081421, 3573.588623], [89.10778, 14686.783203], [91.05484, 4160.255371], [92.549393, 8802.701172], [93.070236, 11538.020508], [95.086029, 23344.359375], [97.065369, 4380.878906], [97.101723, 2922.907959], [99.092049, 4260.926758], [101.107597, 6625.484375], [105.070084, 18994.126953], [107.085907, 14831.907227], [109.101257, 8875.830078], [115.075691, 3716.946045], [119.085403, 14746.024414], [121.10157, 12743.19043], [123.117012, 4543.255859], [123.436417, 2685.500488], [131.085327, 9264.644531], [133.101135, 15221.541016], [135.116623, 15852.577148], [137.132111, 4354.99707], [143.085632, 4839.066406], [145.101059, 16986.439453], [147.116684, 14094.790039], [149.13237, 15014.654297], [155.08548, 5547.525391], [157.101227, 10229.806641], [159.080719, 4350.025391], [159.116592, 21508.261719], [161.132416, 21572.408203], [163.147827, 8210.030273], [169.10112, 4422.090332], [171.116272, 6314.86377], [173.132233, 9698.763672], [175.148041, 11003.333008], [177.162445, 3698.653809], [181.101181, 3050.78125], [185.132217, 8956.360352], [187.148285, 5507.874023], [189.1633, 6654.971191], [199.147873, 6990.424805], [201.163757, 11295.099609], [203.17981, 4438.803711], [209.740723, 2976.362305], [213.163467, 6109.797363], [215.179413, 7207.119629], [217.193924, 3129.104004], [225.164948, 3032.276611], [227.178574, 5682.413086], [229.194672, 3955.575928], [245.189545, 6204.194336], [255.210037, 3310.604492], [325.287689, 10702.193359], [340.29892, 20689.132812], [345.374664, 2796.643555], [357.326019, 36409.804688], [358.308685, 3763.14502], [375.336487, 47548.886719], [383.25766, 6268.600098], [393.347443, 4562.479492], [395.219635, 4933.06543], [401.266907, 15933.816406], [413.226776, 4529.248047], [413.390198, 7360.790039], [431.285889, 3221.540771], [431.398468, 51259.765625], [449.289032, 10816.181641], [449.409546, 328918.75], [449.47406, 6929.918945]], "ms2_explained_intensity": 0.5979}, {"metadata": {"COMPOUND_NAME": "Acetylhydrazine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.358000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(6-5-13-27-28-17(2)29)20-7-8-21-19-15-24(31)23-14-18(30)9-11-26(23,4)22(19)10-12-25(20,21)3/h16,18-24,27,30-31H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19+,20-,21+,22+,23+,24+,25-,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-hyodeoxycholicacid_Amine_batch4_P6_B8_2.mzML:scan:1439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358197", "EXTRACTSCAN": "1109", "SCANS": "161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "161", "FORMULA": "C26H46N2O3", "INCHIAUX": "PFCRZQOMSRYKHI-WBIJOEAJSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]", "SPLASH": "splash10-0002-2923000000-2082fe5addc6f8d1afce"}, "peaks": [[51.92226, 2322.992676], [53.674648, 2303.045654], [55.055092, 15703.164062], [56.050369, 3014.133057], [56.88567, 2412.028564], [60.045319, 2927.95874], [62.09325, 2914.02124], [66.030037, 2836.92627], [66.761703, 2194.556152], [67.055061, 32524.283203], [69.070557, 30513.990234], [71.060944, 3510.302246], [75.055931, 35961.394531], [79.054771, 29300.445312], [81.070503, 129711.40625], [82.065643, 3738.689453], [83.086067, 20960.832031], [87.05587, 42457.023438], [91.054619, 30426.099609], [92.553642, 15947.492188], [93.070351, 87457.429688], [95.049469, 7811.932617], [95.079643, 4641.312988], [95.085983, 166537.4375], [97.101669, 7419.068359], [99.044342, 5485.037598], [101.071159, 7713.289062], [105.070213, 79015.570312], [107.085838, 100936.820312], [107.091057, 2232.301758], [107.09317, 3044.782959], [109.064957, 5980.098145], [109.101448, 68025.78125], [111.08062, 3499.879883], [113.071274, 30894.445312], [115.075813, 14202.295898], [117.070038, 16737.505859], [119.08567, 79552.226562], [121.065308, 4169.671875], [121.101303, 93453.3125], [121.110123, 3117.650635], [123.080643, 6625.287109], [123.116791, 31921.197266], [127.087067, 3325.075684], [128.121521, 3444.527344], [129.069717, 6221.118164], [131.048615, 3540.218018], [131.085464, 42508.464844], [133.101044, 83832.609375], [135.08049, 7222.001465], [135.106216, 4638.70459], [135.116684, 105450.117188], [135.124435, 3314.668701], [137.132233, 17217.027344], [138.128357, 3448.273682], [141.091522, 5171.609375], [141.101944, 59775.808594], [142.077377, 4408.882812], [143.070419, 3652.408203], [143.085327, 15299.185547], [143.117844, 41932.933594], [145.090744, 2138.295654], [145.101074, 70703.953125], [146.261581, 3019.506348], [147.080002, 5511.574707], [147.107574, 2164.680664], [147.116714, 113713.984375], [147.128555, 5529.187012], [149.132401, 122759.273438], [149.144547, 4506.875488], [151.148056, 3768.313477], [154.076263, 2970.270264], [155.085388, 15139.875977], [155.117355, 3666.990479], [157.100784, 24243.703125], [159.080276, 5339.319824], [159.11673, 76647.09375], [161.095749, 6533.707031], [161.132324, 208121.640625], [163.112167, 6298.855469], [163.147797, 90486.09375], [167.084595, 3339.135742], [169.086533, 4389.233887], [169.100815, 11061.323242], [169.132935, 4459.583008], [171.080856, 4264.995605], [171.117279, 19826.552734], [172.914963, 2999.711914], [173.096222, 10185.015625], [173.132294, 35649.253906], [175.111389, 6830.216797], [175.147919, 116603.789062], [175.163223, 5479.731445], [177.163681, 31489.070312], [177.177826, 5510.40625], [179.085464, 3466.009521], [181.10054, 4323.536133], [183.115952, 14999.783203], [183.148987, 5493.138184], [185.096283, 4709.446777], [185.13208, 23481.722656], [187.111786, 6324.304688], [187.147675, 35740.835938], [189.163498, 77460.851562], [191.178329, 5103.389648], [193.100891, 3422.511963], [195.116928, 8729.496094], [197.132767, 13750.019531], [197.164825, 21140.767578], [197.180283, 3768.607666], [199.111404, 4906.178223], [199.131973, 4903.637695], [199.147614, 20841.009766], [201.163406, 69255.65625], [203.179443, 37121.9375], [205.121536, 3636.726807], [206.063171, 3151.010742], [207.11705, 5754.099609], [209.132645, 7954.77832], [211.110397, 3587.610352], [211.147507, 7800.629883], [211.180328, 8674.6875], [213.129288, 5305.433594], [213.163147, 16761.816406], [215.105469, 3116.19043], [215.145493, 4134.454102], [215.17926, 88163.09375], [215.200378, 5782.651855], [217.194534, 21436.96875], [219.116211, 3211.249756], [221.132141, 10312.692383], [223.113068, 3558.178955], [223.148727, 4429.654785], [223.179199, 4398.943848], [225.126907, 5344.815918], [225.164017, 6100.098633], [225.195419, 3727.313232], [227.142563, 9379.396484], [227.179688, 8270.651367], [229.122589, 4570.646484], [229.158951, 5819.026855], [229.194824, 44094.351562], [229.215622, 5373.834961], [231.211807, 4975.520508], [235.148239, 5772.640625], [237.127548, 5598.26416], [239.142532, 8675.977539], [239.178268, 3694.611816], [239.213577, 3148.626465], [241.194336, 4861.544922], [243.210541, 50285.28125], [245.152863, 6668.188965], [247.168854, 6664.208496], [251.179352, 6382.543457], [253.157318, 4755.568848], [255.136887, 18949.78125], [255.210129, 11292.075195], [257.153809, 6793.728516], [257.226837, 7249.13916], [261.164368, 4736.343262], [265.228149, 5417.17041], [269.190826, 3424.210449], [269.22583, 11019.124023], [273.148376, 5679.471191], [283.24234, 5771.539062], [303.210388, 11649.841797], [305.175568, 10762.25], [307.191376, 13080.951172], [319.273346, 15688.835938], [321.187042, 3616.837646], [321.222046, 15696.019531], [325.288513, 222710.515625], [331.205475, 9763.229492], [333.290283, 4820.113281], [339.231628, 10702.918945], [340.299408, 20587.013672], [349.216309, 24079.460938], [353.246918, 30253.951172], [357.241119, 4470.741211], [357.324432, 18862.339844], [363.230835, 9830.230469], [367.225769, 29140.046875], [371.257935, 46684.707031], [381.243286, 28278.40625], [385.23764, 4397.213379], [399.259247, 42103.796875], [399.336304, 389109.96875], [403.247833, 3591.484619], [417.263733, 26752.091797], [417.347504, 60914.917969], [435.272675, 4271.086914]], "ms2_explained_intensity": 0.9495}, {"metadata": {"COMPOUND_NAME": "Aminophenol_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "470.363000", "EXACTMASS": "469.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@H](CCCNc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H47NO3/c1-19(5-4-16-31-20-6-8-21(32)9-7-20)24-10-11-25-23-18-28(34)27-17-22(33)12-14-30(27,3)26(23)13-15-29(24,25)2/h6-9,19,22-28,31-34H,4-5,10-18H2,1-3H3/t19-,22-,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-hyodeoxycholicacid_Amine_batch4_P6_B8_2.mzML:scan:1544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358198", "EXTRACTSCAN": "1110", "SCANS": "162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "162", "FORMULA": "C30H47NO3", "INCHIAUX": "OWLQDFINHMSTAT-BAELNLINSA-N", "SELFIES": "[C][C@H1][Branch1][S][C][C][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]", "SPLASH": "splash10-0w4j-2921200000-171870f14355c5ddbcc9"}, "peaks": [[50.25893, 2534.031494], [50.260578, 28860.962891], [52.2617, 7471.25], [53.428589, 2932.343506], [55.054428, 13347.145508], [65.038902, 5684.142578], [67.054161, 31213.912109], [69.069763, 49885.921875], [69.073792, 4611.85498], [70.177803, 3116.881104], [71.085358, 4384.634277], [77.038742, 6006.346191], [79.053871, 37790.496094], [81.06955, 158634.46875], [83.049263, 4164.608398], [83.085121, 21312.144531], [85.101013, 3649.717041], [91.054703, 46454.8125], [92.048958, 10867.478516], [92.553543, 15954.3125], [93.070374, 100247.859375], [95.048973, 7322.506348], [95.085983, 198502.875], [95.091423, 12303.6875], [97.064133, 15708.0625], [97.100594, 16619.279297], [105.070213, 118461.695312], [107.085823, 139097.65625], [107.092461, 6488.984375], [109.051437, 7949.449707], [109.064346, 6286.206543], [109.10144, 94811.320312], [110.060333, 127147.796875], [111.043053, 4940.05127], [111.116318, 4729.927734], [115.054024, 3326.295898], [116.79171, 3455.369629], [117.070198, 25323.384766], [119.085678, 103996.6875], [121.101257, 118175.398438], [121.109283, 6465.116699], [122.060211, 61243.445312], [123.116943, 52315.09375], [129.069168, 12128.932617], [130.077103, 4082.966553], [131.085464, 70422.515625], [133.101181, 138073.671875], [135.11673, 193608.546875], [135.12616, 6015.581055], [136.382538, 3795.946289], [137.095184, 4185.981934], [137.13237, 62606.972656], [142.001495, 3296.952881], [143.085388, 28940.046875], [144.092743, 5722.609375], [145.101105, 103799.539062], [147.116638, 156193.8125], [148.065063, 4024.120605], [148.075378, 52951.285156], [149.132355, 199733.078125], [151.111511, 4173.685547], [151.146896, 16238.919922], [157.101105, 43931.90625], [159.116669, 135584.953125], [161.132309, 261453.109375], [161.144821, 5656.960449], [163.147903, 188453.03125], [171.116974, 28503.697266], [173.132446, 67612.523438], [175.147934, 163667.546875], [177.126022, 4773.927734], [177.163315, 49209.152344], [178.122482, 30059.279297], [183.11618, 6612.872559], [185.132553, 30120.046875], [187.148071, 67838.882812], [189.163635, 127632.4375], [191.178513, 14733.28125], [197.13266, 6534.127441], [199.147919, 33042.675781], [200.153595, 6412.450195], [201.163589, 85072.820312], [203.179443, 58913.5], [211.146103, 5583.287598], [213.1633, 39867.140625], [214.168365, 3910.118896], [215.179153, 159060.046875], [217.194946, 43581.867188], [227.179169, 35706.890625], [229.19455, 75095.398438], [231.209335, 8881.087891], [239.178253, 6937.987793], [241.193695, 11847.966797], [243.210403, 72284.15625], [254.20253, 10367.016602], [255.210144, 40057.410156], [257.225403, 19037.535156], [269.226288, 18113.464844], [273.221558, 4839.14502], [283.240845, 21517.023438], [312.198792, 3970.696045], [325.288544, 319614.75], [325.319336, 3494.147461], [343.298767, 23908.525391], [356.265442, 7802.185059], [358.281281, 5054.053223], [399.316315, 10332.200195], [434.3414, 200188.9375], [434.402313, 7338.582031], [452.351624, 521235.9375], [470.295868, 4417.77002], [470.362274, 167818.671875]], "ms2_explained_intensity": 0.9464}, {"metadata": {"COMPOUND_NAME": "anisidine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.378000", "EXACTMASS": "483.371", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc(NCCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1", "INCHI": "InChI=1S/C31H49NO3/c1-20(6-5-17-32-21-7-9-23(35-4)10-8-21)25-11-12-26-24-19-29(34)28-18-22(33)13-15-31(28,3)27(24)14-16-30(25,26)2/h7-10,20,22,24-29,32-34H,5-6,11-19H2,1-4H3/t20-,22-,24+,25-,26+,27+,28+,29+,30-,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "ALD_C24-hyodeoxycholicacid_Amine_batch4_P6_B8_2.mzML:scan:1503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00016358199", "EXTRACTSCAN": "1111", "SCANS": "163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "163", "FORMULA": "C31H49NO3", "INCHIAUX": "PZJZCXMWXUJGEI-OXMBQZDFSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][=C][Ring2][Ring1][P]", "SPLASH": "splash10-0089-2910500000-57fd187ddc41a061c4f5"}, "peaks": [[51.818321, 3050.110596], [53.819679, 24336.173828], [55.055031, 7490.681152], [57.070469, 2565.976562], [67.054893, 10208.28125], [69.070518, 10378.569336], [70.568558, 2184.445312], [75.453201, 2433.979736], [79.054703, 12447.75293], [79.219803, 3006.883545], [81.070511, 33289.722656], [83.086067, 8983.689453], [91.054688, 16904.919922], [91.795967, 2361.937744], [92.049698, 2963.114502], [92.553429, 15112.131836], [93.057693, 6932.227539], [93.070427, 25975.494141], [95.049568, 3587.934326], [95.085991, 44693.570312], [97.065224, 6086.852051], [97.101486, 6296.734375], [105.07019, 39493.4375], [107.086029, 31486.070312], [108.044594, 38301.726562], [108.146843, 2859.183105], [109.052429, 8392.783203], [109.065201, 4454.670898], [109.10141, 23953.886719], [110.060608, 5095.416992], [115.075859, 4318.515625], [115.734253, 2843.583984], [117.070221, 8417.709961], [119.085716, 26593.609375], [121.09304, 3737.177246], [121.101227, 29032.875], [122.060463, 2939.60791], [123.06794, 121347.484375], [123.080704, 5599.370117], [123.116989, 9952.820312], [124.068253, 3631.720215], [124.07576, 120387.351562], [125.020554, 6520.398926], [129.069931, 3365.581299], [131.085556, 29331.25], [133.101196, 35648.960938], [135.11647, 26205.111328], [136.075867, 24429.34375], [137.078827, 5204.370117], [137.132629, 5404.950684], [143.085342, 13457.642578], [145.101028, 40178.65625], [147.116714, 35391.90625], [149.096313, 3945.577637], [149.132492, 22353.802734], [151.07576, 6102.901855], [151.1483, 4065.309082], [157.101227, 20035.123047], [159.116638, 55793.570312], [161.132339, 42061.847656], [162.09169, 9874.577148], [163.147995, 22810.158203], [164.442474, 3108.876221], [169.087143, 3504.662598], [171.116638, 16915.238281], [173.13208, 24320.609375], [175.113525, 3775.053467], [175.148132, 25053.066406], [177.163544, 5530.374023], [183.116669, 4068.413574], [185.132721, 16724.214844], [187.147705, 13431.075195], [189.16391, 12736.538086], [197.133301, 6816.740234], [199.147827, 22189.244141], [200.154663, 4278.700684], [201.163803, 13903.017578], [203.179474, 7930.185059], [213.163895, 22989.658203], [215.179123, 31440.441406], [217.195282, 4772.63916], [227.179611, 16164.025391], [229.195145, 8826.412109], [239.17894, 3995.40918], [243.210876, 5284.39209], [253.194672, 3917.188232], [255.210327, 11321.867188], [283.241791, 4836.935547], [325.288208, 30699.849609], [343.298615, 3644.244873], [345.990967, 3129.144531], [385.273621, 8189.042969], [399.251648, 4439.216797], [417.266815, 3320.264893], [421.296265, 4703.945801], [431.242584, 4323.267578], [443.276642, 28577.980469], [448.298523, 4938.446777], [448.356964, 36361.640625], [466.367767, 54501.558594], [484.270844, 4439.825195], [484.294434, 3717.00708], [484.378113, 459484.0625]], "ms2_explained_intensity": 0.7179}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.341000", "EXACTMASS": "421.334", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO/c1-20(30-18-15-21-7-5-4-6-8-21)25-11-12-26-24-10-9-22-19-23(31)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,20,22,24-27,30H,9-19H2,1-3H3/t20?,22?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426498", "EXTRACTSCAN": "1112", "SCANS": "1", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1", "INCHIAUX": "SJUQVRGGBOUDJV-XKHYFSKNSA-N", "FORMULA": "C29H43NO", "SELFIES": "[C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-1920700000-7505d4b5209a37c37ebd"}, "peaks": [[59.289539, 66392.390625], [67.054787, 279961.65625], [69.07045, 67295.0], [79.054733, 189533.25], [81.070412, 2781932.0], [81.317093, 64739.613281], [83.086052, 223397.984375], [85.065323, 220423.171875], [91.054573, 190751.8125], [91.566788, 68489.945312], [92.553619, 266692.3125], [93.070396, 640958.1875], [95.085869, 1618604.5], [97.101646, 98570.15625], [105.070122, 8321477.0], [107.085648, 1078890.0], [109.101486, 969579.125], [117.070358, 94163.515625], [119.085587, 626337.1875], [121.039627, 133782.0625], [121.101334, 948707.75], [122.096443, 4839838.0], [123.116837, 453156.03125], [131.085464, 563165.5], [133.101013, 840002.1875], [135.116547, 1210946.75], [137.096161, 172254.625], [137.132278, 81941.070312], [138.065887, 221798.15625], [145.100922, 938753.125], [147.116623, 1090050.0], [149.132141, 1264104.625], [151.111679, 195718.59375], [157.100998, 110782.734375], [159.11644, 835751.0625], [161.132065, 1159802.625], [163.147781, 969738.0625], [165.127075, 82965.554688], [171.117188, 118997.28125], [173.132187, 1080720.5], [175.147629, 909863.8125], [177.127914, 83192.609375], [177.164078, 220117.34375], [179.143433, 83037.53125], [185.13266, 163076.71875], [187.147522, 1158547.5], [189.163635, 591258.75], [191.142929, 209525.921875], [199.14772, 325040.75], [201.163315, 1131496.875], [201.957977, 84550.460938], [203.178909, 126554.679688], [213.163101, 358048.65625], [215.179291, 291004.3125], [217.194534, 179435.890625], [219.174683, 96632.765625], [227.17868, 476396.21875], [241.195007, 212529.09375], [243.209061, 179699.046875], [257.226318, 247557.09375], [283.241333, 5447578.0], [283.273651, 108142.195312], [283.288635, 111430.914062], [301.25174, 790535.5], [348.621307, 87174.171875], [422.223907, 160142.265625], [422.341064, 27116808.0], [513.175598, 76090.382812]], "ms2_explained_intensity": 0.6266}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.341000", "EXACTMASS": "421.334", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO/c1-20(30-18-15-21-7-5-4-6-8-21)25-11-12-26-24-10-9-22-19-23(31)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,20,22,24-27,30H,9-19H2,1-3H3/t20?,22?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426499", "EXTRACTSCAN": "1113", "SCANS": "2", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "2", "INCHIAUX": "SJUQVRGGBOUDJV-XKHYFSKNSA-N", "FORMULA": "C29H43NO", "SELFIES": "[C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-1920300000-d892642c20f3f4641153"}, "peaks": [[50.47541, 20082.390625], [53.039551, 26008.205078], [55.055111, 75947.789062], [63.318802, 19991.056641], [67.054977, 228020.5625], [69.070503, 117401.984375], [69.678123, 23802.800781], [72.364143, 24832.957031], [77.039383, 23787.626953], [79.05484, 318807.9375], [81.070473, 923958.0], [81.074387, 23145.371094], [83.086052, 107455.4375], [91.054657, 374515.75], [92.553482, 87533.390625], [93.070297, 756759.9375], [93.07592, 52697.789062], [95.049599, 51096.8125], [95.085938, 1001010.125], [97.10157, 136608.078125], [102.048042, 21903.84375], [103.05471, 47854.230469], [105.070137, 4855109.0], [105.583443, 44894.734375], [107.085747, 1065096.5], [107.093117, 40700.964844], [109.064987, 61946.941406], [109.101379, 840384.125], [111.117172, 33293.941406], [115.054703, 31609.302734], [117.069969, 323513.71875], [119.079002, 19488.369141], [119.085587, 1048379.1875], [121.094063, 26248.523438], [121.101242, 1091428.375], [122.096443, 3123754.5], [123.080559, 46818.949219], [123.116753, 354193.25], [125.095627, 27040.105469], [128.062424, 31015.445312], [129.070068, 138677.34375], [131.085419, 851929.375], [131.850342, 26828.402344], [133.101013, 1573608.125], [135.116608, 676098.9375], [137.096054, 101956.804688], [137.132523, 111950.929688], [142.077805, 30959.554688], [143.085312, 281613.28125], [144.09346, 71474.023438], [145.101044, 987812.9375], [146.109024, 32422.021484], [147.107208, 22068.113281], [147.116577, 1828321.375], [149.096069, 156539.390625], [149.132309, 791036.375], [151.111694, 203084.375], [151.147552, 51854.785156], [157.10083, 380870.21875], [158.109238, 57593.730469], [159.105331, 33469.207031], [159.116562, 2026983.0], [161.095825, 42649.160156], [161.118637, 56582.949219], [161.132187, 1328943.125], [163.111679, 58709.53125], [163.147797, 805051.625], [163.161575, 34515.003906], [165.164352, 49230.933594], [171.116455, 270157.125], [173.132187, 1726578.625], [175.14798, 576097.6875], [175.162994, 35922.371094], [177.126862, 50139.402344], [177.163879, 208997.921875], [183.116531, 45618.46875], [185.132248, 470208.71875], [186.141083, 71068.0625], [187.147736, 1089191.625], [187.163895, 59954.121094], [189.163345, 266099.0], [191.178101, 44264.460938], [197.134644, 33282.601562], [198.140244, 34216.15625], [199.119522, 37047.078125], [199.147903, 510272.5], [200.155731, 367923.71875], [201.163345, 490237.03125], [203.142014, 28811.214844], [203.179321, 307293.03125], [213.163345, 853942.75], [214.171478, 82113.765625], [215.179169, 307754.5625], [227.178864, 764085.4375], [227.200317, 43750.5625], [228.187881, 76227.109375], [229.19487, 43974.703125], [231.17363, 33229.582031], [239.178055, 46648.019531], [241.194916, 109638.773438], [242.011032, 28167.650391], [243.211029, 34475.605469], [254.202652, 74695.742188], [255.210159, 104645.71875], [257.226257, 107222.773438], [273.257324, 29179.699219], [274.367889, 28321.505859], [283.208649, 64320.574219], [283.217743, 44145.515625], [283.241394, 3008885.0], [301.252747, 146806.078125], [315.55249, 28307.869141], [325.72171, 30366.023438], [422.224518, 91902.023438], [422.340881, 12410775.0]], "ms2_explained_intensity": 0.7524}, {"metadata": {"COMPOUND_NAME": "L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.336000", "EXACTMASS": "499.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426500", "EXTRACTSCAN": "1114", "SCANS": "3", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "3", "FORMULA": "C30H45NO5", "INCHIAUX": "MZNOXBUACQAQIL-SRBOTRGJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udj-2900020000-b874b3def6084250768e"}, "peaks": [[54.464069, 5128.866699], [55.59269, 11374.082031], [67.054863, 10244.602539], [70.902946, 6427.593262], [77.709663, 4988.651855], [79.054741, 8620.847656], [81.070412, 41200.136719], [81.979797, 4597.962891], [83.085983, 11348.598633], [92.54808, 10028.032227], [92.554298, 16984.285156], [93.070412, 29949.925781], [95.085922, 65891.117188], [97.101578, 5859.823242], [105.070343, 26632.507812], [107.085793, 29822.974609], [109.101517, 46472.296875], [111.04451, 7753.769531], [119.085381, 17367.746094], [120.794327, 5252.899902], [121.101189, 42951.417969], [123.116692, 20495.089844], [129.802856, 5343.758301], [133.100922, 23274.267578], [133.766342, 5202.697266], [135.043716, 27545.71875], [135.116684, 46353.253906], [137.132538, 9962.960938], [139.038788, 41572.707031], [144.080215, 13378.959961], [147.116531, 25254.890625], [148.368942, 5104.774902], [149.132065, 49800.402344], [152.070343, 118903.359375], [159.115875, 5539.901367], [160.07515, 8130.747559], [161.131927, 23836.615234], [163.038116, 12261.663086], [163.148087, 40404.71875], [165.138596, 11877.033203], [174.090805, 13215.024414], [175.148117, 65015.3125], [177.163727, 12399.657227], [181.049149, 99405.625], [189.163727, 40405.714844], [198.075836, 124624.914062], [201.164932, 7558.804199], [203.179306, 23966.322266], [229.194016, 10112.536133], [285.256165, 52854.984375], [381.952576, 6157.887207], [488.740936, 6190.498047], [500.222412, 8209.976562], [500.33606, 224399.46875], [500.410217, 9310.699219]], "ms2_explained_intensity": 0.7843}, {"metadata": {"COMPOUND_NAME": "L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.336000", "EXACTMASS": "499.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426501", "EXTRACTSCAN": "1115", "SCANS": "4", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "4", "FORMULA": "C30H45NO5", "INCHIAUX": "MZNOXBUACQAQIL-SRBOTRGJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udj-1910020000-f5c8d68463591e292328"}, "peaks": [[55.054951, 22206.978516], [55.58987, 21702.837891], [55.592812, 93045.140625], [55.609989, 10011.75293], [64.425056, 12118.321289], [67.054916, 61497.492188], [69.070442, 27608.990234], [69.505333, 11406.595703], [70.47316, 12255.168945], [79.054749, 67624.570312], [81.070442, 264075.375], [83.085983, 65494.753906], [88.240608, 13111.859375], [91.054451, 41783.601562], [92.553841, 58490.609375], [93.070236, 165833.296875], [94.607094, 13768.007812], [95.085876, 308714.25], [97.10141, 49916.847656], [105.070152, 84770.804688], [106.494164, 13103.436523], [107.04924, 52766.800781], [107.08567, 212291.34375], [109.101387, 202857.984375], [111.044289, 26226.736328], [119.085487, 103148.179688], [121.101151, 265115.375], [123.116867, 122146.28125], [133.100891, 113420.828125], [135.043808, 207033.9375], [135.100189, 15149.356445], [135.107391, 24876.664062], [135.116608, 304599.9375], [137.059799, 12690.632812], [137.132172, 61739.183594], [139.038681, 282918.90625], [145.101013, 15522.542969], [147.11673, 143343.796875], [149.121002, 26592.992188], [149.132324, 401370.25], [151.148117, 21480.480469], [152.06041, 10979.224609], [152.070358, 685176.9375], [159.116577, 29730.912109], [161.132141, 196634.828125], [163.038513, 79990.421875], [163.147766, 238080.4375], [175.133362, 22957.154297], [175.147949, 315610.71875], [177.163391, 126012.65625], [181.032913, 20970.474609], [181.049072, 530256.9375], [187.147552, 22222.394531], [189.163452, 279806.0625], [198.075714, 1020816.875], [198.094696, 28948.142578], [201.146347, 16041.626953], [201.163376, 39570.800781], [203.178818, 177647.25], [215.179062, 42346.648438], [217.194992, 24168.162109], [229.194778, 65122.054688], [243.209274, 23247.978516], [259.242126, 59592.417969], [285.256897, 349128.03125], [303.268158, 16578.691406], [500.335876, 1752359.125]], "ms2_explained_intensity": 0.7833}, {"metadata": {"COMPOUND_NAME": "L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.336000", "EXACTMASS": "499.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426502", "EXTRACTSCAN": "1116", "SCANS": "5", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "5", "FORMULA": "C30H45NO5", "INCHIAUX": "MZNOXBUACQAQIL-SRBOTRGJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udj-1900020000-1a10b0aeb15bb885faaa"}, "peaks": [[51.623779, 14557.267578], [55.054878, 36780.894531], [55.592758, 117863.328125], [64.989113, 16963.949219], [67.054939, 96237.609375], [72.886452, 19844.015625], [75.092812, 17649.933594], [79.054688, 54003.902344], [80.953949, 20042.060547], [81.066139, 30391.097656], [81.070457, 350925.46875], [83.08596, 95061.34375], [91.054604, 48404.566406], [91.943367, 20759.783203], [92.464081, 18831.478516], [92.549171, 74152.476562], [92.555443, 32380.630859], [93.070351, 174543.078125], [95.085983, 416184.1875], [97.101173, 45415.875], [101.982651, 18816.664062], [104.928459, 23697.322266], [105.070152, 173529.453125], [107.049202, 49456.375], [107.085777, 249410.921875], [108.048172, 21469.572266], [109.101334, 229550.703125], [111.044037, 85199.273438], [113.097488, 20245.300781], [117.071007, 18248.736328], [119.085487, 152524.4375], [121.101402, 272233.59375], [123.11692, 148568.546875], [131.085251, 31829.283203], [133.101013, 182963.484375], [135.04393, 358114.125], [135.116623, 310152.125], [137.132538, 59434.585938], [139.038651, 500886.0], [145.101135, 38938.457031], [147.116394, 225561.71875], [149.132248, 477873.0], [152.058121, 48070.152344], [152.070404, 1157177.25], [159.116379, 23515.880859], [159.39563, 22707.679688], [161.132187, 206717.703125], [163.038422, 121488.648438], [163.147568, 231753.84375], [173.131836, 39148.230469], [175.147888, 329350.75], [177.163345, 95545.898438], [181.049088, 785601.875], [189.163254, 280824.8125], [198.07579, 1286329.75], [198.09462, 44861.070312], [201.162109, 34031.636719], [203.179062, 218622.515625], [205.504639, 22722.4375], [215.180237, 53859.34375], [229.19455, 54441.410156], [243.210159, 27489.119141], [259.242035, 33505.398438], [285.256958, 285042.4375], [318.662506, 25260.310547], [420.324036, 37616.5625], [500.335663, 2266839.0]], "ms2_explained_intensity": 0.7697}, {"metadata": {"COMPOUND_NAME": "L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.336000", "EXACTMASS": "499.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426503", "EXTRACTSCAN": "1117", "SCANS": "6", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "6", "FORMULA": "C30H45NO5", "INCHIAUX": "MZNOXBUACQAQIL-SRBOTRGJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udj-1910020000-1a613cb5ab83b92d8273"}, "peaks": [[55.054771, 5978.253906], [55.592701, 26868.769531], [56.797131, 4836.897949], [60.15276, 4671.853516], [67.054947, 13829.963867], [69.07045, 6375.463379], [70.21814, 5865.755859], [79.054703, 17351.255859], [81.070473, 86053.75], [83.085907, 25185.246094], [91.054329, 13161.770508], [92.550293, 32950.210938], [93.07032, 42567.25], [95.080643, 4350.983398], [95.08593, 109137.015625], [97.10144, 9501.050781], [105.070343, 38912.9375], [107.049591, 11027.462891], [107.085739, 76563.523438], [109.101486, 75428.734375], [111.044273, 11720.734375], [117.069458, 8470.055664], [119.085564, 39043.414062], [121.039772, 26974.974609], [121.101227, 76415.96875], [122.043182, 11800.609375], [123.116669, 33989.105469], [123.520233, 5710.928711], [130.065399, 6195.15918], [133.100876, 42494.71875], [135.044083, 36015.578125], [135.116684, 84561.265625], [137.132019, 15854.506836], [138.065994, 21517.082031], [139.038712, 72631.148438], [139.06926, 11180.761719], [144.080612, 85875.734375], [145.100677, 9630.163086], [147.116379, 45622.53125], [149.132355, 131688.21875], [152.070389, 155350.46875], [161.132507, 58514.851562], [163.038818, 16979.818359], [163.147903, 76803.117188], [174.091644, 11356.696289], [175.147873, 86799.109375], [177.16333, 25598.529297], [181.049225, 129502.9375], [184.087601, 6200.424316], [184.16098, 5158.06543], [187.147949, 8934.442383], [189.163452, 85948.03125], [198.07576, 268637.84375], [201.163574, 9560.551758], [203.179382, 61624.253906], [208.097702, 6426.713379], [215.178467, 20353.146484], [223.085953, 24014.107422], [229.194458, 9817.389648], [255.092545, 5660.209961], [259.241516, 13732.506836], [261.456635, 5903.947266], [277.234131, 5794.336914], [285.257416, 99415.742188], [289.312836, 6140.04248], [327.159943, 6153.265137], [420.696777, 6112.446777], [422.101105, 5732.79248], [500.228851, 9477.558594], [500.336609, 573336.875]], "ms2_explained_intensity": 0.7532}, {"metadata": {"COMPOUND_NAME": "L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.339000", "EXACTMASS": "499.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:3224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426504", "EXTRACTSCAN": "1118", "SCANS": "7", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "7", "FORMULA": "C30H45NO5", "INCHIAUX": "MZNOXBUACQAQIL-SRBOTRGJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-0100910000-cad2a235504e39a2e903"}, "peaks": [[90.536079, 4672.685547], [92.551903, 37674.929688], [101.228729, 6140.533203], [119.049469, 5858.781738], [120.692146, 5592.105957], [120.74752, 4998.288086], [127.715363, 5846.263184], [138.065536, 8985.15918], [149.132477, 7203.893066], [151.075134, 111502.859375], [157.72641, 5833.315918], [161.081955, 5689.688965], [175.148605, 6178.166504], [184.096481, 31145.53125], [285.258575, 10204.933594], [402.802521, 5993.49707], [461.295319, 28788.441406], [462.307739, 949083.875], [480.319916, 11715.526367], [500.341034, 144082.53125], [503.33548, 11693.623047], [515.264893, 6838.253906], [687.69165, 6195.890137], [719.520081, 7843.484863], [893.300293, 8949.588867]], "ms2_explained_intensity": 0.1436}, {"metadata": {"COMPOUND_NAME": "Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "412.331000", "EXACTMASS": "411.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41N3O/c1-17(30)22-6-7-23-21-5-4-18-14-19(28-13-10-20-15-27-16-29-20)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-16,18-19,21-24,28H,4-14H2,1-3H3,(H,27,29)/t18?,19?,21-,22+,23-,24-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426505", "EXTRACTSCAN": "1119", "SCANS": "8", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "8", "INCHIAUX": "KJRVOOKLXHXIDM-VIRJUXPJSA-N", "FORMULA": "C26H41N3O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03di-5920800000-57ee251da8c8c370dd37"}, "peaks": [[55.055012, 70332.796875], [60.953579, 69373.9375], [61.849258, 73456.3125], [64.903252, 64397.265625], [66.463676, 67842.414062], [67.054909, 185069.953125], [68.050247, 80095.023438], [69.07058, 86332.414062], [73.542503, 72376.554688], [79.054779, 211680.109375], [80.05806, 75765.898438], [81.070412, 2133388.0], [82.073807, 578438.9375], [83.060944, 979253.125], [83.086143, 134224.5625], [84.064087, 148451.828125], [91.054512, 126000.28125], [92.547157, 158189.75], [92.553482, 440303.21875], [93.07032, 546780.875], [94.073433, 146620.4375], [95.06076, 4842268.0], [95.065773, 63575.507812], [95.086014, 678905.25], [96.058228, 105965.429688], [96.064056, 1006734.25], [96.08905, 203119.75], [96.823708, 67469.164062], [102.671837, 73006.359375], [103.331917, 74590.53125], [105.070297, 444771.65625], [106.073219, 274788.0625], [107.085747, 527424.9375], [108.08905, 264630.15625], [109.101242, 360542.65625], [110.104446, 197604.59375], [112.08709, 8395365.0], [113.083893, 260356.109375], [113.090477, 1886058.125], [116.561867, 80056.929688], [119.085617, 429413.40625], [120.088943, 227611.609375], [121.10112, 471227.75], [122.104561, 234721.84375], [123.116913, 90386.132812], [124.120377, 137853.609375], [131.085251, 254123.625], [132.088577, 128791.484375], [133.101151, 533691.1875], [134.104324, 318556.8125], [135.11618, 448601.03125], [136.119995, 155437.859375], [140.327972, 75355.742188], [145.100845, 337900.03125], [146.104065, 282949.09375], [147.116486, 463997.21875], [148.120117, 357743.59375], [149.132065, 292230.15625], [150.135422, 194643.09375], [157.100677, 83805.304688], [159.116058, 486116.3125], [160.119965, 314682.46875], [161.107056, 135122.328125], [161.132233, 498088.78125], [162.135605, 345087.875], [163.147827, 181905.015625], [164.151382, 195674.25], [172.057175, 74721.5625], [173.132523, 381322.09375], [174.135529, 452233.09375], [175.147949, 290251.46875], [176.151535, 148935.71875], [187.147949, 363415.71875], [188.151657, 346511.96875], [189.163544, 189825.953125], [190.166534, 252148.421875], [199.147629, 105763.515625], [200.153427, 219202.03125], [201.162781, 225246.75], [202.166534, 303751.78125], [204.181915, 112722.085938], [214.167175, 161619.875], [216.182968, 209500.65625], [218.198181, 138753.265625], [223.564819, 83332.5], [227.179596, 204877.8125], [228.182953, 343670.78125], [242.197998, 132038.3125], [249.21463, 84014.484375], [283.241821, 835843.25], [284.24469, 2895165.0], [302.254547, 250460.703125], [331.281982, 400918.34375], [395.323151, 360836.09375], [413.334534, 21756154.0]], "ms2_explained_intensity": 0.4129}, {"metadata": {"COMPOUND_NAME": "Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "412.331000", "EXACTMASS": "411.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41N3O/c1-17(30)22-6-7-23-21-5-4-18-14-19(28-13-10-20-15-27-16-29-20)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-16,18-19,21-24,28H,4-14H2,1-3H3,(H,27,29)/t18?,19?,21-,22+,23-,24-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426506", "EXTRACTSCAN": "1120", "SCANS": "9", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "9", "INCHIAUX": "KJRVOOKLXHXIDM-VIRJUXPJSA-N", "FORMULA": "C26H41N3O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03di-2510900000-50de913c459682706b29"}, "peaks": [[59.038391, 3928.343994], [59.070511, 4802.496582], [60.09444, 4552.46875], [64.103012, 4655.430664], [67.054901, 5866.04541], [72.977898, 4573.303711], [76.148216, 4569.32666], [79.054764, 9759.007812], [81.070457, 69402.804688], [83.06086, 15192.415039], [91.054604, 8356.379883], [92.549889, 28343.044922], [93.070267, 21600.675781], [95.060753, 135637.59375], [95.066757, 8577.228516], [95.08577, 23790.751953], [105.070358, 33926.042969], [107.085564, 21827.666016], [109.10128, 26823.787109], [112.087097, 344580.21875], [112.093437, 4937.774902], [119.085426, 15228.859375], [121.101173, 28615.035156], [123.116898, 6400.916992], [123.232857, 4675.820312], [131.085251, 17098.052734], [133.101028, 22174.980469], [135.116409, 13390.548828], [145.101074, 14390.967773], [147.116638, 17423.986328], [149.132095, 7844.189941], [151.075241, 9746.310547], [157.100861, 7770.830566], [159.116501, 24204.152344], [159.549774, 5490.457031], [161.132263, 19132.162109], [163.148514, 8399.443359], [171.116409, 9642.494141], [173.132706, 12899.546875], [174.090881, 12225.305664], [175.147705, 13452.133789], [185.131866, 10064.674805], [186.113342, 5864.060059], [187.148254, 24413.513672], [189.164307, 5944.934082], [199.148178, 7468.149902], [201.163971, 12563.574219], [203.178925, 15691.337891], [213.16333, 9554.925781], [215.179321, 33882.328125], [217.194229, 14984.245117], [219.022903, 5338.688477], [227.179245, 22338.382812], [266.959351, 5525.052246], [279.603394, 6613.255371], [283.242676, 31751.777344], [383.979889, 5538.133789], [386.0755, 6033.210938], [412.188049, 11149.602539], [412.331268, 1309853.875], [412.845276, 5745.929199], [439.444855, 5414.068359], [459.491241, 5765.460938], [719.113892, 5973.710938]], "ms2_explained_intensity": 0.4463}, {"metadata": {"COMPOUND_NAME": "Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "412.332000", "EXACTMASS": "411.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41N3O/c1-17(30)22-6-7-23-21-5-4-18-14-19(28-13-10-20-15-27-16-29-20)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-16,18-19,21-24,28H,4-14H2,1-3H3,(H,27,29)/t18?,19?,21-,22+,23-,24-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426507", "EXTRACTSCAN": "1121", "SCANS": "10", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "10", "INCHIAUX": "KJRVOOKLXHXIDM-VIRJUXPJSA-N", "FORMULA": "C26H41N3O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03di-1300900000-47fcbd3d29ea93222cd1"}, "peaks": [[58.112999, 109227.484375], [59.300049, 109442.3125], [67.054977, 260107.765625], [68.788254, 110470.921875], [69.070663, 169535.296875], [70.508926, 111992.007812], [71.049942, 111442.382812], [74.404671, 103745.625], [79.054626, 181270.09375], [81.070389, 1309999.0], [83.060913, 4364446.5], [83.085983, 331772.15625], [85.065193, 234091.703125], [91.054466, 227667.75], [92.550728, 727523.9375], [93.070236, 791870.625], [95.060768, 12727351.0], [95.08596, 2032147.5], [103.081261, 251110.5625], [105.070183, 523901.4375], [107.085861, 1218528.0], [109.101463, 1401777.125], [110.071739, 165439.484375], [112.08709, 20325120.0], [114.231033, 117245.484375], [119.08551, 741860.9375], [121.101112, 1382800.25], [123.117149, 315938.4375], [131.085419, 497310.75], [133.100983, 1046336.125], [135.116669, 1418686.625], [137.095718, 341304.625], [143.085449, 156490.6875], [145.101135, 868613.3125], [147.116531, 1345834.0], [149.132248, 1363941.875], [151.111435, 441709.84375], [157.10083, 150895.6875], [159.116302, 963908.0625], [161.132095, 1432146.875], [163.147537, 1135211.125], [165.128632, 149559.75], [171.11647, 334866.53125], [173.13179, 1203056.125], [175.148041, 783881.8125], [177.164261, 277066.9375], [185.133347, 151680.53125], [187.148102, 573174.9375], [189.163528, 345980.3125], [191.142822, 214933.109375], [199.147354, 274363.84375], [201.163498, 1197770.0], [213.163513, 335296.1875], [215.178558, 261303.046875], [217.194519, 161704.53125], [227.178543, 650106.8125], [231.211853, 160712.296875], [241.195328, 154322.765625], [243.21138, 139779.75], [257.225739, 253930.34375], [283.241486, 2160635.25], [301.252319, 406369.8125], [312.146667, 153132.296875], [330.277985, 1808786.375], [410.31665, 279949.9375], [412.217529, 735724.0625], [412.33136, 112035120.0], [412.419922, 453726.625], [412.446533, 711153.75]], "ms2_explained_intensity": 0.3823}, {"metadata": {"COMPOUND_NAME": "Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "412.332000", "EXACTMASS": "411.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41N3O/c1-17(30)22-6-7-23-21-5-4-18-14-19(28-13-10-20-15-27-16-29-20)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-16,18-19,21-24,28H,4-14H2,1-3H3,(H,27,29)/t18?,19?,21-,22+,23-,24-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:5288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426508", "EXTRACTSCAN": "1122", "SCANS": "11", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "11", "INCHIAUX": "KJRVOOKLXHXIDM-VIRJUXPJSA-N", "FORMULA": "C26H41N3O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03di-3510900000-b9b498cfad17ea97d812"}, "peaks": [[62.133942, 3502.565674], [64.591957, 3792.344482], [80.335793, 4437.898926], [81.070061, 9347.900391], [83.857803, 4580.490234], [92.549622, 13889.987305], [92.555511, 9333.849609], [93.161057, 5012.23291], [95.060783, 33343.699219], [95.085533, 6185.664062], [107.085564, 5727.166504], [109.101021, 5355.427246], [110.06012, 16567.675781], [112.087067, 58240.582031], [121.101311, 5869.01709], [123.110947, 4747.489746], [131.085205, 4768.007324], [133.100861, 8012.707031], [145.101257, 5919.569336], [147.116486, 5411.95752], [149.133072, 5019.005859], [161.132156, 10962.96875], [173.132248, 6540.892578], [175.14801, 4728.476074], [201.162888, 4755.6875], [215.178925, 5350.567871], [237.110229, 5668.938477], [283.241669, 17676.238281], [381.667328, 5181.693359], [412.330658, 258210.703125], [718.044006, 7511.004883]], "ms2_explained_intensity": 0.4028}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.310000", "EXACTMASS": "431.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CC(O)CC1C(=O)O", "INCHI": "InChI=1S/C26H41NO4/c1-15(27-14-18(29)13-23(27)24(30)31)20-6-7-21-19-5-4-16-12-17(28)8-10-25(16,2)22(19)9-11-26(20,21)3/h15-16,18-23,29H,4-14H2,1-3H3,(H,30,31)/t15?,16?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426509", "EXTRACTSCAN": "1123", "SCANS": "12", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "12", "INCHIAUX": "UOFYYNBJDHBGCQ-AITKWVSCSA-N", "FORMULA": "C26H41NO4", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-3910700000-edf88250452690398314"}, "peaks": [[51.825611, 4037.377441], [55.05489, 4833.272949], [60.094299, 4339.545898], [64.90377, 4528.773438], [67.054878, 8726.066406], [68.050201, 62192.355469], [79.055031, 7317.659668], [81.070427, 61266.683594], [83.08625, 15839.808594], [86.060547, 309591.09375], [87.092163, 8642.276367], [91.05468, 12681.456055], [92.552818, 32799.863281], [93.070396, 43805.632812], [95.085953, 82642.835938], [97.101578, 5430.386719], [104.600571, 5256.294434], [105.06987, 35175.597656], [107.08577, 55563.105469], [109.10154, 56072.21875], [113.096352, 6027.769043], [114.055138, 21120.003906], [119.085571, 33233.328125], [119.107269, 4815.79834], [121.101379, 52386.171875], [123.116867, 14845.348633], [128.077408, 5666.217285], [131.085342, 15820.362305], [132.065384, 848101.25], [133.100983, 44435.179688], [135.116486, 64365.425781], [137.096024, 8740.510742], [144.080597, 14121.702148], [145.100601, 37211.753906], [147.116501, 52629.007812], [149.132172, 55055.003906], [151.111969, 10504.121094], [159.116394, 44727.632812], [161.131973, 51598.355469], [163.147537, 52324.027344], [171.116638, 8344.335938], [173.132004, 73253.203125], [175.147507, 42842.945312], [177.163544, 18349.845703], [185.132019, 12538.460938], [187.147812, 34041.667969], [189.163803, 14797.145508], [199.148453, 7888.441406], [201.163651, 59441.773438], [203.178452, 13353.279297], [205.160065, 7795.67627], [213.163467, 16380.141602], [217.195038, 6466.645508], [219.173325, 6268.609375], [227.17894, 31808.757812], [241.194824, 12099.174805], [243.210846, 7918.486816], [283.241455, 155553.09375], [283.273956, 7492.541504], [295.929596, 5840.083008], [301.254517, 27429.78125], [375.300934, 6962.497559], [389.352081, 18884.552734], [391.370544, 9500.410156], [414.345459, 35155.894531], [415.330292, 28399.375], [432.188599, 9136.141602], [432.309509, 1329345.75], [432.357422, 84595.734375]], "ms2_explained_intensity": 0.6139}, {"metadata": {"COMPOUND_NAME": "GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.315000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3/c1-16(27)20-8-9-21-19-7-6-17-15-18(26-14-4-5-23(28)29)10-12-24(17,2)22(19)11-13-25(20,21)3/h17-22,26H,4-15H2,1-3H3,(H,28,29)/t17?,18?,19-,20+,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426510", "EXTRACTSCAN": "1124", "SCANS": "13", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "13", "INCHIAUX": "FKSKEDMMIABZDO-UUBPLGHESA-N", "FORMULA": "C25H41NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0ue9-2930400000-ddba7c75e391d7dfbd8f"}, "peaks": [[55.055019, 30367.011719], [63.08643, 11889.115234], [67.054893, 34877.3125], [69.034157, 14780.661133], [69.070778, 16898.841797], [79.054878, 61897.109375], [81.06562, 14699.026367], [81.070427, 622645.0625], [83.085907, 23664.689453], [86.060417, 70824.289062], [86.694649, 10544.62793], [87.044563, 111398.242188], [91.054619, 62073.933594], [92.554367, 32932.523438], [93.070343, 141695.15625], [95.085876, 188017.328125], [96.312469, 12700.207031], [96.559219, 13829.71875], [97.101547, 21431.228516], [98.737167, 13402.759766], [104.070801, 368591.75], [105.069969, 206391.4375], [107.085747, 189954.65625], [109.101334, 175273.171875], [116.099586, 11263.646484], [117.069633, 57453.714844], [117.830032, 12334.972656], [119.085663, 174004.0], [121.101196, 206222.015625], [122.80014, 12878.068359], [123.081451, 15234.37793], [123.116814, 59210.890625], [124.74736, 12970.568359], [129.070343, 21431.390625], [131.085403, 116207.835938], [133.101013, 294775.84375], [135.116684, 149373.75], [135.126541, 19165.791016], [143.085541, 42030.730469], [144.080841, 17133.546875], [145.100891, 188704.0625], [147.116592, 346169.8125], [147.128357, 18062.441406], [149.095947, 17842.496094], [149.132248, 177147.78125], [149.143173, 19563.310547], [151.111359, 24537.824219], [151.147568, 12514.954102], [152.710663, 11330.958984], [157.100861, 49046.898438], [159.116516, 325028.6875], [159.126999, 8125.953125], [161.132202, 253721.671875], [163.14801, 158930.796875], [163.212128, 12787.916016], [163.45372, 13434.748047], [165.163895, 25016.4375], [171.116852, 51817.792969], [173.132156, 293748.0], [174.091476, 17098.892578], [175.147812, 168630.15625], [177.163391, 34053.933594], [185.132141, 90231.9375], [186.14151, 15966.176758], [187.147705, 215639.390625], [189.163574, 75369.085938], [191.178619, 13715.235352], [199.147522, 97371.414062], [200.155716, 50725.292969], [201.1633, 129445.476562], [203.179001, 79283.625], [213.163162, 170608.734375], [215.177994, 59171.355469], [217.195023, 36730.417969], [227.178558, 161630.140625], [228.185349, 13771.020508], [241.19545, 31806.220703], [255.211121, 14736.900391], [257.225922, 38418.140625], [283.217987, 27647.46875], [283.241272, 1317595.0], [301.251862, 108133.53125], [387.342468, 36651.3125], [404.315216, 2274522.75], [404.367706, 148036.0]], "ms2_explained_intensity": 0.7483}, {"metadata": {"COMPOUND_NAME": "GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.315000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3/c1-16(27)20-8-9-21-19-7-6-17-15-18(26-14-4-5-23(28)29)10-12-24(17,2)22(19)11-13-25(20,21)3/h17-22,26H,4-15H2,1-3H3,(H,28,29)/t17?,18?,19-,20+,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426511", "EXTRACTSCAN": "1125", "SCANS": "14", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "14", "INCHIAUX": "FKSKEDMMIABZDO-UUBPLGHESA-N", "FORMULA": "C25H41NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0ue9-4950500000-ff29c7cedf433bbd5120"}, "peaks": [[54.507729, 12888.411133], [59.287811, 14610.859375], [62.902649, 15610.941406], [67.054832, 59005.398438], [69.033997, 29077.287109], [69.070396, 13836.078125], [79.054649, 78029.273438], [81.065567, 33138.84375], [81.07045, 1008853.75], [81.074547, 15143.289062], [81.075363, 21212.054688], [83.085999, 35222.34375], [85.064934, 17590.447266], [86.060547, 117811.992188], [87.044601, 185386.40625], [90.871193, 13684.632812], [91.054703, 47789.839844], [92.550774, 105484.734375], [93.070251, 173073.296875], [95.085953, 284613.71875], [97.101387, 32654.341797], [104.064278, 28993.164062], [104.070923, 465643.125], [105.070023, 161258.5], [107.085747, 213328.84375], [109.101387, 239521.9375], [113.976471, 15947.378906], [115.414619, 15196.0], [117.070267, 27125.388672], [118.296783, 15544.792969], [119.085716, 162570.96875], [121.101242, 212245.796875], [123.117233, 91746.875], [131.085205, 86592.976562], [133.101151, 164816.828125], [135.116516, 204097.515625], [137.095825, 30919.859375], [144.080795, 17273.382812], [145.101044, 175578.15625], [147.11673, 265982.34375], [149.132095, 212855.71875], [151.111786, 30964.585938], [157.101135, 39547.445312], [159.116714, 245681.40625], [161.132248, 214765.203125], [163.147949, 150679.5625], [165.127304, 23408.371094], [171.115952, 28496.826172], [173.132141, 240339.9375], [175.147919, 199351.3125], [177.163177, 55883.023438], [185.132126, 32926.128906], [187.147781, 265096.0], [189.163376, 180900.0], [191.14296, 22851.84375], [199.147491, 52642.109375], [201.163422, 186319.1875], [203.179108, 55467.128906], [213.163254, 77903.226562], [215.179413, 88615.070312], [217.194687, 52140.269531], [219.173355, 19946.912109], [226.552063, 17551.689453], [227.178619, 120169.960938], [231.302261, 16558.238281], [241.193054, 40965.625], [243.208801, 21145.603516], [255.208511, 21379.34375], [257.225433, 82013.5625], [283.241333, 1948701.125], [301.251801, 193094.375], [404.202301, 41401.320312], [404.314941, 2876360.5]], "ms2_explained_intensity": 0.7447}, {"metadata": {"COMPOUND_NAME": "GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.314000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3/c1-16(27)20-8-9-21-19-7-6-17-15-18(26-14-4-5-23(28)29)10-12-24(17,2)22(19)11-13-25(20,21)3/h17-22,26H,4-15H2,1-3H3,(H,28,29)/t17?,18?,19-,20+,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426512", "EXTRACTSCAN": "1126", "SCANS": "15", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "15", "INCHIAUX": "FKSKEDMMIABZDO-UUBPLGHESA-N", "FORMULA": "C25H41NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0udi-1930400000-6b277afa80c1ad8a4494"}, "peaks": [[55.054951, 10589.541016], [67.054901, 40939.496094], [69.034149, 8034.231445], [69.070381, 14669.587891], [69.835587, 5113.413086], [71.773933, 5390.030762], [79.05471, 27384.5625], [81.070396, 130827.460938], [83.086098, 11227.503906], [85.961273, 5099.696777], [86.060593, 53624.128906], [87.039597, 6525.977539], [87.044533, 89636.398438], [91.054619, 58839.179688], [92.548553, 11810.419922], [92.554466, 15793.643555], [93.07032, 105043.148438], [95.085938, 137582.390625], [95.092033, 4387.966797], [97.101334, 14812.458984], [100.886017, 5314.42041], [101.077393, 7260.531738], [104.070831, 274496.5625], [104.077873, 12310.239258], [105.063072, 8761.674805], [105.070122, 162669.0625], [107.085739, 144426.0], [107.092796, 3912.600342], [109.10125, 113215.414062], [117.070084, 44048.804688], [119.085518, 175627.28125], [121.101242, 128903.757812], [123.08065, 7146.69043], [123.116814, 40231.878906], [129.069534, 16695.951172], [130.064789, 7803.84082], [131.085342, 125467.296875], [133.100906, 240093.359375], [135.116714, 86702.054688], [137.096008, 7293.663086], [137.131927, 13682.548828], [143.074005, 10268.28125], [143.085403, 39380.277344], [144.080719, 51391.535156], [144.091553, 9758.425781], [145.100952, 131052.070312], [147.116562, 243599.78125], [147.128372, 11039.331055], [149.096039, 30005.050781], [149.132278, 109244.171875], [150.363617, 5725.817871], [151.111359, 25818.853516], [151.147629, 11276.947266], [157.101028, 60365.199219], [158.108841, 8824.980469], [159.10318, 14508.138672], [159.116531, 300052.71875], [161.095337, 10928.232422], [161.118515, 11036.500977], [161.132019, 145958.453125], [161.14502, 10138.446289], [163.14772, 100880.210938], [165.163422, 13468.445312], [171.116272, 47622.023438], [172.124283, 6641.831543], [173.132095, 247213.5625], [174.090973, 53674.605469], [175.147751, 98556.6875], [177.127609, 10894.084961], [177.163696, 23083.203125], [180.844971, 6073.626465], [185.13179, 81142.109375], [186.140076, 14174.317383], [187.083832, 7719.048828], [187.14769, 162047.96875], [189.163452, 34381.832031], [197.131546, 9345.771484], [198.139771, 6371.806641], [199.14772, 90992.632812], [200.155319, 58924.191406], [201.163315, 92191.3125], [203.179413, 34651.101562], [204.456024, 5723.236816], [213.163132, 132818.203125], [214.170975, 10187.361328], [215.178894, 76755.984375], [217.194443, 8904.641602], [227.156342, 9505.414062], [227.178925, 229640.84375], [228.187332, 7155.213379], [231.173904, 7372.134766], [241.194397, 20348.552734], [243.210831, 7693.014648], [251.983582, 6057.663086], [254.202271, 8989.849609], [255.209122, 9269.776367], [257.224731, 11810.924805], [273.257019, 5752.947266], [283.208313, 12898.451172], [283.241302, 580279.5], [301.252289, 23930.753906], [316.866974, 6705.647461], [338.020355, 5985.401367], [387.180908, 7771.789062], [404.200439, 34662.578125], [404.31488, 1803102.25]], "ms2_explained_intensity": 0.7387}, {"metadata": {"COMPOUND_NAME": "Tyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "440.351000", "EXACTMASS": "439.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H45NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,23-27,30-32H,6,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426513", "EXTRACTSCAN": "1127", "SCANS": "16", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "16", "FORMULA": "C29H45NO2", "INCHIAUX": "HAVLDDRGDDEXRV-XRHPPWGKSA-N", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-006x-2910400000-9d2166ed1cfa4309b0b6"}, "peaks": [[53.755539, 4658.602051], [53.836491, 3951.263916], [55.054951, 14670.245117], [64.523697, 4501.662598], [67.054993, 34011.871094], [69.070534, 12842.706055], [69.701271, 4300.924805], [79.054604, 36370.902344], [81.066147, 9665.226562], [81.070427, 125898.289062], [83.085953, 18453.802734], [84.684227, 5868.783691], [91.054604, 44462.148438], [92.550888, 22031.041016], [93.070251, 94123.546875], [95.085876, 182341.140625], [97.101517, 16252.873047], [103.054176, 7213.078125], [105.070137, 72766.929688], [107.085709, 135265.75], [109.094261, 9674.149414], [109.101387, 135879.015625], [111.080093, 6388.916504], [119.085548, 73683.367188], [121.064812, 492773.28125], [121.101143, 153741.3125], [121.107727, 3146.035889], [122.068687, 7581.501953], [123.116623, 54242.800781], [131.085556, 10071.78125], [133.100906, 81573.117188], [135.106033, 7566.213867], [135.116623, 233047.953125], [137.132355, 19849.259766], [138.080719, 10046.834961], [138.091095, 179327.796875], [140.037399, 32295.552734], [144.080231, 18007.359375], [145.100708, 19562.898438], [147.116516, 131321.96875], [147.128143, 7001.674316], [148.119629, 7216.687988], [149.132248, 114818.1875], [151.07489, 29616.898438], [151.147797, 16555.728516], [159.066727, 6398.527832], [159.116501, 18940.716797], [161.132141, 109943.578125], [163.147797, 83282.085938], [165.163544, 22672.554688], [173.132278, 14738.602539], [174.090515, 32012.083984], [175.147751, 100071.242188], [177.163391, 71745.960938], [185.931992, 5242.269531], [187.147659, 16892.740234], [189.163498, 117017.59375], [189.179123, 9747.743164], [191.178726, 67097.34375], [201.163284, 16773.90625], [203.179016, 64264.269531], [215.003082, 5076.899414], [215.179337, 33476.015625], [217.193222, 26858.304688], [229.194244, 28239.013672], [252.089325, 6932.304688], [267.111298, 32946.59375], [284.245972, 7726.196777], [285.256714, 160958.796875], [290.127899, 22795.728516], [303.266907, 10382.907227], [440.192719, 12444.381836], [440.222931, 10590.637695], [440.350922, 1202954.75]], "ms2_explained_intensity": 0.705}, {"metadata": {"COMPOUND_NAME": "Tyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "440.351000", "EXACTMASS": "439.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H45NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,23-27,30-32H,6,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426514", "EXTRACTSCAN": "1128", "SCANS": "17", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "17", "FORMULA": "C29H45NO2", "INCHIAUX": "HAVLDDRGDDEXRV-XRHPPWGKSA-N", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-006x-2900600000-fac70635d2f708eb5e35"}, "peaks": [[55.055012, 141333.265625], [61.58437, 48279.148438], [62.904549, 51549.175781], [62.972881, 48661.660156], [65.470299, 49884.164062], [67.054932, 355254.40625], [68.429359, 56625.742188], [69.070572, 102570.335938], [79.05468, 217750.34375], [81.066048, 108442.9375], [81.070427, 1276577.625], [83.08606, 410063.65625], [91.054718, 303222.40625], [92.548866, 198061.046875], [92.555206, 126394.023438], [93.070297, 983726.6875], [95.049263, 62232.261719], [95.079613, 73096.695312], [95.085899, 1809562.125], [97.101433, 174268.96875], [102.250343, 59956.628906], [103.054657, 128619.320312], [105.070038, 448674.40625], [107.085739, 1073164.5], [109.094337, 64996.015625], [109.101509, 1038851.625], [110.085777, 66152.335938], [119.085693, 621431.125], [121.064827, 10669930.0], [121.101143, 1235042.5], [121.1092, 100498.5], [123.116928, 695332.875], [131.085663, 109635.828125], [133.100983, 675879.25], [135.116684, 1107898.75], [137.132324, 211609.5], [138.091156, 1877793.625], [138.101791, 123191.429688], [145.101379, 92572.914062], [147.116867, 718652.6875], [149.132233, 1753223.25], [149.860153, 70236.15625], [159.116821, 148720.484375], [161.132309, 968602.25], [163.147705, 898442.125], [173.132568, 106676.78125], [175.147736, 1350794.25], [177.163483, 382324.9375], [187.148056, 66513.6875], [189.163406, 1051707.875], [201.163864, 124417.359375], [203.179184, 538548.5], [215.179581, 192332.078125], [217.195343, 126889.039062], [229.195068, 118493.335938], [243.209808, 106454.796875], [253.530258, 66311.453125], [259.239838, 121898.351562], [278.648865, 56614.980469], [278.890411, 65059.371094], [285.25705, 868658.0625], [320.293976, 77214.992188], [406.865479, 61361.441406], [440.351379, 19562722.0]], "ms2_explained_intensity": 0.6174}, {"metadata": {"COMPOUND_NAME": "Tyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "440.352000", "EXACTMASS": "439.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H45NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,23-27,30-32H,6,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:4584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426515", "EXTRACTSCAN": "1129", "SCANS": "18", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "18", "FORMULA": "C29H45NO2", "INCHIAUX": "HAVLDDRGDDEXRV-XRHPPWGKSA-N", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000f-2910300000-215722749bdbb337beb4"}, "peaks": [[65.122704, 4445.269043], [69.070618, 7557.120117], [79.054977, 6906.443359], [80.049911, 5338.813477], [81.07032, 15883.645508], [83.085732, 7396.131836], [83.600487, 4540.793457], [90.992393, 5588.433105], [91.05442, 6521.397949], [92.54969, 16088.355469], [93.07019, 12631.102539], [93.669022, 4825.897461], [95.085823, 31428.826172], [97.101517, 5274.495117], [105.069672, 9754.989258], [107.085762, 33851.5625], [109.101372, 35116.292969], [110.060226, 29052.994141], [119.085564, 9951.564453], [121.03952, 47252.148438], [121.10128, 27207.626953], [123.11673, 18914.021484], [128.241806, 5486.308105], [133.100861, 18701.755859], [135.116638, 36734.695312], [138.065887, 94240.75], [145.101013, 6345.521484], [147.116425, 27199.21875], [149.132339, 28324.105469], [161.131866, 28111.238281], [163.148041, 14317.782227], [175.14743, 18132.595703], [176.005127, 5119.620605], [177.163803, 5815.770996], [187.434494, 6107.523926], [189.162964, 16230.032227], [191.179794, 8095.710449], [201.163132, 6513.640137], [203.179871, 15639.509766], [215.178833, 7663.67334], [217.19458, 8557.330078], [229.195129, 12254.126953], [285.256409, 26024.5], [299.270691, 25735.574219], [328.657806, 5181.674316], [414.179779, 6007.104492], [422.316528, 10539.004883], [440.34317, 186874.046875]], "ms2_explained_intensity": 0.5906}, {"metadata": {"COMPOUND_NAME": "Histamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "414.342000", "EXACTMASS": "413.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,20-24,28,30H,4-14H2,1-3H3,(H,27,29)/t17?,18?,20-,21+,22-,23+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426516", "EXTRACTSCAN": "1130", "SCANS": "19", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "19", "FORMULA": "C26H43N3O", "INCHIAUX": "DBUROBPVQAPFKD-RWQAWEJISA-N", "SELFIES": "[C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-3500900000-f1ba096e3c1781efc8dd"}, "peaks": [[54.760151, 23156.140625], [67.054832, 79289.085938], [68.049797, 27773.689453], [79.054749, 73734.617188], [81.070488, 391223.96875], [82.073723, 95840.375], [83.060921, 588521.125], [83.086113, 66358.9375], [84.064232, 52228.136719], [91.054703, 33763.128906], [92.547401, 55132.328125], [92.553169, 130927.210938], [93.070259, 138195.78125], [94.073753, 28405.570312], [95.060738, 2124139.75], [95.085899, 359383.34375], [96.058182, 42944.046875], [96.06385, 262598.25], [96.089188, 49306.503906], [96.627922, 24063.447266], [103.585297, 38678.597656], [104.965874, 23752.476562], [105.070091, 99851.507812], [106.073471, 39819.3125], [107.085541, 198872.90625], [109.101227, 221322.953125], [112.087097, 2903024.75], [113.083839, 66097.914062], [113.090492, 405020.375], [114.093819, 46651.855469], [119.085701, 115362.148438], [121.101196, 259022.46875], [122.103569, 31419.074219], [123.116821, 92756.398438], [131.084702, 31686.041016], [132.089218, 42130.113281], [133.100891, 99916.976562], [135.116531, 219387.0625], [136.119705, 32587.898438], [137.132172, 40265.175781], [145.100403, 54002.078125], [147.116486, 166414.84375], [148.120163, 46705.816406], [149.132401, 247819.203125], [153.99675, 27434.847656], [159.116287, 63356.738281], [160.120636, 40412.375], [160.355408, 29468.701172], [161.132172, 160741.265625], [163.148254, 143785.546875], [163.239288, 26495.023438], [164.151596, 53762.472656], [173.13208, 61894.34375], [174.135513, 64837.28125], [175.148788, 184484.28125], [176.150864, 48033.492188], [177.164337, 46894.863281], [187.148499, 32303.412109], [188.150635, 46753.34375], [189.164627, 61408.933594], [189.999252, 27263.306641], [201.162643, 39514.378906], [202.167221, 36306.496094], [203.178802, 84520.203125], [215.178833, 36403.320312], [228.18074, 41212.714844], [245.249481, 33038.480469], [283.23996, 42179.1875], [284.244598, 205050.828125], [285.248657, 289956.90625], [331.285645, 33323.355469], [332.291748, 301872.21875], [414.343872, 11875899.0]], "ms2_explained_intensity": 0.411}, {"metadata": {"COMPOUND_NAME": "Histamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "414.347000", "EXACTMASS": "413.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,20-24,28,30H,4-14H2,1-3H3,(H,27,29)/t17?,18?,20-,21+,22-,23+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426517", "EXTRACTSCAN": "1131", "SCANS": "20", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "20", "FORMULA": "C26H43N3O", "INCHIAUX": "DBUROBPVQAPFKD-RWQAWEJISA-N", "SELFIES": "[C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-2300900000-2beba3e5679f6fbb73ba"}, "peaks": [[52.132339, 309623.75], [55.05497, 471434.1875], [56.689949, 404023.34375], [67.054817, 895576.125], [79.054764, 771484.5625], [81.070343, 4673948.0], [83.060867, 6508719.5], [83.085892, 1405704.0], [92.548111, 1160225.375], [92.554626, 1460494.375], [93.070381, 2334096.0], [95.060738, 22658026.0], [95.066887, 973132.1875], [95.085907, 5484247.5], [97.101387, 481972.15625], [103.585152, 770000.875], [105.070007, 1203550.375], [107.085678, 3131441.25], [109.101433, 3689421.75], [112.087067, 31017884.0], [119.085457, 1694775.125], [121.101143, 3405867.25], [123.116867, 1758507.5], [129.008331, 391996.53125], [133.100571, 2053237.625], [135.116806, 3156400.5], [140.89711, 389137.1875], [147.116318, 2180766.75], [149.132309, 4855942.5], [161.132248, 2352550.25], [163.147797, 1921476.375], [175.147736, 3410118.75], [177.163681, 805225.4375], [189.163696, 2657370.0], [203.178589, 1318517.25], [225.23317, 433374.875], [259.241821, 545809.1875], [285.257202, 1259853.375], [332.294128, 2674158.25], [396.335327, 585356.6875], [414.346802, 163720528.0], [419.381805, 472526.625]], "ms2_explained_intensity": 0.4171}, {"metadata": {"COMPOUND_NAME": "Histamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "414.347000", "EXACTMASS": "413.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,20-24,28,30H,4-14H2,1-3H3,(H,27,29)/t17?,18?,20-,21+,22-,23+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426518", "EXTRACTSCAN": "1132", "SCANS": "21", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "21", "FORMULA": "C26H43N3O", "INCHIAUX": "DBUROBPVQAPFKD-RWQAWEJISA-N", "SELFIES": "[C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-2300900000-c7021ce6363cec3a0a90"}, "peaks": [[51.20533, 207664.234375], [51.300892, 216454.4375], [55.055, 484663.34375], [67.05481, 1175260.375], [68.050034, 636431.875], [69.070473, 405638.84375], [71.369789, 238292.3125], [79.054703, 757568.375], [79.852966, 295666.1875], [81.070389, 3583077.0], [83.056198, 453071.15625], [83.060837, 6747157.5], [83.086014, 902856.0], [91.054443, 323184.8125], [92.547493, 504390.78125], [92.55378, 1830292.625], [93.070297, 1984572.75], [95.06073, 24060050.0], [95.06575, 358520.03125], [95.085968, 5080392.5], [103.584953, 768522.25], [105.069901, 1127803.75], [107.085693, 2976247.5], [109.101357, 3261269.25], [110.071358, 364085.84375], [112.087051, 28353192.0], [119.085403, 1451928.875], [121.101212, 3420384.75], [123.116829, 1923267.625], [133.101227, 2047516.5], [135.116653, 3307260.25], [147.116318, 1646743.875], [149.132294, 4368141.5], [159.116409, 316343.1875], [161.132462, 2041896.375], [163.147614, 2549700.75], [175.147827, 4026794.75], [177.162918, 988661.125], [189.163391, 844328.5], [201.163605, 468044.125], [203.17865, 892738.0625], [215.179153, 561273.125], [217.194748, 428350.25], [264.977966, 297917.25], [285.257019, 1260527.375], [302.705353, 293399.8125], [306.573425, 267872.46875], [332.294067, 3693307.75], [414.346771, 174247008.0]], "ms2_explained_intensity": 0.3953}, {"metadata": {"COMPOUND_NAME": "Histamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "414.348000", "EXACTMASS": "413.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,20-24,28,30H,4-14H2,1-3H3,(H,27,29)/t17?,18?,20-,21+,22-,23+,24+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:5279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426519", "EXTRACTSCAN": "1133", "SCANS": "22", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "22", "FORMULA": "C26H43N3O", "INCHIAUX": "DBUROBPVQAPFKD-RWQAWEJISA-N", "SELFIES": "[C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-3400900000-8b48dc82dda9adf88ada"}, "peaks": [[53.744671, 4454.26416], [55.921558, 3889.221436], [60.195801, 4598.760742], [67.054802, 7793.580078], [81.070541, 23322.039062], [83.061043, 27046.302734], [83.086021, 9187.862305], [83.440071, 4284.887207], [90.977051, 17473.248047], [92.549767, 22781.138672], [93.070023, 17884.328125], [95.054878, 8593.068359], [95.060753, 130968.992188], [95.085823, 28241.275391], [105.070297, 11175.873047], [107.085579, 15602.475586], [109.10125, 15860.479492], [110.070923, 5333.375488], [112.079582, 10773.179688], [112.087097, 192459.578125], [119.085869, 7968.109863], [121.101013, 19880.539062], [121.195236, 4524.504883], [123.116859, 11043.518555], [125.673897, 4401.366211], [133.100525, 8412.928711], [135.116348, 14715.469727], [147.116486, 10394.524414], [149.132401, 19542.695312], [158.963959, 6272.991699], [161.13205, 10958.761719], [163.148087, 14518.65332], [170.980637, 5615.316895], [175.147751, 23780.576172], [189.162613, 6729.424316], [203.180298, 5784.27832], [250.432236, 4867.714355], [254.449738, 5749.631836], [263.231354, 5784.38623], [293.138306, 5194.933594], [322.837585, 4903.196289], [414.346832, 818354.625]], "ms2_explained_intensity": 0.4039}, {"metadata": {"COMPOUND_NAME": "Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.352000", "EXACTMASS": "460.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H44N2O/c1-20(34)26-10-11-27-25-9-8-22-18-23(12-15-30(22,2)28(25)13-16-31(26,27)3)32-17-14-21-19-33-29-7-5-4-6-24(21)29/h4-7,19,22-23,25-28,32-33H,8-18H2,1-3H3/t22?,23?,25-,26+,27-,28-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426520", "EXTRACTSCAN": "1134", "SCANS": "23", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "23", "INCHIAUX": "HCTXKGDLOANVMH-XKAJQWDBSA-N", "FORMULA": "C31H44N2O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01qc-1932300000-2663c9fd1e443c14b0a8"}, "peaks": [[67.054733, 13357.942383], [70.065788, 28095.462891], [72.589348, 9649.791016], [79.05471, 44151.148438], [81.070442, 458049.40625], [83.085808, 21511.083984], [91.054527, 27476.607422], [92.550713, 86396.4375], [93.070038, 66982.648438], [95.085991, 120706.726562], [97.101387, 19071.212891], [99.362648, 11390.87793], [103.05452, 31421.617188], [105.070053, 85227.609375], [107.085899, 92879.101562], [109.101471, 88007.304688], [115.054428, 19034.277344], [117.070084, 55470.109375], [118.065308, 17997.890625], [119.085648, 72867.703125], [121.100967, 78316.007812], [123.116867, 26051.712891], [131.085495, 52474.789062], [132.081055, 24621.021484], [133.100983, 81806.554688], [135.11676, 109366.296875], [143.072525, 32885.554688], [144.080551, 2856498.75], [145.064743, 16780.566406], [145.101059, 98842.890625], [147.116425, 122393.039062], [149.132202, 123464.359375], [151.110855, 13314.014648], [159.116531, 108924.882812], [160.797028, 11700.918945], [161.107025, 240199.390625], [161.132309, 144282.140625], [163.110901, 11230.911133], [163.147812, 50705.800781], [165.127197, 14560.915039], [171.116745, 30161.121094], [173.132004, 120313.476562], [175.147552, 100773.820312], [177.162643, 14577.55957], [185.13205, 30291.201172], [187.147842, 158051.1875], [189.126419, 15014.848633], [189.16391, 90368.421875], [191.143341, 20271.740234], [199.148041, 42735.609375], [201.163727, 103905.9375], [203.179352, 35810.546875], [211.147263, 11688.333008], [213.163162, 58599.984375], [215.179123, 66247.101562], [217.194305, 41151.078125], [219.174545, 17605.378906], [227.179672, 61108.722656], [241.194794, 34762.972656], [248.103455, 11299.31543], [255.209991, 14813.597656], [257.2258, 51527.117188], [281.225616, 52507.007812], [283.241364, 1309911.0], [299.235809, 40845.195312], [301.251892, 116046.054688], [330.278259, 1248365.125], [340.165924, 16641.222656], [411.410461, 13244.130859], [420.298431, 12111.841797], [431.575775, 11750.742188], [444.325531, 56300.386719], [461.35144, 2117806.25], [556.451599, 14402.055664], [719.424744, 14464.370117]], "ms2_explained_intensity": 0.8015}, {"metadata": {"COMPOUND_NAME": "Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.352000", "EXACTMASS": "460.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H44N2O/c1-20(34)26-10-11-27-25-9-8-22-18-23(12-15-30(22,2)28(25)13-16-31(26,27)3)32-17-14-21-19-33-29-7-5-4-6-24(21)29/h4-7,19,22-23,25-28,32-33H,8-18H2,1-3H3/t22?,23?,25-,26+,27-,28-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426521", "EXTRACTSCAN": "1135", "SCANS": "24", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "24", "INCHIAUX": "HCTXKGDLOANVMH-XKAJQWDBSA-N", "FORMULA": "C31H44N2O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01ox-1910200000-53633cb077fea0c63161"}, "peaks": [[50.336609, 7381.054199], [51.25856, 19713.472656], [51.261189, 170128.125], [54.15554, 8067.888184], [55.054989, 22746.708984], [58.065781, 11639.651367], [67.055031, 58154.265625], [69.070473, 25325.076172], [69.371513, 11410.774414], [73.126617, 7345.373047], [78.067467, 15275.150391], [79.050743, 9615.149414], [79.05471, 62449.574219], [81.070473, 244731.109375], [83.085983, 22798.984375], [83.534073, 7625.78125], [85.190247, 7609.98877], [89.9701, 9422.249023], [91.054703, 77540.539062], [92.549767, 31964.191406], [93.070351, 199012.0625], [95.080383, 19671.412109], [95.08593, 237869.578125], [96.077751, 34323.796875], [97.07412, 16203.380859], [97.101486, 32463.621094], [98.060181, 14365.646484], [105.070099, 242721.703125], [107.079033, 18499.541016], [107.0858, 227107.890625], [109.065102, 11712.323242], [109.101418, 182052.6875], [115.054398, 22364.673828], [117.07, 137894.46875], [118.065491, 52409.078125], [119.077637, 17937.667969], [119.085587, 226351.09375], [121.101257, 264220.75], [123.116814, 79122.289062], [126.091423, 62148.519531], [126.834534, 11234.411133], [129.069748, 35124.195312], [130.065369, 17542.052734], [131.085388, 191030.703125], [132.080643, 44713.171875], [133.092957, 8870.123047], [133.100998, 409087.1875], [134.215454, 10140.038086], [135.116684, 151188.71875], [137.095856, 28357.904297], [137.132233, 36723.25], [141.659012, 9144.375], [142.078217, 12684.749023], [143.072723, 55387.546875], [143.08551, 63016.914062], [144.057007, 40911.359375], [144.061859, 32127.267578], [144.080582, 5569108.0], [144.104126, 43833.640625], [145.083847, 20268.3125], [145.101028, 235206.109375], [147.116623, 435661.71875], [147.128296, 23218.431641], [149.095718, 37106.761719], [149.132202, 235499.125], [151.111633, 65590.953125], [151.147888, 18259.119141], [155.060059, 25543.412109], [157.100723, 98130.929688], [158.108353, 11265.318359], [159.091675, 16560.068359], [159.116531, 441585.21875], [161.107117, 276938.53125], [161.132233, 313356.21875], [161.142456, 5773.773438], [163.112274, 16850.212891], [163.147751, 209865.03125], [165.163284, 11312.824219], [171.116333, 65217.105469], [172.124542, 12809.533203], [173.132172, 389194.4375], [175.147888, 160117.390625], [177.127197, 23821.701172], [177.163498, 34893.015625], [183.115097, 11924.267578], [185.132477, 111481.640625], [186.139389, 9874.005859], [187.147903, 256000.15625], [189.163879, 81387.34375], [199.14772, 122480.328125], [200.156097, 74071.0625], [201.163422, 129953.835938], [203.179352, 86645.453125], [212.155182, 11840.524414], [213.163528, 197022.28125], [214.171387, 15843.467773], [215.178802, 65276.152344], [217.195312, 11138.819336], [227.178741, 179766.28125], [228.186081, 11436.763672], [229.196671, 11509.976562], [241.194839, 29531.865234], [255.209579, 16961.496094], [257.22644, 24946.300781], [283.218597, 20768.140625], [283.241333, 955335.0], [283.273346, 23963.779297], [285.256195, 11394.984375], [288.145569, 15661.739258], [301.251129, 54435.3125], [318.277863, 20176.113281], [330.27829, 880855.375], [340.699097, 10935.154297], [444.324432, 18485.449219], [461.351501, 3267815.25], [474.88266, 11793.234375]], "ms2_explained_intensity": 0.7975}, {"metadata": {"COMPOUND_NAME": "Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.352000", "EXACTMASS": "460.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H44N2O/c1-20(34)26-10-11-27-25-9-8-22-18-23(12-15-30(22,2)28(25)13-16-31(26,27)3)32-17-14-21-19-33-29-7-5-4-6-24(21)29/h4-7,19,22-23,25-28,32-33H,8-18H2,1-3H3/t22?,23?,25-,26+,27-,28-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426522", "EXTRACTSCAN": "1136", "SCANS": "25", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "25", "INCHIAUX": "HCTXKGDLOANVMH-XKAJQWDBSA-N", "FORMULA": "C31H44N2O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01po-1921300000-5dd47544a31e801aa752"}, "peaks": [[67.054993, 4991.413086], [79.054703, 10958.05957], [81.070419, 98075.085938], [81.202377, 5921.967773], [91.054489, 15416.72168], [92.551033, 30988.113281], [93.070267, 13524.980469], [95.085876, 29523.404297], [105.070099, 61835.363281], [107.085518, 23557.988281], [109.10141, 30779.625], [115.054283, 5619.050781], [117.070267, 11843.833984], [119.085548, 30063.847656], [121.100983, 34269.449219], [123.11673, 7446.512695], [131.085205, 15544.84668], [132.080307, 7124.206055], [132.942749, 5615.428711], [133.101273, 36550.554688], [135.116623, 15717.74707], [144.080551, 638067.6875], [145.100998, 31774.990234], [147.116699, 41832.511719], [149.13237, 29978.179688], [157.101044, 7252.455078], [159.116577, 52624.917969], [161.106995, 98066.820312], [161.131958, 42551.332031], [163.147522, 20522.724609], [164.08194, 10568.130859], [173.132095, 51830.03125], [174.091522, 7727.013184], [175.147522, 40384.074219], [185.132645, 16476.199219], [187.147797, 36695.632812], [189.163651, 15764.745117], [191.085068, 27270.113281], [193.100998, 16891.248047], [199.147797, 14396.438477], [201.163651, 25587.15625], [203.179062, 10140.80957], [213.163666, 20776.222656], [214.200867, 5376.597656], [215.17923, 24317.482422], [217.195496, 11571.456055], [219.080322, 8341.214844], [221.304764, 6464.037109], [227.17981, 25417.029297], [252.066849, 5580.827148], [254.312927, 5690.351562], [257.225647, 10596.689453], [283.241394, 272580.09375], [301.251862, 34434.214844], [330.278198, 76282.5625], [340.168488, 92285.953125], [352.189148, 5835.03418], [443.332642, 7707.569336], [444.322815, 6888.503418], [461.248077, 22028.568359], [461.351288, 512420.8125], [461.420807, 8162.274414], [490.074615, 6453.210938], [611.90686, 6282.660156], [719.294617, 6699.661621]], "ms2_explained_intensity": 0.7765}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32(26(30)31)15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426523", "EXTRACTSCAN": "1137", "SCANS": "26", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "26", "INCHIAUX": "KSYCVTKSNFJOMT-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000i-2910600000-e1c622728960135368b5"}, "peaks": [[54.37534, 78167.421875], [56.993328, 4670.352539], [60.05629, 12986.229492], [62.616169, 4774.921875], [67.50457, 5421.805664], [76.961151, 4624.212891], [77.12619, 4846.92627], [78.313667, 5010.536133], [79.054749, 8600.120117], [80.293556, 4518.958984], [81.070473, 32188.673828], [84.081299, 130019.445312], [85.065269, 24873.773438], [86.09697, 35444.082031], [90.491333, 5846.446289], [91.054672, 16942.539062], [92.549347, 34594.6875], [92.555611, 11615.797852], [93.070396, 20439.150391], [95.085831, 35858.601562], [105.070297, 39263.8125], [107.085922, 38457.714844], [109.075737, 6762.507812], [109.101479, 19688.496094], [111.091888, 9107.307617], [112.075768, 16667.162109], [117.069687, 13289.068359], [119.085587, 45451.792969], [121.10096, 42767.128906], [123.11692, 7656.969727], [126.102493, 51828.007812], [128.117996, 68315.0625], [129.102112, 12811.730469], [130.085876, 49679.710938], [131.085709, 34984.929688], [133.10083, 59655.601562], [135.116745, 23272.9375], [136.086899, 5962.376465], [143.085175, 10033.055664], [144.112961, 562258.6875], [145.100845, 37410.164062], [145.11084, 7021.637207], [145.144882, 24425.664062], [147.116501, 52493.734375], [149.095627, 7611.351074], [149.13237, 17850.832031], [151.111038, 6075.292969], [154.097366, 21917.707031], [154.609695, 5923.503906], [155.08107, 9793.665039], [157.100937, 17164.140625], [159.116592, 72540.703125], [159.874878, 5800.885254], [161.132187, 30090.617188], [163.148376, 13927.769531], [171.117432, 11383.610352], [172.107559, 99799.804688], [173.132156, 58447.082031], [174.091553, 12111.253906], [175.147903, 18942.619141], [177.164001, 6964.911133], [185.132492, 22006.925781], [186.140121, 7214.306152], [187.148026, 36949.902344], [188.12645, 16591.353516], [189.13446, 235335.0], [189.161819, 11281.829102], [199.148041, 18038.492188], [200.156036, 15529.083008], [201.163605, 14189.94043], [203.179535, 7750.269043], [213.162888, 38197.210938], [215.178146, 14269.114258], [217.10881, 6182.128906], [227.179108, 47294.25], [283.241821, 79574.421875], [343.97287, 5864.663574], [386.337708, 7208.265137], [387.165619, 6179.652344], [445.390228, 28864.357422], [472.353516, 12167.147461], [489.378876, 1459305.25]], "ms2_explained_intensity": 0.606}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32(26(30)31)15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426524", "EXTRACTSCAN": "1138", "SCANS": "27", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "27", "INCHIAUX": "KSYCVTKSNFJOMT-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000i-0400900000-6cc2c9498aa333c2997e"}, "peaks": [[81.070259, 21550.894531], [84.081299, 198448.375], [85.065132, 15093.147461], [86.096962, 63774.726562], [91.05468, 6924.381836], [92.548553, 10861.47168], [92.554428, 15161.358398], [93.070061, 11035.755859], [95.085831, 28173.234375], [102.091743, 9207.139648], [105.069969, 18214.378906], [106.065117, 27167.097656], [107.085716, 18110.710938], [109.101433, 24248.158203], [111.091766, 18809.316406], [112.07592, 28070.90625], [113.019241, 5710.83252], [114.037521, 13065.444336], [116.052872, 16806.992188], [119.085571, 9615.723633], [121.101219, 22553.353516], [122.341873, 6923.958984], [123.116814, 12620.37793], [126.102448, 62121.621094], [127.086662, 8478.816406], [128.118011, 109661.335938], [129.101898, 24254.240234], [130.08609, 72256.40625], [131.084671, 7914.050293], [133.101349, 16671.761719], [135.116699, 34518.242188], [136.086197, 10243.782227], [144.08078, 16823.693359], [144.1129, 662664.75], [145.100967, 13841.771484], [145.144348, 15002.84668], [147.116577, 32588.072266], [149.132263, 23428.111328], [151.111374, 8509.271484], [154.097321, 21104.185547], [155.080719, 9317.736328], [159.116745, 23384.958984], [160.042374, 30130.210938], [161.132126, 27982.759766], [163.147858, 21481.089844], [172.095566, 11396.421875], [172.107971, 111710.578125], [173.07103, 11792.219727], [173.132431, 26517.378906], [174.057968, 9780.936523], [174.090652, 36379.464844], [175.085602, 31674.253906], [175.14798, 19043.310547], [186.090561, 12092.818359], [187.14801, 23298.861328], [189.134216, 134116.953125], [189.162247, 13243.639648], [191.082794, 9947.754883], [201.064911, 12061.857422], [201.1633, 34381.566406], [203.117416, 54795.242188], [213.164383, 7398.92627], [215.117447, 27101.800781], [220.201767, 7421.856445], [227.178864, 14359.643555], [249.645004, 5709.087402], [253.103653, 6124.524902], [283.241791, 54738.121094], [289.100372, 20933.947266], [301.251373, 11554.314453], [324.135468, 10635.897461], [336.208008, 12500.260742], [378.198059, 7872.858398], [386.34201, 41922.8125], [428.362915, 13601.751953], [429.346558, 32498.931641], [430.331726, 28153.490234], [445.389435, 64118.960938], [471.367065, 12126.072266], [472.351074, 33799.523438], [489.233276, 24218.945312], [489.378632, 3430084.75], [489.49176, 14676.682617], [489.527039, 24103.853516], [949.713562, 7375.782227]], "ms2_explained_intensity": 0.4269}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.381000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32(26(30)31)15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426525", "EXTRACTSCAN": "1139", "SCANS": "28", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "28", "INCHIAUX": "KSYCVTKSNFJOMT-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00dr-2900800000-6357996fd90e9f7b2a3b"}, "peaks": [[52.3741, 15384.942383], [54.372749, 4594.759766], [54.37516, 11453.588867], [55.81356, 4622.105957], [57.725349, 4452.519043], [68.024628, 4258.243652], [72.41848, 4700.939453], [75.663727, 4839.635742], [79.054512, 9027.154297], [79.731934, 4875.730957], [81.070168, 7141.166992], [84.081322, 48110.757812], [86.096992, 9024.197266], [92.54995, 25827.705078], [92.556129, 9754.882812], [93.070267, 11038.976562], [105.070183, 29164.492188], [106.065399, 6043.091797], [107.085701, 7372.003418], [109.101837, 11624.535156], [112.112228, 7995.155762], [119.085457, 9448.172852], [126.102531, 16966.019531], [128.118011, 20582.121094], [130.086121, 16481.900391], [131.085312, 13280.30957], [131.432358, 4888.253906], [133.100861, 16218.880859], [135.116272, 11116.212891], [143.084656, 5872.775879], [144.080872, 6674.957031], [144.112976, 161707.609375], [145.100723, 12326.472656], [145.144806, 6619.450195], [147.11647, 13186.277344], [151.112732, 6036.684082], [154.098145, 7719.155273], [159.116394, 16255.688477], [161.132538, 9054.944336], [172.107559, 32636.628906], [173.132294, 13470.09082], [174.090546, 11138.356445], [175.148056, 7121.80127], [187.148254, 9308.470703], [189.13446, 62866.632812], [201.163254, 5340.094727], [213.164429, 7046.838867], [227.178253, 8738.251953], [283.241791, 11384.132812], [427.379272, 11293.254883], [471.368347, 297073.28125], [489.258453, 10778.708984], [489.378845, 232356.59375]], "ms2_explained_intensity": 0.7428}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.380000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32(26(30)31)15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426526", "EXTRACTSCAN": "1140", "SCANS": "29", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "29", "INCHIAUX": "KSYCVTKSNFJOMT-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000i-1500900000-96d47d53e42966aab7d9"}, "peaks": [[68.564133, 4601.635742], [71.72934, 5586.42627], [81.216362, 4927.672852], [84.081299, 23286.447266], [85.065437, 6646.296387], [92.550461, 35845.691406], [105.070023, 12155.169922], [107.08577, 7543.768555], [112.075256, 5808.220703], [113.675919, 5575.291992], [119.085342, 6095.217773], [126.102661, 11337.492188], [128.118164, 11704.413086], [130.086273, 12386.78418], [131.085541, 6130.431641], [133.101135, 9348.513672], [137.468597, 6179.963867], [144.112961, 94801.03125], [145.100677, 8408.728516], [147.117294, 9865.512695], [149.131821, 7623.595703], [172.107712, 17688.371094], [173.132263, 7818.799316], [189.134293, 67228.304688], [227.178253, 9669.803711], [254.202087, 6146.272949], [283.241943, 14274.012695], [291.357147, 5965.270996], [311.372986, 5931.64502], [430.476898, 6380.75], [445.388214, 9782.969727], [489.304901, 12230.383789], [489.378845, 471676.1875], [493.590393, 6138.148438], [516.578064, 5693.658691], [719.059509, 7744.411133], [744.986755, 6211.67627], [894.349548, 5953.621582]], "ms2_explained_intensity": 0.38}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "493.379000", "EXACTMASS": "492.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC(C)[C@H]3CC[C@H]4[C@@H]5CCC6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1", "INCHI": "InChI=1S/C32H48N2O2/c1-20(33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30)27-8-9-28-25-7-5-22-17-23(35)11-14-31(22,2)29(25)12-15-32(27,28)3/h6,10,18-20,22-23,25,27-29,33-35H,5,7-9,11-17H2,1-4H3/t20?,22?,23-,25+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426527", "EXTRACTSCAN": "1141", "SCANS": "30", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "30", "FORMULA": "C32H48N2O2", "INCHIAUX": "HXYMAIIDHPOPCT-VCHFJYOJSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-00di-1901300000-dea49ea9dda02454e364"}, "peaks": [[52.77784, 4919.588867], [53.418251, 4554.607422], [54.817299, 6665.525879], [54.819698, 18529.560547], [67.252632, 5265.238281], [80.818817, 4465.42041], [81.07045, 22542.392578], [83.086258, 7164.755371], [90.918907, 4842.370117], [92.552193, 30121.007812], [93.070213, 12763.96875], [95.085823, 28089.859375], [105.070229, 11910.649414], [107.085762, 21283.371094], [109.10154, 18424.197266], [110.060257, 14258.025391], [111.805191, 6218.769531], [112.301193, 5942.591309], [119.042511, 6066.750977], [119.085571, 6766.218262], [121.039627, 22522.039062], [121.101273, 21999.898438], [123.116943, 8557.015625], [129.848892, 5124.831543], [131.072891, 12691.729492], [133.101288, 13487.566406], [135.116623, 28523.373047], [138.065964, 8661.814453], [143.072998, 16958.871094], [144.079758, 9219.101562], [147.080215, 7760.260254], [147.116821, 18916.353516], [148.075531, 17517.640625], [149.132324, 51542.988281], [152.081802, 17339.958984], [159.067871, 82687.09375], [161.132324, 25792.359375], [162.091049, 29355.292969], [163.148026, 21735.882812], [173.131622, 6933.692871], [174.078964, 7042.314453], [174.091125, 715383.375], [175.147659, 35273.222656], [189.163666, 30629.060547], [197.438629, 6048.886719], [203.179413, 17627.050781], [241.685608, 6217.042969], [284.437317, 6116.402344], [285.256897, 59637.3125], [332.294128, 248899.0], [393.059448, 6415.87793], [413.322418, 28385.441406], [452.326263, 12282.634766], [454.346069, 85796.664062], [455.349243, 7509.168457], [476.342712, 7309.705078], [493.378265, 340718.71875], [493.4534, 8344.703125]], "ms2_explained_intensity": 0.7457}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "493.379000", "EXACTMASS": "492.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC(C)[C@H]3CC[C@H]4[C@@H]5CCC6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1", "INCHI": "InChI=1S/C32H48N2O2/c1-20(33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30)27-8-9-28-25-7-5-22-17-23(35)11-14-31(22,2)29(25)12-15-32(27,28)3/h6,10,18-20,22-23,25,27-29,33-35H,5,7-9,11-17H2,1-4H3/t20?,22?,23-,25+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426528", "EXTRACTSCAN": "1142", "SCANS": "31", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "31", "FORMULA": "C32H48N2O2", "INCHIAUX": "HXYMAIIDHPOPCT-VCHFJYOJSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-00dl-1901400000-ba137c95e01f83f8fe56"}, "peaks": [[54.819519, 11067.266602], [59.061329, 4894.725098], [61.287441, 4552.516602], [63.79192, 6393.550293], [70.065353, 8053.226074], [71.242577, 5525.222168], [81.070282, 22569.345703], [83.944489, 5371.479004], [92.548203, 21447.648438], [92.554878, 23422.138672], [93.070297, 7473.175293], [95.085808, 12950.71582], [102.62915, 6093.145996], [105.033539, 12968.871094], [105.07003, 13810.057617], [107.08596, 10928.637695], [109.101677, 13174.046875], [110.059959, 7198.5], [121.039108, 11913.623047], [121.100838, 13255.720703], [123.117119, 6454.245605], [126.26812, 5296.713867], [131.071487, 5260.532715], [135.116776, 12294.508789], [138.065659, 11158.595703], [143.07225, 8287.09668], [144.080414, 11379.883789], [148.074692, 5546.381836], [149.132767, 27182.617188], [159.066284, 35018.441406], [161.060211, 5474.957031], [161.132538, 12465.148438], [162.091446, 11310.530273], [163.147736, 11520.824219], [164.135544, 5448.280762], [174.091003, 393002.6875], [174.113312, 7234.418457], [175.094727, 9262.083008], [175.148117, 14042.362305], [181.583328, 4975.86084], [187.148438, 6352.297363], [189.163376, 13226.049805], [201.164169, 6360.294922], [203.17865, 8680.175781], [228.260742, 7138.647461], [238.038254, 5244.754395], [240.06781, 6374.046875], [242.31633, 5773.785156], [283.241455, 9986.432617], [285.256653, 17368.6875], [332.293976, 123837.421875], [372.177307, 6204.668945], [413.323578, 21161.400391], [435.362701, 6751.232422], [437.261566, 6295.811523], [454.33252, 30724.84375], [476.354919, 10378.236328], [493.267334, 7053.339355], [493.378723, 234203.640625]], "ms2_explained_intensity": 0.708}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "493.378000", "EXACTMASS": "492.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC(C)[C@H]3CC[C@H]4[C@@H]5CCC6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1", "INCHI": "InChI=1S/C32H48N2O2/c1-20(33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30)27-8-9-28-25-7-5-22-17-23(35)11-14-31(22,2)29(25)12-15-32(27,28)3/h6,10,18-20,22-23,25,27-29,33-35H,5,7-9,11-17H2,1-4H3/t20?,22?,23-,25+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426529", "EXTRACTSCAN": "1143", "SCANS": "32", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "32", "FORMULA": "C32H48N2O2", "INCHIAUX": "HXYMAIIDHPOPCT-VCHFJYOJSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-00di-1901200000-f0148f4e7d1d2873db67"}, "peaks": [[50.33131, 4674.389648], [50.470669, 3962.111572], [54.819538, 7580.114258], [73.11525, 5156.57959], [81.070427, 8655.821289], [84.949226, 4823.393066], [92.548599, 10316.504883], [92.554672, 11056.349609], [95.085777, 7940.556152], [105.069763, 8314.890625], [107.085922, 9330.930664], [109.100853, 5167.726074], [121.100868, 9177.579102], [130.064865, 9663.706055], [131.072449, 10646.754883], [133.101517, 7133.583496], [135.116745, 8189.51123], [143.072479, 10067.320312], [144.080444, 25015.972656], [148.074707, 6456.381836], [149.132736, 8543.307617], [151.906738, 5036.483887], [152.081558, 5861.212402], [159.067123, 28507.898438], [160.075409, 10221.206055], [161.132248, 10733.664062], [162.090836, 8473.84082], [174.0793, 4966.535156], [174.090958, 308329.3125], [174.113251, 6648.554199], [175.147507, 8441.866211], [189.16423, 7675.335449], [203.179123, 6879.687988], [217.930328, 5255.094727], [286.133362, 9182.336914], [287.13681, 14861.025391], [332.293884, 105623.015625], [452.328278, 11138.674805], [493.266785, 9873.783203], [493.378235, 145967.671875]], "ms2_explained_intensity": 0.7184}, {"metadata": {"COMPOUND_NAME": "homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.396000", "EXACTMASS": "490.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426530", "EXTRACTSCAN": "1144", "SCANS": "33", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "33", "INCHIAUX": "IKBSLTBHRHGWEV-MKSSDFCRSA-N", "FORMULA": "C28H50N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-1600900000-f0b6e30db858e6d54b5c"}, "peaks": [[70.479736, 5325.259766], [79.054848, 7277.772461], [81.070267, 25467.197266], [81.074387, 5035.23877], [84.081306, 142397.515625], [85.065147, 12367.418945], [86.096764, 37454.773438], [87.026413, 6555.992676], [91.054497, 9575.521484], [92.552139, 23380.492188], [93.070183, 20247.236328], [95.085861, 31818.089844], [102.788307, 5156.964844], [103.727287, 6445.868652], [105.070068, 10599.374023], [106.065407, 73753.648438], [107.069023, 9717.475586], [107.08567, 17740.576172], [107.431671, 4967.622559], [109.101768, 27642.421875], [111.091881, 9465.461914], [112.075729, 15876.727539], [114.037277, 34935.0], [118.065651, 8362.201172], [119.085518, 12665.637695], [121.101357, 23963.605469], [123.116852, 12370.40332], [126.102539, 49707.515625], [127.086761, 9464.855469], [128.11821, 78232.210938], [129.102127, 24266.996094], [130.085938, 45600.726562], [133.101181, 14348.84082], [135.116882, 26380.818359], [144.081528, 9243.748047], [144.112915, 466436.875], [146.060181, 11189.553711], [147.116226, 13884.154297], [149.107681, 11209.90332], [149.132294, 33467.726562], [154.097198, 22131.789062], [160.042297, 98207.484375], [160.076263, 6460.784668], [161.045807, 16682.207031], [161.132217, 19106.544922], [163.087601, 6715.560547], [163.147751, 21552.589844], [172.107559, 83438.34375], [173.070831, 16706.578125], [174.056625, 5891.92041], [175.147324, 41246.253906], [176.117035, 10248.857422], [177.163437, 8958.082031], [189.134598, 35022.648438], [189.163452, 14191.483398], [189.990906, 5775.531738], [194.129318, 12442.953125], [201.065277, 15031.007812], [203.179535, 16830.4375], [215.178986, 6328.95752], [217.259506, 5559.562988], [256.024017, 6787.44873], [259.071228, 6748.901855], [269.782257, 5764.624512], [279.115082, 9377.286133], [282.163605, 8931.448242], [285.25705, 31710.697266], [289.525177, 6301.083984], [307.111633, 6531.153809], [333.08847, 16871.347656], [334.094299, 9180.258789], [348.135345, 6913.91748], [388.356781, 41108.03125], [430.378143, 8861.166016], [431.362396, 28284.546875], [432.346893, 16140.991211], [447.403564, 42753.710938], [449.369263, 7773.639648], [462.908386, 6990.956543], [474.367554, 20695.216797], [491.242035, 18992.732422], [491.394348, 1963678.5]], "ms2_explained_intensity": 0.4651}, {"metadata": {"COMPOUND_NAME": "homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.395000", "EXACTMASS": "490.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426531", "EXTRACTSCAN": "1145", "SCANS": "34", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "34", "INCHIAUX": "IKBSLTBHRHGWEV-MKSSDFCRSA-N", "FORMULA": "C28H50N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-3900800000-bb167e02d7007e95aafc"}, "peaks": [[54.596409, 24593.474609], [54.599281, 268363.0625], [55.054989, 12429.138672], [60.056332, 33247.675781], [60.64814, 10679.507812], [67.054848, 38119.464844], [69.070503, 22545.746094], [71.687393, 11317.708008], [79.054482, 32034.589844], [79.059113, 10347.444336], [81.070412, 103970.90625], [83.085823, 35198.246094], [84.076233, 28054.884766], [84.081329, 689570.3125], [85.065292, 84287.78125], [86.096939, 224107.796875], [91.054527, 23405.466797], [91.617439, 11025.557617], [92.550888, 70760.453125], [93.070396, 68940.210938], [95.085968, 191482.3125], [97.075974, 11805.417969], [102.091591, 33419.910156], [105.070084, 44269.417969], [107.086052, 89131.320312], [109.077057, 12671.530273], [109.101532, 101678.976562], [111.091789, 64122.777344], [112.075859, 74158.765625], [119.085777, 47313.183594], [121.101196, 120417.421875], [122.846573, 25409.923828], [123.116859, 51508.292969], [126.102493, 237563.515625], [127.086319, 44155.316406], [128.118134, 353058.96875], [129.10199, 96422.007812], [130.086151, 282816.6875], [133.100998, 51789.386719], [135.116776, 108452.3125], [136.086914, 27744.90625], [137.131836, 13525.569336], [144.08107, 24694.435547], [144.112991, 1967919.75], [145.116943, 15236.275391], [145.144516, 45824.445312], [147.116348, 60061.414062], [149.132126, 138221.96875], [154.096893, 67490.492188], [155.081467, 36066.972656], [156.270813, 11360.507812], [160.042694, 36944.117188], [161.04213, 11779.03125], [161.131973, 68626.335938], [163.147903, 83260.765625], [172.095596, 9532.051758], [172.107697, 438762.5625], [172.12265, 17972.087891], [174.091171, 36298.570312], [175.147598, 119211.578125], [177.163254, 32053.431641], [187.148453, 17464.386719], [189.134491, 318788.84375], [189.161896, 77800.71875], [201.163193, 11632.246094], [203.17897, 43197.191406], [212.58374, 13709.155273], [231.077438, 14153.257812], [254.450195, 13993.683594], [262.171204, 14825.927734], [276.721741, 12478.277344], [285.256714, 70643.914062], [349.726013, 12705.864258], [388.355682, 56375.03125], [413.347656, 14959.442383], [430.377167, 17721.460938], [431.362396, 52019.226562], [432.344727, 19449.660156], [441.488739, 14224.96582], [447.404083, 140594.484375], [449.372681, 16928.222656], [453.159332, 13640.347656], [455.379242, 19742.984375], [473.378967, 15200.233398], [474.36853, 49324.859375], [491.248901, 29296.728516], [491.394531, 5101317.5]], "ms2_explained_intensity": 0.5601}, {"metadata": {"COMPOUND_NAME": "homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.395000", "EXACTMASS": "490.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426532", "EXTRACTSCAN": "1146", "SCANS": "35", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "35", "INCHIAUX": "IKBSLTBHRHGWEV-MKSSDFCRSA-N", "FORMULA": "C28H50N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-2800900000-51a609e1782677d5bde3"}, "peaks": [[54.599251, 80063.109375], [55.404819, 4658.694824], [60.056271, 14834.939453], [60.265228, 5665.876465], [67.054916, 15371.637695], [73.315689, 6318.008301], [81.070381, 35639.476562], [83.085983, 9113.536133], [84.081322, 171167.234375], [85.064987, 22096.580078], [86.096909, 74096.34375], [92.548759, 20366.263672], [92.555107, 16881.007812], [93.070442, 34843.628906], [95.085823, 53130.105469], [101.483566, 6104.474121], [105.069832, 23327.175781], [107.085709, 36338.78125], [109.101479, 31578.292969], [110.54966, 6326.214844], [111.091621, 17432.535156], [112.075653, 22494.482422], [114.037163, 7872.666504], [114.721237, 6407.705566], [119.085609, 12352.902344], [121.101341, 43280.152344], [123.11673, 10275.469727], [126.102524, 56473.429688], [127.086327, 11540.140625], [128.117981, 92830.90625], [129.101791, 20264.039062], [130.086334, 57689.40625], [133.100983, 26047.109375], [135.11676, 37429.367188], [137.13179, 7890.498047], [144.080597, 25195.214844], [144.1129, 504618.25], [147.116333, 12714.850586], [149.132141, 50280.3125], [154.097321, 11700.476562], [159.067535, 30364.949219], [160.042068, 9331.304688], [161.131989, 22014.474609], [163.147552, 32462.255859], [172.107544, 89742.046875], [172.121078, 9682.456055], [174.090744, 101257.125], [174.104065, 9311.727539], [175.147751, 36747.761719], [176.361389, 6444.439941], [177.163391, 12112.151367], [189.134003, 60782.507812], [189.163193, 23900.640625], [203.179382, 14379.237305], [231.07666, 26199.009766], [245.090408, 10296.283203], [259.107086, 66170.28125], [285.258087, 19806.40625], [318.122742, 22950.675781], [348.133972, 38963.484375], [388.357819, 24033.421875], [413.351288, 14128.341797], [431.362762, 21492.576172], [432.189362, 60798.292969], [432.343781, 13106.052734], [436.611053, 6783.952148], [447.40567, 36084.378906], [474.37027, 13222.600586], [491.250427, 43117.09375], [491.394287, 1491456.0]], "ms2_explained_intensity": 0.5556}, {"metadata": {"COMPOUND_NAME": "L-DOPA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.320000", "EXACTMASS": "497.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19,21-25,31,33-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,21-,22+,23-,24-,25?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426533", "EXTRACTSCAN": "1147", "SCANS": "36", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "36", "INCHIAUX": "BQTGMEAFQALKMW-STVSUXLHSA-N", "FORMULA": "C30H43NO5", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-1910100000-7fd16aeb0866b4dc8a5c"}, "peaks": [[52.92841, 4384.435059], [67.054672, 13117.518555], [79.054749, 7183.96582], [81.070267, 34196.472656], [83.085663, 5940.739746], [87.984787, 5812.39502], [91.054443, 11323.671875], [92.552429, 32686.970703], [93.070053, 18365.271484], [95.085983, 29177.421875], [105.069817, 25776.464844], [107.085709, 32179.433594], [109.101517, 26491.929688], [117.069946, 5207.894531], [119.085678, 20640.623047], [121.039299, 12927.802734], [121.064537, 6319.599609], [121.101173, 24072.644531], [123.11657, 10156.453125], [131.085434, 19830.542969], [133.100876, 43456.871094], [135.043854, 8994.97168], [135.116516, 28498.160156], [139.038696, 15769.369141], [144.080505, 13692.65332], [145.100281, 25719.800781], [147.116455, 51336.453125], [149.132294, 15967.560547], [150.065964, 13206.71582], [151.074982, 18890.708984], [152.070023, 40960.722656], [152.081635, 36153.148438], [157.101471, 11304.360352], [159.117035, 42581.828125], [161.132294, 26693.050781], [163.147781, 14464.876953], [171.11676, 6762.927734], [173.132034, 40038.308594], [174.090881, 12951.21875], [175.147614, 31829.066406], [177.081238, 6276.428711], [177.163742, 5804.83252], [178.077911, 88411.820312], [178.097397, 23722.189453], [179.100433, 9335.766602], [181.048782, 27667.517578], [185.133682, 11741.411133], [187.147583, 23947.431641], [189.163025, 8947.25293], [195.123566, 21926.802734], [195.43811, 5300.341309], [196.125381, 7705.388672], [198.075653, 69453.15625], [199.147873, 12587.830078], [200.155273, 6185.134277], [201.163498, 12492.591797], [203.179321, 10164.355469], [213.163254, 25172.066406], [215.178268, 7649.692383], [227.17807, 18697.015625], [227.321533, 6401.65625], [283.240997, 126969.117188], [355.522675, 6753.700684], [480.336975, 42741.730469], [498.32132, 87787.273438], [498.389099, 58993.316406]], "ms2_explained_intensity": 0.7916}, {"metadata": {"COMPOUND_NAME": "L-DOPA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.320000", "EXACTMASS": "497.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19,21-25,31,33-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,21-,22+,23-,24-,25?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426534", "EXTRACTSCAN": "1148", "SCANS": "37", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "37", "INCHIAUX": "BQTGMEAFQALKMW-STVSUXLHSA-N", "FORMULA": "C30H43NO5", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-1920000000-bd34235392781979dbb3"}, "peaks": [[55.054958, 14910.989258], [55.36879, 23391.259766], [59.649261, 5199.615723], [63.114201, 5637.45166], [67.05484, 38128.789062], [69.070297, 14831.02832], [79.054749, 40376.082031], [81.07045, 142414.46875], [83.085793, 8949.400391], [84.032257, 6040.947266], [88.743752, 5819.895508], [91.05468, 61698.03125], [92.553123, 21171.988281], [93.07029, 107577.96875], [95.085899, 159322.046875], [97.065567, 9770.348633], [97.101311, 19052.042969], [103.483337, 6039.466797], [105.070099, 193114.640625], [107.049263, 18593.167969], [107.085701, 151726.125], [109.101387, 127894.539062], [111.044022, 13684.371094], [117.070099, 50534.410156], [119.085609, 169800.9375], [121.040123, 7612.050781], [121.101143, 182094.234375], [123.080566, 11379.913086], [123.116783, 48856.019531], [129.069626, 23659.095703], [131.085388, 140104.78125], [133.101013, 284176.15625], [135.043839, 75081.6875], [135.116714, 94918.90625], [137.095795, 13248.125977], [137.132172, 20287.238281], [139.028763, 9590.108398], [139.038773, 112578.265625], [143.085373, 45031.886719], [144.080505, 20393.363281], [144.093231, 20555.96875], [145.100876, 149829.65625], [147.116531, 281936.0], [147.128357, 12555.669922], [149.095779, 18895.009766], [149.132248, 139475.4375], [151.07547, 8711.542969], [151.111465, 30515.802734], [151.148331, 18231.208984], [152.070389, 278704.59375], [152.081177, 13989.00293], [157.101074, 69440.75], [159.103317, 12424.757812], [159.116547, 327035.84375], [161.132263, 206235.875], [161.144989, 3682.299561], [163.038284, 25455.183594], [163.110931, 7991.450195], [163.147858, 98772.453125], [165.163513, 15082.869141], [171.116577, 48874.1875], [172.124161, 7409.573242], [173.119843, 4134.214355], [173.132111, 248946.265625], [174.09108, 13119.887695], [175.147629, 88916.179688], [175.161438, 9970.78125], [177.059219, 7029.67334], [177.126358, 10043.898438], [177.16333, 25120.132812], [178.077881, 90687.226562], [181.033417, 8264.604492], [181.049225, 193484.34375], [185.131927, 71768.867188], [187.131241, 9337.246094], [187.147949, 182369.375], [189.16333, 41045.144531], [198.075699, 523231.96875], [198.139389, 9907.242188], [199.147964, 87451.3125], [200.155045, 45368.976562], [201.163452, 98499.921875], [203.178925, 53072.039062], [212.154678, 9128.660156], [213.163132, 140330.8125], [214.171692, 9999.260742], [215.17926, 42726.550781], [227.179077, 110816.867188], [227.201279, 12824.029297], [241.194336, 19159.011719], [255.211014, 20492.484375], [257.226166, 17670.091797], [263.688324, 7058.192383], [283.241364, 723317.25], [301.251923, 39137.65625], [480.338898, 36018.125], [481.382233, 7048.17627], [497.899811, 8420.023438], [498.319611, 465351.0], [498.398804, 26447.185547], [512.680847, 7686.34375]], "ms2_explained_intensity": 0.9081}, {"metadata": {"COMPOUND_NAME": "Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-19-10-12-26(4)18(15-19)6-7-20-22-9-8-21(17(3)29)27(22,5)13-11-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426535", "EXTRACTSCAN": "1149", "SCANS": "38", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "38", "INCHIAUX": "NFKKGIMXWQLLQY-BVUMEKJISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-2930100000-ab7b0cc18edb073ae2d2"}, "peaks": [[55.055168, 14630.762695], [64.842789, 7890.860352], [67.054787, 27940.810547], [69.070709, 21644.072266], [70.293373, 8392.941406], [79.05481, 64218.714844], [79.086029, 10086.003906], [81.070473, 207627.890625], [81.074944, 18688.896484], [83.086082, 13156.939453], [86.096901, 153481.265625], [91.054573, 62126.839844], [92.552559, 69769.625], [93.070374, 103762.96875], [95.085953, 166642.65625], [95.091568, 15937.650391], [97.101677, 23767.072266], [105.070168, 172643.5625], [107.085739, 150631.125], [109.101334, 109731.070312], [117.07032, 45935.703125], [119.085609, 189738.65625], [121.101242, 158318.890625], [123.116707, 48787.46875], [129.070389, 17749.025391], [131.085403, 134500.453125], [132.065323, 33048.367188], [132.101837, 315217.03125], [133.100983, 270582.3125], [135.116669, 115522.960938], [137.096054, 13953.753906], [137.132828, 20629.666016], [143.085785, 30594.650391], [144.080856, 68940.578125], [144.090973, 10194.09375], [145.100861, 142881.703125], [147.116577, 285288.5625], [149.09613, 32723.132812], [149.132339, 163586.4375], [151.111923, 32042.865234], [151.14772, 16879.429688], [155.409286, 10777.039062], [157.075974, 12995.588867], [157.100891, 75175.5625], [158.108932, 18429.734375], [159.116592, 313841.5625], [161.13237, 212766.21875], [163.112289, 19283.226562], [163.147751, 166162.609375], [165.163559, 12764.53125], [171.116302, 48827.476562], [173.132187, 319081.96875], [173.146835, 13129.999023], [175.147797, 118671.984375], [177.163712, 27917.109375], [185.132416, 98387.046875], [186.140961, 15858.262695], [187.147888, 203398.671875], [189.163635, 46682.628906], [197.131943, 12478.732422], [198.771072, 12894.674805], [199.147858, 93968.34375], [200.155792, 54967.792969], [201.16394, 92102.476562], [203.17868, 75632.023438], [213.16333, 168722.3125], [214.171341, 11493.066406], [215.178558, 76028.578125], [227.178833, 202488.671875], [228.187668, 12618.411133], [241.195053, 22133.824219], [255.212021, 19752.865234], [257.226807, 14672.454102], [262.134888, 23278.882812], [272.119598, 26054.515625], [283.213837, 16381.131836], [283.241364, 980153.75], [290.128265, 13960.695312], [291.475189, 10344.741211], [301.252777, 46640.503906], [401.252869, 11356.048828], [417.061127, 12274.78125], [432.221161, 34837.421875], [432.294098, 20928.935547], [432.348328, 596862.875]], "ms2_explained_intensity": 0.8853}, {"metadata": {"COMPOUND_NAME": "Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-19-10-12-26(4)18(15-19)6-7-20-22-9-8-21(17(3)29)27(22,5)13-11-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426536", "EXTRACTSCAN": "1150", "SCANS": "39", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "39", "INCHIAUX": "NFKKGIMXWQLLQY-BVUMEKJISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-2930600000-1226e22f4e07c95d3644"}, "peaks": [[60.090408, 23292.777344], [60.721729, 27085.748047], [65.546631, 36781.386719], [67.054893, 82855.671875], [69.070557, 31787.111328], [71.59314, 27555.941406], [79.054764, 94021.242188], [81.066772, 30639.326172], [81.070541, 365145.25], [83.086037, 80764.46875], [85.065376, 56607.21875], [86.096939, 1668952.125], [89.370949, 27115.152344], [91.054848, 52508.257812], [92.553482, 198366.921875], [93.070374, 203040.6875], [94.105873, 31076.408203], [95.085922, 656342.0], [97.101357, 48551.566406], [105.070282, 210746.4375], [107.085747, 398704.84375], [109.101418, 457348.0], [116.106361, 29541.59375], [117.070152, 34332.644531], [119.085663, 354187.1875], [121.101212, 496353.34375], [123.116837, 167307.5], [131.085419, 184814.03125], [132.101761, 2773819.75], [133.10112, 331575.5625], [135.116684, 626437.375], [137.095779, 84269.625], [137.131958, 51958.304688], [145.100998, 429038.5], [147.116608, 511357.78125], [149.132309, 537696.625], [151.111664, 151199.8125], [157.101242, 47042.84375], [158.676682, 41026.710938], [159.116577, 530140.6875], [161.132233, 542979.4375], [163.147766, 497569.75], [165.126785, 105857.703125], [173.132294, 548977.5], [175.147858, 351123.53125], [177.126984, 63849.132812], [177.163376, 147164.171875], [179.119049, 32900.945312], [179.143158, 52109.800781], [185.132217, 53906.453125], [187.147888, 522240.40625], [189.163773, 179859.171875], [190.697433, 35825.328125], [191.142639, 133961.28125], [199.148071, 105473.617188], [201.1633, 720168.3125], [203.179642, 74834.648438], [205.158859, 105342.1875], [213.163254, 186976.40625], [215.178986, 102991.84375], [217.195221, 86529.585938], [219.174301, 113377.015625], [227.178558, 363694.28125], [241.194382, 128840.9375], [243.209732, 101976.6875], [255.210144, 102622.367188], [257.225861, 179618.328125], [283.209259, 48824.976562], [283.241425, 1893639.75], [283.273285, 52545.65625], [301.251953, 408800.21875], [386.341003, 86826.601562], [432.346436, 8884568.0], [465.274994, 40408.792969], [807.291931, 38649.082031], [884.657227, 41986.453125]], "ms2_explained_intensity": 0.672}, {"metadata": {"COMPOUND_NAME": "Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-19-10-12-26(4)18(15-19)6-7-20-22-9-8-21(17(3)29)27(22,5)13-11-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426537", "EXTRACTSCAN": "1151", "SCANS": "40", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "40", "INCHIAUX": "NFKKGIMXWQLLQY-BVUMEKJISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-1930100000-75e21237078ced8e1e18"}, "peaks": [[54.569839, 69336.398438], [55.055, 106380.140625], [58.79829, 58783.148438], [67.054832, 284636.90625], [69.070396, 233244.65625], [79.054657, 354343.1875], [81.070396, 1244125.75], [83.085953, 170663.03125], [84.334297, 74955.734375], [86.096939, 1530347.5], [91.054703, 489559.71875], [92.547089, 175575.4375], [92.553299, 474231.0], [93.070267, 1083824.25], [95.085876, 1411704.75], [97.101372, 158268.125], [102.939247, 76271.398438], [105.070152, 1358671.625], [107.085762, 1441727.875], [109.101387, 1073769.0], [117.069679, 397208.78125], [119.085533, 1508298.875], [121.101173, 1642778.0], [121.108467, 47026.839844], [123.080467, 130660.53125], [123.116753, 507488.59375], [124.702553, 74485.125], [129.069611, 156407.328125], [131.085297, 1220425.0], [132.101715, 3054175.5], [133.100967, 2456433.0], [135.116623, 916868.1875], [137.095734, 129972.796875], [137.132034, 237235.8125], [143.085648, 429288.4375], [144.093231, 131323.015625], [145.100922, 1443956.5], [147.107605, 49694.355469], [147.116547, 3050472.5], [147.128479, 138638.609375], [149.096161, 207931.125], [149.132217, 1723419.5], [151.111603, 461465.125], [157.100983, 697313.1875], [159.103134, 143867.671875], [159.116516, 3217546.75], [161.132034, 2066763.5], [161.144791, 118350.710938], [163.112259, 106183.3125], [163.147614, 1413947.75], [165.1259, 97193.59375], [165.163849, 171020.328125], [171.115997, 421590.5], [173.132263, 3029347.75], [175.112091, 88112.304688], [175.14769, 1143059.5], [177.163788, 293616.34375], [185.132202, 708661.625], [186.140686, 162496.90625], [187.147812, 1781616.0], [189.163376, 416605.96875], [199.14772, 894194.1875], [200.155548, 323632.25], [201.163162, 725542.4375], [203.17897, 495140.9375], [213.163284, 1863842.75], [214.1716, 91064.351562], [215.179382, 496303.0], [227.178879, 1243834.75], [241.194427, 229184.125], [254.20256, 128795.710938], [255.210556, 173510.5], [257.225342, 174518.140625], [283.241333, 9001857.0], [290.128204, 123194.5625], [301.25119, 472626.375], [339.378754, 78479.25], [342.567444, 88854.328125], [432.284912, 96091.90625], [432.346527, 6814809.5]], "ms2_explained_intensity": 0.8807}, {"metadata": {"COMPOUND_NAME": "L-DOPA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.320000", "EXACTMASS": "497.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO5/c1-17(32)22-7-8-23-21-6-5-19-16-20(10-12-29(19,2)24(21)11-13-30(22,23)3)31-25(28(35)36)14-18-4-9-26(33)27(34)15-18/h4,9,15,19-25,31,33-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t19?,20?,21-,22+,23-,24-,25?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426538", "EXTRACTSCAN": "1152", "SCANS": "41", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "41", "INCHIAUX": "OLBVRHOHKBUSGA-LHUJRWPSSA-N", "FORMULA": "C30H43NO5", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-000t-1910100000-7fd16aeb0866b4dc8a5c"}, "peaks": [[52.92841, 4384.435059], [67.054672, 13117.518555], [79.054749, 7183.96582], [81.070267, 34196.472656], [83.085663, 5940.739746], [87.984787, 5812.39502], [91.054443, 11323.671875], [92.552429, 32686.970703], [93.070053, 18365.271484], [95.085983, 29177.421875], [105.069817, 25776.464844], [107.085709, 32179.433594], [109.101517, 26491.929688], [117.069946, 5207.894531], [119.085678, 20640.623047], [121.039299, 12927.802734], [121.064537, 6319.599609], [121.101173, 24072.644531], [123.11657, 10156.453125], [131.085434, 19830.542969], [133.100876, 43456.871094], [135.043854, 8994.97168], [135.116516, 28498.160156], [139.038696, 15769.369141], [144.080505, 13692.65332], [145.100281, 25719.800781], [147.116455, 51336.453125], [149.132294, 15967.560547], [150.065964, 13206.71582], [151.074982, 18890.708984], [152.070023, 40960.722656], [152.081635, 36153.148438], [157.101471, 11304.360352], [159.117035, 42581.828125], [161.132294, 26693.050781], [163.147781, 14464.876953], [171.11676, 6762.927734], [173.132034, 40038.308594], [174.090881, 12951.21875], [175.147614, 31829.066406], [177.081238, 6276.428711], [177.163742, 5804.83252], [178.077911, 88411.820312], [178.097397, 23722.189453], [179.100433, 9335.766602], [181.048782, 27667.517578], [185.133682, 11741.411133], [187.147583, 23947.431641], [189.163025, 8947.25293], [195.123566, 21926.802734], [195.43811, 5300.341309], [196.125381, 7705.388672], [198.075653, 69453.15625], [199.147873, 12587.830078], [200.155273, 6185.134277], [201.163498, 12492.591797], [203.179321, 10164.355469], [213.163254, 25172.066406], [215.178268, 7649.692383], [227.17807, 18697.015625], [227.321533, 6401.65625], [283.240997, 126969.117188], [355.522675, 6753.700684], [480.336975, 42741.730469], [498.32132, 87787.273438], [498.389099, 58993.316406]], "ms2_explained_intensity": 0.7916}, {"metadata": {"COMPOUND_NAME": "L-DOPA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.320000", "EXACTMASS": "497.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO5/c1-17(32)22-7-8-23-21-6-5-19-16-20(10-12-29(19,2)24(21)11-13-30(22,23)3)31-25(28(35)36)14-18-4-9-26(33)27(34)15-18/h4,9,15,19-25,31,33-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t19?,20?,21-,22+,23-,24-,25?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426539", "EXTRACTSCAN": "1153", "SCANS": "42", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "42", "INCHIAUX": "OLBVRHOHKBUSGA-LHUJRWPSSA-N", "FORMULA": "C30H43NO5", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-000t-1920000000-bd34235392781979dbb3"}, "peaks": [[55.054958, 14910.989258], [55.36879, 23391.259766], [59.649261, 5199.615723], [63.114201, 5637.45166], [67.05484, 38128.789062], [69.070297, 14831.02832], [79.054749, 40376.082031], [81.07045, 142414.46875], [83.085793, 8949.400391], [84.032257, 6040.947266], [88.743752, 5819.895508], [91.05468, 61698.03125], [92.553123, 21171.988281], [93.07029, 107577.96875], [95.085899, 159322.046875], [97.065567, 9770.348633], [97.101311, 19052.042969], [103.483337, 6039.466797], [105.070099, 193114.640625], [107.049263, 18593.167969], [107.085701, 151726.125], [109.101387, 127894.539062], [111.044022, 13684.371094], [117.070099, 50534.410156], [119.085609, 169800.9375], [121.040123, 7612.050781], [121.101143, 182094.234375], [123.080566, 11379.913086], [123.116783, 48856.019531], [129.069626, 23659.095703], [131.085388, 140104.78125], [133.101013, 284176.15625], [135.043839, 75081.6875], [135.116714, 94918.90625], [137.095795, 13248.125977], [137.132172, 20287.238281], [139.028763, 9590.108398], [139.038773, 112578.265625], [143.085373, 45031.886719], [144.080505, 20393.363281], [144.093231, 20555.96875], [145.100876, 149829.65625], [147.116531, 281936.0], [147.128357, 12555.669922], [149.095779, 18895.009766], [149.132248, 139475.4375], [151.07547, 8711.542969], [151.111465, 30515.802734], [151.148331, 18231.208984], [152.070389, 278704.59375], [152.081177, 13989.00293], [157.101074, 69440.75], [159.103317, 12424.757812], [159.116547, 327035.84375], [161.132263, 206235.875], [161.144989, 3682.299561], [163.038284, 25455.183594], [163.110931, 7991.450195], [163.147858, 98772.453125], [165.163513, 15082.869141], [171.116577, 48874.1875], [172.124161, 7409.573242], [173.119843, 4134.214355], [173.132111, 248946.265625], [174.09108, 13119.887695], [175.147629, 88916.179688], [175.161438, 9970.78125], [177.059219, 7029.67334], [177.126358, 10043.898438], [177.16333, 25120.132812], [178.077881, 90687.226562], [181.033417, 8264.604492], [181.049225, 193484.34375], [185.131927, 71768.867188], [187.131241, 9337.246094], [187.147949, 182369.375], [189.16333, 41045.144531], [198.075699, 523231.96875], [198.139389, 9907.242188], [199.147964, 87451.3125], [200.155045, 45368.976562], [201.163452, 98499.921875], [203.178925, 53072.039062], [212.154678, 9128.660156], [213.163132, 140330.8125], [214.171692, 9999.260742], [215.17926, 42726.550781], [227.179077, 110816.867188], [227.201279, 12824.029297], [241.194336, 19159.011719], [255.211014, 20492.484375], [257.226166, 17670.091797], [263.688324, 7058.192383], [283.241364, 723317.25], [301.251923, 39137.65625], [480.338898, 36018.125], [481.382233, 7048.17627], [497.899811, 8420.023438], [498.319611, 465351.0], [498.398804, 26447.185547], [512.680847, 7686.34375]], "ms2_explained_intensity": 0.9081}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426540", "EXTRACTSCAN": "1154", "SCANS": "43", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "43", "INCHIAUX": "FLPGNUGMFRESKW-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-000i-2910600000-e1c622728960135368b5"}, "peaks": [[54.37534, 78167.421875], [56.993328, 4670.352539], [60.05629, 12986.229492], [62.616169, 4774.921875], [67.50457, 5421.805664], [76.961151, 4624.212891], [77.12619, 4846.92627], [78.313667, 5010.536133], [79.054749, 8600.120117], [80.293556, 4518.958984], [81.070473, 32188.673828], [84.081299, 130019.445312], [85.065269, 24873.773438], [86.09697, 35444.082031], [90.491333, 5846.446289], [91.054672, 16942.539062], [92.549347, 34594.6875], [92.555611, 11615.797852], [93.070396, 20439.150391], [95.085831, 35858.601562], [105.070297, 39263.8125], [107.085922, 38457.714844], [109.075737, 6762.507812], [109.101479, 19688.496094], [111.091888, 9107.307617], [112.075768, 16667.162109], [117.069687, 13289.068359], [119.085587, 45451.792969], [121.10096, 42767.128906], [123.11692, 7656.969727], [126.102493, 51828.007812], [128.117996, 68315.0625], [129.102112, 12811.730469], [130.085876, 49679.710938], [131.085709, 34984.929688], [133.10083, 59655.601562], [135.116745, 23272.9375], [136.086899, 5962.376465], [143.085175, 10033.055664], [144.112961, 562258.6875], [145.100845, 37410.164062], [145.11084, 7021.637207], [145.144882, 24425.664062], [147.116501, 52493.734375], [149.095627, 7611.351074], [149.13237, 17850.832031], [151.111038, 6075.292969], [154.097366, 21917.707031], [154.609695, 5923.503906], [155.08107, 9793.665039], [157.100937, 17164.140625], [159.116592, 72540.703125], [159.874878, 5800.885254], [161.132187, 30090.617188], [163.148376, 13927.769531], [171.117432, 11383.610352], [172.107559, 99799.804688], [173.132156, 58447.082031], [174.091553, 12111.253906], [175.147903, 18942.619141], [177.164001, 6964.911133], [185.132492, 22006.925781], [186.140121, 7214.306152], [187.148026, 36949.902344], [188.12645, 16591.353516], [189.13446, 235335.0], [189.161819, 11281.829102], [199.148041, 18038.492188], [200.156036, 15529.083008], [201.163605, 14189.94043], [203.179535, 7750.269043], [213.162888, 38197.210938], [215.178146, 14269.114258], [217.10881, 6182.128906], [227.179108, 47294.25], [283.241821, 79574.421875], [343.97287, 5864.663574], [386.337708, 7208.265137], [387.165619, 6179.652344], [445.390228, 28864.357422], [472.353516, 12167.147461], [489.378876, 1459305.25]], "ms2_explained_intensity": 0.606}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426541", "EXTRACTSCAN": "1155", "SCANS": "44", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "44", "INCHIAUX": "FLPGNUGMFRESKW-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-000i-0400900000-6cc2c9498aa333c2997e"}, "peaks": [[81.070259, 21550.894531], [84.081299, 198448.375], [85.065132, 15093.147461], [86.096962, 63774.726562], [91.05468, 6924.381836], [92.548553, 10861.47168], [92.554428, 15161.358398], [93.070061, 11035.755859], [95.085831, 28173.234375], [102.091743, 9207.139648], [105.069969, 18214.378906], [106.065117, 27167.097656], [107.085716, 18110.710938], [109.101433, 24248.158203], [111.091766, 18809.316406], [112.07592, 28070.90625], [113.019241, 5710.83252], [114.037521, 13065.444336], [116.052872, 16806.992188], [119.085571, 9615.723633], [121.101219, 22553.353516], [122.341873, 6923.958984], [123.116814, 12620.37793], [126.102448, 62121.621094], [127.086662, 8478.816406], [128.118011, 109661.335938], [129.101898, 24254.240234], [130.08609, 72256.40625], [131.084671, 7914.050293], [133.101349, 16671.761719], [135.116699, 34518.242188], [136.086197, 10243.782227], [144.08078, 16823.693359], [144.1129, 662664.75], [145.100967, 13841.771484], [145.144348, 15002.84668], [147.116577, 32588.072266], [149.132263, 23428.111328], [151.111374, 8509.271484], [154.097321, 21104.185547], [155.080719, 9317.736328], [159.116745, 23384.958984], [160.042374, 30130.210938], [161.132126, 27982.759766], [163.147858, 21481.089844], [172.095566, 11396.421875], [172.107971, 111710.578125], [173.07103, 11792.219727], [173.132431, 26517.378906], [174.057968, 9780.936523], [174.090652, 36379.464844], [175.085602, 31674.253906], [175.14798, 19043.310547], [186.090561, 12092.818359], [187.14801, 23298.861328], [189.134216, 134116.953125], [189.162247, 13243.639648], [191.082794, 9947.754883], [201.064911, 12061.857422], [201.1633, 34381.566406], [203.117416, 54795.242188], [213.164383, 7398.92627], [215.117447, 27101.800781], [220.201767, 7421.856445], [227.178864, 14359.643555], [249.645004, 5709.087402], [253.103653, 6124.524902], [283.241791, 54738.121094], [289.100372, 20933.947266], [301.251373, 11554.314453], [324.135468, 10635.897461], [336.208008, 12500.260742], [378.198059, 7872.858398], [386.34201, 41922.8125], [428.362915, 13601.751953], [429.346558, 32498.931641], [430.331726, 28153.490234], [445.389435, 64118.960938], [471.367065, 12126.072266], [472.351074, 33799.523438], [489.233276, 24218.945312], [489.378632, 3430084.75], [489.49176, 14676.682617], [489.527039, 24103.853516], [949.713562, 7375.782227]], "ms2_explained_intensity": 0.4269}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.381000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426542", "EXTRACTSCAN": "1156", "SCANS": "45", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "45", "INCHIAUX": "FLPGNUGMFRESKW-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-00dr-2900800000-6357996fd90e9f7b2a3b"}, "peaks": [[52.3741, 15384.942383], [54.372749, 4594.759766], [54.37516, 11453.588867], [55.81356, 4622.105957], [57.725349, 4452.519043], [68.024628, 4258.243652], [72.41848, 4700.939453], [75.663727, 4839.635742], [79.054512, 9027.154297], [79.731934, 4875.730957], [81.070168, 7141.166992], [84.081322, 48110.757812], [86.096992, 9024.197266], [92.54995, 25827.705078], [92.556129, 9754.882812], [93.070267, 11038.976562], [105.070183, 29164.492188], [106.065399, 6043.091797], [107.085701, 7372.003418], [109.101837, 11624.535156], [112.112228, 7995.155762], [119.085457, 9448.172852], [126.102531, 16966.019531], [128.118011, 20582.121094], [130.086121, 16481.900391], [131.085312, 13280.30957], [131.432358, 4888.253906], [133.100861, 16218.880859], [135.116272, 11116.212891], [143.084656, 5872.775879], [144.080872, 6674.957031], [144.112976, 161707.609375], [145.100723, 12326.472656], [145.144806, 6619.450195], [147.11647, 13186.277344], [151.112732, 6036.684082], [154.098145, 7719.155273], [159.116394, 16255.688477], [161.132538, 9054.944336], [172.107559, 32636.628906], [173.132294, 13470.09082], [174.090546, 11138.356445], [175.148056, 7121.80127], [187.148254, 9308.470703], [189.13446, 62866.632812], [201.163254, 5340.094727], [213.164429, 7046.838867], [227.178253, 8738.251953], [283.241791, 11384.132812], [427.379272, 11293.254883], [471.368347, 297073.28125], [489.258453, 10778.708984], [489.378845, 232356.59375]], "ms2_explained_intensity": 0.7428}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.380000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426543", "EXTRACTSCAN": "1157", "SCANS": "46", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "46", "INCHIAUX": "FLPGNUGMFRESKW-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-000i-1500900000-96d47d53e42966aab7d9"}, "peaks": [[68.564133, 4601.635742], [71.72934, 5586.42627], [81.216362, 4927.672852], [84.081299, 23286.447266], [85.065437, 6646.296387], [92.550461, 35845.691406], [105.070023, 12155.169922], [107.08577, 7543.768555], [112.075256, 5808.220703], [113.675919, 5575.291992], [119.085342, 6095.217773], [126.102661, 11337.492188], [128.118164, 11704.413086], [130.086273, 12386.78418], [131.085541, 6130.431641], [133.101135, 9348.513672], [137.468597, 6179.963867], [144.112961, 94801.03125], [145.100677, 8408.728516], [147.117294, 9865.512695], [149.131821, 7623.595703], [172.107712, 17688.371094], [173.132263, 7818.799316], [189.134293, 67228.304688], [227.178253, 9669.803711], [254.202087, 6146.272949], [283.241943, 14274.012695], [291.357147, 5965.270996], [311.372986, 5931.64502], [430.476898, 6380.75], [445.388214, 9782.969727], [489.304901, 12230.383789], [489.378845, 471676.1875], [493.590393, 6138.148438], [516.578064, 5693.658691], [719.059509, 7744.411133], [744.986755, 6211.67627], [894.349548, 5953.621582]], "ms2_explained_intensity": 0.38}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.363000", "EXACTMASS": "490.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC(C)[C@H]3CC[C@H]4[C@@H]5CCC6CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1", "INCHI": "InChI=1S/C32H46N2O2/c1-20(33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30)27-8-9-28-25-7-5-22-17-23(35)11-14-31(22,2)29(25)12-15-32(27,28)3/h6,10,18-20,22,25,27-29,33-34H,5,7-9,11-17H2,1-4H3/t20?,22?,25-,27+,28-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426544", "EXTRACTSCAN": "1158", "SCANS": "47", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "47", "INCHIAUX": "MUYHSMMYSLZHBL-GHLFVDTQSA-N", "FORMULA": "C32H46N2O2", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-00dl-0900200000-4c276463118ed2a0eae2"}, "peaks": [[54.5956, 6826.939453], [68.435898, 5607.339355], [69.0812, 4601.077148], [81.070549, 11467.273438], [91.054657, 5766.870117], [92.553322, 22203.09375], [93.070229, 5308.696289], [105.069992, 10995.165039], [107.085739, 9115.103516], [113.206253, 4966.135742], [117.069946, 7171.335938], [119.086067, 5435.290039], [121.101418, 12311.709961], [130.065674, 7434.848633], [131.085983, 6506.405273], [133.101242, 12791.25293], [143.073196, 8935.742188], [144.080582, 104871.351562], [144.091141, 9851.69043], [144.112732, 13169.089844], [145.100876, 7227.380859], [147.116882, 6432.255371], [149.132492, 6478.803711], [151.075836, 17813.855469], [159.068008, 23145.355469], [159.11705, 9748.269531], [161.132462, 12438.776367], [163.148407, 8443.351562], [173.131973, 11708.486328], [174.091064, 269507.375], [175.14682, 7522.776367], [191.116959, 8006.904297], [201.163574, 5712.307129], [244.199249, 5309.600098], [247.519348, 6400.261719], [264.451172, 5399.277832], [283.241913, 38696.480469], [330.277405, 27226.902344], [459.337585, 11267.202148], [473.350983, 34106.175781], [491.358948, 113970.171875]], "ms2_explained_intensity": 0.7825}, {"metadata": {"COMPOUND_NAME": "Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.336000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,24-27,30-31H,6,9-18H2,1-3H3/t19?,21?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426545", "EXTRACTSCAN": "1159", "SCANS": "48", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "48", "INCHIAUX": "RKOYRNIENHINPY-LHHUPAFNSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0079-1910300000-83f21029663c7f1032dd"}, "peaks": [[52.02029, 7046.516113], [52.192581, 5566.868652], [55.05505, 21003.578125], [67.055038, 52482.585938], [69.07045, 27755.953125], [79.05481, 81843.75], [81.07045, 185357.9375], [83.085999, 21749.957031], [91.054649, 116130.289062], [92.551689, 42495.824219], [93.070297, 192183.046875], [95.049393, 12514.415039], [95.08593, 203741.8125], [97.0644, 7864.985352], [97.101479, 27976.244141], [99.202423, 7031.794922], [103.054626, 22870.017578], [105.063103, 13987.392578], [105.070107, 237155.6875], [106.065376, 20533.214844], [107.085709, 228432.9375], [109.0942, 13048.217773], [109.101372, 182944.328125], [109.108841, 7597.602051], [109.582321, 11637.428711], [114.037376, 13420.327148], [117.070107, 62025.992188], [119.085587, 210236.15625], [121.064812, 1315887.25], [121.101151, 213343.390625], [123.080139, 9063.730469], [123.116676, 80500.679688], [129.069855, 22855.714844], [131.085342, 186378.875], [133.092758, 5896.155762], [133.100983, 342124.9375], [135.116669, 116986.859375], [137.095901, 21695.753906], [137.132217, 26442.876953], [138.091095, 401653.59375], [143.085236, 52923.722656], [144.081009, 12531.693359], [144.093033, 18880.052734], [145.100922, 217625.703125], [147.107315, 6755.030273], [147.116516, 397933.4375], [147.128479, 14809.183594], [149.096146, 34867.195312], [149.132217, 184685.984375], [151.111755, 40563.007812], [151.147873, 14120.324219], [157.100998, 96610.804688], [158.109161, 12324.209961], [159.116562, 421752.1875], [160.042831, 37274.859375], [160.856598, 5931.018066], [161.132263, 257296.84375], [163.111237, 11198.353516], [163.147781, 150188.421875], [165.1633, 7663.043945], [171.116302, 58185.894531], [172.124191, 9248.905273], [173.132126, 332334.71875], [174.091141, 28472.949219], [175.112518, 7859.07373], [175.147766, 120316.492188], [176.763687, 6637.984863], [177.126938, 13415.476562], [177.163116, 32029.957031], [183.11673, 7906.976074], [184.125061, 6470.895508], [185.132065, 113493.5625], [186.139877, 13545.217773], [187.147873, 227831.53125], [187.164215, 12479.011719], [189.163437, 54843.320312], [189.49054, 6053.039062], [191.178757, 9446.833008], [199.147812, 108956.460938], [200.156158, 67434.234375], [201.163452, 95095.265625], [203.179306, 68016.570312], [213.163177, 166034.71875], [214.171127, 15450.250977], [215.178894, 53535.902344], [219.416351, 6916.567383], [227.178986, 171218.328125], [228.186584, 12482.625977], [241.194672, 34210.855469], [254.202438, 14863.040039], [255.210175, 17075.570312], [257.225647, 17294.841797], [265.133118, 27018.140625], [283.241302, 637407.25], [301.252014, 23464.484375], [332.431335, 6390.40918], [438.211884, 25846.466797], [438.230164, 14034.061523], [438.335602, 2544994.25], [438.459045, 16644.46875]], "ms2_explained_intensity": 0.7552}, {"metadata": {"COMPOUND_NAME": "Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.336000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,24-27,30-31H,6,9-18H2,1-3H3/t19?,21?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426546", "EXTRACTSCAN": "1160", "SCANS": "49", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "49", "INCHIAUX": "RKOYRNIENHINPY-LHHUPAFNSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001r-3940100000-a54214c439a32448e155"}, "peaks": [[67.054832, 26737.976562], [69.273849, 10447.783203], [75.732162, 11436.547852], [79.054787, 65330.101562], [81.065514, 19457.611328], [81.070427, 729072.625], [81.075371, 23139.033203], [83.085716, 13841.007812], [91.054672, 57898.441406], [92.550636, 85598.898438], [93.070229, 132929.234375], [95.049248, 17606.880859], [95.085861, 128431.25], [97.101471, 30632.947266], [103.05439, 19373.333984], [105.07016, 111128.4375], [107.085808, 118756.460938], [109.101463, 88207.453125], [119.085388, 89555.78125], [121.039909, 14307.915039], [121.064819, 722726.25], [121.073624, 25324.871094], [121.101196, 93547.640625], [123.116951, 47385.214844], [131.085403, 48423.289062], [133.101028, 117706.070312], [135.116592, 97062.804688], [136.056305, 27311.435547], [138.066849, 12987.974609], [138.090988, 226590.8125], [145.101059, 98694.664062], [147.116608, 132889.359375], [149.132401, 115643.257812], [159.116455, 121645.445312], [161.132111, 133394.0], [163.147858, 41138.738281], [169.769928, 13341.058594], [171.116394, 14382.493164], [173.132019, 124944.554688], [175.147903, 120844.882812], [177.164124, 17609.638672], [185.13179, 24544.730469], [187.147827, 169926.90625], [189.163849, 99679.882812], [192.793671, 14003.275391], [199.148026, 33925.675781], [201.163773, 108855.164062], [203.179214, 34927.921875], [213.164062, 48802.160156], [215.178329, 57930.902344], [217.195282, 26910.275391], [220.19545, 12782.251953], [227.178696, 82668.085938], [255.210251, 17857.386719], [257.226471, 39029.859375], [281.628021, 12196.741211], [283.218201, 22172.769531], [283.241302, 1162644.375], [301.251556, 82980.179688], [311.958435, 14434.546875], [353.603973, 13410.726562], [438.335938, 684595.625]], "ms2_explained_intensity": 0.8547}, {"metadata": {"COMPOUND_NAME": "Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.336000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,24-27,30-31H,6,9-18H2,1-3H3/t19?,21?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:4395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426547", "EXTRACTSCAN": "1161", "SCANS": "50", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "50", "INCHIAUX": "RKOYRNIENHINPY-LHHUPAFNSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-1930300000-ae0038b51da52a516693"}, "peaks": [[51.470051, 3698.454102], [54.109989, 4385.584961], [56.666931, 4158.42627], [57.070572, 4483.533203], [67.054626, 5269.199707], [70.852654, 4753.147461], [81.070557, 26927.994141], [83.085808, 6033.086426], [88.09333, 5159.88916], [91.054398, 8544.443359], [92.548866, 15410.176758], [92.555107, 12342.274414], [93.070297, 12005.604492], [95.086197, 24873.826172], [96.089119, 7604.593262], [102.931824, 5445.524902], [105.070007, 35132.378906], [106.07341, 15085.073242], [107.085892, 29129.894531], [108.088966, 10407.894531], [109.101311, 14628.44043], [110.06015, 36170.210938], [111.063477, 10444.59082], [117.069763, 15118.569336], [119.08532, 18912.419922], [120.088623, 9594.037109], [121.039413, 11142.841797], [121.10067, 11408.667969], [123.116791, 14553.662109], [131.085251, 22765.712891], [132.088715, 13602.758789], [133.100815, 40578.011719], [134.10408, 23085.314453], [135.116257, 21062.039062], [136.119705, 7444.196777], [137.095856, 7250.162109], [138.065979, 11513.852539], [139.069321, 5674.964355], [143.085571, 9119.246094], [145.100845, 29949.966797], [146.104126, 16221.832031], [147.116623, 45252.410156], [148.119629, 29106.888672], [149.132858, 5800.272461], [157.10112, 11659.919922], [158.10434, 6612.85498], [159.116714, 30237.474609], [160.119919, 22655.863281], [161.132217, 21927.708984], [162.135559, 12354.00293], [163.147446, 11607.123047], [171.117264, 7076.347656], [173.132187, 15134.707031], [174.135406, 17462.462891], [175.148148, 6385.525879], [176.150711, 6123.060547], [178.56575, 7794.130859], [185.131622, 7241.762207], [186.135529, 7222.877441], [187.14769, 17194.226562], [187.283035, 5209.707031], [188.150513, 14989.867188], [189.16304, 6733.740234], [199.147522, 7306.259277], [200.152145, 14869.282227], [201.161835, 14973.136719], [202.166458, 7142.308105], [213.163101, 15963.243164], [214.167114, 23690.412109], [215.179001, 12041.014648], [216.182098, 12911.056641], [227.178848, 7745.449219], [228.130829, 5407.044434], [228.18187, 16630.623047], [255.208069, 8435.629883], [256.212616, 6224.264648], [271.242004, 5851.458008], [272.245911, 13753.694336], [281.519745, 5703.70166], [284.244263, 5734.96582], [297.256683, 25919.796875], [298.26001, 76183.382812], [306.114929, 5506.744141], [360.972992, 5764.697266], [380.011139, 5993.785156], [439.343109, 302473.71875]], "ms2_explained_intensity": 0.4438}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "424.356000", "EXACTMASS": "423.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H45NO/c1-20(30-18-15-21-7-5-4-6-8-21)25-11-12-26-24-10-9-22-19-23(31)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,20,22-27,30-31H,9-19H2,1-3H3/t20?,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426548", "EXTRACTSCAN": "1162", "SCANS": "51", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "51", "FORMULA": "C29H45NO", "INCHIAUX": "AFWFRPRMZGFFGS-MFAPMMRZSA-N", "SELFIES": "[C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-2910600000-caab8eb612248aff9583"}, "peaks": [[54.569889, 240149.09375], [55.05492, 741922.5625], [59.70694, 327100.84375], [67.054939, 2558968.5], [69.07045, 474077.1875], [79.054993, 1795744.25], [79.058907, 349275.84375], [81.070442, 8009845.5], [83.086021, 2534962.0], [89.330811, 312835.71875], [89.48394, 312985.75], [90.24044, 284781.125], [91.054573, 883687.0625], [92.548622, 824494.125], [92.554573, 785538.4375], [93.070221, 4011731.75], [95.049683, 322823.34375], [95.079727, 312717.8125], [95.085907, 11271095.0], [97.101486, 1035204.1875], [99.435959, 278834.96875], [103.054031, 405590.375], [105.044456, 268000.8125], [105.070129, 35145120.0], [105.07592, 332502.65625], [106.08725, 366475.15625], [107.079041, 608190.375], [107.085709, 7316900.0], [109.101433, 6999262.5], [119.08564, 3104170.5], [120.080566, 506091.0625], [121.101257, 7789237.0], [122.096451, 19347452.0], [122.103447, 352593.03125], [123.116997, 3752228.5], [124.074928, 702701.5625], [131.085754, 538200.3125], [133.101013, 3823273.5], [135.116669, 7559353.5], [135.856171, 302279.71875], [137.132599, 1526707.25], [145.100494, 774059.6875], [147.116455, 4177676.5], [149.132294, 12434817.0], [149.144241, 568603.0625], [151.148346, 425624.15625], [156.99025, 344991.9375], [159.116577, 730321.5625], [161.132294, 6720383.5], [163.147827, 6549843.0], [173.132507, 1088826.125], [175.147858, 9280970.0], [177.163239, 3155990.5], [187.147476, 662083.1875], [187.23764, 334387.0], [189.163513, 6685445.0], [201.163132, 904090.3125], [203.179092, 4401110.0], [215.179047, 1446747.375], [217.194183, 952638.9375], [229.195129, 1354772.75], [238.341736, 344618.0625], [243.210617, 726807.375], [259.241882, 1003293.9375], [285.256561, 6378572.0], [331.858246, 367503.71875], [424.356354, 117241288.0]], "ms2_explained_intensity": 0.6068}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "424.356000", "EXACTMASS": "423.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H45NO/c1-20(30-18-15-21-7-5-4-6-8-21)25-11-12-26-24-10-9-22-19-23(31)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,20,22-27,30-31H,9-19H2,1-3H3/t20?,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426549", "EXTRACTSCAN": "1163", "SCANS": "52", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "52", "FORMULA": "C29H45NO", "INCHIAUX": "AFWFRPRMZGFFGS-MFAPMMRZSA-N", "SELFIES": "[C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-2900800000-0ca560a137650924e8c6"}, "peaks": [[55.537201, 338606.9375], [64.556099, 346261.4375], [67.054817, 1803753.25], [69.070473, 707578.5], [79.054787, 2054090.5], [81.070427, 6945412.5], [83.085983, 1530756.625], [90.878479, 395980.71875], [92.548317, 803824.875], [92.554352, 1434063.75], [93.070236, 3909884.75], [95.08593, 9304475.0], [97.101692, 1088366.0], [105.059776, 498113.625], [105.070129, 26017608.0], [105.075668, 309725.5625], [107.085693, 5489070.0], [109.101402, 6010886.0], [112.953087, 396468.0], [119.085716, 2397187.5], [121.093109, 633443.125], [121.101227, 6993895.5], [122.096443, 15550842.0], [123.116821, 4705933.5], [133.100784, 2859215.0], [135.116592, 6952224.0], [137.132294, 1172255.125], [147.116669, 3069287.75], [149.132416, 9963755.0], [154.458145, 403880.46875], [159.11676, 678364.8125], [161.132309, 4864868.5], [163.147964, 5039754.5], [170.081635, 476959.59375], [173.134186, 458973.96875], [175.147797, 6946055.5], [177.163864, 1805763.75], [183.843964, 436452.59375], [186.394348, 425642.78125], [189.163666, 5238643.0], [203.178909, 3385068.5], [215.178741, 1342583.25], [217.194138, 541048.75], [229.194885, 840608.5], [243.210007, 791630.25], [259.242249, 972665.125], [285.257141, 5084392.5], [341.11261, 492852.21875], [386.112152, 470338.71875], [424.356354, 119391648.0]], "ms2_explained_intensity": 0.5516}, {"metadata": {"COMPOUND_NAME": "Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "412.331000", "EXACTMASS": "411.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,21-24,28H,4-14H2,1-3H3,(H,27,29)/t17?,18?,21-,22+,23-,24-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426550", "EXTRACTSCAN": "1164", "SCANS": "53", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "53", "INCHIAUX": "MYCOUTRMKWRCDW-TWRDUEKXSA-N", "FORMULA": "C26H41N3O", "SELFIES": "[C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-5920800000-57ee251da8c8c370dd37"}, "peaks": [[55.055012, 70332.796875], [60.953579, 69373.9375], [61.849258, 73456.3125], [64.903252, 64397.265625], [66.463676, 67842.414062], [67.054909, 185069.953125], [68.050247, 80095.023438], [69.07058, 86332.414062], [73.542503, 72376.554688], [79.054779, 211680.109375], [80.05806, 75765.898438], [81.070412, 2133388.0], [82.073807, 578438.9375], [83.060944, 979253.125], [83.086143, 134224.5625], [84.064087, 148451.828125], [91.054512, 126000.28125], [92.547157, 158189.75], [92.553482, 440303.21875], [93.07032, 546780.875], [94.073433, 146620.4375], [95.06076, 4842268.0], [95.065773, 63575.507812], [95.086014, 678905.25], [96.058228, 105965.429688], [96.064056, 1006734.25], [96.08905, 203119.75], [96.823708, 67469.164062], [102.671837, 73006.359375], [103.331917, 74590.53125], [105.070297, 444771.65625], [106.073219, 274788.0625], [107.085747, 527424.9375], [108.08905, 264630.15625], [109.101242, 360542.65625], [110.104446, 197604.59375], [112.08709, 8395365.0], [113.083893, 260356.109375], [113.090477, 1886058.125], [116.561867, 80056.929688], [119.085617, 429413.40625], [120.088943, 227611.609375], [121.10112, 471227.75], [122.104561, 234721.84375], [123.116913, 90386.132812], [124.120377, 137853.609375], [131.085251, 254123.625], [132.088577, 128791.484375], [133.101151, 533691.1875], [134.104324, 318556.8125], [135.11618, 448601.03125], [136.119995, 155437.859375], [140.327972, 75355.742188], [145.100845, 337900.03125], [146.104065, 282949.09375], [147.116486, 463997.21875], [148.120117, 357743.59375], [149.132065, 292230.15625], [150.135422, 194643.09375], [157.100677, 83805.304688], [159.116058, 486116.3125], [160.119965, 314682.46875], [161.107056, 135122.328125], [161.132233, 498088.78125], [162.135605, 345087.875], [163.147827, 181905.015625], [164.151382, 195674.25], [172.057175, 74721.5625], [173.132523, 381322.09375], [174.135529, 452233.09375], [175.147949, 290251.46875], [176.151535, 148935.71875], [187.147949, 363415.71875], [188.151657, 346511.96875], [189.163544, 189825.953125], [190.166534, 252148.421875], [199.147629, 105763.515625], [200.153427, 219202.03125], [201.162781, 225246.75], [202.166534, 303751.78125], [204.181915, 112722.085938], [214.167175, 161619.875], [216.182968, 209500.65625], [218.198181, 138753.265625], [223.564819, 83332.5], [227.179596, 204877.8125], [228.182953, 343670.78125], [242.197998, 132038.3125], [249.21463, 84014.484375], [283.241821, 835843.25], [284.24469, 2895165.0], [302.254547, 250460.703125], [331.281982, 400918.34375], [395.323151, 360836.09375], [413.334534, 21756154.0]], "ms2_explained_intensity": 0.4129}, {"metadata": {"COMPOUND_NAME": "Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "412.331000", "EXACTMASS": "411.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,21-24,28H,4-14H2,1-3H3,(H,27,29)/t17?,18?,21-,22+,23-,24-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426551", "EXTRACTSCAN": "1165", "SCANS": "54", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "54", "INCHIAUX": "MYCOUTRMKWRCDW-TWRDUEKXSA-N", "FORMULA": "C26H41N3O", "SELFIES": "[C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-2510900000-50de913c459682706b29"}, "peaks": [[59.038391, 3928.343994], [59.070511, 4802.496582], [60.09444, 4552.46875], [64.103012, 4655.430664], [67.054901, 5866.04541], [72.977898, 4573.303711], [76.148216, 4569.32666], [79.054764, 9759.007812], [81.070457, 69402.804688], [83.06086, 15192.415039], [91.054604, 8356.379883], [92.549889, 28343.044922], [93.070267, 21600.675781], [95.060753, 135637.59375], [95.066757, 8577.228516], [95.08577, 23790.751953], [105.070358, 33926.042969], [107.085564, 21827.666016], [109.10128, 26823.787109], [112.087097, 344580.21875], [112.093437, 4937.774902], [119.085426, 15228.859375], [121.101173, 28615.035156], [123.116898, 6400.916992], [123.232857, 4675.820312], [131.085251, 17098.052734], [133.101028, 22174.980469], [135.116409, 13390.548828], [145.101074, 14390.967773], [147.116638, 17423.986328], [149.132095, 7844.189941], [151.075241, 9746.310547], [157.100861, 7770.830566], [159.116501, 24204.152344], [159.549774, 5490.457031], [161.132263, 19132.162109], [163.148514, 8399.443359], [171.116409, 9642.494141], [173.132706, 12899.546875], [174.090881, 12225.305664], [175.147705, 13452.133789], [185.131866, 10064.674805], [186.113342, 5864.060059], [187.148254, 24413.513672], [189.164307, 5944.934082], [199.148178, 7468.149902], [201.163971, 12563.574219], [203.178925, 15691.337891], [213.16333, 9554.925781], [215.179321, 33882.328125], [217.194229, 14984.245117], [219.022903, 5338.688477], [227.179245, 22338.382812], [266.959351, 5525.052246], [279.603394, 6613.255371], [283.242676, 31751.777344], [383.979889, 5538.133789], [386.0755, 6033.210938], [412.188049, 11149.602539], [412.331268, 1309853.875], [412.845276, 5745.929199], [439.444855, 5414.068359], [459.491241, 5765.460938], [719.113892, 5973.710938]], "ms2_explained_intensity": 0.4463}, {"metadata": {"COMPOUND_NAME": "Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "412.332000", "EXACTMASS": "411.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,21-24,28H,4-14H2,1-3H3,(H,27,29)/t17?,18?,21-,22+,23-,24-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426552", "EXTRACTSCAN": "1166", "SCANS": "55", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "55", "INCHIAUX": "MYCOUTRMKWRCDW-TWRDUEKXSA-N", "FORMULA": "C26H41N3O", "SELFIES": "[C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-1300900000-47fcbd3d29ea93222cd1"}, "peaks": [[58.112999, 109227.484375], [59.300049, 109442.3125], [67.054977, 260107.765625], [68.788254, 110470.921875], [69.070663, 169535.296875], [70.508926, 111992.007812], [71.049942, 111442.382812], [74.404671, 103745.625], [79.054626, 181270.09375], [81.070389, 1309999.0], [83.060913, 4364446.5], [83.085983, 331772.15625], [85.065193, 234091.703125], [91.054466, 227667.75], [92.550728, 727523.9375], [93.070236, 791870.625], [95.060768, 12727351.0], [95.08596, 2032147.5], [103.081261, 251110.5625], [105.070183, 523901.4375], [107.085861, 1218528.0], [109.101463, 1401777.125], [110.071739, 165439.484375], [112.08709, 20325120.0], [114.231033, 117245.484375], [119.08551, 741860.9375], [121.101112, 1382800.25], [123.117149, 315938.4375], [131.085419, 497310.75], [133.100983, 1046336.125], [135.116669, 1418686.625], [137.095718, 341304.625], [143.085449, 156490.6875], [145.101135, 868613.3125], [147.116531, 1345834.0], [149.132248, 1363941.875], [151.111435, 441709.84375], [157.10083, 150895.6875], [159.116302, 963908.0625], [161.132095, 1432146.875], [163.147537, 1135211.125], [165.128632, 149559.75], [171.11647, 334866.53125], [173.13179, 1203056.125], [175.148041, 783881.8125], [177.164261, 277066.9375], [185.133347, 151680.53125], [187.148102, 573174.9375], [189.163528, 345980.3125], [191.142822, 214933.109375], [199.147354, 274363.84375], [201.163498, 1197770.0], [213.163513, 335296.1875], [215.178558, 261303.046875], [217.194519, 161704.53125], [227.178543, 650106.8125], [231.211853, 160712.296875], [241.195328, 154322.765625], [243.21138, 139779.75], [257.225739, 253930.34375], [283.241486, 2160635.25], [301.252319, 406369.8125], [312.146667, 153132.296875], [330.277985, 1808786.375], [410.31665, 279949.9375], [412.217529, 735724.0625], [412.33136, 112035120.0], [412.419922, 453726.625], [412.446533, 711153.75]], "ms2_explained_intensity": 0.3823}, {"metadata": {"COMPOUND_NAME": "Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "412.332000", "EXACTMASS": "411.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,21-24,28H,4-14H2,1-3H3,(H,27,29)/t17?,18?,21-,22+,23-,24-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:5288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426553", "EXTRACTSCAN": "1167", "SCANS": "56", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "56", "INCHIAUX": "MYCOUTRMKWRCDW-TWRDUEKXSA-N", "FORMULA": "C26H41N3O", "SELFIES": "[C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-3510900000-b9b498cfad17ea97d812"}, "peaks": [[62.133942, 3502.565674], [64.591957, 3792.344482], [80.335793, 4437.898926], [81.070061, 9347.900391], [83.857803, 4580.490234], [92.549622, 13889.987305], [92.555511, 9333.849609], [93.161057, 5012.23291], [95.060783, 33343.699219], [95.085533, 6185.664062], [107.085564, 5727.166504], [109.101021, 5355.427246], [110.06012, 16567.675781], [112.087067, 58240.582031], [121.101311, 5869.01709], [123.110947, 4747.489746], [131.085205, 4768.007324], [133.100861, 8012.707031], [145.101257, 5919.569336], [147.116486, 5411.95752], [149.133072, 5019.005859], [161.132156, 10962.96875], [173.132248, 6540.892578], [175.14801, 4728.476074], [201.162888, 4755.6875], [215.178925, 5350.567871], [237.110229, 5668.938477], [283.241669, 17676.238281], [381.667328, 5181.693359], [412.330658, 258210.703125], [718.044006, 7511.004883]], "ms2_explained_intensity": 0.4028}, {"metadata": {"COMPOUND_NAME": "Leucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "434.362000", "EXACTMASS": "433.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H47NO3/c1-16(2)14-24(25(30)31)28-17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-24,28-29H,6-15H2,1-5H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426554", "EXTRACTSCAN": "1168", "SCANS": "57", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "57", "FORMULA": "C27H47NO3", "INCHIAUX": "MLXKKLXNSZLKQP-VPOLNIDFSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-3910400000-b0645c9b54cba218c332"}, "peaks": [[50.071289, 42214.792969], [52.523232, 36974.492188], [59.110371, 39884.167969], [67.054832, 200720.484375], [69.070236, 60305.828125], [71.049461, 44332.285156], [72.818314, 49820.773438], [75.762718, 39826.023438], [79.054764, 168899.625], [81.070412, 937880.5625], [81.761101, 45210.449219], [83.085953, 217968.3125], [86.091713, 74092.296875], [86.096909, 1421736.25], [91.054779, 96272.367188], [92.552383, 395783.96875], [93.070213, 390357.28125], [95.085876, 1084901.125], [97.101662, 125455.148438], [105.070168, 306446.9375], [106.948631, 42416.242188], [107.085739, 763666.9375], [109.10125, 648894.0], [119.085587, 376363.0], [121.039062, 54270.609375], [121.10125, 815657.875], [123.116867, 438120.0], [131.085052, 55082.03125], [132.101746, 2346959.0], [132.11174, 112270.664062], [133.101074, 356761.375], [135.116714, 971777.375], [137.132233, 207315.796875], [147.11644, 542666.875], [149.132385, 1409477.125], [151.147369, 66060.351562], [157.010803, 52550.066406], [159.116165, 94990.109375], [161.132263, 581116.25], [163.147736, 781742.25], [163.160263, 87256.273438], [164.082031, 61237.574219], [173.133026, 106299.328125], [175.147766, 1054329.375], [177.163681, 353567.0], [187.147629, 98923.570312], [189.163391, 769120.25], [201.163925, 119420.734375], [203.179077, 579048.4375], [215.179047, 141305.640625], [217.194778, 100778.53125], [229.194885, 133242.140625], [259.242096, 249390.640625], [279.209991, 51593.027344], [283.586823, 52566.71875], [285.25705, 1403640.375], [299.234863, 51108.15625], [352.889832, 54658.8125], [388.358276, 71646.546875], [434.362152, 7073866.0]], "ms2_explained_intensity": 0.7165}, {"metadata": {"COMPOUND_NAME": "Taurine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "428.283000", "EXACTMASS": "427.276", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H41NO4S/c1-15(24-12-13-29(26,27)28)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-25H,4-14H2,1-3H3,(H,26,27,28)/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426555", "EXTRACTSCAN": "1169", "SCANS": "58", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "58", "FORMULA": "C23H41NO4S", "INCHIAUX": "VMTGUHVTWKWBJC-RUDQLBQFSA-N", "SELFIES": "[C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1500900000-073ee1f7a82e2fbf4216"}, "peaks": [[59.451309, 5378.658691], [65.752449, 6197.835938], [67.054939, 9784.81543], [77.433449, 5277.940918], [79.054863, 7565.527344], [80.815109, 5329.308594], [81.066803, 5742.900879], [81.070473, 64470.242188], [81.992554, 5376.609375], [83.013611, 5525.008301], [83.060913, 68831.945312], [83.086113, 13246.271484], [84.265121, 5235.628906], [87.578667, 5063.454102], [91.054581, 10056.740234], [92.551712, 24208.1875], [93.070534, 31307.675781], [95.06076, 344169.4375], [95.069633, 6521.110352], [95.08596, 51975.398438], [95.283272, 6199.313965], [105.069901, 26872.439453], [106.666054, 5108.828613], [107.085793, 45775.292969], [108.011383, 10982.914062], [109.101547, 46744.375], [110.059914, 17124.205078], [110.071083, 9147.418945], [111.135674, 5334.812988], [112.087097, 547332.625], [116.981018, 5108.004883], [118.049217, 5546.121094], [119.085564, 23285.902344], [121.10128, 52474.433594], [122.060127, 49605.425781], [123.117241, 27323.509766], [126.02198, 253743.5625], [128.081711, 6560.868164], [133.101288, 30989.982422], [135.11676, 60282.648438], [137.132385, 8364.142578], [144.068848, 6839.523926], [144.080597, 266164.625], [144.092087, 10452.637695], [145.100922, 8595.572266], [147.116821, 32791.945312], [149.132248, 86444.9375], [159.116928, 13803.067383], [161.131927, 50290.660156], [163.147766, 42355.871094], [163.159607, 6554.358887], [173.132828, 6705.06543], [174.091095, 18972.884766], [175.148041, 76855.8125], [177.163483, 21920.59375], [187.148056, 13578.669922], [189.163605, 54911.265625], [193.56842, 5647.166992], [201.163116, 8841.584961], [203.178741, 29791.009766], [208.075684, 8123.328125], [215.179733, 15078.183594], [217.193802, 5874.044434], [229.195282, 8856.113281], [283.24118, 48901.046875], [285.112762, 102770.867188], [285.256622, 90286.953125], [301.252655, 15747.138672], [346.271729, 6079.447754], [346.309479, 39826.53125], [348.288666, 19724.394531], [396.338684, 7622.084961], [410.307007, 40167.011719], [426.347412, 8294.923828], [428.187164, 7560.109375], [428.19986, 4048.932129], [428.237274, 12012.484375], [428.277771, 285999.09375], [428.362762, 3001744.75], [433.677582, 6822.999512], [583.129028, 6660.512207], [615.421631, 6086.347168]], "ms2_explained_intensity": 0.2631}, {"metadata": {"COMPOUND_NAME": "Taurine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "445.309000", "EXACTMASS": "427.276", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H41NO4S/c1-15(24-12-13-29(26,27)28)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-25H,4-14H2,1-3H3,(H,26,27,28)/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426556", "EXTRACTSCAN": "1170", "SCANS": "59", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "59", "FORMULA": "C23H41NO4S", "INCHIAUX": "VMTGUHVTWKWBJC-RUDQLBQFSA-N", "SELFIES": "[C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03fr-2910500000-c61ccc34229fd458cfdc"}, "peaks": [[52.440022, 4149.587402], [59.175411, 4338.605469], [61.851711, 5426.272461], [65.569473, 4367.224609], [67.054893, 9314.40625], [69.079643, 4477.374512], [69.912247, 4940.24707], [71.027328, 4514.359863], [78.888779, 4349.913574], [79.054657, 5521.69873], [79.842339, 4297.983887], [80.050003, 28083.597656], [81.070503, 49247.773438], [82.073624, 5631.116211], [83.086037, 16434.164062], [91.054672, 5401.265625], [92.550087, 32480.574219], [93.070236, 24256.029297], [95.081177, 5371.77002], [95.085999, 55282.660156], [96.089989, 11765.569336], [97.101387, 6483.33252], [105.070061, 14599.541016], [107.085747, 29746.875], [108.01133, 10513.797852], [108.044678, 63507.46875], [109.047531, 14435.092773], [109.101593, 39125.921875], [119.085381, 22219.117188], [121.101227, 50678.375], [123.116676, 24337.255859], [125.070961, 133050.078125], [126.021797, 161698.546875], [126.074463, 31141.267578], [133.100693, 26679.814453], [135.116852, 47316.46875], [137.132172, 10474.508789], [142.017075, 6861.709473], [144.080643, 30486.330078], [147.11676, 39429.964844], [149.132401, 95483.625], [161.13208, 41479.855469], [163.147751, 43387.886719], [174.09082, 26812.015625], [175.095337, 6724.577148], [175.147888, 78229.359375], [177.163422, 22368.912109], [182.951096, 5054.955566], [187.149841, 6247.526855], [189.163376, 74263.75], [201.162994, 7824.090332], [203.178452, 30805.767578], [215.17984, 16163.928711], [229.194504, 13865.142578], [261.582794, 6066.627441], [285.256897, 98616.820312], [286.260132, 18230.662109], [410.271301, 564217.0625], [427.292542, 7416.304199], [427.357361, 5712.177246], [428.223145, 8023.519043], [428.28183, 154381.875], [428.326782, 3637.866943], [445.357483, 20220.787109]], "ms2_explained_intensity": 0.9178}, {"metadata": {"COMPOUND_NAME": "Taurine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "445.309000", "EXACTMASS": "427.276", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H41NO4S/c1-15(24-12-13-29(26,27)28)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-25H,4-14H2,1-3H3,(H,26,27,28)/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426557", "EXTRACTSCAN": "1171", "SCANS": "60", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "60", "FORMULA": "C23H41NO4S", "INCHIAUX": "VMTGUHVTWKWBJC-RUDQLBQFSA-N", "SELFIES": "[C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1910500000-d8a82aa64be021881b69"}, "peaks": [[51.140751, 4568.999512], [51.69445, 4649.326172], [55.13134, 3949.44165], [67.054947, 8261.395508], [74.517769, 5422.367676], [74.838676, 4137.381348], [79.054733, 8184.583008], [80.049973, 24046.201172], [81.053757, 5259.741699], [81.070351, 40278.796875], [82.120972, 5072.378906], [83.086098, 10415.399414], [92.548866, 11752.600586], [92.554909, 7617.002441], [93.070282, 9109.936523], [95.085854, 54568.292969], [98.202637, 4581.400391], [100.316467, 5381.449219], [105.070061, 20828.730469], [105.73616, 4685.285156], [107.08577, 30088.722656], [108.011429, 12649.227539], [108.044502, 54481.128906], [109.047974, 18255.472656], [109.101387, 31779.484375], [110.060577, 6209.240234], [119.085693, 15359.772461], [121.10125, 37236.390625], [123.11692, 24536.15625], [125.070923, 102187.875], [126.021873, 200147.6875], [126.074387, 29967.318359], [133.100891, 19736.369141], [135.116516, 53292.871094], [136.554901, 5551.217285], [137.132233, 7989.858398], [144.080399, 25203.347656], [146.906876, 5541.016602], [147.116562, 27829.546875], [149.132446, 76099.070312], [161.132446, 31457.787109], [163.147446, 31829.904297], [174.090469, 8022.314453], [175.147751, 61195.65625], [177.163345, 12476.609375], [189.163589, 52249.203125], [201.16304, 5239.85791], [203.178894, 29729.947266], [215.179688, 10997.511719], [229.195038, 9223.176758], [243.210678, 6464.249512], [245.061371, 6044.308105], [259.24173, 6669.029297], [269.644989, 5831.464844], [285.257446, 84565.171875], [286.259918, 9056.761719], [299.912842, 5404.506348], [302.128448, 23613.914062], [408.909302, 7057.778809], [410.27179, 91625.609375], [428.281952, 421007.5625], [428.342865, 7241.395508], [445.203644, 22604.486328], [445.302094, 6606.831543], [445.358765, 20841.246094]], "ms2_explained_intensity": 0.8951}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426558", "EXTRACTSCAN": "1172", "SCANS": "61", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "61", "INCHIAUX": "XTYOEOCTEOKFGM-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-2910600000-e1c622728960135368b5"}, "peaks": [[54.37534, 78167.421875], [56.993328, 4670.352539], [60.05629, 12986.229492], [62.616169, 4774.921875], [67.50457, 5421.805664], [76.961151, 4624.212891], [77.12619, 4846.92627], [78.313667, 5010.536133], [79.054749, 8600.120117], [80.293556, 4518.958984], [81.070473, 32188.673828], [84.081299, 130019.445312], [85.065269, 24873.773438], [86.09697, 35444.082031], [90.491333, 5846.446289], [91.054672, 16942.539062], [92.549347, 34594.6875], [92.555611, 11615.797852], [93.070396, 20439.150391], [95.085831, 35858.601562], [105.070297, 39263.8125], [107.085922, 38457.714844], [109.075737, 6762.507812], [109.101479, 19688.496094], [111.091888, 9107.307617], [112.075768, 16667.162109], [117.069687, 13289.068359], [119.085587, 45451.792969], [121.10096, 42767.128906], [123.11692, 7656.969727], [126.102493, 51828.007812], [128.117996, 68315.0625], [129.102112, 12811.730469], [130.085876, 49679.710938], [131.085709, 34984.929688], [133.10083, 59655.601562], [135.116745, 23272.9375], [136.086899, 5962.376465], [143.085175, 10033.055664], [144.112961, 562258.6875], [145.100845, 37410.164062], [145.11084, 7021.637207], [145.144882, 24425.664062], [147.116501, 52493.734375], [149.095627, 7611.351074], [149.13237, 17850.832031], [151.111038, 6075.292969], [154.097366, 21917.707031], [154.609695, 5923.503906], [155.08107, 9793.665039], [157.100937, 17164.140625], [159.116592, 72540.703125], [159.874878, 5800.885254], [161.132187, 30090.617188], [163.148376, 13927.769531], [171.117432, 11383.610352], [172.107559, 99799.804688], [173.132156, 58447.082031], [174.091553, 12111.253906], [175.147903, 18942.619141], [177.164001, 6964.911133], [185.132492, 22006.925781], [186.140121, 7214.306152], [187.148026, 36949.902344], [188.12645, 16591.353516], [189.13446, 235335.0], [189.161819, 11281.829102], [199.148041, 18038.492188], [200.156036, 15529.083008], [201.163605, 14189.94043], [203.179535, 7750.269043], [213.162888, 38197.210938], [215.178146, 14269.114258], [217.10881, 6182.128906], [227.179108, 47294.25], [283.241821, 79574.421875], [343.97287, 5864.663574], [386.337708, 7208.265137], [387.165619, 6179.652344], [445.390228, 28864.357422], [472.353516, 12167.147461], [489.378876, 1459305.25]], "ms2_explained_intensity": 0.606}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426559", "EXTRACTSCAN": "1173", "SCANS": "62", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "62", "INCHIAUX": "XTYOEOCTEOKFGM-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-0400900000-6cc2c9498aa333c2997e"}, "peaks": [[81.070259, 21550.894531], [84.081299, 198448.375], [85.065132, 15093.147461], [86.096962, 63774.726562], [91.05468, 6924.381836], [92.548553, 10861.47168], [92.554428, 15161.358398], [93.070061, 11035.755859], [95.085831, 28173.234375], [102.091743, 9207.139648], [105.069969, 18214.378906], [106.065117, 27167.097656], [107.085716, 18110.710938], [109.101433, 24248.158203], [111.091766, 18809.316406], [112.07592, 28070.90625], [113.019241, 5710.83252], [114.037521, 13065.444336], [116.052872, 16806.992188], [119.085571, 9615.723633], [121.101219, 22553.353516], [122.341873, 6923.958984], [123.116814, 12620.37793], [126.102448, 62121.621094], [127.086662, 8478.816406], [128.118011, 109661.335938], [129.101898, 24254.240234], [130.08609, 72256.40625], [131.084671, 7914.050293], [133.101349, 16671.761719], [135.116699, 34518.242188], [136.086197, 10243.782227], [144.08078, 16823.693359], [144.1129, 662664.75], [145.100967, 13841.771484], [145.144348, 15002.84668], [147.116577, 32588.072266], [149.132263, 23428.111328], [151.111374, 8509.271484], [154.097321, 21104.185547], [155.080719, 9317.736328], [159.116745, 23384.958984], [160.042374, 30130.210938], [161.132126, 27982.759766], [163.147858, 21481.089844], [172.095566, 11396.421875], [172.107971, 111710.578125], [173.07103, 11792.219727], [173.132431, 26517.378906], [174.057968, 9780.936523], [174.090652, 36379.464844], [175.085602, 31674.253906], [175.14798, 19043.310547], [186.090561, 12092.818359], [187.14801, 23298.861328], [189.134216, 134116.953125], [189.162247, 13243.639648], [191.082794, 9947.754883], [201.064911, 12061.857422], [201.1633, 34381.566406], [203.117416, 54795.242188], [213.164383, 7398.92627], [215.117447, 27101.800781], [220.201767, 7421.856445], [227.178864, 14359.643555], [249.645004, 5709.087402], [253.103653, 6124.524902], [283.241791, 54738.121094], [289.100372, 20933.947266], [301.251373, 11554.314453], [324.135468, 10635.897461], [336.208008, 12500.260742], [378.198059, 7872.858398], [386.34201, 41922.8125], [428.362915, 13601.751953], [429.346558, 32498.931641], [430.331726, 28153.490234], [445.389435, 64118.960938], [471.367065, 12126.072266], [472.351074, 33799.523438], [489.233276, 24218.945312], [489.378632, 3430084.75], [489.49176, 14676.682617], [489.527039, 24103.853516], [949.713562, 7375.782227]], "ms2_explained_intensity": 0.4269}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.381000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426560", "EXTRACTSCAN": "1174", "SCANS": "63", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "63", "INCHIAUX": "XTYOEOCTEOKFGM-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00dr-2900800000-6357996fd90e9f7b2a3b"}, "peaks": [[52.3741, 15384.942383], [54.372749, 4594.759766], [54.37516, 11453.588867], [55.81356, 4622.105957], [57.725349, 4452.519043], [68.024628, 4258.243652], [72.41848, 4700.939453], [75.663727, 4839.635742], [79.054512, 9027.154297], [79.731934, 4875.730957], [81.070168, 7141.166992], [84.081322, 48110.757812], [86.096992, 9024.197266], [92.54995, 25827.705078], [92.556129, 9754.882812], [93.070267, 11038.976562], [105.070183, 29164.492188], [106.065399, 6043.091797], [107.085701, 7372.003418], [109.101837, 11624.535156], [112.112228, 7995.155762], [119.085457, 9448.172852], [126.102531, 16966.019531], [128.118011, 20582.121094], [130.086121, 16481.900391], [131.085312, 13280.30957], [131.432358, 4888.253906], [133.100861, 16218.880859], [135.116272, 11116.212891], [143.084656, 5872.775879], [144.080872, 6674.957031], [144.112976, 161707.609375], [145.100723, 12326.472656], [145.144806, 6619.450195], [147.11647, 13186.277344], [151.112732, 6036.684082], [154.098145, 7719.155273], [159.116394, 16255.688477], [161.132538, 9054.944336], [172.107559, 32636.628906], [173.132294, 13470.09082], [174.090546, 11138.356445], [175.148056, 7121.80127], [187.148254, 9308.470703], [189.13446, 62866.632812], [201.163254, 5340.094727], [213.164429, 7046.838867], [227.178253, 8738.251953], [283.241791, 11384.132812], [427.379272, 11293.254883], [471.368347, 297073.28125], [489.258453, 10778.708984], [489.378845, 232356.59375]], "ms2_explained_intensity": 0.7428}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.380000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426561", "EXTRACTSCAN": "1175", "SCANS": "64", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "64", "INCHIAUX": "XTYOEOCTEOKFGM-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-1500900000-96d47d53e42966aab7d9"}, "peaks": [[68.564133, 4601.635742], [71.72934, 5586.42627], [81.216362, 4927.672852], [84.081299, 23286.447266], [85.065437, 6646.296387], [92.550461, 35845.691406], [105.070023, 12155.169922], [107.08577, 7543.768555], [112.075256, 5808.220703], [113.675919, 5575.291992], [119.085342, 6095.217773], [126.102661, 11337.492188], [128.118164, 11704.413086], [130.086273, 12386.78418], [131.085541, 6130.431641], [133.101135, 9348.513672], [137.468597, 6179.963867], [144.112961, 94801.03125], [145.100677, 8408.728516], [147.117294, 9865.512695], [149.131821, 7623.595703], [172.107712, 17688.371094], [173.132263, 7818.799316], [189.134293, 67228.304688], [227.178253, 9669.803711], [254.202087, 6146.272949], [283.241943, 14274.012695], [291.357147, 5965.270996], [311.372986, 5931.64502], [430.476898, 6380.75], [445.388214, 9782.969727], [489.304901, 12230.383789], [489.378845, 471676.1875], [493.590393, 6138.148438], [516.578064, 5693.658691], [719.059509, 7744.411133], [744.986755, 6211.67627], [894.349548, 5953.621582]], "ms2_explained_intensity": 0.38}, {"metadata": {"COMPOUND_NAME": "homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.396000", "EXACTMASS": "490.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C28H50N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426562", "EXTRACTSCAN": "1176", "SCANS": "65", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "65", "INCHIAUX": "LBAIVCYNFUEOIO-MKSSDFCRSA-N", "FORMULA": "C28H50N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-0006-1600900000-f0b6e30db858e6d54b5c"}, "peaks": [[70.479736, 5325.259766], [79.054848, 7277.772461], [81.070267, 25467.197266], [81.074387, 5035.23877], [84.081306, 142397.515625], [85.065147, 12367.418945], [86.096764, 37454.773438], [87.026413, 6555.992676], [91.054497, 9575.521484], [92.552139, 23380.492188], [93.070183, 20247.236328], [95.085861, 31818.089844], [102.788307, 5156.964844], [103.727287, 6445.868652], [105.070068, 10599.374023], [106.065407, 73753.648438], [107.069023, 9717.475586], [107.08567, 17740.576172], [107.431671, 4967.622559], [109.101768, 27642.421875], [111.091881, 9465.461914], [112.075729, 15876.727539], [114.037277, 34935.0], [118.065651, 8362.201172], [119.085518, 12665.637695], [121.101357, 23963.605469], [123.116852, 12370.40332], [126.102539, 49707.515625], [127.086761, 9464.855469], [128.11821, 78232.210938], [129.102127, 24266.996094], [130.085938, 45600.726562], [133.101181, 14348.84082], [135.116882, 26380.818359], [144.081528, 9243.748047], [144.112915, 466436.875], [146.060181, 11189.553711], [147.116226, 13884.154297], [149.107681, 11209.90332], [149.132294, 33467.726562], [154.097198, 22131.789062], [160.042297, 98207.484375], [160.076263, 6460.784668], [161.045807, 16682.207031], [161.132217, 19106.544922], [163.087601, 6715.560547], [163.147751, 21552.589844], [172.107559, 83438.34375], [173.070831, 16706.578125], [174.056625, 5891.92041], [175.147324, 41246.253906], [176.117035, 10248.857422], [177.163437, 8958.082031], [189.134598, 35022.648438], [189.163452, 14191.483398], [189.990906, 5775.531738], [194.129318, 12442.953125], [201.065277, 15031.007812], [203.179535, 16830.4375], [215.178986, 6328.95752], [217.259506, 5559.562988], [256.024017, 6787.44873], [259.071228, 6748.901855], [269.782257, 5764.624512], [279.115082, 9377.286133], [282.163605, 8931.448242], [285.25705, 31710.697266], [289.525177, 6301.083984], [307.111633, 6531.153809], [333.08847, 16871.347656], [334.094299, 9180.258789], [348.135345, 6913.91748], [388.356781, 41108.03125], [430.378143, 8861.166016], [431.362396, 28284.546875], [432.346893, 16140.991211], [447.403564, 42753.710938], [449.369263, 7773.639648], [462.908386, 6990.956543], [474.367554, 20695.216797], [491.242035, 18992.732422], [491.394348, 1963678.5]], "ms2_explained_intensity": 0.4651}, {"metadata": {"COMPOUND_NAME": "homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.395000", "EXACTMASS": "490.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C28H50N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426563", "EXTRACTSCAN": "1177", "SCANS": "66", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "66", "INCHIAUX": "LBAIVCYNFUEOIO-MKSSDFCRSA-N", "FORMULA": "C28H50N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-0006-3900800000-bb167e02d7007e95aafc"}, "peaks": [[54.596409, 24593.474609], [54.599281, 268363.0625], [55.054989, 12429.138672], [60.056332, 33247.675781], [60.64814, 10679.507812], [67.054848, 38119.464844], [69.070503, 22545.746094], [71.687393, 11317.708008], [79.054482, 32034.589844], [79.059113, 10347.444336], [81.070412, 103970.90625], [83.085823, 35198.246094], [84.076233, 28054.884766], [84.081329, 689570.3125], [85.065292, 84287.78125], [86.096939, 224107.796875], [91.054527, 23405.466797], [91.617439, 11025.557617], [92.550888, 70760.453125], [93.070396, 68940.210938], [95.085968, 191482.3125], [97.075974, 11805.417969], [102.091591, 33419.910156], [105.070084, 44269.417969], [107.086052, 89131.320312], [109.077057, 12671.530273], [109.101532, 101678.976562], [111.091789, 64122.777344], [112.075859, 74158.765625], [119.085777, 47313.183594], [121.101196, 120417.421875], [122.846573, 25409.923828], [123.116859, 51508.292969], [126.102493, 237563.515625], [127.086319, 44155.316406], [128.118134, 353058.96875], [129.10199, 96422.007812], [130.086151, 282816.6875], [133.100998, 51789.386719], [135.116776, 108452.3125], [136.086914, 27744.90625], [137.131836, 13525.569336], [144.08107, 24694.435547], [144.112991, 1967919.75], [145.116943, 15236.275391], [145.144516, 45824.445312], [147.116348, 60061.414062], [149.132126, 138221.96875], [154.096893, 67490.492188], [155.081467, 36066.972656], [156.270813, 11360.507812], [160.042694, 36944.117188], [161.04213, 11779.03125], [161.131973, 68626.335938], [163.147903, 83260.765625], [172.095596, 9532.051758], [172.107697, 438762.5625], [172.12265, 17972.087891], [174.091171, 36298.570312], [175.147598, 119211.578125], [177.163254, 32053.431641], [187.148453, 17464.386719], [189.134491, 318788.84375], [189.161896, 77800.71875], [201.163193, 11632.246094], [203.17897, 43197.191406], [212.58374, 13709.155273], [231.077438, 14153.257812], [254.450195, 13993.683594], [262.171204, 14825.927734], [276.721741, 12478.277344], [285.256714, 70643.914062], [349.726013, 12705.864258], [388.355682, 56375.03125], [413.347656, 14959.442383], [430.377167, 17721.460938], [431.362396, 52019.226562], [432.344727, 19449.660156], [441.488739, 14224.96582], [447.404083, 140594.484375], [449.372681, 16928.222656], [453.159332, 13640.347656], [455.379242, 19742.984375], [473.378967, 15200.233398], [474.36853, 49324.859375], [491.248901, 29296.728516], [491.394531, 5101317.5]], "ms2_explained_intensity": 0.5601}, {"metadata": {"COMPOUND_NAME": "homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.395000", "EXACTMASS": "490.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C28H50N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426564", "EXTRACTSCAN": "1178", "SCANS": "67", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "67", "INCHIAUX": "LBAIVCYNFUEOIO-MKSSDFCRSA-N", "FORMULA": "C28H50N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-0006-2800900000-51a609e1782677d5bde3"}, "peaks": [[54.599251, 80063.109375], [55.404819, 4658.694824], [60.056271, 14834.939453], [60.265228, 5665.876465], [67.054916, 15371.637695], [73.315689, 6318.008301], [81.070381, 35639.476562], [83.085983, 9113.536133], [84.081322, 171167.234375], [85.064987, 22096.580078], [86.096909, 74096.34375], [92.548759, 20366.263672], [92.555107, 16881.007812], [93.070442, 34843.628906], [95.085823, 53130.105469], [101.483566, 6104.474121], [105.069832, 23327.175781], [107.085709, 36338.78125], [109.101479, 31578.292969], [110.54966, 6326.214844], [111.091621, 17432.535156], [112.075653, 22494.482422], [114.037163, 7872.666504], [114.721237, 6407.705566], [119.085609, 12352.902344], [121.101341, 43280.152344], [123.11673, 10275.469727], [126.102524, 56473.429688], [127.086327, 11540.140625], [128.117981, 92830.90625], [129.101791, 20264.039062], [130.086334, 57689.40625], [133.100983, 26047.109375], [135.11676, 37429.367188], [137.13179, 7890.498047], [144.080597, 25195.214844], [144.1129, 504618.25], [147.116333, 12714.850586], [149.132141, 50280.3125], [154.097321, 11700.476562], [159.067535, 30364.949219], [160.042068, 9331.304688], [161.131989, 22014.474609], [163.147552, 32462.255859], [172.107544, 89742.046875], [172.121078, 9682.456055], [174.090744, 101257.125], [174.104065, 9311.727539], [175.147751, 36747.761719], [176.361389, 6444.439941], [177.163391, 12112.151367], [189.134003, 60782.507812], [189.163193, 23900.640625], [203.179382, 14379.237305], [231.07666, 26199.009766], [245.090408, 10296.283203], [259.107086, 66170.28125], [285.258087, 19806.40625], [318.122742, 22950.675781], [348.133972, 38963.484375], [388.357819, 24033.421875], [413.351288, 14128.341797], [431.362762, 21492.576172], [432.189362, 60798.292969], [432.343781, 13106.052734], [436.611053, 6783.952148], [447.40567, 36084.378906], [474.37027, 13222.600586], [491.250427, 43117.09375], [491.394287, 1491456.0]], "ms2_explained_intensity": 0.5556}, {"metadata": {"COMPOUND_NAME": "GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.315000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3/c1-16(26-14-4-5-23(28)29)20-8-9-21-19-7-6-17-15-18(27)10-12-24(17,2)22(19)11-13-25(20,21)3/h16-17,19-22,26H,4-15H2,1-3H3,(H,28,29)/t16?,17?,19-,20+,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426565", "EXTRACTSCAN": "1179", "SCANS": "68", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "68", "INCHIAUX": "VIDBCEDIXHPEDW-AKXFFNFOSA-N", "FORMULA": "C25H41NO3", "SELFIES": "[C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0ue9-2930400000-ddba7c75e391d7dfbd8f"}, "peaks": [[55.055019, 30367.011719], [63.08643, 11889.115234], [67.054893, 34877.3125], [69.034157, 14780.661133], [69.070778, 16898.841797], [79.054878, 61897.109375], [81.06562, 14699.026367], [81.070427, 622645.0625], [83.085907, 23664.689453], [86.060417, 70824.289062], [86.694649, 10544.62793], [87.044563, 111398.242188], [91.054619, 62073.933594], [92.554367, 32932.523438], [93.070343, 141695.15625], [95.085876, 188017.328125], [96.312469, 12700.207031], [96.559219, 13829.71875], [97.101547, 21431.228516], [98.737167, 13402.759766], [104.070801, 368591.75], [105.069969, 206391.4375], [107.085747, 189954.65625], [109.101334, 175273.171875], [116.099586, 11263.646484], [117.069633, 57453.714844], [117.830032, 12334.972656], [119.085663, 174004.0], [121.101196, 206222.015625], [122.80014, 12878.068359], [123.081451, 15234.37793], [123.116814, 59210.890625], [124.74736, 12970.568359], [129.070343, 21431.390625], [131.085403, 116207.835938], [133.101013, 294775.84375], [135.116684, 149373.75], [135.126541, 19165.791016], [143.085541, 42030.730469], [144.080841, 17133.546875], [145.100891, 188704.0625], [147.116592, 346169.8125], [147.128357, 18062.441406], [149.095947, 17842.496094], [149.132248, 177147.78125], [149.143173, 19563.310547], [151.111359, 24537.824219], [151.147568, 12514.954102], [152.710663, 11330.958984], [157.100861, 49046.898438], [159.116516, 325028.6875], [159.126999, 8125.953125], [161.132202, 253721.671875], [163.14801, 158930.796875], [163.212128, 12787.916016], [163.45372, 13434.748047], [165.163895, 25016.4375], [171.116852, 51817.792969], [173.132156, 293748.0], [174.091476, 17098.892578], [175.147812, 168630.15625], [177.163391, 34053.933594], [185.132141, 90231.9375], [186.14151, 15966.176758], [187.147705, 215639.390625], [189.163574, 75369.085938], [191.178619, 13715.235352], [199.147522, 97371.414062], [200.155716, 50725.292969], [201.1633, 129445.476562], [203.179001, 79283.625], [213.163162, 170608.734375], [215.177994, 59171.355469], [217.195023, 36730.417969], [227.178558, 161630.140625], [228.185349, 13771.020508], [241.19545, 31806.220703], [255.211121, 14736.900391], [257.225922, 38418.140625], [283.217987, 27647.46875], [283.241272, 1317595.0], [301.251862, 108133.53125], [387.342468, 36651.3125], [404.315216, 2274522.75], [404.367706, 148036.0]], "ms2_explained_intensity": 0.7483}, {"metadata": {"COMPOUND_NAME": "GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.315000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3/c1-16(26-14-4-5-23(28)29)20-8-9-21-19-7-6-17-15-18(27)10-12-24(17,2)22(19)11-13-25(20,21)3/h16-17,19-22,26H,4-15H2,1-3H3,(H,28,29)/t16?,17?,19-,20+,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426566", "EXTRACTSCAN": "1180", "SCANS": "69", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "69", "INCHIAUX": "VIDBCEDIXHPEDW-AKXFFNFOSA-N", "FORMULA": "C25H41NO3", "SELFIES": "[C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0ue9-4950500000-ff29c7cedf433bbd5120"}, "peaks": [[54.507729, 12888.411133], [59.287811, 14610.859375], [62.902649, 15610.941406], [67.054832, 59005.398438], [69.033997, 29077.287109], [69.070396, 13836.078125], [79.054649, 78029.273438], [81.065567, 33138.84375], [81.07045, 1008853.75], [81.074547, 15143.289062], [81.075363, 21212.054688], [83.085999, 35222.34375], [85.064934, 17590.447266], [86.060547, 117811.992188], [87.044601, 185386.40625], [90.871193, 13684.632812], [91.054703, 47789.839844], [92.550774, 105484.734375], [93.070251, 173073.296875], [95.085953, 284613.71875], [97.101387, 32654.341797], [104.064278, 28993.164062], [104.070923, 465643.125], [105.070023, 161258.5], [107.085747, 213328.84375], [109.101387, 239521.9375], [113.976471, 15947.378906], [115.414619, 15196.0], [117.070267, 27125.388672], [118.296783, 15544.792969], [119.085716, 162570.96875], [121.101242, 212245.796875], [123.117233, 91746.875], [131.085205, 86592.976562], [133.101151, 164816.828125], [135.116516, 204097.515625], [137.095825, 30919.859375], [144.080795, 17273.382812], [145.101044, 175578.15625], [147.11673, 265982.34375], [149.132095, 212855.71875], [151.111786, 30964.585938], [157.101135, 39547.445312], [159.116714, 245681.40625], [161.132248, 214765.203125], [163.147949, 150679.5625], [165.127304, 23408.371094], [171.115952, 28496.826172], [173.132141, 240339.9375], [175.147919, 199351.3125], [177.163177, 55883.023438], [185.132126, 32926.128906], [187.147781, 265096.0], [189.163376, 180900.0], [191.14296, 22851.84375], [199.147491, 52642.109375], [201.163422, 186319.1875], [203.179108, 55467.128906], [213.163254, 77903.226562], [215.179413, 88615.070312], [217.194687, 52140.269531], [219.173355, 19946.912109], [226.552063, 17551.689453], [227.178619, 120169.960938], [231.302261, 16558.238281], [241.193054, 40965.625], [243.208801, 21145.603516], [255.208511, 21379.34375], [257.225433, 82013.5625], [283.241333, 1948701.125], [301.251801, 193094.375], [404.202301, 41401.320312], [404.314941, 2876360.5]], "ms2_explained_intensity": 0.7447}, {"metadata": {"COMPOUND_NAME": "GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.314000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3/c1-16(26-14-4-5-23(28)29)20-8-9-21-19-7-6-17-15-18(27)10-12-24(17,2)22(19)11-13-25(20,21)3/h16-17,19-22,26H,4-15H2,1-3H3,(H,28,29)/t16?,17?,19-,20+,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426567", "EXTRACTSCAN": "1181", "SCANS": "70", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "70", "INCHIAUX": "VIDBCEDIXHPEDW-AKXFFNFOSA-N", "FORMULA": "C25H41NO3", "SELFIES": "[C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udi-1930400000-6b277afa80c1ad8a4494"}, "peaks": [[55.054951, 10589.541016], [67.054901, 40939.496094], [69.034149, 8034.231445], [69.070381, 14669.587891], [69.835587, 5113.413086], [71.773933, 5390.030762], [79.05471, 27384.5625], [81.070396, 130827.460938], [83.086098, 11227.503906], [85.961273, 5099.696777], [86.060593, 53624.128906], [87.039597, 6525.977539], [87.044533, 89636.398438], [91.054619, 58839.179688], [92.548553, 11810.419922], [92.554466, 15793.643555], [93.07032, 105043.148438], [95.085938, 137582.390625], [95.092033, 4387.966797], [97.101334, 14812.458984], [100.886017, 5314.42041], [101.077393, 7260.531738], [104.070831, 274496.5625], [104.077873, 12310.239258], [105.063072, 8761.674805], [105.070122, 162669.0625], [107.085739, 144426.0], [107.092796, 3912.600342], [109.10125, 113215.414062], [117.070084, 44048.804688], [119.085518, 175627.28125], [121.101242, 128903.757812], [123.08065, 7146.69043], [123.116814, 40231.878906], [129.069534, 16695.951172], [130.064789, 7803.84082], [131.085342, 125467.296875], [133.100906, 240093.359375], [135.116714, 86702.054688], [137.096008, 7293.663086], [137.131927, 13682.548828], [143.074005, 10268.28125], [143.085403, 39380.277344], [144.080719, 51391.535156], [144.091553, 9758.425781], [145.100952, 131052.070312], [147.116562, 243599.78125], [147.128372, 11039.331055], [149.096039, 30005.050781], [149.132278, 109244.171875], [150.363617, 5725.817871], [151.111359, 25818.853516], [151.147629, 11276.947266], [157.101028, 60365.199219], [158.108841, 8824.980469], [159.10318, 14508.138672], [159.116531, 300052.71875], [161.095337, 10928.232422], [161.118515, 11036.500977], [161.132019, 145958.453125], [161.14502, 10138.446289], [163.14772, 100880.210938], [165.163422, 13468.445312], [171.116272, 47622.023438], [172.124283, 6641.831543], [173.132095, 247213.5625], [174.090973, 53674.605469], [175.147751, 98556.6875], [177.127609, 10894.084961], [177.163696, 23083.203125], [180.844971, 6073.626465], [185.13179, 81142.109375], [186.140076, 14174.317383], [187.083832, 7719.048828], [187.14769, 162047.96875], [189.163452, 34381.832031], [197.131546, 9345.771484], [198.139771, 6371.806641], [199.14772, 90992.632812], [200.155319, 58924.191406], [201.163315, 92191.3125], [203.179413, 34651.101562], [204.456024, 5723.236816], [213.163132, 132818.203125], [214.170975, 10187.361328], [215.178894, 76755.984375], [217.194443, 8904.641602], [227.156342, 9505.414062], [227.178925, 229640.84375], [228.187332, 7155.213379], [231.173904, 7372.134766], [241.194397, 20348.552734], [243.210831, 7693.014648], [251.983582, 6057.663086], [254.202271, 8989.849609], [255.209122, 9269.776367], [257.224731, 11810.924805], [273.257019, 5752.947266], [283.208313, 12898.451172], [283.241302, 580279.5], [301.252289, 23930.753906], [316.866974, 6705.647461], [338.020355, 5985.401367], [387.180908, 7771.789062], [404.200439, 34662.578125], [404.31488, 1803102.25]], "ms2_explained_intensity": 0.7387}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.363000", "EXACTMASS": "490.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)C(CC[C@H]5[C@@H]6CC[C@H](C(C)=O)[C@@]6(C)CC[C@@H]54)C3)c2c1", "INCHI": "InChI=1S/C32H46N2O2/c1-20(35)27-8-9-28-25-7-5-22-17-23(11-14-31(22,2)29(25)12-15-32(27,28)3)33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30/h6,10,18-19,22-23,25,27-29,33-34H,5,7-9,11-17H2,1-4H3/t22?,23?,25-,27+,28-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426568", "EXTRACTSCAN": "1182", "SCANS": "71", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "71", "INCHIAUX": "ISSVXUIFCXVJGD-BVZYRUQQSA-N", "FORMULA": "C32H46N2O2", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][#C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C]", "SPLASH": "splash10-00dl-0900200000-4c276463118ed2a0eae2"}, "peaks": [[54.5956, 6826.939453], [68.435898, 5607.339355], [69.0812, 4601.077148], [81.070549, 11467.273438], [91.054657, 5766.870117], [92.553322, 22203.09375], [93.070229, 5308.696289], [105.069992, 10995.165039], [107.085739, 9115.103516], [113.206253, 4966.135742], [117.069946, 7171.335938], [119.086067, 5435.290039], [121.101418, 12311.709961], [130.065674, 7434.848633], [131.085983, 6506.405273], [133.101242, 12791.25293], [143.073196, 8935.742188], [144.080582, 104871.351562], [144.091141, 9851.69043], [144.112732, 13169.089844], [145.100876, 7227.380859], [147.116882, 6432.255371], [149.132492, 6478.803711], [151.075836, 17813.855469], [159.068008, 23145.355469], [159.11705, 9748.269531], [161.132462, 12438.776367], [163.148407, 8443.351562], [173.131973, 11708.486328], [174.091064, 269507.375], [175.14682, 7522.776367], [191.116959, 8006.904297], [201.163574, 5712.307129], [244.199249, 5309.600098], [247.519348, 6400.261719], [264.451172, 5399.277832], [283.241913, 38696.480469], [330.277405, 27226.902344], [459.337585, 11267.202148], [473.350983, 34106.175781], [491.358948, 113970.171875]], "ms2_explained_intensity": 0.7825}, {"metadata": {"COMPOUND_NAME": "homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.396000", "EXACTMASS": "490.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,32-33H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426569", "EXTRACTSCAN": "1183", "SCANS": "72", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "72", "INCHIAUX": "IWJKOWALCPNKIZ-MKSSDFCRSA-N", "FORMULA": "C28H50N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-1600900000-f0b6e30db858e6d54b5c"}, "peaks": [[70.479736, 5325.259766], [79.054848, 7277.772461], [81.070267, 25467.197266], [81.074387, 5035.23877], [84.081306, 142397.515625], [85.065147, 12367.418945], [86.096764, 37454.773438], [87.026413, 6555.992676], [91.054497, 9575.521484], [92.552139, 23380.492188], [93.070183, 20247.236328], [95.085861, 31818.089844], [102.788307, 5156.964844], [103.727287, 6445.868652], [105.070068, 10599.374023], [106.065407, 73753.648438], [107.069023, 9717.475586], [107.08567, 17740.576172], [107.431671, 4967.622559], [109.101768, 27642.421875], [111.091881, 9465.461914], [112.075729, 15876.727539], [114.037277, 34935.0], [118.065651, 8362.201172], [119.085518, 12665.637695], [121.101357, 23963.605469], [123.116852, 12370.40332], [126.102539, 49707.515625], [127.086761, 9464.855469], [128.11821, 78232.210938], [129.102127, 24266.996094], [130.085938, 45600.726562], [133.101181, 14348.84082], [135.116882, 26380.818359], [144.081528, 9243.748047], [144.112915, 466436.875], [146.060181, 11189.553711], [147.116226, 13884.154297], [149.107681, 11209.90332], [149.132294, 33467.726562], [154.097198, 22131.789062], [160.042297, 98207.484375], [160.076263, 6460.784668], [161.045807, 16682.207031], [161.132217, 19106.544922], [163.087601, 6715.560547], [163.147751, 21552.589844], [172.107559, 83438.34375], [173.070831, 16706.578125], [174.056625, 5891.92041], [175.147324, 41246.253906], [176.117035, 10248.857422], [177.163437, 8958.082031], [189.134598, 35022.648438], [189.163452, 14191.483398], [189.990906, 5775.531738], [194.129318, 12442.953125], [201.065277, 15031.007812], [203.179535, 16830.4375], [215.178986, 6328.95752], [217.259506, 5559.562988], [256.024017, 6787.44873], [259.071228, 6748.901855], [269.782257, 5764.624512], [279.115082, 9377.286133], [282.163605, 8931.448242], [285.25705, 31710.697266], [289.525177, 6301.083984], [307.111633, 6531.153809], [333.08847, 16871.347656], [334.094299, 9180.258789], [348.135345, 6913.91748], [388.356781, 41108.03125], [430.378143, 8861.166016], [431.362396, 28284.546875], [432.346893, 16140.991211], [447.403564, 42753.710938], [449.369263, 7773.639648], [462.908386, 6990.956543], [474.367554, 20695.216797], [491.242035, 18992.732422], [491.394348, 1963678.5]], "ms2_explained_intensity": 0.4651}, {"metadata": {"COMPOUND_NAME": "homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.395000", "EXACTMASS": "490.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,32-33H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426570", "EXTRACTSCAN": "1184", "SCANS": "73", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "73", "INCHIAUX": "IWJKOWALCPNKIZ-MKSSDFCRSA-N", "FORMULA": "C28H50N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-3900800000-bb167e02d7007e95aafc"}, "peaks": [[54.596409, 24593.474609], [54.599281, 268363.0625], [55.054989, 12429.138672], [60.056332, 33247.675781], [60.64814, 10679.507812], [67.054848, 38119.464844], [69.070503, 22545.746094], [71.687393, 11317.708008], [79.054482, 32034.589844], [79.059113, 10347.444336], [81.070412, 103970.90625], [83.085823, 35198.246094], [84.076233, 28054.884766], [84.081329, 689570.3125], [85.065292, 84287.78125], [86.096939, 224107.796875], [91.054527, 23405.466797], [91.617439, 11025.557617], [92.550888, 70760.453125], [93.070396, 68940.210938], [95.085968, 191482.3125], [97.075974, 11805.417969], [102.091591, 33419.910156], [105.070084, 44269.417969], [107.086052, 89131.320312], [109.077057, 12671.530273], [109.101532, 101678.976562], [111.091789, 64122.777344], [112.075859, 74158.765625], [119.085777, 47313.183594], [121.101196, 120417.421875], [122.846573, 25409.923828], [123.116859, 51508.292969], [126.102493, 237563.515625], [127.086319, 44155.316406], [128.118134, 353058.96875], [129.10199, 96422.007812], [130.086151, 282816.6875], [133.100998, 51789.386719], [135.116776, 108452.3125], [136.086914, 27744.90625], [137.131836, 13525.569336], [144.08107, 24694.435547], [144.112991, 1967919.75], [145.116943, 15236.275391], [145.144516, 45824.445312], [147.116348, 60061.414062], [149.132126, 138221.96875], [154.096893, 67490.492188], [155.081467, 36066.972656], [156.270813, 11360.507812], [160.042694, 36944.117188], [161.04213, 11779.03125], [161.131973, 68626.335938], [163.147903, 83260.765625], [172.095596, 9532.051758], [172.107697, 438762.5625], [172.12265, 17972.087891], [174.091171, 36298.570312], [175.147598, 119211.578125], [177.163254, 32053.431641], [187.148453, 17464.386719], [189.134491, 318788.84375], [189.161896, 77800.71875], [201.163193, 11632.246094], [203.17897, 43197.191406], [212.58374, 13709.155273], [231.077438, 14153.257812], [254.450195, 13993.683594], [262.171204, 14825.927734], [276.721741, 12478.277344], [285.256714, 70643.914062], [349.726013, 12705.864258], [388.355682, 56375.03125], [413.347656, 14959.442383], [430.377167, 17721.460938], [431.362396, 52019.226562], [432.344727, 19449.660156], [441.488739, 14224.96582], [447.404083, 140594.484375], [449.372681, 16928.222656], [453.159332, 13640.347656], [455.379242, 19742.984375], [473.378967, 15200.233398], [474.36853, 49324.859375], [491.248901, 29296.728516], [491.394531, 5101317.5]], "ms2_explained_intensity": 0.5601}, {"metadata": {"COMPOUND_NAME": "homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.395000", "EXACTMASS": "490.388", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,32-33H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426571", "EXTRACTSCAN": "1185", "SCANS": "74", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "74", "INCHIAUX": "IWJKOWALCPNKIZ-MKSSDFCRSA-N", "FORMULA": "C28H50N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-2800900000-51a609e1782677d5bde3"}, "peaks": [[54.599251, 80063.109375], [55.404819, 4658.694824], [60.056271, 14834.939453], [60.265228, 5665.876465], [67.054916, 15371.637695], [73.315689, 6318.008301], [81.070381, 35639.476562], [83.085983, 9113.536133], [84.081322, 171167.234375], [85.064987, 22096.580078], [86.096909, 74096.34375], [92.548759, 20366.263672], [92.555107, 16881.007812], [93.070442, 34843.628906], [95.085823, 53130.105469], [101.483566, 6104.474121], [105.069832, 23327.175781], [107.085709, 36338.78125], [109.101479, 31578.292969], [110.54966, 6326.214844], [111.091621, 17432.535156], [112.075653, 22494.482422], [114.037163, 7872.666504], [114.721237, 6407.705566], [119.085609, 12352.902344], [121.101341, 43280.152344], [123.11673, 10275.469727], [126.102524, 56473.429688], [127.086327, 11540.140625], [128.117981, 92830.90625], [129.101791, 20264.039062], [130.086334, 57689.40625], [133.100983, 26047.109375], [135.11676, 37429.367188], [137.13179, 7890.498047], [144.080597, 25195.214844], [144.1129, 504618.25], [147.116333, 12714.850586], [149.132141, 50280.3125], [154.097321, 11700.476562], [159.067535, 30364.949219], [160.042068, 9331.304688], [161.131989, 22014.474609], [163.147552, 32462.255859], [172.107544, 89742.046875], [172.121078, 9682.456055], [174.090744, 101257.125], [174.104065, 9311.727539], [175.147751, 36747.761719], [176.361389, 6444.439941], [177.163391, 12112.151367], [189.134003, 60782.507812], [189.163193, 23900.640625], [203.179382, 14379.237305], [231.07666, 26199.009766], [245.090408, 10296.283203], [259.107086, 66170.28125], [285.258087, 19806.40625], [318.122742, 22950.675781], [348.133972, 38963.484375], [388.357819, 24033.421875], [413.351288, 14128.341797], [431.362762, 21492.576172], [432.189362, 60798.292969], [432.343781, 13106.052734], [436.611053, 6783.952148], [447.40567, 36084.378906], [474.37027, 13222.600586], [491.250427, 43117.09375], [491.394287, 1491456.0]], "ms2_explained_intensity": 0.5556}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-24(25(34)35)6-4-5-15-31-26(29)30/h18-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426572", "EXTRACTSCAN": "1186", "SCANS": "75", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "75", "INCHIAUX": "YBEGKXCHMVOVIH-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000i-2910600000-e1c622728960135368b5"}, "peaks": [[54.37534, 78167.421875], [56.993328, 4670.352539], [60.05629, 12986.229492], [62.616169, 4774.921875], [67.50457, 5421.805664], [76.961151, 4624.212891], [77.12619, 4846.92627], [78.313667, 5010.536133], [79.054749, 8600.120117], [80.293556, 4518.958984], [81.070473, 32188.673828], [84.081299, 130019.445312], [85.065269, 24873.773438], [86.09697, 35444.082031], [90.491333, 5846.446289], [91.054672, 16942.539062], [92.549347, 34594.6875], [92.555611, 11615.797852], [93.070396, 20439.150391], [95.085831, 35858.601562], [105.070297, 39263.8125], [107.085922, 38457.714844], [109.075737, 6762.507812], [109.101479, 19688.496094], [111.091888, 9107.307617], [112.075768, 16667.162109], [117.069687, 13289.068359], [119.085587, 45451.792969], [121.10096, 42767.128906], [123.11692, 7656.969727], [126.102493, 51828.007812], [128.117996, 68315.0625], [129.102112, 12811.730469], [130.085876, 49679.710938], [131.085709, 34984.929688], [133.10083, 59655.601562], [135.116745, 23272.9375], [136.086899, 5962.376465], [143.085175, 10033.055664], [144.112961, 562258.6875], [145.100845, 37410.164062], [145.11084, 7021.637207], [145.144882, 24425.664062], [147.116501, 52493.734375], [149.095627, 7611.351074], [149.13237, 17850.832031], [151.111038, 6075.292969], [154.097366, 21917.707031], [154.609695, 5923.503906], [155.08107, 9793.665039], [157.100937, 17164.140625], [159.116592, 72540.703125], [159.874878, 5800.885254], [161.132187, 30090.617188], [163.148376, 13927.769531], [171.117432, 11383.610352], [172.107559, 99799.804688], [173.132156, 58447.082031], [174.091553, 12111.253906], [175.147903, 18942.619141], [177.164001, 6964.911133], [185.132492, 22006.925781], [186.140121, 7214.306152], [187.148026, 36949.902344], [188.12645, 16591.353516], [189.13446, 235335.0], [189.161819, 11281.829102], [199.148041, 18038.492188], [200.156036, 15529.083008], [201.163605, 14189.94043], [203.179535, 7750.269043], [213.162888, 38197.210938], [215.178146, 14269.114258], [217.10881, 6182.128906], [227.179108, 47294.25], [283.241821, 79574.421875], [343.97287, 5864.663574], [386.337708, 7208.265137], [387.165619, 6179.652344], [445.390228, 28864.357422], [472.353516, 12167.147461], [489.378876, 1459305.25]], "ms2_explained_intensity": 0.606}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-24(25(34)35)6-4-5-15-31-26(29)30/h18-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426573", "EXTRACTSCAN": "1187", "SCANS": "76", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "76", "INCHIAUX": "YBEGKXCHMVOVIH-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000i-0400900000-6cc2c9498aa333c2997e"}, "peaks": [[81.070259, 21550.894531], [84.081299, 198448.375], [85.065132, 15093.147461], [86.096962, 63774.726562], [91.05468, 6924.381836], [92.548553, 10861.47168], [92.554428, 15161.358398], [93.070061, 11035.755859], [95.085831, 28173.234375], [102.091743, 9207.139648], [105.069969, 18214.378906], [106.065117, 27167.097656], [107.085716, 18110.710938], [109.101433, 24248.158203], [111.091766, 18809.316406], [112.07592, 28070.90625], [113.019241, 5710.83252], [114.037521, 13065.444336], [116.052872, 16806.992188], [119.085571, 9615.723633], [121.101219, 22553.353516], [122.341873, 6923.958984], [123.116814, 12620.37793], [126.102448, 62121.621094], [127.086662, 8478.816406], [128.118011, 109661.335938], [129.101898, 24254.240234], [130.08609, 72256.40625], [131.084671, 7914.050293], [133.101349, 16671.761719], [135.116699, 34518.242188], [136.086197, 10243.782227], [144.08078, 16823.693359], [144.1129, 662664.75], [145.100967, 13841.771484], [145.144348, 15002.84668], [147.116577, 32588.072266], [149.132263, 23428.111328], [151.111374, 8509.271484], [154.097321, 21104.185547], [155.080719, 9317.736328], [159.116745, 23384.958984], [160.042374, 30130.210938], [161.132126, 27982.759766], [163.147858, 21481.089844], [172.095566, 11396.421875], [172.107971, 111710.578125], [173.07103, 11792.219727], [173.132431, 26517.378906], [174.057968, 9780.936523], [174.090652, 36379.464844], [175.085602, 31674.253906], [175.14798, 19043.310547], [186.090561, 12092.818359], [187.14801, 23298.861328], [189.134216, 134116.953125], [189.162247, 13243.639648], [191.082794, 9947.754883], [201.064911, 12061.857422], [201.1633, 34381.566406], [203.117416, 54795.242188], [213.164383, 7398.92627], [215.117447, 27101.800781], [220.201767, 7421.856445], [227.178864, 14359.643555], [249.645004, 5709.087402], [253.103653, 6124.524902], [283.241791, 54738.121094], [289.100372, 20933.947266], [301.251373, 11554.314453], [324.135468, 10635.897461], [336.208008, 12500.260742], [378.198059, 7872.858398], [386.34201, 41922.8125], [428.362915, 13601.751953], [429.346558, 32498.931641], [430.331726, 28153.490234], [445.389435, 64118.960938], [471.367065, 12126.072266], [472.351074, 33799.523438], [489.233276, 24218.945312], [489.378632, 3430084.75], [489.49176, 14676.682617], [489.527039, 24103.853516], [949.713562, 7375.782227]], "ms2_explained_intensity": 0.4269}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.381000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-24(25(34)35)6-4-5-15-31-26(29)30/h18-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426574", "EXTRACTSCAN": "1188", "SCANS": "77", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "77", "INCHIAUX": "YBEGKXCHMVOVIH-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00dr-2900800000-6357996fd90e9f7b2a3b"}, "peaks": [[52.3741, 15384.942383], [54.372749, 4594.759766], [54.37516, 11453.588867], [55.81356, 4622.105957], [57.725349, 4452.519043], [68.024628, 4258.243652], [72.41848, 4700.939453], [75.663727, 4839.635742], [79.054512, 9027.154297], [79.731934, 4875.730957], [81.070168, 7141.166992], [84.081322, 48110.757812], [86.096992, 9024.197266], [92.54995, 25827.705078], [92.556129, 9754.882812], [93.070267, 11038.976562], [105.070183, 29164.492188], [106.065399, 6043.091797], [107.085701, 7372.003418], [109.101837, 11624.535156], [112.112228, 7995.155762], [119.085457, 9448.172852], [126.102531, 16966.019531], [128.118011, 20582.121094], [130.086121, 16481.900391], [131.085312, 13280.30957], [131.432358, 4888.253906], [133.100861, 16218.880859], [135.116272, 11116.212891], [143.084656, 5872.775879], [144.080872, 6674.957031], [144.112976, 161707.609375], [145.100723, 12326.472656], [145.144806, 6619.450195], [147.11647, 13186.277344], [151.112732, 6036.684082], [154.098145, 7719.155273], [159.116394, 16255.688477], [161.132538, 9054.944336], [172.107559, 32636.628906], [173.132294, 13470.09082], [174.090546, 11138.356445], [175.148056, 7121.80127], [187.148254, 9308.470703], [189.13446, 62866.632812], [201.163254, 5340.094727], [213.164429, 7046.838867], [227.178253, 8738.251953], [283.241791, 11384.132812], [427.379272, 11293.254883], [471.368347, 297073.28125], [489.258453, 10778.708984], [489.378845, 232356.59375]], "ms2_explained_intensity": 0.7428}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.380000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-24(25(34)35)6-4-5-15-31-26(29)30/h18-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426575", "EXTRACTSCAN": "1189", "SCANS": "78", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "78", "INCHIAUX": "YBEGKXCHMVOVIH-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000i-1500900000-96d47d53e42966aab7d9"}, "peaks": [[68.564133, 4601.635742], [71.72934, 5586.42627], [81.216362, 4927.672852], [84.081299, 23286.447266], [85.065437, 6646.296387], [92.550461, 35845.691406], [105.070023, 12155.169922], [107.08577, 7543.768555], [112.075256, 5808.220703], [113.675919, 5575.291992], [119.085342, 6095.217773], [126.102661, 11337.492188], [128.118164, 11704.413086], [130.086273, 12386.78418], [131.085541, 6130.431641], [133.101135, 9348.513672], [137.468597, 6179.963867], [144.112961, 94801.03125], [145.100677, 8408.728516], [147.117294, 9865.512695], [149.131821, 7623.595703], [172.107712, 17688.371094], [173.132263, 7818.799316], [189.134293, 67228.304688], [227.178253, 9669.803711], [254.202087, 6146.272949], [283.241943, 14274.012695], [291.357147, 5965.270996], [311.372986, 5931.64502], [430.476898, 6380.75], [445.388214, 9782.969727], [489.304901, 12230.383789], [489.378845, 471676.1875], [493.590393, 6138.148438], [516.578064, 5693.658691], [719.059509, 7744.411133], [744.986755, 6211.67627], [894.349548, 5953.621582]], "ms2_explained_intensity": 0.38}, {"metadata": {"COMPOUND_NAME": "Tryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "463.367000", "EXACTMASS": "462.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H46N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22-23,25-28,32-34H,8-18H2,1-3H3/t20?,22?,23-,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426576", "EXTRACTSCAN": "1190", "SCANS": "79", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "79", "FORMULA": "C31H46N2O", "INCHIAUX": "HGEXZJOOXUCWNQ-UWDTVWJFSA-N", "SELFIES": "[C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01ox-1902300000-df1e2188ef8013aefecf"}, "peaks": [[50.839272, 19616.09375], [51.48513, 269478.6875], [55.054951, 33143.535156], [56.315819, 22572.822266], [67.054771, 77017.53125], [69.07048, 29686.255859], [70.065903, 135944.0], [74.044456, 29685.888672], [74.868729, 23690.943359], [79.054764, 74811.171875], [79.812279, 25828.474609], [81.070442, 396468.59375], [83.086166, 74678.648438], [91.054466, 56621.425781], [92.548492, 64661.082031], [92.554398, 85411.15625], [93.070488, 228349.15625], [95.08593, 426560.4375], [101.248871, 30343.673828], [105.070213, 155568.828125], [107.085663, 266417.15625], [108.589188, 24223.232422], [109.101311, 325622.25], [117.069557, 142201.609375], [118.065178, 67935.25], [119.085503, 182345.1875], [121.101257, 273441.28125], [123.116829, 164194.3125], [131.085342, 31330.201172], [132.080765, 75422.023438], [133.101379, 165096.625], [135.116776, 516653.125], [135.296844, 27002.908203], [136.324875, 27290.738281], [137.132065, 62288.402344], [143.07312, 88313.789062], [144.057724, 39103.09375], [144.080597, 8695041.0], [144.10379, 47911.238281], [145.064453, 38569.46875], [145.083862, 68390.273438], [145.100983, 50459.804688], [146.232117, 28510.017578], [147.116501, 288735.125], [149.132416, 478987.625], [155.060135, 34189.882812], [159.116501, 116343.765625], [161.106857, 121953.140625], [161.132202, 338994.40625], [163.147797, 323473.46875], [173.132355, 143435.921875], [175.147705, 447905.75], [177.163574, 126309.585938], [177.39888, 25313.427734], [187.147614, 90137.5], [189.1633, 298253.1875], [201.1633, 91109.171875], [203.179306, 178841.796875], [213.163849, 32080.078125], [215.17926, 73192.90625], [227.179764, 48468.152344], [229.194046, 49292.605469], [241.194626, 59849.71875], [257.225983, 76887.507812], [259.24292, 68890.492188], [283.241516, 319636.5], [285.256958, 405304.34375], [288.270355, 58827.09375], [301.251953, 57188.492188], [314.283325, 168129.71875], [332.293945, 3482266.0], [436.290985, 150643.84375], [463.367249, 5415867.5]], "ms2_explained_intensity": 0.7649}, {"metadata": {"COMPOUND_NAME": "Tryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "463.367000", "EXACTMASS": "462.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H46N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22-23,25-28,32-34H,8-18H2,1-3H3/t20?,22?,23-,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426577", "EXTRACTSCAN": "1191", "SCANS": "80", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "80", "FORMULA": "C31H46N2O", "INCHIAUX": "HGEXZJOOXUCWNQ-UWDTVWJFSA-N", "SELFIES": "[C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01ox-1902300000-4eb0f72c65c7f039a0ce"}, "peaks": [[51.38522, 44712.695312], [51.482578, 69949.945312], [51.485161, 712640.25], [63.072498, 46619.941406], [67.054863, 156480.8125], [68.903473, 41420.488281], [69.070343, 45962.210938], [69.112213, 51172.628906], [70.065643, 52091.394531], [79.054993, 94606.664062], [81.070534, 818066.4375], [83.086014, 224404.28125], [91.05484, 174045.71875], [92.547859, 119717.554688], [92.554077, 227417.609375], [93.070442, 454513.0625], [95.085953, 884086.75], [97.101433, 93041.8125], [105.070122, 288932.46875], [107.085747, 724338.5], [107.552277, 44870.898438], [109.101402, 598597.0], [117.069817, 362921.03125], [118.065163, 190194.015625], [119.085541, 270041.09375], [121.101219, 770790.0], [123.116867, 532392.875], [132.080734, 301263.21875], [133.101089, 452050.65625], [135.116653, 1122557.375], [137.132111, 205169.734375], [143.072922, 219466.96875], [144.080612, 21001142.0], [145.064102, 96380.65625], [145.084045, 80734.21875], [145.101395, 91873.101562], [147.11676, 493588.40625], [149.132309, 1643861.875], [151.148163, 78252.578125], [155.060043, 82093.609375], [159.116302, 141493.21875], [161.106964, 151703.5625], [161.132477, 713902.125], [163.147827, 843336.3125], [173.13237, 89772.59375], [175.147903, 1261199.625], [177.163788, 327592.96875], [177.177216, 56963.320312], [187.14859, 112998.804688], [189.146988, 34599.398438], [189.163422, 1218558.5], [201.163208, 143699.171875], [203.179306, 568831.3125], [215.179413, 190953.734375], [217.194107, 115891.265625], [229.195267, 159110.359375], [243.209793, 77056.09375], [259.242096, 210822.796875], [283.239868, 243487.765625], [285.257233, 1993844.875], [301.25177, 72067.65625], [320.294525, 158071.078125], [332.294037, 9248761.0], [446.340332, 143822.03125], [463.367371, 13677085.0]], "ms2_explained_intensity": 0.7693}, {"metadata": {"COMPOUND_NAME": "Tryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "463.367000", "EXACTMASS": "462.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H46N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22-23,25-28,32-34H,8-18H2,1-3H3/t20?,22?,23-,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426578", "EXTRACTSCAN": "1192", "SCANS": "81", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "81", "FORMULA": "C31H46N2O", "INCHIAUX": "HGEXZJOOXUCWNQ-UWDTVWJFSA-N", "SELFIES": "[C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01ox-1902400000-2bd1ea07c9b357c2b13f"}, "peaks": [[51.485149, 160544.5], [67.054764, 23090.953125], [67.154373, 12198.237305], [67.4729, 13894.467773], [70.065887, 86583.203125], [79.05471, 40029.140625], [80.927803, 14420.693359], [81.07045, 170358.359375], [81.958313, 16250.064453], [83.085999, 22294.371094], [91.054741, 39500.265625], [92.553787, 103321.335938], [93.070412, 110423.859375], [95.085983, 203133.796875], [100.37532, 15370.295898], [105.070091, 71256.953125], [107.085823, 103987.148438], [109.10144, 137997.109375], [117.057663, 15664.068359], [117.070122, 94865.882812], [118.065163, 66457.21875], [119.085693, 69105.03125], [121.101059, 163654.671875], [123.116814, 74730.046875], [124.001671, 13985.922852], [131.085602, 14591.481445], [132.080917, 56111.726562], [133.101105, 102473.101562], [135.116638, 207330.125], [137.13147, 18586.882812], [141.452438, 14550.214844], [142.20517, 17400.691406], [143.073135, 42188.761719], [144.080597, 4616174.5], [145.064484, 18193.820312], [145.100891, 46610.582031], [147.116577, 94581.71875], [149.132065, 177608.203125], [159.116486, 61708.039062], [161.1073, 71726.195312], [161.132095, 187749.515625], [163.147751, 89808.898438], [168.491318, 18053.207031], [173.132278, 49544.257812], [175.147751, 209692.265625], [177.163498, 32751.814453], [187.14801, 62302.039062], [189.163818, 111970.0625], [201.163071, 31880.966797], [203.17894, 60667.433594], [213.163483, 24444.876953], [215.17952, 33942.710938], [217.195328, 18990.279297], [227.17926, 24391.224609], [229.19548, 28783.591797], [241.194443, 33762.117188], [257.226624, 58120.800781], [259.24115, 19125.474609], [283.242065, 152426.453125], [285.25769, 135788.71875], [288.269196, 26619.433594], [290.128113, 35122.5], [290.726837, 16761.833984], [301.251953, 26806.789062], [314.284088, 58837.136719], [320.292847, 23978.822266], [332.293976, 1993945.625], [446.340454, 43975.25], [463.367188, 3194289.0]], "ms2_explained_intensity": 0.7373}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "442.297000", "EXACTMASS": "441.291", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CCS(=O)(=O)O", "INCHI": "InChI=1S/C24H43NO4S/c1-16(25(4)13-14-30(27,28)29)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,26H,5-15H2,1-4H3,(H,27,28,29)/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426579", "EXTRACTSCAN": "1193", "SCANS": "82", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "82", "FORMULA": "C24H43NO4S", "INCHIAUX": "KRACWZAXMXORLH-JDSQINEQSA-N", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-1900200000-bdccb2d909b8aeee3137"}, "peaks": [[58.06559, 4827.632812], [58.468609, 4969.813477], [67.055061, 5768.131836], [74.869347, 4113.957031], [77.844833, 4562.636719], [79.054947, 6589.567871], [80.050003, 32684.298828], [81.07032, 28925.279297], [82.065514, 7001.465332], [88.530884, 6266.665527], [91.054588, 7201.099121], [92.548492, 11821.116211], [92.554489, 10669.454102], [93.070297, 19291.421875], [95.085861, 36967.289062], [105.070183, 18824.292969], [106.709587, 5512.885254], [107.085808, 22210.773438], [108.044571, 78219.34375], [109.101463, 25660.28125], [119.085892, 8986.161133], [121.064842, 10477.123047], [121.101067, 31704.810547], [122.060463, 5196.60498], [122.068192, 7480.708984], [123.116676, 9304.830078], [125.070892, 142702.125], [125.079697, 9285.165039], [133.101334, 11961.310547], [134.27121, 4479.838867], [135.116394, 29604.175781], [140.026215, 8567.983398], [140.037292, 281894.03125], [142.097336, 6681.253418], [144.080826, 15610.326172], [145.100525, 5427.127441], [147.116745, 16450.023438], [149.132477, 29167.75], [159.116333, 7094.318359], [161.132111, 26186.167969], [163.148224, 12746.650391], [173.131973, 5834.018555], [174.09169, 6032.125], [175.148361, 22259.224609], [187.147858, 4993.220703], [189.164108, 14420.893555], [203.179092, 10231.503906], [283.241608, 34799.882812], [285.2565, 13182.376953], [424.292786, 7637.508789], [440.346924, 6543.256348], [442.297943, 208560.59375], [442.357758, 42618.222656], [445.068909, 6918.269043]], "ms2_explained_intensity": 0.4468}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426580", "EXTRACTSCAN": "1194", "SCANS": "83", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "83", "INCHIAUX": "NAPNFBYUVHVOAN-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-2910600000-e1c622728960135368b5"}, "peaks": [[54.37534, 78167.421875], [56.993328, 4670.352539], [60.05629, 12986.229492], [62.616169, 4774.921875], [67.50457, 5421.805664], [76.961151, 4624.212891], [77.12619, 4846.92627], [78.313667, 5010.536133], [79.054749, 8600.120117], [80.293556, 4518.958984], [81.070473, 32188.673828], [84.081299, 130019.445312], [85.065269, 24873.773438], [86.09697, 35444.082031], [90.491333, 5846.446289], [91.054672, 16942.539062], [92.549347, 34594.6875], [92.555611, 11615.797852], [93.070396, 20439.150391], [95.085831, 35858.601562], [105.070297, 39263.8125], [107.085922, 38457.714844], [109.075737, 6762.507812], [109.101479, 19688.496094], [111.091888, 9107.307617], [112.075768, 16667.162109], [117.069687, 13289.068359], [119.085587, 45451.792969], [121.10096, 42767.128906], [123.11692, 7656.969727], [126.102493, 51828.007812], [128.117996, 68315.0625], [129.102112, 12811.730469], [130.085876, 49679.710938], [131.085709, 34984.929688], [133.10083, 59655.601562], [135.116745, 23272.9375], [136.086899, 5962.376465], [143.085175, 10033.055664], [144.112961, 562258.6875], [145.100845, 37410.164062], [145.11084, 7021.637207], [145.144882, 24425.664062], [147.116501, 52493.734375], [149.095627, 7611.351074], [149.13237, 17850.832031], [151.111038, 6075.292969], [154.097366, 21917.707031], [154.609695, 5923.503906], [155.08107, 9793.665039], [157.100937, 17164.140625], [159.116592, 72540.703125], [159.874878, 5800.885254], [161.132187, 30090.617188], [163.148376, 13927.769531], [171.117432, 11383.610352], [172.107559, 99799.804688], [173.132156, 58447.082031], [174.091553, 12111.253906], [175.147903, 18942.619141], [177.164001, 6964.911133], [185.132492, 22006.925781], [186.140121, 7214.306152], [187.148026, 36949.902344], [188.12645, 16591.353516], [189.13446, 235335.0], [189.161819, 11281.829102], [199.148041, 18038.492188], [200.156036, 15529.083008], [201.163605, 14189.94043], [203.179535, 7750.269043], [213.162888, 38197.210938], [215.178146, 14269.114258], [217.10881, 6182.128906], [227.179108, 47294.25], [283.241821, 79574.421875], [343.97287, 5864.663574], [386.337708, 7208.265137], [387.165619, 6179.652344], [445.390228, 28864.357422], [472.353516, 12167.147461], [489.378876, 1459305.25]], "ms2_explained_intensity": 0.606}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426581", "EXTRACTSCAN": "1195", "SCANS": "84", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "84", "INCHIAUX": "NAPNFBYUVHVOAN-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-0400900000-6cc2c9498aa333c2997e"}, "peaks": [[81.070259, 21550.894531], [84.081299, 198448.375], [85.065132, 15093.147461], [86.096962, 63774.726562], [91.05468, 6924.381836], [92.548553, 10861.47168], [92.554428, 15161.358398], [93.070061, 11035.755859], [95.085831, 28173.234375], [102.091743, 9207.139648], [105.069969, 18214.378906], [106.065117, 27167.097656], [107.085716, 18110.710938], [109.101433, 24248.158203], [111.091766, 18809.316406], [112.07592, 28070.90625], [113.019241, 5710.83252], [114.037521, 13065.444336], [116.052872, 16806.992188], [119.085571, 9615.723633], [121.101219, 22553.353516], [122.341873, 6923.958984], [123.116814, 12620.37793], [126.102448, 62121.621094], [127.086662, 8478.816406], [128.118011, 109661.335938], [129.101898, 24254.240234], [130.08609, 72256.40625], [131.084671, 7914.050293], [133.101349, 16671.761719], [135.116699, 34518.242188], [136.086197, 10243.782227], [144.08078, 16823.693359], [144.1129, 662664.75], [145.100967, 13841.771484], [145.144348, 15002.84668], [147.116577, 32588.072266], [149.132263, 23428.111328], [151.111374, 8509.271484], [154.097321, 21104.185547], [155.080719, 9317.736328], [159.116745, 23384.958984], [160.042374, 30130.210938], [161.132126, 27982.759766], [163.147858, 21481.089844], [172.095566, 11396.421875], [172.107971, 111710.578125], [173.07103, 11792.219727], [173.132431, 26517.378906], [174.057968, 9780.936523], [174.090652, 36379.464844], [175.085602, 31674.253906], [175.14798, 19043.310547], [186.090561, 12092.818359], [187.14801, 23298.861328], [189.134216, 134116.953125], [189.162247, 13243.639648], [191.082794, 9947.754883], [201.064911, 12061.857422], [201.1633, 34381.566406], [203.117416, 54795.242188], [213.164383, 7398.92627], [215.117447, 27101.800781], [220.201767, 7421.856445], [227.178864, 14359.643555], [249.645004, 5709.087402], [253.103653, 6124.524902], [283.241791, 54738.121094], [289.100372, 20933.947266], [301.251373, 11554.314453], [324.135468, 10635.897461], [336.208008, 12500.260742], [378.198059, 7872.858398], [386.34201, 41922.8125], [428.362915, 13601.751953], [429.346558, 32498.931641], [430.331726, 28153.490234], [445.389435, 64118.960938], [471.367065, 12126.072266], [472.351074, 33799.523438], [489.233276, 24218.945312], [489.378632, 3430084.75], [489.49176, 14676.682617], [489.527039, 24103.853516], [949.713562, 7375.782227]], "ms2_explained_intensity": 0.4269}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.381000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426582", "EXTRACTSCAN": "1196", "SCANS": "85", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "85", "INCHIAUX": "NAPNFBYUVHVOAN-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00dr-2900800000-6357996fd90e9f7b2a3b"}, "peaks": [[52.3741, 15384.942383], [54.372749, 4594.759766], [54.37516, 11453.588867], [55.81356, 4622.105957], [57.725349, 4452.519043], [68.024628, 4258.243652], [72.41848, 4700.939453], [75.663727, 4839.635742], [79.054512, 9027.154297], [79.731934, 4875.730957], [81.070168, 7141.166992], [84.081322, 48110.757812], [86.096992, 9024.197266], [92.54995, 25827.705078], [92.556129, 9754.882812], [93.070267, 11038.976562], [105.070183, 29164.492188], [106.065399, 6043.091797], [107.085701, 7372.003418], [109.101837, 11624.535156], [112.112228, 7995.155762], [119.085457, 9448.172852], [126.102531, 16966.019531], [128.118011, 20582.121094], [130.086121, 16481.900391], [131.085312, 13280.30957], [131.432358, 4888.253906], [133.100861, 16218.880859], [135.116272, 11116.212891], [143.084656, 5872.775879], [144.080872, 6674.957031], [144.112976, 161707.609375], [145.100723, 12326.472656], [145.144806, 6619.450195], [147.11647, 13186.277344], [151.112732, 6036.684082], [154.098145, 7719.155273], [159.116394, 16255.688477], [161.132538, 9054.944336], [172.107559, 32636.628906], [173.132294, 13470.09082], [174.090546, 11138.356445], [175.148056, 7121.80127], [187.148254, 9308.470703], [189.13446, 62866.632812], [201.163254, 5340.094727], [213.164429, 7046.838867], [227.178253, 8738.251953], [283.241791, 11384.132812], [427.379272, 11293.254883], [471.368347, 297073.28125], [489.258453, 10778.708984], [489.378845, 232356.59375]], "ms2_explained_intensity": 0.7428}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.380000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426583", "EXTRACTSCAN": "1197", "SCANS": "86", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "86", "INCHIAUX": "NAPNFBYUVHVOAN-HGUNXORFSA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-1500900000-96d47d53e42966aab7d9"}, "peaks": [[68.564133, 4601.635742], [71.72934, 5586.42627], [81.216362, 4927.672852], [84.081299, 23286.447266], [85.065437, 6646.296387], [92.550461, 35845.691406], [105.070023, 12155.169922], [107.08577, 7543.768555], [112.075256, 5808.220703], [113.675919, 5575.291992], [119.085342, 6095.217773], [126.102661, 11337.492188], [128.118164, 11704.413086], [130.086273, 12386.78418], [131.085541, 6130.431641], [133.101135, 9348.513672], [137.468597, 6179.963867], [144.112961, 94801.03125], [145.100677, 8408.728516], [147.117294, 9865.512695], [149.131821, 7623.595703], [172.107712, 17688.371094], [173.132263, 7818.799316], [189.134293, 67228.304688], [227.178253, 9669.803711], [254.202087, 6146.272949], [283.241943, 14274.012695], [291.357147, 5965.270996], [311.372986, 5931.64502], [430.476898, 6380.75], [445.388214, 9782.969727], [489.304901, 12230.383789], [489.378845, 471676.1875], [493.590393, 6138.148438], [516.578064, 5693.658691], [719.059509, 7744.411133], [744.986755, 6211.67627], [894.349548, 5953.621582]], "ms2_explained_intensity": 0.38}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-26(30)31-15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426584", "EXTRACTSCAN": "1198", "SCANS": "87", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "87", "INCHIAUX": "DGWJTCVAYOWQSZ-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000i-2910600000-e1c622728960135368b5"}, "peaks": [[54.37534, 78167.421875], [56.993328, 4670.352539], [60.05629, 12986.229492], [62.616169, 4774.921875], [67.50457, 5421.805664], [76.961151, 4624.212891], [77.12619, 4846.92627], [78.313667, 5010.536133], [79.054749, 8600.120117], [80.293556, 4518.958984], [81.070473, 32188.673828], [84.081299, 130019.445312], [85.065269, 24873.773438], [86.09697, 35444.082031], [90.491333, 5846.446289], [91.054672, 16942.539062], [92.549347, 34594.6875], [92.555611, 11615.797852], [93.070396, 20439.150391], [95.085831, 35858.601562], [105.070297, 39263.8125], [107.085922, 38457.714844], [109.075737, 6762.507812], [109.101479, 19688.496094], [111.091888, 9107.307617], [112.075768, 16667.162109], [117.069687, 13289.068359], [119.085587, 45451.792969], [121.10096, 42767.128906], [123.11692, 7656.969727], [126.102493, 51828.007812], [128.117996, 68315.0625], [129.102112, 12811.730469], [130.085876, 49679.710938], [131.085709, 34984.929688], [133.10083, 59655.601562], [135.116745, 23272.9375], [136.086899, 5962.376465], [143.085175, 10033.055664], [144.112961, 562258.6875], [145.100845, 37410.164062], [145.11084, 7021.637207], [145.144882, 24425.664062], [147.116501, 52493.734375], [149.095627, 7611.351074], [149.13237, 17850.832031], [151.111038, 6075.292969], [154.097366, 21917.707031], [154.609695, 5923.503906], [155.08107, 9793.665039], [157.100937, 17164.140625], [159.116592, 72540.703125], [159.874878, 5800.885254], [161.132187, 30090.617188], [163.148376, 13927.769531], [171.117432, 11383.610352], [172.107559, 99799.804688], [173.132156, 58447.082031], [174.091553, 12111.253906], [175.147903, 18942.619141], [177.164001, 6964.911133], [185.132492, 22006.925781], [186.140121, 7214.306152], [187.148026, 36949.902344], [188.12645, 16591.353516], [189.13446, 235335.0], [189.161819, 11281.829102], [199.148041, 18038.492188], [200.156036, 15529.083008], [201.163605, 14189.94043], [203.179535, 7750.269043], [213.162888, 38197.210938], [215.178146, 14269.114258], [217.10881, 6182.128906], [227.179108, 47294.25], [283.241821, 79574.421875], [343.97287, 5864.663574], [386.337708, 7208.265137], [387.165619, 6179.652344], [445.390228, 28864.357422], [472.353516, 12167.147461], [489.378876, 1459305.25]], "ms2_explained_intensity": 0.606}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.379000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-26(30)31-15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426585", "EXTRACTSCAN": "1199", "SCANS": "88", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "88", "INCHIAUX": "DGWJTCVAYOWQSZ-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000i-0400900000-6cc2c9498aa333c2997e"}, "peaks": [[81.070259, 21550.894531], [84.081299, 198448.375], [85.065132, 15093.147461], [86.096962, 63774.726562], [91.05468, 6924.381836], [92.548553, 10861.47168], [92.554428, 15161.358398], [93.070061, 11035.755859], [95.085831, 28173.234375], [102.091743, 9207.139648], [105.069969, 18214.378906], [106.065117, 27167.097656], [107.085716, 18110.710938], [109.101433, 24248.158203], [111.091766, 18809.316406], [112.07592, 28070.90625], [113.019241, 5710.83252], [114.037521, 13065.444336], [116.052872, 16806.992188], [119.085571, 9615.723633], [121.101219, 22553.353516], [122.341873, 6923.958984], [123.116814, 12620.37793], [126.102448, 62121.621094], [127.086662, 8478.816406], [128.118011, 109661.335938], [129.101898, 24254.240234], [130.08609, 72256.40625], [131.084671, 7914.050293], [133.101349, 16671.761719], [135.116699, 34518.242188], [136.086197, 10243.782227], [144.08078, 16823.693359], [144.1129, 662664.75], [145.100967, 13841.771484], [145.144348, 15002.84668], [147.116577, 32588.072266], [149.132263, 23428.111328], [151.111374, 8509.271484], [154.097321, 21104.185547], [155.080719, 9317.736328], [159.116745, 23384.958984], [160.042374, 30130.210938], [161.132126, 27982.759766], [163.147858, 21481.089844], [172.095566, 11396.421875], [172.107971, 111710.578125], [173.07103, 11792.219727], [173.132431, 26517.378906], [174.057968, 9780.936523], [174.090652, 36379.464844], [175.085602, 31674.253906], [175.14798, 19043.310547], [186.090561, 12092.818359], [187.14801, 23298.861328], [189.134216, 134116.953125], [189.162247, 13243.639648], [191.082794, 9947.754883], [201.064911, 12061.857422], [201.1633, 34381.566406], [203.117416, 54795.242188], [213.164383, 7398.92627], [215.117447, 27101.800781], [220.201767, 7421.856445], [227.178864, 14359.643555], [249.645004, 5709.087402], [253.103653, 6124.524902], [283.241791, 54738.121094], [289.100372, 20933.947266], [301.251373, 11554.314453], [324.135468, 10635.897461], [336.208008, 12500.260742], [378.198059, 7872.858398], [386.34201, 41922.8125], [428.362915, 13601.751953], [429.346558, 32498.931641], [430.331726, 28153.490234], [445.389435, 64118.960938], [471.367065, 12126.072266], [472.351074, 33799.523438], [489.233276, 24218.945312], [489.378632, 3430084.75], [489.49176, 14676.682617], [489.527039, 24103.853516], [949.713562, 7375.782227]], "ms2_explained_intensity": 0.4269}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.381000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-26(30)31-15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426586", "EXTRACTSCAN": "1200", "SCANS": "89", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "89", "INCHIAUX": "DGWJTCVAYOWQSZ-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-00dr-2900800000-6357996fd90e9f7b2a3b"}, "peaks": [[52.3741, 15384.942383], [54.372749, 4594.759766], [54.37516, 11453.588867], [55.81356, 4622.105957], [57.725349, 4452.519043], [68.024628, 4258.243652], [72.41848, 4700.939453], [75.663727, 4839.635742], [79.054512, 9027.154297], [79.731934, 4875.730957], [81.070168, 7141.166992], [84.081322, 48110.757812], [86.096992, 9024.197266], [92.54995, 25827.705078], [92.556129, 9754.882812], [93.070267, 11038.976562], [105.070183, 29164.492188], [106.065399, 6043.091797], [107.085701, 7372.003418], [109.101837, 11624.535156], [112.112228, 7995.155762], [119.085457, 9448.172852], [126.102531, 16966.019531], [128.118011, 20582.121094], [130.086121, 16481.900391], [131.085312, 13280.30957], [131.432358, 4888.253906], [133.100861, 16218.880859], [135.116272, 11116.212891], [143.084656, 5872.775879], [144.080872, 6674.957031], [144.112976, 161707.609375], [145.100723, 12326.472656], [145.144806, 6619.450195], [147.11647, 13186.277344], [151.112732, 6036.684082], [154.098145, 7719.155273], [159.116394, 16255.688477], [161.132538, 9054.944336], [172.107559, 32636.628906], [173.132294, 13470.09082], [174.090546, 11138.356445], [175.148056, 7121.80127], [187.148254, 9308.470703], [189.13446, 62866.632812], [201.163254, 5340.094727], [213.164429, 7046.838867], [227.178253, 8738.251953], [283.241791, 11384.132812], [427.379272, 11293.254883], [471.368347, 297073.28125], [489.258453, 10778.708984], [489.378845, 232356.59375]], "ms2_explained_intensity": 0.7428}, {"metadata": {"COMPOUND_NAME": "homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.380000", "EXACTMASS": "488.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-26(30)31-15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426587", "EXTRACTSCAN": "1201", "SCANS": "90", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "90", "INCHIAUX": "DGWJTCVAYOWQSZ-QREMQWLISA-N", "FORMULA": "C28H48N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-000i-1500900000-96d47d53e42966aab7d9"}, "peaks": [[68.564133, 4601.635742], [71.72934, 5586.42627], [81.216362, 4927.672852], [84.081299, 23286.447266], [85.065437, 6646.296387], [92.550461, 35845.691406], [105.070023, 12155.169922], [107.08577, 7543.768555], [112.075256, 5808.220703], [113.675919, 5575.291992], [119.085342, 6095.217773], [126.102661, 11337.492188], [128.118164, 11704.413086], [130.086273, 12386.78418], [131.085541, 6130.431641], [133.101135, 9348.513672], [137.468597, 6179.963867], [144.112961, 94801.03125], [145.100677, 8408.728516], [147.117294, 9865.512695], [149.131821, 7623.595703], [172.107712, 17688.371094], [173.132263, 7818.799316], [189.134293, 67228.304688], [227.178253, 9669.803711], [254.202087, 6146.272949], [283.241943, 14274.012695], [291.357147, 5965.270996], [311.372986, 5931.64502], [430.476898, 6380.75], [445.388214, 9782.969727], [489.304901, 12230.383789], [489.378845, 471676.1875], [493.590393, 6138.148438], [516.578064, 5693.658691], [719.059509, 7744.411133], [744.986755, 6211.67627], [894.349548, 5953.621582]], "ms2_explained_intensity": 0.38}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.310000", "EXACTMASS": "431.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41NO4/c1-15(28)20-6-7-21-19-5-4-16-12-17(27-14-18(29)13-23(27)24(30)31)8-10-25(16,2)22(19)9-11-26(20,21)3/h16-23,29H,4-14H2,1-3H3,(H,30,31)/t16?,17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426588", "EXTRACTSCAN": "1202", "SCANS": "91", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "91", "INCHIAUX": "RHJFHVOHUWQFLB-NMWVVHSYSA-N", "FORMULA": "C26H41NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-3910700000-edf88250452690398314"}, "peaks": [[51.825611, 4037.377441], [55.05489, 4833.272949], [60.094299, 4339.545898], [64.90377, 4528.773438], [67.054878, 8726.066406], [68.050201, 62192.355469], [79.055031, 7317.659668], [81.070427, 61266.683594], [83.08625, 15839.808594], [86.060547, 309591.09375], [87.092163, 8642.276367], [91.05468, 12681.456055], [92.552818, 32799.863281], [93.070396, 43805.632812], [95.085953, 82642.835938], [97.101578, 5430.386719], [104.600571, 5256.294434], [105.06987, 35175.597656], [107.08577, 55563.105469], [109.10154, 56072.21875], [113.096352, 6027.769043], [114.055138, 21120.003906], [119.085571, 33233.328125], [119.107269, 4815.79834], [121.101379, 52386.171875], [123.116867, 14845.348633], [128.077408, 5666.217285], [131.085342, 15820.362305], [132.065384, 848101.25], [133.100983, 44435.179688], [135.116486, 64365.425781], [137.096024, 8740.510742], [144.080597, 14121.702148], [145.100601, 37211.753906], [147.116501, 52629.007812], [149.132172, 55055.003906], [151.111969, 10504.121094], [159.116394, 44727.632812], [161.131973, 51598.355469], [163.147537, 52324.027344], [171.116638, 8344.335938], [173.132004, 73253.203125], [175.147507, 42842.945312], [177.163544, 18349.845703], [185.132019, 12538.460938], [187.147812, 34041.667969], [189.163803, 14797.145508], [199.148453, 7888.441406], [201.163651, 59441.773438], [203.178452, 13353.279297], [205.160065, 7795.67627], [213.163467, 16380.141602], [217.195038, 6466.645508], [219.173325, 6268.609375], [227.17894, 31808.757812], [241.194824, 12099.174805], [243.210846, 7918.486816], [283.241455, 155553.09375], [283.273956, 7492.541504], [295.929596, 5840.083008], [301.254517, 27429.78125], [375.300934, 6962.497559], [389.352081, 18884.552734], [391.370544, 9500.410156], [414.345459, 35155.894531], [415.330292, 28399.375], [432.188599, 9136.141602], [432.309509, 1329345.75], [432.357422, 84595.734375]], "ms2_explained_intensity": 0.6139}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "434.326000", "EXACTMASS": "433.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CC(O)CC1C(=O)O", "INCHI": "InChI=1S/C26H43NO4/c1-15(27-14-18(29)13-23(27)24(30)31)20-6-7-21-19-5-4-16-12-17(28)8-10-25(16,2)22(19)9-11-26(20,21)3/h15-23,28-29H,4-14H2,1-3H3,(H,30,31)/t15?,16?,17-,18?,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426589", "EXTRACTSCAN": "1203", "SCANS": "92", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "92", "FORMULA": "C26H43NO4", "INCHIAUX": "UVELVXJWAVKGGQ-NABAJRFXSA-N", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-3910600000-41fea41cd0121d971532"}, "peaks": [[55.05492, 85221.679688], [61.929649, 67990.796875], [67.054787, 266270.28125], [68.05011, 301813.875], [79.054657, 229753.21875], [81.066223, 83197.601562], [81.070488, 1091440.125], [83.085838, 305298.65625], [86.055397, 110565.507812], [86.06057, 2205700.0], [86.954758, 65464.207031], [92.551888, 524812.6875], [93.070259, 730177.9375], [93.754112, 76569.734375], [93.975769, 71169.453125], [95.085907, 1583294.75], [97.101433, 138349.359375], [105.063698, 86731.007812], [105.070236, 433391.8125], [107.085808, 1057943.75], [109.101334, 1120945.375], [114.055077, 186141.328125], [119.085823, 483036.84375], [121.101196, 1242210.25], [123.116699, 631046.0], [130.064972, 101458.734375], [132.054977, 92433.296875], [132.065384, 6248125.0], [132.0755, 206039.484375], [133.100983, 529587.625], [133.785675, 73018.140625], [135.116592, 1409582.625], [137.13179, 213418.890625], [147.116699, 860450.75], [149.132263, 1836140.0], [151.148605, 94068.578125], [157.075607, 209588.109375], [159.067657, 171581.34375], [159.116486, 94626.953125], [160.071686, 78394.171875], [161.13205, 676129.25], [163.147995, 982185.625], [174.091095, 566962.3125], [175.094376, 320115.46875], [175.147751, 1463463.625], [177.163101, 394668.53125], [187.147125, 88940.820312], [189.163559, 1017806.875], [201.163544, 164949.625], [203.179108, 742662.3125], [215.178772, 210228.0], [229.195068, 215836.9375], [255.363525, 80305.804688], [259.241852, 156011.5], [260.11731, 675765.5625], [261.120972, 1049071.125], [285.256378, 1006487.0625], [408.803314, 77018.828125], [434.325439, 17456096.0]], "ms2_explained_intensity": 0.6069}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "434.326000", "EXACTMASS": "433.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CC(O)CC1C(=O)O", "INCHI": "InChI=1S/C26H43NO4/c1-15(27-14-18(29)13-23(27)24(30)31)20-6-7-21-19-5-4-16-12-17(28)8-10-25(16,2)22(19)9-11-26(20,21)3/h15-23,28-29H,4-14H2,1-3H3,(H,30,31)/t15?,16?,17-,18?,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426590", "EXTRACTSCAN": "1204", "SCANS": "93", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "93", "FORMULA": "C26H43NO4", "INCHIAUX": "UVELVXJWAVKGGQ-NABAJRFXSA-N", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-3910600000-8856a6ed6f998f294be8"}, "peaks": [[55.055019, 4875.913086], [67.054893, 29495.019531], [68.050163, 41433.226562], [68.48568, 4287.031738], [69.070396, 8011.265625], [76.70015, 4834.922363], [79.054733, 18892.351562], [81.066109, 8633.686523], [81.070457, 84867.101562], [83.086243, 29473.304688], [84.598602, 4622.588379], [84.604401, 4459.373535], [84.911209, 4938.373535], [86.055344, 12303.016602], [86.060539, 222991.5625], [91.054817, 8960.125], [92.54705, 12986.456055], [92.553139, 30824.089844], [93.070351, 62175.144531], [95.085892, 141842.0625], [97.10144, 8348.750977], [105.070137, 39384.25], [107.085739, 80889.46875], [109.101387, 96030.8125], [114.05481, 14101.145508], [119.085617, 43778.089844], [121.101288, 99786.609375], [123.116814, 54599.824219], [132.065399, 667998.8125], [133.101013, 48055.550781], [135.116684, 118357.101562], [137.132202, 18721.630859], [141.855103, 5551.388672], [144.080521, 10774.583008], [145.10144, 6890.473145], [147.116699, 48059.582031], [149.132324, 133229.765625], [151.147675, 5490.818359], [159.11644, 8110.183594], [160.074875, 7311.669434], [161.132065, 60099.433594], [163.147751, 95157.460938], [174.091354, 12965.026367], [175.13324, 11493.439453], [175.147812, 157692.296875], [177.164001, 43291.003906], [187.148132, 8469.991211], [189.163528, 83117.148438], [198.236404, 5834.104004], [201.162857, 15793.396484], [203.178802, 58940.113281], [215.179443, 19208.169922], [217.195068, 7767.228516], [223.915894, 6312.237305], [229.194077, 15759.603516], [234.479141, 6334.759766], [259.241608, 29155.117188], [285.256622, 102474.140625], [374.59549, 6884.047363], [388.766846, 5597.042969], [434.325409, 1381853.25]], "ms2_explained_intensity": 0.6464}, {"metadata": {"COMPOUND_NAME": "Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.352000", "EXACTMASS": "460.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H44N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22,25-28,32-33H,8-18H2,1-3H3/t20?,22?,25-,26+,27-,28-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426591", "EXTRACTSCAN": "1205", "SCANS": "94", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "94", "INCHIAUX": "ZAKMPAPVLVFVKS-TULDGHNMSA-N", "FORMULA": "C31H44N2O", "SELFIES": "[C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01qc-1932300000-2663c9fd1e443c14b0a8"}, "peaks": [[67.054733, 13357.942383], [70.065788, 28095.462891], [72.589348, 9649.791016], [79.05471, 44151.148438], [81.070442, 458049.40625], [83.085808, 21511.083984], [91.054527, 27476.607422], [92.550713, 86396.4375], [93.070038, 66982.648438], [95.085991, 120706.726562], [97.101387, 19071.212891], [99.362648, 11390.87793], [103.05452, 31421.617188], [105.070053, 85227.609375], [107.085899, 92879.101562], [109.101471, 88007.304688], [115.054428, 19034.277344], [117.070084, 55470.109375], [118.065308, 17997.890625], [119.085648, 72867.703125], [121.100967, 78316.007812], [123.116867, 26051.712891], [131.085495, 52474.789062], [132.081055, 24621.021484], [133.100983, 81806.554688], [135.11676, 109366.296875], [143.072525, 32885.554688], [144.080551, 2856498.75], [145.064743, 16780.566406], [145.101059, 98842.890625], [147.116425, 122393.039062], [149.132202, 123464.359375], [151.110855, 13314.014648], [159.116531, 108924.882812], [160.797028, 11700.918945], [161.107025, 240199.390625], [161.132309, 144282.140625], [163.110901, 11230.911133], [163.147812, 50705.800781], [165.127197, 14560.915039], [171.116745, 30161.121094], [173.132004, 120313.476562], [175.147552, 100773.820312], [177.162643, 14577.55957], [185.13205, 30291.201172], [187.147842, 158051.1875], [189.126419, 15014.848633], [189.16391, 90368.421875], [191.143341, 20271.740234], [199.148041, 42735.609375], [201.163727, 103905.9375], [203.179352, 35810.546875], [211.147263, 11688.333008], [213.163162, 58599.984375], [215.179123, 66247.101562], [217.194305, 41151.078125], [219.174545, 17605.378906], [227.179672, 61108.722656], [241.194794, 34762.972656], [248.103455, 11299.31543], [255.209991, 14813.597656], [257.2258, 51527.117188], [281.225616, 52507.007812], [283.241364, 1309911.0], [299.235809, 40845.195312], [301.251892, 116046.054688], [330.278259, 1248365.125], [340.165924, 16641.222656], [411.410461, 13244.130859], [420.298431, 12111.841797], [431.575775, 11750.742188], [444.325531, 56300.386719], [461.35144, 2117806.25], [556.451599, 14402.055664], [719.424744, 14464.370117]], "ms2_explained_intensity": 0.8015}, {"metadata": {"COMPOUND_NAME": "Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.352000", "EXACTMASS": "460.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H44N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22,25-28,32-33H,8-18H2,1-3H3/t20?,22?,25-,26+,27-,28-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426592", "EXTRACTSCAN": "1206", "SCANS": "95", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "95", "INCHIAUX": "ZAKMPAPVLVFVKS-TULDGHNMSA-N", "FORMULA": "C31H44N2O", "SELFIES": "[C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01ox-1910200000-53633cb077fea0c63161"}, "peaks": [[50.336609, 7381.054199], [51.25856, 19713.472656], [51.261189, 170128.125], [54.15554, 8067.888184], [55.054989, 22746.708984], [58.065781, 11639.651367], [67.055031, 58154.265625], [69.070473, 25325.076172], [69.371513, 11410.774414], [73.126617, 7345.373047], [78.067467, 15275.150391], [79.050743, 9615.149414], [79.05471, 62449.574219], [81.070473, 244731.109375], [83.085983, 22798.984375], [83.534073, 7625.78125], [85.190247, 7609.98877], [89.9701, 9422.249023], [91.054703, 77540.539062], [92.549767, 31964.191406], [93.070351, 199012.0625], [95.080383, 19671.412109], [95.08593, 237869.578125], [96.077751, 34323.796875], [97.07412, 16203.380859], [97.101486, 32463.621094], [98.060181, 14365.646484], [105.070099, 242721.703125], [107.079033, 18499.541016], [107.0858, 227107.890625], [109.065102, 11712.323242], [109.101418, 182052.6875], [115.054398, 22364.673828], [117.07, 137894.46875], [118.065491, 52409.078125], [119.077637, 17937.667969], [119.085587, 226351.09375], [121.101257, 264220.75], [123.116814, 79122.289062], [126.091423, 62148.519531], [126.834534, 11234.411133], [129.069748, 35124.195312], [130.065369, 17542.052734], [131.085388, 191030.703125], [132.080643, 44713.171875], [133.092957, 8870.123047], [133.100998, 409087.1875], [134.215454, 10140.038086], [135.116684, 151188.71875], [137.095856, 28357.904297], [137.132233, 36723.25], [141.659012, 9144.375], [142.078217, 12684.749023], [143.072723, 55387.546875], [143.08551, 63016.914062], [144.057007, 40911.359375], [144.061859, 32127.267578], [144.080582, 5569108.0], [144.104126, 43833.640625], [145.083847, 20268.3125], [145.101028, 235206.109375], [147.116623, 435661.71875], [147.128296, 23218.431641], [149.095718, 37106.761719], [149.132202, 235499.125], [151.111633, 65590.953125], [151.147888, 18259.119141], [155.060059, 25543.412109], [157.100723, 98130.929688], [158.108353, 11265.318359], [159.091675, 16560.068359], [159.116531, 441585.21875], [161.107117, 276938.53125], [161.132233, 313356.21875], [161.142456, 5773.773438], [163.112274, 16850.212891], [163.147751, 209865.03125], [165.163284, 11312.824219], [171.116333, 65217.105469], [172.124542, 12809.533203], [173.132172, 389194.4375], [175.147888, 160117.390625], [177.127197, 23821.701172], [177.163498, 34893.015625], [183.115097, 11924.267578], [185.132477, 111481.640625], [186.139389, 9874.005859], [187.147903, 256000.15625], [189.163879, 81387.34375], [199.14772, 122480.328125], [200.156097, 74071.0625], [201.163422, 129953.835938], [203.179352, 86645.453125], [212.155182, 11840.524414], [213.163528, 197022.28125], [214.171387, 15843.467773], [215.178802, 65276.152344], [217.195312, 11138.819336], [227.178741, 179766.28125], [228.186081, 11436.763672], [229.196671, 11509.976562], [241.194839, 29531.865234], [255.209579, 16961.496094], [257.22644, 24946.300781], [283.218597, 20768.140625], [283.241333, 955335.0], [283.273346, 23963.779297], [285.256195, 11394.984375], [288.145569, 15661.739258], [301.251129, 54435.3125], [318.277863, 20176.113281], [330.27829, 880855.375], [340.699097, 10935.154297], [444.324432, 18485.449219], [461.351501, 3267815.25], [474.88266, 11793.234375]], "ms2_explained_intensity": 0.7975}, {"metadata": {"COMPOUND_NAME": "Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.352000", "EXACTMASS": "460.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H44N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22,25-28,32-33H,8-18H2,1-3H3/t20?,22?,25-,26+,27-,28-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426593", "EXTRACTSCAN": "1207", "SCANS": "96", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "96", "INCHIAUX": "ZAKMPAPVLVFVKS-TULDGHNMSA-N", "FORMULA": "C31H44N2O", "SELFIES": "[C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01po-1921300000-5dd47544a31e801aa752"}, "peaks": [[67.054993, 4991.413086], [79.054703, 10958.05957], [81.070419, 98075.085938], [81.202377, 5921.967773], [91.054489, 15416.72168], [92.551033, 30988.113281], [93.070267, 13524.980469], [95.085876, 29523.404297], [105.070099, 61835.363281], [107.085518, 23557.988281], [109.10141, 30779.625], [115.054283, 5619.050781], [117.070267, 11843.833984], [119.085548, 30063.847656], [121.100983, 34269.449219], [123.11673, 7446.512695], [131.085205, 15544.84668], [132.080307, 7124.206055], [132.942749, 5615.428711], [133.101273, 36550.554688], [135.116623, 15717.74707], [144.080551, 638067.6875], [145.100998, 31774.990234], [147.116699, 41832.511719], [149.13237, 29978.179688], [157.101044, 7252.455078], [159.116577, 52624.917969], [161.106995, 98066.820312], [161.131958, 42551.332031], [163.147522, 20522.724609], [164.08194, 10568.130859], [173.132095, 51830.03125], [174.091522, 7727.013184], [175.147522, 40384.074219], [185.132645, 16476.199219], [187.147797, 36695.632812], [189.163651, 15764.745117], [191.085068, 27270.113281], [193.100998, 16891.248047], [199.147797, 14396.438477], [201.163651, 25587.15625], [203.179062, 10140.80957], [213.163666, 20776.222656], [214.200867, 5376.597656], [215.17923, 24317.482422], [217.195496, 11571.456055], [219.080322, 8341.214844], [221.304764, 6464.037109], [227.17981, 25417.029297], [252.066849, 5580.827148], [254.312927, 5690.351562], [257.225647, 10596.689453], [283.241394, 272580.09375], [301.251862, 34434.214844], [330.278198, 76282.5625], [340.168488, 92285.953125], [352.189148, 5835.03418], [443.332642, 7707.569336], [444.322815, 6888.503418], [461.248077, 22028.568359], [461.351288, 512420.8125], [461.420807, 8162.274414], [490.074615, 6453.210938], [611.90686, 6282.660156], [719.294617, 6699.661621]], "ms2_explained_intensity": 0.7765}, {"metadata": {"COMPOUND_NAME": "Taurine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "443.294000", "EXACTMASS": "425.26", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H39NO4S/c1-15(25)19-6-7-20-18-5-4-16-14-17(24-12-13-29(26,27)28)8-10-22(16,2)21(18)9-11-23(19,20)3/h16-21,24H,4-14H2,1-3H3,(H,26,27,28)/t16?,17?,18-,19+,20-,21-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426594", "EXTRACTSCAN": "1208", "SCANS": "97", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "97", "INCHIAUX": "YLEYQNDIPFTWGA-BDHKIMRESA-N", "FORMULA": "C23H39NO4S", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-004i-1930300000-a55cc3a3263ace0a0a5e"}, "peaks": [[50.982601, 3469.508057], [51.009819, 3495.022217], [56.84272, 4317.241211], [78.680588, 4195.331055], [80.050049, 8901.419922], [81.070343, 22311.076172], [92.547691, 9153.758789], [92.553993, 21172.904297], [93.070236, 11365.94043], [95.08567, 15318.47168], [96.238113, 4791.27832], [105.07016, 21302.253906], [107.085541, 16735.066406], [108.044533, 14711.155273], [109.101311, 11361.345703], [117.069969, 4610.658203], [119.085411, 15412.320312], [121.101143, 22194.857422], [125.071129, 43920.277344], [126.021957, 44740.738281], [126.07431, 9508.25293], [131.084961, 12985.097656], [133.101074, 24700.929688], [135.116669, 15461.048828], [137.132614, 6546.378418], [142.097275, 6122.904785], [143.084824, 6268.656738], [144.080078, 19251.939453], [145.100845, 16625.570312], [147.116364, 29977.90625], [149.131897, 22737.683594], [159.0681, 7278.110352], [159.116516, 34199.277344], [161.132553, 24396.294922], [163.147232, 11359.365234], [171.11702, 9322.303711], [173.131973, 31831.183594], [174.090942, 15253.12793], [175.093445, 5032.775879], [175.14743, 15005.910156], [185.131989, 6350.449219], [187.148209, 18798.316406], [199.147476, 7811.641113], [200.155487, 10629.301758], [201.163269, 12295.204102], [203.179321, 8779.223633], [213.16301, 20176.380859], [215.17926, 6280.408691], [227.17807, 10941.731445], [253.17012, 6532.585938], [268.114471, 7959.008301], [269.117188, 8775.591797], [283.241241, 112898.226562], [284.244812, 14126.913086], [300.011536, 5513.616699], [300.134308, 9715.584961], [426.26593, 208543.03125], [443.20047, 31142.296875]], "ms2_explained_intensity": 0.9097}, {"metadata": {"COMPOUND_NAME": "GABA_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "406.331000", "EXACTMASS": "405.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H43NO3/c1-16(26-14-4-5-23(28)29)20-8-9-21-19-7-6-17-15-18(27)10-12-24(17,2)22(19)11-13-25(20,21)3/h16-22,26-27H,4-15H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426595", "EXTRACTSCAN": "1209", "SCANS": "98", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "98", "FORMULA": "C25H43NO3", "INCHIAUX": "AVYCQKFNYLKPAW-RULMVHMPSA-N", "SELFIES": "[C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-3600900000-a4b17e84bc9e00dda6bb"}, "peaks": [[55.054829, 62325.140625], [67.054893, 281571.53125], [69.034119, 143980.28125], [69.070686, 56066.039062], [79.054672, 169050.5625], [81.070473, 739914.8125], [83.085869, 209543.296875], [86.060532, 711876.125], [87.039642, 79797.632812], [87.044579, 1188778.375], [91.054512, 82704.148438], [92.547447, 96300.726562], [92.553299, 228289.59375], [93.070236, 413282.28125], [95.08593, 1066185.625], [95.091972, 29233.068359], [97.083199, 51764.128906], [97.101517, 108689.664062], [101.581833, 58685.753906], [101.899384, 46608.449219], [104.070839, 1890041.125], [105.070053, 263913.03125], [107.085823, 580961.5625], [109.101372, 729364.8125], [119.085564, 386875.875], [121.101288, 817895.8125], [121.109421, 91663.304688], [123.116821, 374049.59375], [124.416611, 41947.679688], [133.101227, 294126.5], [135.116806, 688975.9375], [137.132416, 143568.078125], [145.101059, 77550.726562], [145.338348, 59278.019531], [147.116806, 403018.53125], [149.132294, 1381814.25], [151.148376, 52495.519531], [159.116257, 50561.976562], [161.132141, 535961.5], [163.147568, 621708.5], [163.423676, 52020.617188], [173.132141, 72150.453125], [175.147812, 924484.6875], [177.163376, 236515.671875], [187.147858, 74714.796875], [189.16333, 588508.25], [201.163498, 105669.867188], [203.179001, 367511.4375], [215.17923, 118231.328125], [217.193787, 71573.703125], [229.19458, 78452.507812], [243.210892, 83907.617188], [259.241577, 78563.382812], [285.257721, 565354.9375], [406.220184, 106373.234375], [406.33075, 16749835.0]], "ms2_explained_intensity": 0.4995}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.341000", "EXACTMASS": "421.334", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO/c1-20(31)25-11-12-26-24-10-9-22-19-23(30-18-15-21-7-5-4-6-8-21)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,22-27,30H,9-19H2,1-3H3/t22?,23?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426596", "EXTRACTSCAN": "1210", "SCANS": "99", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "99", "INCHIAUX": "BKPVFJKKUKPXBI-XVJZZDHWSA-N", "FORMULA": "C29H43NO", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00di-1920700000-7505d4b5209a37c37ebd"}, "peaks": [[59.289539, 66392.390625], [67.054787, 279961.65625], [69.07045, 67295.0], [79.054733, 189533.25], [81.070412, 2781932.0], [81.317093, 64739.613281], [83.086052, 223397.984375], [85.065323, 220423.171875], [91.054573, 190751.8125], [91.566788, 68489.945312], [92.553619, 266692.3125], [93.070396, 640958.1875], [95.085869, 1618604.5], [97.101646, 98570.15625], [105.070122, 8321477.0], [107.085648, 1078890.0], [109.101486, 969579.125], [117.070358, 94163.515625], [119.085587, 626337.1875], [121.039627, 133782.0625], [121.101334, 948707.75], [122.096443, 4839838.0], [123.116837, 453156.03125], [131.085464, 563165.5], [133.101013, 840002.1875], [135.116547, 1210946.75], [137.096161, 172254.625], [137.132278, 81941.070312], [138.065887, 221798.15625], [145.100922, 938753.125], [147.116623, 1090050.0], [149.132141, 1264104.625], [151.111679, 195718.59375], [157.100998, 110782.734375], [159.11644, 835751.0625], [161.132065, 1159802.625], [163.147781, 969738.0625], [165.127075, 82965.554688], [171.117188, 118997.28125], [173.132187, 1080720.5], [175.147629, 909863.8125], [177.127914, 83192.609375], [177.164078, 220117.34375], [179.143433, 83037.53125], [185.13266, 163076.71875], [187.147522, 1158547.5], [189.163635, 591258.75], [191.142929, 209525.921875], [199.14772, 325040.75], [201.163315, 1131496.875], [201.957977, 84550.460938], [203.178909, 126554.679688], [213.163101, 358048.65625], [215.179291, 291004.3125], [217.194534, 179435.890625], [219.174683, 96632.765625], [227.17868, 476396.21875], [241.195007, 212529.09375], [243.209061, 179699.046875], [257.226318, 247557.09375], [283.241333, 5447578.0], [283.273651, 108142.195312], [283.288635, 111430.914062], [301.25174, 790535.5], [348.621307, 87174.171875], [422.223907, 160142.265625], [422.341064, 27116808.0], [513.175598, 76090.382812]], "ms2_explained_intensity": 0.6266}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.341000", "EXACTMASS": "421.334", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO/c1-20(31)25-11-12-26-24-10-9-22-19-23(30-18-15-21-7-5-4-6-8-21)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,22-27,30H,9-19H2,1-3H3/t22?,23?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426597", "EXTRACTSCAN": "1211", "SCANS": "100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "100", "INCHIAUX": "BKPVFJKKUKPXBI-XVJZZDHWSA-N", "FORMULA": "C29H43NO", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00di-1920300000-d892642c20f3f4641153"}, "peaks": [[50.47541, 20082.390625], [53.039551, 26008.205078], [55.055111, 75947.789062], [63.318802, 19991.056641], [67.054977, 228020.5625], [69.070503, 117401.984375], [69.678123, 23802.800781], [72.364143, 24832.957031], [77.039383, 23787.626953], [79.05484, 318807.9375], [81.070473, 923958.0], [81.074387, 23145.371094], [83.086052, 107455.4375], [91.054657, 374515.75], [92.553482, 87533.390625], [93.070297, 756759.9375], [93.07592, 52697.789062], [95.049599, 51096.8125], [95.085938, 1001010.125], [97.10157, 136608.078125], [102.048042, 21903.84375], [103.05471, 47854.230469], [105.070137, 4855109.0], [105.583443, 44894.734375], [107.085747, 1065096.5], [107.093117, 40700.964844], [109.064987, 61946.941406], [109.101379, 840384.125], [111.117172, 33293.941406], [115.054703, 31609.302734], [117.069969, 323513.71875], [119.079002, 19488.369141], [119.085587, 1048379.1875], [121.094063, 26248.523438], [121.101242, 1091428.375], [122.096443, 3123754.5], [123.080559, 46818.949219], [123.116753, 354193.25], [125.095627, 27040.105469], [128.062424, 31015.445312], [129.070068, 138677.34375], [131.085419, 851929.375], [131.850342, 26828.402344], [133.101013, 1573608.125], [135.116608, 676098.9375], [137.096054, 101956.804688], [137.132523, 111950.929688], [142.077805, 30959.554688], [143.085312, 281613.28125], [144.09346, 71474.023438], [145.101044, 987812.9375], [146.109024, 32422.021484], [147.107208, 22068.113281], [147.116577, 1828321.375], [149.096069, 156539.390625], [149.132309, 791036.375], [151.111694, 203084.375], [151.147552, 51854.785156], [157.10083, 380870.21875], [158.109238, 57593.730469], [159.105331, 33469.207031], [159.116562, 2026983.0], [161.095825, 42649.160156], [161.118637, 56582.949219], [161.132187, 1328943.125], [163.111679, 58709.53125], [163.147797, 805051.625], [163.161575, 34515.003906], [165.164352, 49230.933594], [171.116455, 270157.125], [173.132187, 1726578.625], [175.14798, 576097.6875], [175.162994, 35922.371094], [177.126862, 50139.402344], [177.163879, 208997.921875], [183.116531, 45618.46875], [185.132248, 470208.71875], [186.141083, 71068.0625], [187.147736, 1089191.625], [187.163895, 59954.121094], [189.163345, 266099.0], [191.178101, 44264.460938], [197.134644, 33282.601562], [198.140244, 34216.15625], [199.119522, 37047.078125], [199.147903, 510272.5], [200.155731, 367923.71875], [201.163345, 490237.03125], [203.142014, 28811.214844], [203.179321, 307293.03125], [213.163345, 853942.75], [214.171478, 82113.765625], [215.179169, 307754.5625], [227.178864, 764085.4375], [227.200317, 43750.5625], [228.187881, 76227.109375], [229.19487, 43974.703125], [231.17363, 33229.582031], [239.178055, 46648.019531], [241.194916, 109638.773438], [242.011032, 28167.650391], [243.211029, 34475.605469], [254.202652, 74695.742188], [255.210159, 104645.71875], [257.226257, 107222.773438], [273.257324, 29179.699219], [274.367889, 28321.505859], [283.208649, 64320.574219], [283.217743, 44145.515625], [283.241394, 3008885.0], [301.252747, 146806.078125], [315.55249, 28307.869141], [325.72171, 30366.023438], [422.224518, 91902.023438], [422.340881, 12410775.0]], "ms2_explained_intensity": 0.7524}, {"metadata": {"COMPOUND_NAME": "Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.336000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(31)25-10-11-26-24-9-6-21-18-22(30-17-14-20-4-7-23(32)8-5-20)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,21-22,24-27,30,32H,6,9-18H2,1-3H3/t21?,22?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426598", "EXTRACTSCAN": "1212", "SCANS": "101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "101", "INCHIAUX": "OJIXZZOKQUXANX-XXISNLHBSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0079-1910300000-83f21029663c7f1032dd"}, "peaks": [[52.02029, 7046.516113], [52.192581, 5566.868652], [55.05505, 21003.578125], [67.055038, 52482.585938], [69.07045, 27755.953125], [79.05481, 81843.75], [81.07045, 185357.9375], [83.085999, 21749.957031], [91.054649, 116130.289062], [92.551689, 42495.824219], [93.070297, 192183.046875], [95.049393, 12514.415039], [95.08593, 203741.8125], [97.0644, 7864.985352], [97.101479, 27976.244141], [99.202423, 7031.794922], [103.054626, 22870.017578], [105.063103, 13987.392578], [105.070107, 237155.6875], [106.065376, 20533.214844], [107.085709, 228432.9375], [109.0942, 13048.217773], [109.101372, 182944.328125], [109.108841, 7597.602051], [109.582321, 11637.428711], [114.037376, 13420.327148], [117.070107, 62025.992188], [119.085587, 210236.15625], [121.064812, 1315887.25], [121.101151, 213343.390625], [123.080139, 9063.730469], [123.116676, 80500.679688], [129.069855, 22855.714844], [131.085342, 186378.875], [133.092758, 5896.155762], [133.100983, 342124.9375], [135.116669, 116986.859375], [137.095901, 21695.753906], [137.132217, 26442.876953], [138.091095, 401653.59375], [143.085236, 52923.722656], [144.081009, 12531.693359], [144.093033, 18880.052734], [145.100922, 217625.703125], [147.107315, 6755.030273], [147.116516, 397933.4375], [147.128479, 14809.183594], [149.096146, 34867.195312], [149.132217, 184685.984375], [151.111755, 40563.007812], [151.147873, 14120.324219], [157.100998, 96610.804688], [158.109161, 12324.209961], [159.116562, 421752.1875], [160.042831, 37274.859375], [160.856598, 5931.018066], [161.132263, 257296.84375], [163.111237, 11198.353516], [163.147781, 150188.421875], [165.1633, 7663.043945], [171.116302, 58185.894531], [172.124191, 9248.905273], [173.132126, 332334.71875], [174.091141, 28472.949219], [175.112518, 7859.07373], [175.147766, 120316.492188], [176.763687, 6637.984863], [177.126938, 13415.476562], [177.163116, 32029.957031], [183.11673, 7906.976074], [184.125061, 6470.895508], [185.132065, 113493.5625], [186.139877, 13545.217773], [187.147873, 227831.53125], [187.164215, 12479.011719], [189.163437, 54843.320312], [189.49054, 6053.039062], [191.178757, 9446.833008], [199.147812, 108956.460938], [200.156158, 67434.234375], [201.163452, 95095.265625], [203.179306, 68016.570312], [213.163177, 166034.71875], [214.171127, 15450.250977], [215.178894, 53535.902344], [219.416351, 6916.567383], [227.178986, 171218.328125], [228.186584, 12482.625977], [241.194672, 34210.855469], [254.202438, 14863.040039], [255.210175, 17075.570312], [257.225647, 17294.841797], [265.133118, 27018.140625], [283.241302, 637407.25], [301.252014, 23464.484375], [332.431335, 6390.40918], [438.211884, 25846.466797], [438.230164, 14034.061523], [438.335602, 2544994.25], [438.459045, 16644.46875]], "ms2_explained_intensity": 0.7552}, {"metadata": {"COMPOUND_NAME": "Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.336000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(31)25-10-11-26-24-9-6-21-18-22(30-17-14-20-4-7-23(32)8-5-20)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,21-22,24-27,30,32H,6,9-18H2,1-3H3/t21?,22?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426599", "EXTRACTSCAN": "1213", "SCANS": "102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "102", "INCHIAUX": "OJIXZZOKQUXANX-XXISNLHBSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-001r-3940100000-a54214c439a32448e155"}, "peaks": [[67.054832, 26737.976562], [69.273849, 10447.783203], [75.732162, 11436.547852], [79.054787, 65330.101562], [81.065514, 19457.611328], [81.070427, 729072.625], [81.075371, 23139.033203], [83.085716, 13841.007812], [91.054672, 57898.441406], [92.550636, 85598.898438], [93.070229, 132929.234375], [95.049248, 17606.880859], [95.085861, 128431.25], [97.101471, 30632.947266], [103.05439, 19373.333984], [105.07016, 111128.4375], [107.085808, 118756.460938], [109.101463, 88207.453125], [119.085388, 89555.78125], [121.039909, 14307.915039], [121.064819, 722726.25], [121.073624, 25324.871094], [121.101196, 93547.640625], [123.116951, 47385.214844], [131.085403, 48423.289062], [133.101028, 117706.070312], [135.116592, 97062.804688], [136.056305, 27311.435547], [138.066849, 12987.974609], [138.090988, 226590.8125], [145.101059, 98694.664062], [147.116608, 132889.359375], [149.132401, 115643.257812], [159.116455, 121645.445312], [161.132111, 133394.0], [163.147858, 41138.738281], [169.769928, 13341.058594], [171.116394, 14382.493164], [173.132019, 124944.554688], [175.147903, 120844.882812], [177.164124, 17609.638672], [185.13179, 24544.730469], [187.147827, 169926.90625], [189.163849, 99679.882812], [192.793671, 14003.275391], [199.148026, 33925.675781], [201.163773, 108855.164062], [203.179214, 34927.921875], [213.164062, 48802.160156], [215.178329, 57930.902344], [217.195282, 26910.275391], [220.19545, 12782.251953], [227.178696, 82668.085938], [255.210251, 17857.386719], [257.226471, 39029.859375], [281.628021, 12196.741211], [283.218201, 22172.769531], [283.241302, 1162644.375], [301.251556, 82980.179688], [311.958435, 14434.546875], [353.603973, 13410.726562], [438.335938, 684595.625]], "ms2_explained_intensity": 0.8547}, {"metadata": {"COMPOUND_NAME": "Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.336000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(31)25-10-11-26-24-9-6-21-18-22(30-17-14-20-4-7-23(32)8-5-20)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,21-22,24-27,30,32H,6,9-18H2,1-3H3/t21?,22?,24-,25+,26-,27-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:4395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426600", "EXTRACTSCAN": "1214", "SCANS": "103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "103", "INCHIAUX": "OJIXZZOKQUXANX-XXISNLHBSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000i-1930300000-ae0038b51da52a516693"}, "peaks": [[51.470051, 3698.454102], [54.109989, 4385.584961], [56.666931, 4158.42627], [57.070572, 4483.533203], [67.054626, 5269.199707], [70.852654, 4753.147461], [81.070557, 26927.994141], [83.085808, 6033.086426], [88.09333, 5159.88916], [91.054398, 8544.443359], [92.548866, 15410.176758], [92.555107, 12342.274414], [93.070297, 12005.604492], [95.086197, 24873.826172], [96.089119, 7604.593262], [102.931824, 5445.524902], [105.070007, 35132.378906], [106.07341, 15085.073242], [107.085892, 29129.894531], [108.088966, 10407.894531], [109.101311, 14628.44043], [110.06015, 36170.210938], [111.063477, 10444.59082], [117.069763, 15118.569336], [119.08532, 18912.419922], [120.088623, 9594.037109], [121.039413, 11142.841797], [121.10067, 11408.667969], [123.116791, 14553.662109], [131.085251, 22765.712891], [132.088715, 13602.758789], [133.100815, 40578.011719], [134.10408, 23085.314453], [135.116257, 21062.039062], [136.119705, 7444.196777], [137.095856, 7250.162109], [138.065979, 11513.852539], [139.069321, 5674.964355], [143.085571, 9119.246094], [145.100845, 29949.966797], [146.104126, 16221.832031], [147.116623, 45252.410156], [148.119629, 29106.888672], [149.132858, 5800.272461], [157.10112, 11659.919922], [158.10434, 6612.85498], [159.116714, 30237.474609], [160.119919, 22655.863281], [161.132217, 21927.708984], [162.135559, 12354.00293], [163.147446, 11607.123047], [171.117264, 7076.347656], [173.132187, 15134.707031], [174.135406, 17462.462891], [175.148148, 6385.525879], [176.150711, 6123.060547], [178.56575, 7794.130859], [185.131622, 7241.762207], [186.135529, 7222.877441], [187.14769, 17194.226562], [187.283035, 5209.707031], [188.150513, 14989.867188], [189.16304, 6733.740234], [199.147522, 7306.259277], [200.152145, 14869.282227], [201.161835, 14973.136719], [202.166458, 7142.308105], [213.163101, 15963.243164], [214.167114, 23690.412109], [215.179001, 12041.014648], [216.182098, 12911.056641], [227.178848, 7745.449219], [228.130829, 5407.044434], [228.18187, 16630.623047], [255.208069, 8435.629883], [256.212616, 6224.264648], [271.242004, 5851.458008], [272.245911, 13753.694336], [281.519745, 5703.70166], [284.244263, 5734.96582], [297.256683, 25919.796875], [298.26001, 76183.382812], [306.114929, 5506.744141], [360.972992, 5764.697266], [380.011139, 5993.785156], [439.343109, 302473.71875]], "ms2_explained_intensity": 0.4438}, {"metadata": {"COMPOUND_NAME": "Taurine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "443.294000", "EXACTMASS": "425.26", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H39NO4S/c1-15(24-12-13-29(26,27)28)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-16,18-21,24H,4-14H2,1-3H3,(H,26,27,28)/t15?,16?,18-,19+,20-,21-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426601", "EXTRACTSCAN": "1215", "SCANS": "104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "104", "INCHIAUX": "ZDVIYUYPEQZDHN-IQVSZQIHSA-N", "FORMULA": "C23H39NO4S", "SELFIES": "[C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1930300000-a55cc3a3263ace0a0a5e"}, "peaks": [[50.982601, 3469.508057], [51.009819, 3495.022217], [56.84272, 4317.241211], [78.680588, 4195.331055], [80.050049, 8901.419922], [81.070343, 22311.076172], [92.547691, 9153.758789], [92.553993, 21172.904297], [93.070236, 11365.94043], [95.08567, 15318.47168], [96.238113, 4791.27832], [105.07016, 21302.253906], [107.085541, 16735.066406], [108.044533, 14711.155273], [109.101311, 11361.345703], [117.069969, 4610.658203], [119.085411, 15412.320312], [121.101143, 22194.857422], [125.071129, 43920.277344], [126.021957, 44740.738281], [126.07431, 9508.25293], [131.084961, 12985.097656], [133.101074, 24700.929688], [135.116669, 15461.048828], [137.132614, 6546.378418], [142.097275, 6122.904785], [143.084824, 6268.656738], [144.080078, 19251.939453], [145.100845, 16625.570312], [147.116364, 29977.90625], [149.131897, 22737.683594], [159.0681, 7278.110352], [159.116516, 34199.277344], [161.132553, 24396.294922], [163.147232, 11359.365234], [171.11702, 9322.303711], [173.131973, 31831.183594], [174.090942, 15253.12793], [175.093445, 5032.775879], [175.14743, 15005.910156], [185.131989, 6350.449219], [187.148209, 18798.316406], [199.147476, 7811.641113], [200.155487, 10629.301758], [201.163269, 12295.204102], [203.179321, 8779.223633], [213.16301, 20176.380859], [215.17926, 6280.408691], [227.17807, 10941.731445], [253.17012, 6532.585938], [268.114471, 7959.008301], [269.117188, 8775.591797], [283.241241, 112898.226562], [284.244812, 14126.913086], [300.011536, 5513.616699], [300.134308, 9715.584961], [426.26593, 208543.03125], [443.20047, 31142.296875]], "ms2_explained_intensity": 0.9097}, {"metadata": {"COMPOUND_NAME": "Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426602", "EXTRACTSCAN": "1216", "SCANS": "105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "105", "INCHIAUX": "VVIBKJPBCHNBJT-AHEUAYEZSA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2930100000-ab7b0cc18edb073ae2d2"}, "peaks": [[55.055168, 14630.762695], [64.842789, 7890.860352], [67.054787, 27940.810547], [69.070709, 21644.072266], [70.293373, 8392.941406], [79.05481, 64218.714844], [79.086029, 10086.003906], [81.070473, 207627.890625], [81.074944, 18688.896484], [83.086082, 13156.939453], [86.096901, 153481.265625], [91.054573, 62126.839844], [92.552559, 69769.625], [93.070374, 103762.96875], [95.085953, 166642.65625], [95.091568, 15937.650391], [97.101677, 23767.072266], [105.070168, 172643.5625], [107.085739, 150631.125], [109.101334, 109731.070312], [117.07032, 45935.703125], [119.085609, 189738.65625], [121.101242, 158318.890625], [123.116707, 48787.46875], [129.070389, 17749.025391], [131.085403, 134500.453125], [132.065323, 33048.367188], [132.101837, 315217.03125], [133.100983, 270582.3125], [135.116669, 115522.960938], [137.096054, 13953.753906], [137.132828, 20629.666016], [143.085785, 30594.650391], [144.080856, 68940.578125], [144.090973, 10194.09375], [145.100861, 142881.703125], [147.116577, 285288.5625], [149.09613, 32723.132812], [149.132339, 163586.4375], [151.111923, 32042.865234], [151.14772, 16879.429688], [155.409286, 10777.039062], [157.075974, 12995.588867], [157.100891, 75175.5625], [158.108932, 18429.734375], [159.116592, 313841.5625], [161.13237, 212766.21875], [163.112289, 19283.226562], [163.147751, 166162.609375], [165.163559, 12764.53125], [171.116302, 48827.476562], [173.132187, 319081.96875], [173.146835, 13129.999023], [175.147797, 118671.984375], [177.163712, 27917.109375], [185.132416, 98387.046875], [186.140961, 15858.262695], [187.147888, 203398.671875], [189.163635, 46682.628906], [197.131943, 12478.732422], [198.771072, 12894.674805], [199.147858, 93968.34375], [200.155792, 54967.792969], [201.16394, 92102.476562], [203.17868, 75632.023438], [213.16333, 168722.3125], [214.171341, 11493.066406], [215.178558, 76028.578125], [227.178833, 202488.671875], [228.187668, 12618.411133], [241.195053, 22133.824219], [255.212021, 19752.865234], [257.226807, 14672.454102], [262.134888, 23278.882812], [272.119598, 26054.515625], [283.213837, 16381.131836], [283.241364, 980153.75], [290.128265, 13960.695312], [291.475189, 10344.741211], [301.252777, 46640.503906], [401.252869, 11356.048828], [417.061127, 12274.78125], [432.221161, 34837.421875], [432.294098, 20928.935547], [432.348328, 596862.875]], "ms2_explained_intensity": 0.8853}, {"metadata": {"COMPOUND_NAME": "Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426603", "EXTRACTSCAN": "1217", "SCANS": "106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "106", "INCHIAUX": "VVIBKJPBCHNBJT-AHEUAYEZSA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2930600000-1226e22f4e07c95d3644"}, "peaks": [[60.090408, 23292.777344], [60.721729, 27085.748047], [65.546631, 36781.386719], [67.054893, 82855.671875], [69.070557, 31787.111328], [71.59314, 27555.941406], [79.054764, 94021.242188], [81.066772, 30639.326172], [81.070541, 365145.25], [83.086037, 80764.46875], [85.065376, 56607.21875], [86.096939, 1668952.125], [89.370949, 27115.152344], [91.054848, 52508.257812], [92.553482, 198366.921875], [93.070374, 203040.6875], [94.105873, 31076.408203], [95.085922, 656342.0], [97.101357, 48551.566406], [105.070282, 210746.4375], [107.085747, 398704.84375], [109.101418, 457348.0], [116.106361, 29541.59375], [117.070152, 34332.644531], [119.085663, 354187.1875], [121.101212, 496353.34375], [123.116837, 167307.5], [131.085419, 184814.03125], [132.101761, 2773819.75], [133.10112, 331575.5625], [135.116684, 626437.375], [137.095779, 84269.625], [137.131958, 51958.304688], [145.100998, 429038.5], [147.116608, 511357.78125], [149.132309, 537696.625], [151.111664, 151199.8125], [157.101242, 47042.84375], [158.676682, 41026.710938], [159.116577, 530140.6875], [161.132233, 542979.4375], [163.147766, 497569.75], [165.126785, 105857.703125], [173.132294, 548977.5], [175.147858, 351123.53125], [177.126984, 63849.132812], [177.163376, 147164.171875], [179.119049, 32900.945312], [179.143158, 52109.800781], [185.132217, 53906.453125], [187.147888, 522240.40625], [189.163773, 179859.171875], [190.697433, 35825.328125], [191.142639, 133961.28125], [199.148071, 105473.617188], [201.1633, 720168.3125], [203.179642, 74834.648438], [205.158859, 105342.1875], [213.163254, 186976.40625], [215.178986, 102991.84375], [217.195221, 86529.585938], [219.174301, 113377.015625], [227.178558, 363694.28125], [241.194382, 128840.9375], [243.209732, 101976.6875], [255.210144, 102622.367188], [257.225861, 179618.328125], [283.209259, 48824.976562], [283.241425, 1893639.75], [283.273285, 52545.65625], [301.251953, 408800.21875], [386.341003, 86826.601562], [432.346436, 8884568.0], [465.274994, 40408.792969], [807.291931, 38649.082031], [884.657227, 41986.453125]], "ms2_explained_intensity": 0.672}, {"metadata": {"COMPOUND_NAME": "Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b2.mzML:scan:2142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426604", "EXTRACTSCAN": "1218", "SCANS": "107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "107", "INCHIAUX": "VVIBKJPBCHNBJT-AHEUAYEZSA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-1930100000-75e21237078ced8e1e18"}, "peaks": [[54.569839, 69336.398438], [55.055, 106380.140625], [58.79829, 58783.148438], [67.054832, 284636.90625], [69.070396, 233244.65625], [79.054657, 354343.1875], [81.070396, 1244125.75], [83.085953, 170663.03125], [84.334297, 74955.734375], [86.096939, 1530347.5], [91.054703, 489559.71875], [92.547089, 175575.4375], [92.553299, 474231.0], [93.070267, 1083824.25], [95.085876, 1411704.75], [97.101372, 158268.125], [102.939247, 76271.398438], [105.070152, 1358671.625], [107.085762, 1441727.875], [109.101387, 1073769.0], [117.069679, 397208.78125], [119.085533, 1508298.875], [121.101173, 1642778.0], [121.108467, 47026.839844], [123.080467, 130660.53125], [123.116753, 507488.59375], [124.702553, 74485.125], [129.069611, 156407.328125], [131.085297, 1220425.0], [132.101715, 3054175.5], [133.100967, 2456433.0], [135.116623, 916868.1875], [137.095734, 129972.796875], [137.132034, 237235.8125], [143.085648, 429288.4375], [144.093231, 131323.015625], [145.100922, 1443956.5], [147.107605, 49694.355469], [147.116547, 3050472.5], [147.128479, 138638.609375], [149.096161, 207931.125], [149.132217, 1723419.5], [151.111603, 461465.125], [157.100983, 697313.1875], [159.103134, 143867.671875], [159.116516, 3217546.75], [161.132034, 2066763.5], [161.144791, 118350.710938], [163.112259, 106183.3125], [163.147614, 1413947.75], [165.1259, 97193.59375], [165.163849, 171020.328125], [171.115997, 421590.5], [173.132263, 3029347.75], [175.112091, 88112.304688], [175.14769, 1143059.5], [177.163788, 293616.34375], [185.132202, 708661.625], [186.140686, 162496.90625], [187.147812, 1781616.0], [189.163376, 416605.96875], [199.14772, 894194.1875], [200.155548, 323632.25], [201.163162, 725542.4375], [203.17897, 495140.9375], [213.163284, 1863842.75], [214.1716, 91064.351562], [215.179382, 496303.0], [227.178879, 1243834.75], [241.194427, 229184.125], [254.20256, 128795.710938], [255.210556, 173510.5], [257.225342, 174518.140625], [283.241333, 9001857.0], [290.128204, 123194.5625], [301.25119, 472626.375], [339.378754, 78479.25], [342.567444, 88854.328125], [432.284912, 96091.90625], [432.346527, 6814809.5]], "ms2_explained_intensity": 0.8807}, {"metadata": {"COMPOUND_NAME": "Asparagine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "405.274000", "EXACTMASS": "404.268", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CC(N)=O)C(=O)O)CCC12", "INCHI": "InChI=1S/C23H36N2O4/c1-22-9-7-14(26)11-13(22)3-4-15-16-5-6-19(23(16,2)10-8-17(15)22)25-18(21(28)29)12-20(24)27/h3,14-19,25-26H,4-12H2,1-2H3,(H2,24,27)(H,28,29)/t14-,15?,16?,17?,18?,19?,22?,23?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426605", "EXTRACTSCAN": "1219", "SCANS": "108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "108", "FORMULA": "C23H36N2O4", "INCHIAUX": "MZNIMVWSBKRBQQ-AJNFMNIFSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring1][Ring1][#C]", "SPLASH": "splash10-0a4j-1912500000-83315d95767e61f83a24"}, "peaks": [[55.054939, 8790.418945], [60.045059, 7773.938965], [67.054916, 49624.515625], [69.070213, 17418.140625], [74.02401, 27962.673828], [74.02742, 5056.704102], [79.054718, 59043.902344], [80.800827, 5314.113281], [81.070427, 213623.921875], [87.050484, 7480.032715], [87.055748, 140302.765625], [88.03978, 13131.508789], [91.054718, 120712.875], [91.690079, 5356.398438], [92.548111, 12009.949219], [92.554283, 19734.054688], [93.070328, 134913.125], [93.287697, 5287.253418], [95.049362, 7296.548828], [95.080261, 9686.616211], [95.085907, 120117.679688], [97.065033, 14168.036133], [97.101143, 8968.948242], [101.316757, 6803.412598], [103.054497, 6051.985352], [105.063217, 11755.973633], [105.070122, 217227.5625], [107.085709, 165663.671875], [109.064613, 14344.230469], [109.101311, 83351.71875], [114.05513, 14263.535156], [116.034393, 34856.03125], [117.07, 117629.015625], [119.08551, 165075.546875], [121.093239, 10951.916016], [121.101196, 136330.359375], [123.080437, 6575.842285], [123.116867, 60329.703125], [128.061996, 8328.71582], [129.069565, 27273.306641], [130.077118, 20225.175781], [131.075897, 13598.963867], [131.085358, 202181.09375], [133.060623, 475202.21875], [133.100983, 496633.78125], [133.109543, 7776.237305], [133.116028, 8507.744141], [135.116562, 138054.265625], [136.017334, 6354.233887], [137.132568, 11926.466797], [143.085419, 64489.761719], [144.093048, 25111.541016], [145.100922, 649935.3125], [145.110352, 9263.473633], [145.113007, 12642.886719], [147.116516, 498601.5625], [147.133698, 9356.060547], [149.132339, 67760.632812], [151.111206, 24247.853516], [157.100922, 93694.273438], [159.116531, 694627.8125], [159.126892, 10059.408203], [161.132111, 150140.875], [163.111435, 97524.648438], [171.116379, 69200.296875], [173.117661, 10493.0], [173.132156, 154615.9375], [175.147507, 50910.09375], [177.126816, 14715.983398], [183.116241, 10139.217773], [185.132141, 100249.5625], [187.147659, 58195.625], [189.163254, 41263.613281], [197.132141, 21626.097656], [199.147736, 135212.34375], [201.164154, 7324.73877], [211.14743, 18147.533203], [213.163254, 147859.9375], [213.183395, 8493.820312], [215.178848, 14777.953125], [225.163605, 8537.844727], [227.179077, 29682.931641], [229.960693, 6537.467285], [253.194031, 79745.203125], [255.210052, 590127.3125], [271.204742, 18342.835938], [273.222504, 12078.887695], [305.302948, 6558.088379], [346.236755, 1165975.375], [359.268433, 139691.21875], [388.245453, 29465.882812], [405.273712, 3116191.0], [405.383057, 22019.765625]], "ms2_explained_intensity": 0.7194}, {"metadata": {"COMPOUND_NAME": "Glycine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "348.253000", "EXACTMASS": "347.246", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(=O)O)CCC12", "INCHI": "InChI=1S/C21H33NO3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(22-12-19(24)25)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3,(H,24,25)/t14-,15?,16?,17?,18?,20?,21?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426606", "EXTRACTSCAN": "1220", "SCANS": "109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "109", "FORMULA": "C21H33NO3", "INCHIAUX": "AVNJWHXVQCADSL-HFMUPVQQSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C][Ring1][#C][Ring1][O]", "SPLASH": "splash10-0002-1925000000-64e90f5f6af5838d6737"}, "peaks": [[52.650452, 3754.804443], [56.278889, 4261.341797], [66.110489, 3893.489502], [67.054733, 17202.011719], [76.039917, 46002.050781], [79.054733, 15057.460938], [81.070396, 78501.289062], [91.054657, 29195.947266], [92.546089, 6177.214844], [92.552612, 43595.296875], [93.070229, 44772.917969], [95.085999, 42017.054688], [97.174988, 4557.54541], [102.703117, 4375.72168], [105.070152, 56977.746094], [107.08577, 61274.160156], [109.101501, 29996.007812], [117.069939, 34659.824219], [119.085457, 48859.1875], [121.101181, 53035.246094], [123.116783, 19201.166016], [125.704292, 4685.797363], [130.077316, 8698.975586], [131.085495, 65635.625], [133.101028, 193600.4375], [135.116531, 57670.210938], [137.132141, 5735.428711], [143.085114, 22683.925781], [144.093353, 6510.568848], [145.100937, 272984.53125], [147.116531, 190713.015625], [149.132324, 29148.498047], [151.111618, 14596.333008], [157.101135, 34800.175781], [159.103317, 12399.960938], [159.116501, 290136.0625], [161.132111, 68284.773438], [163.111343, 41356.128906], [163.148865, 5302.257812], [171.116455, 22401.527344], [171.667862, 4565.467773], [173.132111, 62573.785156], [175.147568, 22236.878906], [185.132019, 34850.300781], [187.148026, 25606.955078], [189.163528, 15822.333984], [199.147644, 59969.050781], [202.969482, 11140.279297], [204.972595, 9609.708984], [213.163162, 63224.316406], [215.178589, 10422.443359], [223.883957, 6175.038574], [227.178925, 15541.835938], [253.193481, 10560.28125], [255.20993, 298904.28125], [271.205292, 20110.527344], [281.570068, 5592.087402], [302.245941, 10606.617188], [329.381683, 5163.059082], [348.252411, 1131403.875], [447.136871, 5146.833008], [454.370789, 5179.162598], [718.679077, 9766.820312]], "ms2_explained_intensity": 0.6694}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "406.257000", "EXACTMASS": "405.252", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CC(=O)O)C(=O)O)CCC12", "INCHI": "InChI=1S/C23H35NO5/c1-22-9-7-14(25)11-13(22)3-4-15-16-5-6-19(23(16,2)10-8-17(15)22)24-18(21(28)29)12-20(26)27/h3,14-19,24-25H,4-12H2,1-2H3,(H,26,27)(H,28,29)/t14-,15?,16?,17?,18?,19?,22?,23?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426607", "EXTRACTSCAN": "1221", "SCANS": "110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "110", "FORMULA": "C23H35NO5", "INCHIAUX": "AUARMYJKHGLLTA-AJNFMNIFSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring1][Ring1][#C]", "SPLASH": "splash10-0a4i-1911400000-e2de011c27f219ec566d"}, "peaks": [[61.642101, 7786.28125], [67.054817, 37398.574219], [69.070427, 9901.750977], [74.024239, 34362.679688], [79.054741, 27337.335938], [81.070473, 151398.59375], [82.073959, 22689.980469], [87.055527, 66764.796875], [88.039627, 33722.929688], [91.054779, 72306.132812], [92.058418, 10266.69043], [92.549553, 37038.269531], [93.070267, 100412.515625], [94.073479, 13619.451172], [95.085999, 76169.0], [96.08918, 13522.420898], [97.065163, 9124.00293], [101.567833, 9254.529297], [102.452133, 9253.211914], [105.070122, 156930.921875], [106.073418, 32240.332031], [107.085716, 118731.289062], [108.088638, 21471.160156], [109.101311, 82535.101562], [110.10437, 14768.15625], [114.111778, 7835.546875], [115.351067, 10353.086914], [116.034081, 55203.582031], [116.070663, 12816.642578], [117.070053, 67683.039062], [118.073303, 18436.0], [119.085472, 109388.125], [120.088814, 29451.763672], [121.101143, 104418.421875], [122.10453, 29607.685547], [123.07962, 8127.337891], [123.116783, 33443.394531], [127.539467, 8409.515625], [129.070084, 11878.606445], [130.078018, 10820.392578], [131.085327, 136893.421875], [132.089035, 32733.283203], [133.050552, 15648.676758], [133.060547, 263674.90625], [133.100937, 332110.09375], [134.044586, 167353.296875], [134.064392, 62303.851562], [134.104385, 98932.453125], [135.116318, 115064.414062], [136.119705, 33309.75], [141.540405, 8745.37793], [143.085556, 33566.367188], [144.092316, 12817.416992], [145.089264, 22036.238281], [145.100952, 503762.40625], [146.104233, 157663.359375], [147.116547, 380147.6875], [147.128357, 18853.898438], [148.11998, 118555.453125], [149.132217, 56146.933594], [150.13588, 12123.472656], [151.111252, 24031.220703], [157.101074, 65585.132812], [158.10437, 16994.015625], [159.103104, 19707.820312], [159.116531, 496498.875], [160.119812, 185012.21875], [161.132294, 115335.773438], [162.135666, 38983.828125], [163.111313, 94820.0625], [164.114883, 36160.367188], [171.116501, 47141.265625], [172.119568, 18825.929688], [173.13205, 90648.859375], [174.135437, 45681.578125], [175.147781, 43817.882812], [176.151276, 13187.173828], [177.127731, 11014.581055], [185.131851, 68109.945312], [186.136307, 47564.136719], [187.148117, 38230.117188], [188.150131, 14410.649414], [189.163834, 23081.005859], [199.147659, 101854.976562], [200.151001, 67104.59375], [213.163177, 126105.046875], [214.166977, 63518.019531], [226.519287, 10223.052734], [227.177719, 18465.009766], [228.182053, 18698.525391], [253.194534, 28475.267578], [254.198029, 44501.042969], [255.210022, 350981.15625], [255.230728, 8790.458984], [256.213409, 287283.03125], [271.205566, 13444.439453], [303.126373, 8751.883789], [337.177704, 8958.647461], [346.237122, 90713.140625], [347.240051, 652202.9375], [347.272949, 11526.388672], [360.27356, 81062.632812], [378.226532, 9274.00293], [388.228973, 30651.951172], [389.250214, 14245.649414], [406.276001, 2552761.5], [776.072571, 10529.75], [839.958923, 10640.027344]], "ms2_explained_intensity": 0.479}, {"metadata": {"COMPOUND_NAME": "Tyrosine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "454.294000", "EXACTMASS": "453.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3ccc(O)cc3)C(=O)O)CCC12", "INCHI": "InChI=1S/C28H39NO4/c1-27-13-11-20(31)16-18(27)5-8-21-22-9-10-25(28(22,2)14-12-23(21)27)29-24(26(32)33)15-17-3-6-19(30)7-4-17/h3-7,20-25,29-31H,8-16H2,1-2H3,(H,32,33)/t20-,21?,22?,23?,24?,25?,27?,28?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426608", "EXTRACTSCAN": "1222", "SCANS": "111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "111", "FORMULA": "C28H39NO4", "INCHIAUX": "OELJDHDWKBUDRE-NPNZAGFHSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]", "SPLASH": "splash10-0udi-1913600000-8efc8c8d8256a4669df2"}, "peaks": [[63.099602, 4555.478027], [63.711571, 4792.366699], [65.247971, 6177.037109], [67.054962, 10168.097656], [70.065567, 13194.566406], [75.229507, 4455.477051], [79.054802, 7617.85498], [81.070396, 34699.527344], [83.292686, 5674.427246], [86.242241, 6412.333008], [90.037621, 33812.453125], [91.054581, 27508.3125], [92.548363, 8093.250488], [92.55439, 15109.126953], [93.070198, 23884.847656], [93.585083, 5532.353027], [95.085907, 28202.287109], [100.021782, 14316.322266], [102.037529, 7225.322266], [104.053001, 13690.80957], [105.070091, 47257.894531], [107.085823, 36793.613281], [109.101372, 22788.664062], [117.069923, 21981.982422], [118.032013, 15405.422852], [119.04882, 7009.631836], [119.085442, 42223.449219], [121.101357, 28701.355469], [123.043823, 15163.332031], [123.11673, 14645.37793], [128.531769, 5171.368652], [129.069626, 6736.189453], [131.085052, 37353.238281], [132.047607, 12386.993164], [133.100906, 109152.03125], [135.116943, 31363.091797], [136.0755, 39461.738281], [143.085281, 17749.140625], [145.100906, 92372.273438], [147.043686, 10801.642578], [147.116379, 65517.824219], [149.132782, 16136.275391], [150.058105, 84056.265625], [151.111725, 12494.636719], [157.100616, 39181.246094], [159.116623, 118474.484375], [161.132172, 27172.025391], [162.058517, 7797.160645], [163.111191, 16259.833008], [165.054291, 54996.40625], [166.085098, 8322.267578], [171.116272, 32205.414062], [173.131607, 30908.236328], [175.147476, 11981.226562], [177.128418, 5660.834961], [182.080887, 55143.691406], [184.124008, 8005.499023], [185.132294, 38665.152344], [187.147797, 11608.921875], [189.163589, 7637.359375], [197.133484, 7070.865234], [199.147507, 51789.402344], [201.163651, 9263.973633], [211.148376, 5877.091309], [213.163422, 72568.9375], [215.179443, 11812.636719], [227.179184, 13876.039062], [239.179001, 10077.577148], [241.194641, 55484.082031], [255.21051, 51785.582031], [257.246582, 5915.319824], [263.227539, 6203.280273], [269.188171, 7755.864746], [270.322113, 6275.147949], [287.200836, 10284.9375], [290.246521, 5792.41748], [299.94754, 5504.212402], [304.226349, 9925.993164], [305.210205, 45230.757812], [314.246124, 51379.71875], [342.24173, 246713.828125], [348.234192, 11991.583984], [376.230103, 115568.210938], [394.23996, 6851.380859], [394.454437, 5754.404297], [402.261841, 14706.142578], [404.224854, 65025.609375], [408.289673, 27575.302734], [418.240387, 69004.554688], [436.250916, 10334.936523], [454.259216, 467059.375], [454.296814, 306825.34375], [694.55304, 6176.825684], [721.347473, 7543.274414], [722.066223, 7461.671387], [940.725891, 8266.727539]], "ms2_explained_intensity": 0.6753}, {"metadata": {"COMPOUND_NAME": "5-ASA_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "426.263000", "EXACTMASS": "425.257", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(Nc3cc(C(=O)O)ccc3O)CCC12", "INCHI": "InChI=1S/C26H35NO4/c1-25-11-9-17(28)14-16(25)4-5-18-19-6-8-23(26(19,2)12-10-20(18)25)27-21-13-15(24(30)31)3-7-22(21)29/h3-4,7,13,17-20,23,27-29H,5-6,8-12,14H2,1-2H3,(H,30,31)/t17-,18?,19?,20?,23?,25?,26?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426609", "EXTRACTSCAN": "1223", "SCANS": "112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "112", "FORMULA": "C26H35NO4", "INCHIAUX": "PFSAOLGCWIPNLI-LPGHLATGSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-0a6s-1910100000-4c735d9f3a5bd24b95fb"}, "peaks": [[51.255989, 72511.898438], [61.226971, 72243.078125], [67.054817, 306615.6875], [67.247658, 78916.609375], [69.070541, 136998.75], [74.610001, 70185.789062], [78.189888, 70254.648438], [79.054916, 472218.0625], [81.07045, 1817040.75], [90.218468, 75493.90625], [91.054626, 1060327.75], [92.5495, 322339.78125], [92.630562, 74829.929688], [93.070297, 1176078.5], [95.08123, 74949.078125], [95.085983, 805744.4375], [97.065041, 157571.578125], [97.116814, 87682.882812], [99.132294, 100102.546875], [101.557922, 67955.96875], [102.129021, 72262.234375], [105.070122, 2060501.125], [107.085663, 1398735.5], [109.065071, 73628.359375], [109.101357, 786970.0], [117.070084, 973341.1875], [119.085602, 1479705.5], [121.101158, 1095376.25], [121.6716, 92982.398438], [123.116943, 403346.28125], [129.069794, 212410.625], [130.077713, 169253.59375], [131.085327, 1479414.75], [133.100983, 3898122.5], [135.116623, 1096456.125], [136.039017, 857254.6875], [143.085159, 557946.75], [144.093231, 213987.65625], [145.100952, 5543766.0], [145.113129, 109548.4375], [147.116562, 4115455.25], [147.332397, 73403.734375], [148.432083, 79419.40625], [149.132248, 398078.125], [151.111099, 268328.0625], [153.562759, 83452.601562], [154.049622, 3235969.5], [157.100861, 817502.6875], [159.116547, 5916469.0], [161.132187, 1360467.125], [163.111404, 983685.5], [171.116562, 538473.9375], [173.132248, 1411459.875], [174.055084, 87152.0625], [175.14827, 413124.40625], [185.131805, 680902.1875], [187.147659, 518237.15625], [189.163498, 186889.90625], [192.065598, 98306.234375], [199.147888, 1304074.375], [199.744263, 85546.703125], [201.164169, 122884.148438], [213.163498, 1317470.25], [215.179428, 93506.664062], [227.179214, 296398.28125], [246.766098, 91069.789062], [255.170471, 100068.617188], [255.210129, 5973939.0], [259.767242, 86099.195312], [273.220428, 183545.078125], [377.00882, 86524.140625], [426.262787, 9865615.0]], "ms2_explained_intensity": 0.8312}, {"metadata": {"COMPOUND_NAME": "Arginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.332000", "EXACTMASS": "446.326", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(=N)NCCCC(N)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N4O3/c1-24-11-9-16(30)14-15(24)5-6-17-18-7-8-21(25(18,2)12-10-19(17)24)29-23(27)28-13-3-4-20(26)22(31)32/h5,16-21,30H,3-4,6-14,26H2,1-2H3,(H,31,32)(H3,27,28,29)/t16-,17?,18?,19?,20?,21?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426610", "EXTRACTSCAN": "1224", "SCANS": "113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "113", "INCHIAUX": "OHYAKDLELNKHIS-DDUJLKQJSA-N", "FORMULA": "C25H42N4O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C]", "SPLASH": "splash10-0002-3902600000-52058f1fa7f17f681b59"}, "peaks": [[53.554379, 4198.305176], [58.685589, 4395.006836], [60.056271, 18005.130859], [67.054962, 6067.74707], [70.062073, 6850.805176], [70.065826, 158021.296875], [71.049583, 5960.3125], [72.056213, 4343.475586], [72.081482, 67974.5625], [79.054741, 10910.830078], [81.07048, 24957.730469], [86.962471, 4890.649414], [91.054703, 12705.65332], [92.548241, 8138.735352], [92.554337, 15719.714844], [93.070168, 15715.365234], [95.085678, 11859.830078], [97.076347, 37519.789062], [98.060516, 19781.371094], [105.07003, 26357.380859], [107.085762, 17880.369141], [109.101059, 8942.40625], [112.087067, 102164.890625], [113.070908, 12250.070312], [114.102768, 197463.484375], [115.086441, 6862.09668], [116.070732, 105717.476562], [117.070038, 14175.658203], [119.085487, 16274.96875], [121.101463, 15142.625977], [130.097427, 106449.359375], [131.085403, 23232.201172], [133.101135, 51941.265625], [135.116837, 13434.748047], [145.101013, 68268.109375], [147.116547, 41661.273438], [149.023422, 8433.436523], [157.100845, 11538.748047], [158.092178, 212717.5], [159.116699, 74722.882812], [161.131973, 10888.913086], [163.110992, 6378.543945], [173.132767, 9307.261719], [185.133011, 9724.6875], [189.164062, 6673.626465], [199.147598, 11224.610352], [213.16391, 12388.155273], [240.61055, 6164.894531], [243.574249, 5404.581055], [255.210785, 26742.238281], [290.247986, 5721.414551], [333.054108, 5638.340332], [342.278717, 9614.75293], [344.293365, 78485.851562], [347.233948, 5565.328125], [358.729065, 4866.143555], [387.299683, 11625.329102], [388.28363, 203204.34375], [401.327148, 17259.494141], [403.342682, 13396.750977], [429.130371, 6020.083496], [429.321686, 25918.519531], [447.332092, 731829.375]], "ms2_explained_intensity": 0.6495}, {"metadata": {"COMPOUND_NAME": "Lysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "419.326000", "EXACTMASS": "418.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCCC(N)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O3/c1-24-12-10-17(28)15-16(24)6-7-18-19-8-9-22(25(19,2)13-11-20(18)24)27-14-4-3-5-21(26)23(29)30/h6,17-22,27-28H,3-5,7-15,26H2,1-2H3,(H,29,30)/t17-,18?,19?,20?,21?,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426611", "EXTRACTSCAN": "1225", "SCANS": "114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "114", "INCHIAUX": "FWNRQQUCBUOKCB-UUSOXFGISA-N", "FORMULA": "C25H42N2O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring2][Ring1][S]", "SPLASH": "splash10-0159-3910700000-0498d9561a442ab8c7fb"}, "peaks": [[50.028488, 4136.164551], [51.198399, 4678.550293], [54.110611, 4080.979004], [57.18343, 4188.448242], [67.054802, 16051.239258], [72.403671, 5138.009766], [79.054771, 16064.305664], [81.070518, 55662.007812], [84.081284, 279785.3125], [91.054749, 33843.199219], [92.54744, 10911.151367], [92.553009, 26193.253906], [93.070259, 28896.726562], [95.085899, 33012.226562], [100.548111, 4920.458984], [105.070084, 66038.640625], [107.085716, 46174.605469], [109.101418, 26601.757812], [112.075821, 8731.192383], [117.070061, 34910.417969], [119.085571, 47005.757812], [121.10112, 28911.150391], [123.116867, 14336.72168], [129.069748, 9676.431641], [129.102066, 17590.183594], [130.086121, 217451.84375], [130.100449, 6102.366211], [131.085159, 50733.171875], [133.101044, 105591.882812], [135.116714, 28906.583984], [143.085266, 13100.098633], [145.100998, 145193.609375], [147.116669, 98617.664062], [149.132233, 17172.363281], [151.111176, 8526.961914], [157.100677, 20027.105469], [159.116547, 163168.171875], [159.128998, 10605.398438], [161.132278, 37382.148438], [163.112244, 24432.734375], [171.116531, 21578.484375], [173.131699, 38650.417969], [175.147873, 12767.152344], [180.675079, 6087.227051], [185.131805, 21108.882812], [187.147934, 15361.617188], [189.164261, 7588.137695], [199.147598, 35934.816406], [213.163498, 38818.6875], [227.178589, 6647.614746], [255.210541, 77482.28125], [290.246704, 36998.90625], [296.054871, 5605.632812], [327.161377, 6165.665039], [328.071228, 5508.92627], [356.29483, 8306.269531], [383.303467, 6265.294434], [401.31546, 94952.898438], [402.299408, 90300.28125], [419.325714, 1017475.4375]], "ms2_explained_intensity": 0.6648}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.299000", "EXACTMASS": "437.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3ccccc3)C(=O)O)CCC12", "INCHI": "InChI=1S/C28H39NO3/c1-27-14-12-20(30)17-19(27)8-9-21-22-10-11-25(28(22,2)15-13-23(21)27)29-24(26(31)32)16-18-6-4-3-5-7-18/h3-8,20-25,29-30H,9-17H2,1-2H3,(H,31,32)/t20-,21?,22?,23?,24?,25?,27?,28?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426612", "EXTRACTSCAN": "1226", "SCANS": "115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "115", "FORMULA": "C28H39NO3", "INCHIAUX": "RCAATINEXHTIMH-NPNZAGFHSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C]", "SPLASH": "splash10-000i-1910300000-5cd350a0a7c60544bbd1"}, "peaks": [[53.92923, 7532.404297], [64.002731, 8583.740234], [67.05481, 42261.484375], [69.070473, 10392.134766], [72.998108, 9373.880859], [78.610046, 10030.507812], [79.054771, 48552.175781], [79.82605, 9312.713867], [80.554207, 8930.131836], [81.070343, 153713.578125], [91.054626, 94781.515625], [92.549606, 28362.5], [92.555496, 22015.027344], [93.070396, 105634.570312], [95.049423, 10898.893555], [95.08577, 86060.398438], [96.779503, 9219.458008], [97.860268, 9506.43457], [103.054199, 19989.578125], [105.07016, 162307.90625], [107.049309, 11937.397461], [107.085747, 111609.21875], [109.101448, 67552.445312], [112.88636, 13100.866211], [117.069977, 105771.773438], [119.085678, 133109.265625], [120.080811, 601313.8125], [121.101181, 91800.4375], [123.116966, 35336.597656], [129.069901, 13995.341797], [130.078156, 13238.598633], [131.049713, 12736.533203], [131.085388, 156760.65625], [133.091232, 20113.785156], [133.101044, 307057.34375], [135.116577, 96618.804688], [143.085251, 51739.871094], [144.093002, 25128.777344], [145.100967, 481116.25], [147.116501, 294773.0625], [149.06044, 16580.421875], [149.132385, 46463.589844], [152.432846, 11305.041016], [157.100906, 67306.117188], [159.103088, 18418.863281], [159.116531, 507567.28125], [161.131927, 107428.125], [163.11142, 71090.578125], [166.071487, 15643.46582], [166.085968, 628814.0], [171.117111, 53656.5], [173.131882, 100892.070312], [175.147827, 31566.355469], [177.127258, 13620.207031], [185.132523, 68224.96875], [187.147949, 36849.535156], [189.163269, 23684.925781], [199.147659, 104197.78125], [213.163254, 106767.148438], [237.607101, 11066.099609], [255.182999, 18420.445312], [255.210037, 369811.21875], [273.221344, 13038.822266], [291.402924, 12025.417969], [350.787079, 13680.275391], [369.77774, 11570.25], [392.295013, 79945.890625], [438.299316, 1851992.5]], "ms2_explained_intensity": 0.7378}, {"metadata": {"COMPOUND_NAME": "Lysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "419.326000", "EXACTMASS": "418.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCCCN)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O3/c1-24-12-10-17(28)15-16(24)6-7-18-19-8-9-22(25(19,2)13-11-20(18)24)27-21(23(29)30)5-3-4-14-26/h6,17-22,27-28H,3-5,7-15,26H2,1-2H3,(H,29,30)/t17-,18?,19?,20?,21?,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426613", "EXTRACTSCAN": "1227", "SCANS": "116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "116", "INCHIAUX": "ZXWWBEQYMPYDMF-UUSOXFGISA-N", "FORMULA": "C25H42N2O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring2][Ring1][S]", "SPLASH": "splash10-0159-3910700000-0498d9561a442ab8c7fb"}, "peaks": [[50.028488, 4136.164551], [51.198399, 4678.550293], [54.110611, 4080.979004], [57.18343, 4188.448242], [67.054802, 16051.239258], [72.403671, 5138.009766], [79.054771, 16064.305664], [81.070518, 55662.007812], [84.081284, 279785.3125], [91.054749, 33843.199219], [92.54744, 10911.151367], [92.553009, 26193.253906], [93.070259, 28896.726562], [95.085899, 33012.226562], [100.548111, 4920.458984], [105.070084, 66038.640625], [107.085716, 46174.605469], [109.101418, 26601.757812], [112.075821, 8731.192383], [117.070061, 34910.417969], [119.085571, 47005.757812], [121.10112, 28911.150391], [123.116867, 14336.72168], [129.069748, 9676.431641], [129.102066, 17590.183594], [130.086121, 217451.84375], [130.100449, 6102.366211], [131.085159, 50733.171875], [133.101044, 105591.882812], [135.116714, 28906.583984], [143.085266, 13100.098633], [145.100998, 145193.609375], [147.116669, 98617.664062], [149.132233, 17172.363281], [151.111176, 8526.961914], [157.100677, 20027.105469], [159.116547, 163168.171875], [159.128998, 10605.398438], [161.132278, 37382.148438], [163.112244, 24432.734375], [171.116531, 21578.484375], [173.131699, 38650.417969], [175.147873, 12767.152344], [180.675079, 6087.227051], [185.131805, 21108.882812], [187.147934, 15361.617188], [189.164261, 7588.137695], [199.147598, 35934.816406], [213.163498, 38818.6875], [227.178589, 6647.614746], [255.210541, 77482.28125], [290.246704, 36998.90625], [296.054871, 5605.632812], [327.161377, 6165.665039], [328.071228, 5508.92627], [356.29483, 8306.269531], [383.303467, 6265.294434], [401.31546, 94952.898438], [402.299408, 90300.28125], [419.325714, 1017475.4375]], "ms2_explained_intensity": 0.6648}, {"metadata": {"COMPOUND_NAME": "Glutamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "419.289000", "EXACTMASS": "418.283", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCC(N)=O)C(=O)O)CCC12", "INCHI": "InChI=1S/C24H38N2O4/c1-23-11-9-15(27)13-14(23)3-4-16-17-5-7-20(24(17,2)12-10-18(16)23)26-19(22(29)30)6-8-21(25)28/h3,15-20,26-27H,4-13H2,1-2H3,(H2,25,28)(H,29,30)/t15-,16?,17?,18?,19?,20?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426614", "EXTRACTSCAN": "1228", "SCANS": "117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "117", "FORMULA": "C24H38N2O4", "INCHIAUX": "TYJNLYNEKXEVMN-RBICDCNESA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring2][Ring1][S]", "SPLASH": "splash10-014i-2900600000-210993c0a57d0ee41091"}, "peaks": [[67.054832, 9041.056641], [79.054466, 4462.999023], [81.070442, 28418.888672], [84.040047, 6771.428711], [84.044823, 42000.542969], [85.028816, 6149.065918], [86.953941, 4607.533691], [91.054543, 17915.738281], [92.547867, 11435.382812], [92.554131, 28294.746094], [93.070084, 18999.472656], [95.085648, 15627.521484], [102.054916, 9661.630859], [105.070084, 28640.353516], [107.085533, 18063.025391], [109.101288, 15541.078125], [117.069832, 9773.767578], [119.085274, 21773.470703], [121.101128, 14240.356445], [130.049698, 177334.640625], [130.085999, 10306.925781], [131.08522, 20502.945312], [133.100998, 48936.929688], [135.116638, 14533.455078], [145.100922, 79937.164062], [147.075912, 39455.722656], [147.116486, 47340.625], [148.629333, 4622.82373], [149.131851, 7818.990723], [157.100266, 13953.235352], [159.11647, 74678.640625], [161.132126, 15807.628906], [163.111435, 12204.287109], [169.196777, 5251.894531], [171.116455, 7004.930176], [173.131714, 11920.061523], [181.848495, 5759.5], [185.131393, 7713.538086], [193.469498, 5722.289551], [199.147766, 16349.94043], [213.163071, 18020.201172], [247.50061, 4978.046387], [255.209702, 52589.710938], [290.25, 7020.682129], [373.239197, 7348.966309], [373.283478, 39991.742188], [402.262848, 6951.317383], [419.288452, 564887.4375]], "ms2_explained_intensity": 0.6084}, {"metadata": {"COMPOUND_NAME": "Alanine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "362.268000", "EXACTMASS": "361.262", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C22H35NO3/c1-13(20(25)26)23-19-7-6-17-16-5-4-14-12-15(24)8-10-21(14,2)18(16)9-11-22(17,19)3/h4,13,15-19,23-24H,5-12H2,1-3H3,(H,25,26)/t13?,15-,16?,17?,18?,19?,21?,22?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426615", "EXTRACTSCAN": "1229", "SCANS": "118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "118", "FORMULA": "C22H35NO3", "INCHIAUX": "RVJPVYUUKLYMJW-ZWEBVSKBSA-N", "SELFIES": "[C][C][Branch2][Ring2][Ring1][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-2915000000-acd9eaba538681a5627e"}, "peaks": [[54.653782, 4902.654785], [63.569599, 4181.758789], [67.054764, 15694.295898], [79.054703, 16246.855469], [81.070473, 62166.121094], [87.837593, 5113.49707], [87.93103, 4508.875488], [90.055443, 57635.941406], [90.466583, 4572.835938], [91.054482, 39854.207031], [92.551758, 20744.089844], [93.070259, 42526.203125], [93.827583, 5245.01123], [95.085953, 49076.03125], [97.065224, 8264.232422], [98.048843, 4510.664551], [105.070091, 65616.164062], [107.085663, 45750.777344], [109.065063, 5049.891113], [109.101257, 28573.132812], [109.837593, 5085.349121], [117.070007, 54517.726562], [119.085587, 59968.34375], [121.100937, 32861.175781], [123.079582, 5192.588867], [123.116783, 20452.910156], [129.069916, 5840.022949], [131.085373, 49362.804688], [133.100998, 132242.203125], [135.116455, 37881.640625], [142.873322, 5169.982422], [143.08519, 16137.930664], [144.093353, 7990.192383], [145.100967, 200177.875], [147.116608, 140202.796875], [149.131805, 15345.291016], [151.112122, 9472.296875], [157.100922, 33214.351562], [159.116547, 207672.703125], [161.132339, 45260.285156], [163.111603, 26248.486328], [171.116974, 24117.986328], [173.132004, 45414.183594], [175.147766, 20891.013672], [177.127609, 6930.899414], [185.131836, 33542.902344], [187.147568, 12923.185547], [189.164261, 10020.756836], [199.146942, 48019.117188], [213.163696, 41062.964844], [227.177734, 9652.060547], [237.2285, 5423.40625], [255.210159, 149073.734375], [261.916046, 4724.902344], [316.262146, 16646.320312], [362.204376, 39013.253906], [362.267609, 819195.25]], "ms2_explained_intensity": 0.6771}, {"metadata": {"COMPOUND_NAME": "Arginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.332000", "EXACTMASS": "446.326", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C25H42N4O3/c1-24-11-9-16(30)14-15(24)5-6-17-18-7-8-21(25(18,2)12-10-19(17)24)29(23(27)28)13-3-4-20(26)22(31)32/h5,16-21,30H,3-4,6-14,26H2,1-2H3,(H3,27,28)(H,31,32)/t16-,17?,18?,19?,20?,21?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426616", "EXTRACTSCAN": "1230", "SCANS": "119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "119", "INCHIAUX": "HMJOTTDSXAMJLB-DDUJLKQJSA-N", "FORMULA": "C25H42N4O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-0002-3902600000-52058f1fa7f17f681b59"}, "peaks": [[53.554379, 4198.305176], [58.685589, 4395.006836], [60.056271, 18005.130859], [67.054962, 6067.74707], [70.062073, 6850.805176], [70.065826, 158021.296875], [71.049583, 5960.3125], [72.056213, 4343.475586], [72.081482, 67974.5625], [79.054741, 10910.830078], [81.07048, 24957.730469], [86.962471, 4890.649414], [91.054703, 12705.65332], [92.548241, 8138.735352], [92.554337, 15719.714844], [93.070168, 15715.365234], [95.085678, 11859.830078], [97.076347, 37519.789062], [98.060516, 19781.371094], [105.07003, 26357.380859], [107.085762, 17880.369141], [109.101059, 8942.40625], [112.087067, 102164.890625], [113.070908, 12250.070312], [114.102768, 197463.484375], [115.086441, 6862.09668], [116.070732, 105717.476562], [117.070038, 14175.658203], [119.085487, 16274.96875], [121.101463, 15142.625977], [130.097427, 106449.359375], [131.085403, 23232.201172], [133.101135, 51941.265625], [135.116837, 13434.748047], [145.101013, 68268.109375], [147.116547, 41661.273438], [149.023422, 8433.436523], [157.100845, 11538.748047], [158.092178, 212717.5], [159.116699, 74722.882812], [161.131973, 10888.913086], [163.110992, 6378.543945], [173.132767, 9307.261719], [185.133011, 9724.6875], [189.164062, 6673.626465], [199.147598, 11224.610352], [213.16391, 12388.155273], [240.61055, 6164.894531], [243.574249, 5404.581055], [255.210785, 26742.238281], [290.247986, 5721.414551], [333.054108, 5638.340332], [342.278717, 9614.75293], [344.293365, 78485.851562], [347.233948, 5565.328125], [358.729065, 4866.143555], [387.299683, 11625.329102], [388.28363, 203204.34375], [401.327148, 17259.494141], [403.342682, 13396.750977], [429.130371, 6020.083496], [429.321686, 25918.519531], [447.332092, 731829.375]], "ms2_explained_intensity": 0.6495}, {"metadata": {"COMPOUND_NAME": "Threonine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "392.278000", "EXACTMASS": "391.272", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C23H37NO4/c1-13(25)20(21(27)28)24-19-7-6-17-16-5-4-14-12-15(26)8-10-22(14,2)18(16)9-11-23(17,19)3/h4,13,15-20,24-26H,5-12H2,1-3H3,(H,27,28)/t13?,15-,16?,17?,18?,19?,20?,22?,23?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426617", "EXTRACTSCAN": "1231", "SCANS": "120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "120", "FORMULA": "C23H37NO4", "INCHIAUX": "PIAXDAXOVTXGKQ-YVAVNQMWSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring2][Ring1][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-076u-1912000000-6b641fac435659529da9"}, "peaks": [[55.069618, 3644.09375], [55.554829, 4469.510254], [56.05014, 13006.105469], [59.232479, 3866.066406], [60.105911, 3746.529785], [74.060501, 15040.266602], [78.76075, 3976.477539], [81.070351, 15557.363281], [88.607147, 4596.783203], [90.037514, 17587.574219], [91.054764, 7468.162109], [92.548569, 9848.84082], [92.554466, 9897.662109], [93.070236, 10106.46875], [95.085991, 7737.663086], [102.055054, 14172.581055], [105.069946, 10418.248047], [107.085564, 13492.304688], [109.101532, 5759.334961], [117.070152, 15642.290039], [119.085487, 12654.651367], [120.05722, 8379.953125], [120.065529, 109928.9375], [121.101387, 12521.183594], [127.911713, 6132.104492], [129.102203, 51107.453125], [131.08522, 11029.959961], [133.100891, 33467.871094], [135.116684, 11129.430664], [143.08493, 7724.241699], [145.1008, 50262.734375], [146.060089, 11039.467773], [147.116226, 32444.544922], [150.026917, 5039.138184], [159.116455, 51756.457031], [160.11499, 123747.109375], [160.127533, 9241.563477], [161.132309, 8180.949219], [171.117172, 5647.060547], [173.131836, 8252.147461], [188.069916, 24296.378906], [191.105927, 27540.9375], [199.14772, 11922.259766], [205.096954, 9317.575195], [209.182022, 5135.829102], [213.162994, 11172.048828], [255.209915, 68168.429688], [276.158508, 49568.484375], [321.216949, 41778.496094], [392.2052, 23046.835938], [392.279205, 119569.867188], [408.747101, 5710.086914]], "ms2_explained_intensity": 0.5899}, {"metadata": {"COMPOUND_NAME": "Threonine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "392.279000", "EXACTMASS": "391.272", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C23H37NO4/c1-13(25)20(21(27)28)24-19-7-6-17-16-5-4-14-12-15(26)8-10-22(14,2)18(16)9-11-23(17,19)3/h4,13,15-20,24-26H,5-12H2,1-3H3,(H,27,28)/t13?,15-,16?,17?,18?,19?,20?,22?,23?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426618", "EXTRACTSCAN": "1232", "SCANS": "121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "121", "FORMULA": "C23H37NO4", "INCHIAUX": "PIAXDAXOVTXGKQ-YVAVNQMWSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring2][Ring1][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-1915000000-c05c246f827ebaa43fbf"}, "peaks": [[56.050129, 5218.333496], [57.190109, 3998.010254], [62.95219, 4854.508789], [67.054787, 19949.730469], [74.060593, 20998.351562], [77.305023, 4276.213379], [79.054672, 13855.977539], [79.735031, 4324.343262], [81.07045, 55712.484375], [91.054611, 34462.871094], [92.547974, 9625.073242], [92.554039, 16804.511719], [93.070297, 37378.25], [95.085876, 35987.515625], [97.06498, 7250.691406], [97.568283, 5293.901367], [102.055099, 23253.083984], [105.070084, 65836.328125], [107.085503, 38760.257812], [109.101227, 29176.400391], [113.607452, 5038.422852], [116.42379, 4728.758789], [117.069969, 36919.441406], [119.08548, 45634.925781], [120.057297, 7552.353516], [120.065514, 96603.945312], [121.101402, 33626.15625], [123.116158, 12532.678711], [129.069717, 6161.425293], [131.085403, 53039.597656], [133.100937, 98788.757812], [135.116455, 34268.160156], [143.085083, 13683.886719], [144.092758, 8485.441406], [145.089279, 8484.675781], [145.100876, 185697.671875], [147.116501, 120530.65625], [149.132156, 16894.603516], [151.111679, 6053.755859], [157.100983, 27928.65625], [159.116394, 186342.25], [160.115036, 18187.808594], [161.132263, 35825.105469], [163.11116, 29158.623047], [171.080292, 30277.896484], [171.116211, 19319.689453], [173.132019, 40831.335938], [175.147293, 12453.817383], [177.126984, 5878.445801], [185.132126, 22362.345703], [187.147964, 10154.431641], [188.070419, 10783.323242], [189.162964, 8517.926758], [190.106842, 14931.117188], [199.147079, 34814.632812], [213.163391, 42958.898438], [215.180283, 7704.853516], [225.891235, 5072.195312], [255.210159, 110606.570312], [271.704681, 5155.205566], [286.876282, 5787.628418], [346.272003, 8212.818359], [367.829681, 5157.605957], [374.26767, 21660.53125], [392.278259, 880839.8125]], "ms2_explained_intensity": 0.6525}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.315000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C25H41NO3/c1-5-15(2)22(23(28)29)26-21-9-8-19-18-7-6-16-14-17(27)10-12-24(16,3)20(18)11-13-25(19,21)4/h6,15,17-22,26-27H,5,7-14H2,1-4H3,(H,28,29)/t15-,17-,18?,19?,20?,21?,22-,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426619", "EXTRACTSCAN": "1233", "SCANS": "122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "122", "FORMULA": "C25H41NO3", "INCHIAUX": "QASPKBAQEFKLSH-ZIIPIAQUSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][Ring1][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-2900600000-fe6975278978a09bf2e1"}, "peaks": [[51.61668, 4540.064941], [52.38348, 4643.476074], [59.629139, 4245.280762], [67.05481, 18477.554688], [68.810463, 4575.70752], [69.070518, 5295.989746], [79.054749, 14334.323242], [81.07045, 53647.320312], [86.09687, 63883.597656], [91.054626, 37797.179688], [92.551666, 30901.478516], [93.070213, 41514.25], [95.085953, 32817.121094], [102.036598, 5006.266113], [105.070213, 65053.328125], [105.649513, 4510.983398], [107.085648, 46410.335938], [109.101273, 22782.832031], [111.117447, 5694.946777], [115.250267, 4807.984375], [117.069557, 32415.103516], [119.085701, 50512.253906], [121.101357, 29243.378906], [123.116608, 11406.499023], [131.08551, 55390.082031], [132.101791, 62403.121094], [132.270554, 4878.055176], [133.100967, 117387.523438], [135.116425, 41474.554688], [135.792206, 5641.431152], [143.085358, 21797.189453], [144.093475, 10920.463867], [145.100952, 167180.046875], [147.116592, 122773.179688], [148.757248, 4907.378906], [149.132309, 21279.503906], [157.100204, 27457.003906], [159.103256, 9803.21582], [159.116486, 187338.328125], [161.131866, 40280.472656], [163.111404, 30775.542969], [171.116608, 14077.837891], [173.131958, 37322.402344], [175.147858, 11853.045898], [177.127243, 6770.996094], [185.132202, 27261.5], [187.146484, 8771.981445], [189.163223, 8792.838867], [199.146622, 35872.371094], [213.163483, 36639.695312], [227.178726, 8513.476562], [255.210297, 98182.414062], [358.309174, 79961.765625], [395.219788, 6013.878418], [395.276215, 6066.898926], [404.314819, 917078.5]], "ms2_explained_intensity": 0.6438}, {"metadata": {"COMPOUND_NAME": "Ornithine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "405.310000", "EXACTMASS": "404.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCC(N)C(=O)O)CCC12", "INCHI": "InChI=1S/C24H40N2O3/c1-23-11-9-16(27)14-15(23)5-6-17-18-7-8-21(24(18,2)12-10-19(17)23)26-13-3-4-20(25)22(28)29/h5,16-21,26-27H,3-4,6-14,25H2,1-2H3,(H,28,29)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426620", "EXTRACTSCAN": "1234", "SCANS": "123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "123", "INCHIAUX": "OUTQMNFKGNRENF-WAVYMQGXSA-N", "FORMULA": "C24H40N2O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring1][Ring1][#C]", "SPLASH": "splash10-052r-3916300000-96c1715ce431b286195a"}, "peaks": [[61.249142, 5085.669434], [61.930031, 3799.733643], [66.550591, 4044.780518], [66.843536, 3950.76001], [67.054947, 9040.251953], [68.914917, 4067.476562], [70.061996, 7735.813965], [70.065811, 112026.90625], [75.839622, 4317.848145], [77.711357, 5653.02832], [79.055054, 5490.256836], [81.070534, 27211.261719], [91.054626, 20002.771484], [92.022438, 5216.692383], [92.497032, 4587.388184], [92.548424, 17303.458984], [92.555077, 19292.652344], [93.07016, 22789.900391], [95.085953, 14222.868164], [105.070053, 33688.640625], [107.085693, 20070.011719], [109.101463, 12260.720703], [112.369324, 5526.03125], [115.0867, 71155.242188], [116.070679, 96146.992188], [117.070152, 18210.328125], [119.085693, 21573.033203], [121.101051, 16049.342773], [123.116547, 7637.019531], [124.412117, 5259.666992], [129.587128, 5406.126465], [131.08548, 20616.869141], [133.101089, 52241.605469], [135.117538, 9576.301758], [143.085678, 8843.920898], [145.100906, 76412.835938], [147.116653, 45505.714844], [149.132416, 12429.848633], [157.101242, 8431.482422], [158.926208, 4590.993652], [159.116562, 80990.5], [161.132248, 20514.681641], [162.256989, 4882.571289], [163.111313, 14560.75293], [173.132675, 14318.267578], [175.147614, 6981.178223], [185.133102, 7625.295898], [199.147736, 12830.618164], [208.587158, 4841.11084], [213.163345, 20344.490234], [228.758057, 5127.298828], [255.209961, 58335.777344], [290.247223, 48540.515625], [363.213898, 7630.199219], [364.216064, 77285.328125], [387.299744, 221539.984375], [388.232605, 5349.149414], [388.283417, 196149.921875], [392.604431, 5089.46875], [405.310547, 241329.15625]], "ms2_explained_intensity": 0.7952}, {"metadata": {"COMPOUND_NAME": "Histidine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "428.290000", "EXACTMASS": "427.283", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3cnc[nH]3)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H37N3O3/c1-24-9-7-17(29)11-15(24)3-4-18-19-5-6-22(25(19,2)10-8-20(18)24)28-21(23(30)31)12-16-13-26-14-27-16/h3,13-14,17-22,28-29H,4-12H2,1-2H3,(H,26,27)(H,30,31)/t17-,18?,19?,20?,21?,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426621", "EXTRACTSCAN": "1235", "SCANS": "124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "124", "FORMULA": "C25H37N3O3", "INCHIAUX": "JRGBEZYOFWMIIY-UUSOXFGISA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-06vi-1900300000-a7ea296d3d0c431cdc12"}, "peaks": [[50.372459, 12276.59082], [54.17926, 11210.177734], [60.5914, 10561.768555], [67.054871, 35525.519531], [75.919258, 10873.111328], [77.765373, 12774.405273], [79.054787, 41975.238281], [81.070396, 142254.125], [83.060959, 147831.8125], [91.054749, 102816.84375], [91.364166, 14163.25293], [92.550377, 55982.089844], [93.045143, 74925.929688], [93.070213, 106985.5625], [95.060722, 131945.0625], [95.085823, 75601.898438], [97.064278, 12037.561523], [105.07019, 158637.78125], [106.960632, 15516.499023], [107.070267, 16450.751953], [107.085678, 107950.40625], [107.693176, 12067.505859], [109.101433, 56916.78125], [110.071472, 2568908.75], [111.055061, 19633.283203], [112.087334, 80269.445312], [117.070053, 92490.539062], [119.085487, 137639.234375], [121.101143, 98388.859375], [123.116913, 28796.841797], [129.070267, 20298.078125], [130.077362, 16608.728516], [131.085541, 146652.75], [133.100876, 295440.125], [135.11644, 71768.21875], [138.065216, 12282.15625], [142.571686, 13097.615234], [143.084763, 29559.832031], [144.093277, 24876.09375], [145.100861, 386114.75], [145.111679, 24538.238281], [147.116531, 283370.4375], [149.132416, 35132.519531], [156.076523, 3172038.5], [156.203918, 14120.432617], [157.101044, 54615.613281], [159.116516, 450211.5625], [160.752487, 14179.630859], [161.132385, 114125.109375], [163.111465, 66096.835938], [171.116226, 39061.582031], [173.132111, 73094.953125], [175.148026, 19275.654297], [180.029083, 13137.380859], [185.132401, 49395.257812], [187.1474, 39238.519531], [189.162979, 17391.914062], [199.147247, 90439.929688], [200.074203, 13338.079102], [213.163895, 89650.414062], [214.892242, 14400.239258], [227.179749, 20397.666016], [235.873795, 13391.732422], [255.210037, 213683.859375], [382.284271, 699846.875], [384.298279, 67163.007812], [428.289886, 3735849.75]], "ms2_explained_intensity": 0.7287}, {"metadata": {"COMPOUND_NAME": "Valine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "390.298000", "EXACTMASS": "389.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C24H39NO3/c1-14(2)21(22(27)28)25-20-8-7-18-17-6-5-15-13-16(26)9-11-23(15,3)19(17)10-12-24(18,20)4/h5,14,16-21,25-26H,6-13H2,1-4H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426622", "EXTRACTSCAN": "1236", "SCANS": "125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "125", "FORMULA": "C24H39NO3", "INCHIAUX": "CTTJYXLTAUNDCV-WAVYMQGXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-1928000000-45d1b1e0e6ce5f0ce053"}, "peaks": [[55.05513, 5627.553711], [56.56142, 4491.661621], [67.054993, 27719.34375], [69.070389, 5838.950195], [70.065804, 57295.890625], [70.729027, 4778.026855], [72.081421, 6143.638184], [72.160797, 4453.325684], [74.705429, 5010.191895], [79.054878, 27776.554688], [79.389641, 4528.779785], [81.066132, 8775.776367], [81.070442, 121215.960938], [83.086014, 17858.685547], [90.037689, 76562.0], [91.054703, 47039.300781], [92.549431, 22726.332031], [93.070312, 67022.679688], [95.085876, 73231.117188], [97.065109, 10190.820312], [97.567146, 5680.128418], [105.070213, 85887.265625], [107.085732, 84093.367188], [108.557938, 4863.901367], [109.101379, 71521.085938], [112.56356, 5584.344238], [116.070702, 224118.0], [117.07, 42075.789062], [118.032219, 124340.265625], [118.086113, 20378.712891], [119.085617, 80167.835938], [121.093231, 8026.833984], [121.101242, 110405.570312], [123.11705, 30505.869141], [128.577118, 4943.132324], [131.085449, 68362.859375], [133.101013, 233005.734375], [135.116638, 131503.609375], [137.132126, 8809.755859], [139.20575, 6159.950195], [143.085236, 22329.626953], [145.089371, 7765.818359], [145.100952, 290719.25], [147.116531, 288369.09375], [147.128464, 11446.057617], [149.132156, 72811.132812], [151.111084, 14692.586914], [157.100632, 30310.318359], [159.10318, 13646.866211], [159.116531, 332555.53125], [159.130539, 5567.681152], [161.132294, 145714.84375], [163.111053, 48187.90625], [163.148666, 25927.511719], [171.079865, 29472.003906], [171.116669, 29007.935547], [173.132202, 88424.796875], [175.147751, 74696.023438], [177.127747, 5908.882324], [185.132034, 41636.523438], [187.148071, 41710.488281], [189.163437, 23732.21875], [199.148132, 65622.195312], [201.163971, 32590.341797], [203.179001, 23605.546875], [213.163162, 72244.273438], [215.179199, 16471.388672], [227.17897, 14831.463867], [253.19516, 6246.249512], [255.210114, 419113.46875], [255.238159, 7614.769043], [257.226013, 88026.5625], [273.219635, 34096.953125], [344.29422, 6215.046387], [362.250275, 140253.40625], [390.244812, 1241654.875], [390.298706, 1532476.875], [390.339325, 21749.820312], [634.308777, 6628.40332], [710.716797, 5743.743164]], "ms2_explained_intensity": 0.5501}, {"metadata": {"COMPOUND_NAME": "Valine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "390.299000", "EXACTMASS": "389.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C24H39NO3/c1-14(2)21(22(27)28)25-20-8-7-18-17-6-5-15-13-16(26)9-11-23(15,3)19(17)10-12-24(18,20)4/h5,14,16-21,25-26H,6-13H2,1-4H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426623", "EXTRACTSCAN": "1237", "SCANS": "126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "126", "FORMULA": "C24H39NO3", "INCHIAUX": "CTTJYXLTAUNDCV-WAVYMQGXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-1619000000-525b44946bd7aa3ef0bd"}, "peaks": [[55.054909, 5201.892578], [60.626751, 4735.955078], [67.054848, 13228.260742], [70.065804, 67464.445312], [79.054626, 20130.269531], [81.070442, 54082.671875], [83.08593, 15158.597656], [90.037399, 17792.601562], [91.054489, 16906.980469], [92.551826, 19636.400391], [93.070267, 36001.910156], [95.085854, 43913.488281], [103.894203, 5072.025391], [105.069977, 42028.488281], [107.085739, 63618.539062], [109.101357, 50670.605469], [116.070663, 258765.203125], [116.078987, 10962.914062], [117.069878, 14900.90918], [118.031937, 40926.058594], [118.086403, 5594.744629], [119.085457, 33578.800781], [121.101212, 60232.019531], [121.412086, 4810.207031], [123.116722, 15713.394531], [131.085434, 26481.378906], [133.100983, 92719.578125], [135.116562, 72357.59375], [143.301834, 5543.526367], [145.100876, 97294.914062], [147.116425, 136985.578125], [149.132202, 54527.503906], [151.111221, 9517.289062], [157.100555, 11958.381836], [159.11647, 94220.3125], [161.132065, 98339.960938], [163.111053, 14006.12793], [163.147888, 15934.381836], [171.115875, 6412.188965], [173.132339, 31464.525391], [175.147781, 88060.554688], [185.132477, 10464.15625], [187.147263, 14447.501953], [189.162857, 14784.063477], [199.147583, 18001.919922], [201.16301, 24877.273438], [203.179291, 26869.226562], [213.162338, 28318.021484], [215.179245, 6700.079102], [239.37233, 6633.682129], [255.209824, 107284.890625], [257.225098, 76400.898438], [273.220215, 8273.683594], [362.25, 45277.195312], [390.198273, 10122.338867], [390.245087, 357165.65625], [390.298767, 1765740.125]], "ms2_explained_intensity": 0.465}, {"metadata": {"COMPOUND_NAME": "glycylvaline_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.321000", "EXACTMASS": "446.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C26H42N2O4/c1-15(2)23(24(31)32)28-22(30)14-27-21-8-7-19-18-6-5-16-13-17(29)9-11-25(16,3)20(18)10-12-26(19,21)4/h5,15,17-21,23,27,29H,6-14H2,1-4H3,(H,28,30)(H,31,32)/t17-,18?,19?,20?,21?,23-,25?,26?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426624", "EXTRACTSCAN": "1238", "SCANS": "127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "127", "FORMULA": "C26H42N2O4", "INCHIAUX": "DXWRNJULOSJRIZ-HTVYVLKGSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-1902400000-0857bc312081f875b28e"}, "peaks": [[54.354481, 6847.848633], [54.36515, 4060.911133], [61.844189, 4286.533203], [62.977032, 5141.837891], [63.59663, 5246.304688], [66.875587, 4967.005371], [67.054771, 9901.65918], [70.065697, 7174.422363], [72.08139, 43196.8125], [79.054611, 19013.109375], [81.07032, 53435.40625], [91.054703, 36573.265625], [92.547112, 6256.300293], [92.552238, 22763.412109], [93.070267, 40715.304688], [94.349564, 5024.25], [95.08593, 25748.898438], [99.061951, 4737.223633], [103.556236, 6315.953125], [105.070053, 68553.796875], [107.085709, 37449.761719], [109.101311, 18464.150391], [117.069839, 33559.679688], [118.08625, 80496.570312], [119.085533, 42856.070312], [120.563927, 4786.128906], [121.101051, 30079.839844], [123.116676, 10856.03418], [129.069916, 9638.685547], [129.092133, 7704.269531], [129.102112, 182829.015625], [131.085129, 44331.238281], [133.100952, 123576.109375], [135.116653, 36904.882812], [143.085556, 16287.22168], [145.100952, 166474.703125], [145.10968, 3734.206299], [147.116455, 103358.4375], [149.023193, 10973.001953], [149.132599, 13321.667969], [149.707947, 5295.661621], [151.111328, 8485.089844], [157.099228, 42416.328125], [159.116531, 169621.84375], [159.127075, 3418.086914], [161.132339, 32456.939453], [163.111496, 19939.361328], [171.117004, 15906.50293], [173.132416, 40311.707031], [175.107193, 131705.59375], [175.148209, 18508.193359], [185.132355, 19326.125], [187.148254, 19231.273438], [199.147995, 37404.140625], [213.162689, 35639.449219], [215.179031, 7327.140625], [227.178467, 5661.884277], [235.845779, 5430.960938], [253.195145, 18879.701172], [255.209946, 91617.429688], [302.219147, 6829.981934], [302.247009, 399770.0625], [362.408936, 5639.549805], [388.285065, 8882.644531], [401.316589, 6324.95166], [407.528412, 5850.896484], [447.320648, 870048.5625]], "ms2_explained_intensity": 0.6995}, {"metadata": {"COMPOUND_NAME": "Serine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.263000", "EXACTMASS": "377.257", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CO)C(=O)O)CCC12", "INCHI": "InChI=1S/C22H35NO4/c1-21-9-7-14(25)11-13(21)3-4-15-16-5-6-19(23-18(12-24)20(26)27)22(16,2)10-8-17(15)21/h3,14-19,23-25H,4-12H2,1-2H3,(H,26,27)/t14-,15?,16?,17?,18?,19?,21?,22?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426625", "EXTRACTSCAN": "1239", "SCANS": "128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "128", "FORMULA": "C22H35NO4", "INCHIAUX": "MTKJMDBSYSBPJQ-KFOSKAPUSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C][Ring1][P][Ring1][=N]", "SPLASH": "splash10-004i-1916000000-4cf229e4c20f9e2ad8a6"}, "peaks": [[56.05019, 7827.800293], [60.045071, 11919.72168], [61.476879, 4134.325195], [67.05481, 7888.131348], [79.054688, 12411.498047], [81.070396, 33244.378906], [90.037468, 21291.435547], [91.054573, 17784.585938], [92.553513, 17381.724609], [93.069931, 25668.353516], [94.348396, 4162.259277], [95.085861, 21570.070312], [105.070198, 43583.875], [106.050087, 79379.09375], [107.085602, 32583.669922], [109.101288, 15626.132812], [112.11245, 6006.402344], [116.217003, 4658.157715], [117.069817, 22055.205078], [119.085472, 40228.363281], [121.101273, 26053.294922], [123.116402, 12000.867188], [131.085205, 38431.441406], [133.100906, 93013.984375], [135.116714, 39449.113281], [143.08522, 10847.140625], [145.100891, 149377.484375], [146.058853, 6960.529297], [146.099548, 175581.875], [147.116394, 99208.101562], [149.132248, 15884.270508], [157.100754, 18113.787109], [159.103424, 7481.358887], [159.116501, 164212.078125], [159.127106, 4577.412598], [161.132202, 37670.53125], [163.111328, 25132.316406], [171.115936, 10605.654297], [173.131958, 44639.625], [175.147827, 14423.21582], [179.722702, 5172.162109], [185.13176, 17428.71875], [187.14711, 6442.722168], [188.070435, 8981.811523], [189.163254, 7226.591309], [199.147934, 37240.367188], [200.926697, 5961.760254], [213.163162, 45564.503906], [227.178329, 6239.148438], [240.081009, 4943.594238], [255.210083, 147592.875], [282.911469, 5688.033691], [327.997498, 5358.338379], [332.256165, 6429.018066], [357.034729, 5620.346191], [378.183258, 35087.324219], [378.262726, 891760.375], [419.831024, 4957.257324], [535.347473, 5775.647461], [680.518616, 5533.144043]], "ms2_explained_intensity": 0.5442}, {"metadata": {"COMPOUND_NAME": "Proline_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "388.284000", "EXACTMASS": "387.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N1CCCC1C(=O)O", "INCHI": "InChI=1S/C24H37NO3/c1-23-11-9-16(26)14-15(23)5-6-17-18-7-8-21(24(18,2)12-10-19(17)23)25-13-3-4-20(25)22(27)28/h5,16-21,26H,3-4,6-14H2,1-2H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426626", "EXTRACTSCAN": "1240", "SCANS": "129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "129", "FORMULA": "C24H37NO3", "INCHIAUX": "QHLPLDOSNYCKAJ-WAVYMQGXSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000b-1409000000-b68ee345b8e397795397"}, "peaks": [[56.511608, 3871.315186], [59.937199, 4590.438477], [64.175079, 4345.047363], [70.06562, 17348.257812], [79.291367, 5742.338867], [81.070297, 17334.40625], [84.743156, 4459.791504], [91.054871, 9924.802734], [92.55098, 19348.414062], [93.070084, 7695.380371], [95.085762, 12311.857422], [96.682579, 5007.445801], [105.070091, 19369.140625], [106.260674, 4535.909668], [107.085403, 11107.901367], [109.101181, 7100.847168], [116.07061, 45882.410156], [117.070183, 11087.675781], [119.08577, 10419.669922], [120.461014, 4527.183594], [120.965271, 4585.155273], [121.10096, 10056.055664], [123.116051, 4657.25], [131.085281, 21818.005859], [133.10112, 43767.445312], [135.116714, 9824.083008], [143.085312, 8251.301758], [145.101257, 54110.648438], [147.116669, 27837.294922], [157.100723, 4525.143066], [159.075211, 6851.652344], [159.116333, 53416.945312], [161.132446, 14913.491211], [163.111328, 7378.743652], [171.080154, 46807.496094], [171.116501, 8428.291016], [173.132355, 17705.535156], [187.1483, 5808.660156], [199.147934, 16821.265625], [213.163422, 10097.483398], [255.209625, 26704.822266], [342.2789, 6126.056152], [347.218323, 501853.46875], [371.196381, 11910.547852], [388.283722, 422470.71875]], "ms2_explained_intensity": 0.3616}, {"metadata": {"COMPOUND_NAME": "Proline_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "388.284000", "EXACTMASS": "387.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N1CCCC1C(=O)O", "INCHI": "InChI=1S/C24H37NO3/c1-23-11-9-16(26)14-15(23)5-6-17-18-7-8-21(24(18,2)12-10-19(17)23)25-13-3-4-20(25)22(27)28/h5,16-21,26H,3-4,6-14H2,1-2H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426627", "EXTRACTSCAN": "1241", "SCANS": "130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "130", "FORMULA": "C24H37NO3", "INCHIAUX": "QHLPLDOSNYCKAJ-WAVYMQGXSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000i-1609000000-25279102257f47896d04"}, "peaks": [[59.31728, 27642.511719], [67.054703, 128776.71875], [67.965584, 26974.785156], [69.370903, 25610.740234], [70.065781, 370649.46875], [79.054581, 123170.742188], [81.070457, 386704.09375], [91.054497, 174232.65625], [92.552429, 134293.03125], [93.07029, 273123.09375], [95.085876, 197799.1875], [105.070107, 438287.0625], [107.085663, 306033.1875], [109.101143, 141897.546875], [116.064331, 30094.513672], [116.070641, 1095647.625], [117.069847, 211858.796875], [118.551163, 32946.179688], [119.085518, 374566.53125], [121.100998, 230493.40625], [123.116821, 148277.0], [129.069809, 32952.054688], [130.07811, 42147.40625], [131.085541, 312193.1875], [133.091263, 52481.671875], [133.100967, 776669.1875], [135.116684, 252348.71875], [141.559753, 30115.783203], [143.085327, 125241.117188], [144.093536, 62706.917969], [145.100937, 1185515.875], [145.109726, 22625.275391], [147.116394, 704034.25], [149.132156, 85722.484375], [157.101013, 134483.5], [159.103058, 50441.191406], [159.116486, 1163714.125], [161.132248, 228709.109375], [163.111877, 192876.40625], [171.116653, 80210.335938], [173.131989, 251017.265625], [175.147522, 106902.398438], [185.132355, 135150.640625], [187.147705, 103518.757812], [189.163849, 38027.601562], [199.147995, 249647.984375], [213.162888, 274780.53125], [227.179504, 61880.953125], [255.210236, 541393.375], [342.278076, 162201.9375], [369.223907, 32865.46875], [388.283478, 12266799.0]], "ms2_explained_intensity": 0.4862}, {"metadata": {"COMPOUND_NAME": "Arginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.332000", "EXACTMASS": "446.326", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCCNC(=N)N)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N4O3/c1-24-11-9-16(30)14-15(24)5-6-17-18-7-8-21(25(18,2)12-10-19(17)24)29-20(22(31)32)4-3-13-28-23(26)27/h5,16-21,29-30H,3-4,6-14H2,1-2H3,(H,31,32)(H4,26,27,28)/t16-,17?,18?,19?,20?,21?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426628", "EXTRACTSCAN": "1242", "SCANS": "131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "131", "INCHIAUX": "RWGSPELLZIJEKP-DDUJLKQJSA-N", "FORMULA": "C25H42N4O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C]", "SPLASH": "splash10-0002-3902600000-52058f1fa7f17f681b59"}, "peaks": [[53.554379, 4198.305176], [58.685589, 4395.006836], [60.056271, 18005.130859], [67.054962, 6067.74707], [70.062073, 6850.805176], [70.065826, 158021.296875], [71.049583, 5960.3125], [72.056213, 4343.475586], [72.081482, 67974.5625], [79.054741, 10910.830078], [81.07048, 24957.730469], [86.962471, 4890.649414], [91.054703, 12705.65332], [92.548241, 8138.735352], [92.554337, 15719.714844], [93.070168, 15715.365234], [95.085678, 11859.830078], [97.076347, 37519.789062], [98.060516, 19781.371094], [105.07003, 26357.380859], [107.085762, 17880.369141], [109.101059, 8942.40625], [112.087067, 102164.890625], [113.070908, 12250.070312], [114.102768, 197463.484375], [115.086441, 6862.09668], [116.070732, 105717.476562], [117.070038, 14175.658203], [119.085487, 16274.96875], [121.101463, 15142.625977], [130.097427, 106449.359375], [131.085403, 23232.201172], [133.101135, 51941.265625], [135.116837, 13434.748047], [145.101013, 68268.109375], [147.116547, 41661.273438], [149.023422, 8433.436523], [157.100845, 11538.748047], [158.092178, 212717.5], [159.116699, 74722.882812], [161.131973, 10888.913086], [163.110992, 6378.543945], [173.132767, 9307.261719], [185.133011, 9724.6875], [189.164062, 6673.626465], [199.147598, 11224.610352], [213.16391, 12388.155273], [240.61055, 6164.894531], [243.574249, 5404.581055], [255.210785, 26742.238281], [290.247986, 5721.414551], [333.054108, 5638.340332], [342.278717, 9614.75293], [344.293365, 78485.851562], [347.233948, 5565.328125], [358.729065, 4866.143555], [387.299683, 11625.329102], [388.28363, 203204.34375], [401.327148, 17259.494141], [403.342682, 13396.750977], [429.130371, 6020.083496], [429.321686, 25918.519531], [447.332092, 731829.375]], "ms2_explained_intensity": 0.6495}, {"metadata": {"COMPOUND_NAME": "Methionine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.271000", "EXACTMASS": "421.265", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C24H39NO3S/c1-23-11-8-16(26)14-15(23)4-5-17-18-6-7-21(24(18,2)12-9-19(17)23)25-20(22(27)28)10-13-29-3/h4,16-21,25-26H,5-14H2,1-3H3,(H,27,28)/t16-,17?,18?,19?,20-,21?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426629", "EXTRACTSCAN": "1243", "SCANS": "132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "132", "FORMULA": "C24H39NO3S", "INCHIAUX": "WQKUTWALFOLCSV-JMFNAFMRSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][Ring1][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-2910500000-f05c17b78cb3480fc41f"}, "peaks": [[56.049919, 3483.30835], [67.05468, 4964.12207], [70.188232, 4718.724609], [79.054466, 5379.984375], [81.070312, 22024.84375], [83.049477, 4607.951172], [91.05452, 15839.647461], [92.020409, 5347.347168], [92.549026, 13765.469727], [92.555344, 8978.066406], [93.070267, 14457.365234], [95.085747, 8152.510742], [102.054977, 5178.051758], [104.052948, 15347.893555], [105.06987, 24165.050781], [107.085617, 13195.15332], [109.100906, 6850.235352], [117.069901, 7256.526855], [119.085587, 13086.186523], [121.101433, 8463.613281], [123.115768, 5437.708008], [123.291183, 4674.783691], [131.08548, 19430.630859], [133.03157, 29857.865234], [133.100861, 36589.796875], [135.116623, 8645.232422], [141.360168, 4900.735352], [145.100952, 49373.960938], [147.116608, 37141.648438], [150.057877, 33253.632812], [157.100998, 14078.239258], [159.116241, 50504.914062], [161.132111, 13425.744141], [171.116776, 9053.686523], [173.132294, 11138.206055], [175.147263, 7538.865234], [185.131393, 9020.918945], [199.1465, 7667.57666], [205.44072, 4984.40625], [213.163696, 14556.655273], [215.203461, 4963.389648], [255.209534, 33403.132812], [376.265411, 9159.069336], [390.459717, 4809.322266], [422.270813, 281518.96875]], "ms2_explained_intensity": 0.628}, {"metadata": {"COMPOUND_NAME": "Methionine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.272000", "EXACTMASS": "421.265", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C24H39NO3S/c1-23-11-8-16(26)14-15(23)4-5-17-18-6-7-21(24(18,2)12-9-19(17)23)25-20(22(27)28)10-13-29-3/h4,16-21,25-26H,5-14H2,1-3H3,(H,27,28)/t16-,17?,18?,19?,20-,21?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426630", "EXTRACTSCAN": "1244", "SCANS": "133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "133", "FORMULA": "C24H39NO3S", "INCHIAUX": "WQKUTWALFOLCSV-JMFNAFMRSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][Ring1][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-1920400000-30288bdcdcda7f61a546"}, "peaks": [[53.968288, 3984.53418], [55.054932, 4739.563965], [62.79615, 5282.898926], [67.054787, 12329.431641], [69.070221, 4810.29834], [74.531967, 4516.265625], [79.054672, 21173.207031], [81.070442, 105347.390625], [90.03743, 25509.628906], [91.054733, 31467.496094], [92.550247, 17747.826172], [92.555351, 5899.656738], [93.07029, 31164.841797], [95.085777, 37490.933594], [95.28006, 4608.763184], [98.015533, 4617.435059], [100.021591, 12392.136719], [105.070152, 73056.960938], [107.085617, 45356.035156], [109.101288, 35827.222656], [117.069679, 25752.953125], [118.03212, 20272.007812], [119.085472, 51251.96875], [121.10141, 45065.414062], [123.116707, 10285.939453], [129.069214, 10601.726562], [131.085342, 60070.867188], [132.047455, 20545.78125], [133.031738, 7578.899414], [133.100998, 113175.351562], [135.116623, 36189.0], [143.085022, 12617.176758], [144.093414, 7604.247559], [145.100876, 171038.0625], [145.118393, 5907.649414], [147.116623, 118460.257812], [149.132431, 17346.623047], [150.057922, 77757.5], [156.472961, 6303.610352], [157.100876, 33605.105469], [159.116547, 182176.8125], [159.126816, 4910.574219], [161.131897, 52458.601562], [163.112076, 24249.703125], [171.116241, 16427.091797], [173.131989, 45499.136719], [175.14856, 10128.72168], [185.132401, 27599.451172], [187.147812, 17536.810547], [189.163483, 12319.351562], [199.148041, 40181.761719], [201.163544, 20088.496094], [213.163132, 40725.859375], [227.179337, 7771.62793], [255.182968, 10346.555664], [255.210068, 188200.234375], [269.217194, 6718.687012], [273.220551, 47085.082031], [278.502747, 4948.512207], [362.250763, 22891.298828], [422.271179, 766714.125]], "ms2_explained_intensity": 0.7124}, {"metadata": {"COMPOUND_NAME": "Ornithine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "405.310000", "EXACTMASS": "404.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCCN)C(=O)O)CCC12", "INCHI": "InChI=1S/C24H40N2O3/c1-23-11-9-16(27)14-15(23)5-6-17-18-7-8-21(24(18,2)12-10-19(17)23)26-20(22(28)29)4-3-13-25/h5,16-21,26-27H,3-4,6-14,25H2,1-2H3,(H,28,29)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426631", "EXTRACTSCAN": "1245", "SCANS": "134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "134", "INCHIAUX": "GZPHLGKGINBYDH-WAVYMQGXSA-N", "FORMULA": "C24H40N2O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring1][Ring1][#C]", "SPLASH": "splash10-052r-3916300000-96c1715ce431b286195a"}, "peaks": [[61.249142, 5085.669434], [61.930031, 3799.733643], [66.550591, 4044.780518], [66.843536, 3950.76001], [67.054947, 9040.251953], [68.914917, 4067.476562], [70.061996, 7735.813965], [70.065811, 112026.90625], [75.839622, 4317.848145], [77.711357, 5653.02832], [79.055054, 5490.256836], [81.070534, 27211.261719], [91.054626, 20002.771484], [92.022438, 5216.692383], [92.497032, 4587.388184], [92.548424, 17303.458984], [92.555077, 19292.652344], [93.07016, 22789.900391], [95.085953, 14222.868164], [105.070053, 33688.640625], [107.085693, 20070.011719], [109.101463, 12260.720703], [112.369324, 5526.03125], [115.0867, 71155.242188], [116.070679, 96146.992188], [117.070152, 18210.328125], [119.085693, 21573.033203], [121.101051, 16049.342773], [123.116547, 7637.019531], [124.412117, 5259.666992], [129.587128, 5406.126465], [131.08548, 20616.869141], [133.101089, 52241.605469], [135.117538, 9576.301758], [143.085678, 8843.920898], [145.100906, 76412.835938], [147.116653, 45505.714844], [149.132416, 12429.848633], [157.101242, 8431.482422], [158.926208, 4590.993652], [159.116562, 80990.5], [161.132248, 20514.681641], [162.256989, 4882.571289], [163.111313, 14560.75293], [173.132675, 14318.267578], [175.147614, 6981.178223], [185.133102, 7625.295898], [199.147736, 12830.618164], [208.587158, 4841.11084], [213.163345, 20344.490234], [228.758057, 5127.298828], [255.209961, 58335.777344], [290.247223, 48540.515625], [363.213898, 7630.199219], [364.216064, 77285.328125], [387.299744, 221539.984375], [388.232605, 5349.149414], [388.283417, 196149.921875], [392.604431, 5089.46875], [405.310547, 241329.15625]], "ms2_explained_intensity": 0.7952}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "390.245000", "EXACTMASS": "389.239", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@H]3CCSC3=O)CCC12", "INCHI": "InChI=1S/C23H35NO2S/c1-22-10-7-15(25)13-14(22)3-4-16-17-5-6-20(23(17,2)11-8-18(16)22)24-19-9-12-27-21(19)26/h3,15-20,24-25H,4-13H2,1-2H3/t15-,16?,17?,18?,19-,20?,22?,23?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426632", "EXTRACTSCAN": "1246", "SCANS": "135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "135", "FORMULA": "C23H35NO2S", "INCHIAUX": "CIWZEHQEBZKSJL-FGDHHMSFSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C][Ring1][P][Ring1][=N]", "SPLASH": "splash10-0006-1916000000-8ea4ac5cc2bbdb4d2a2b"}, "peaks": [[55.05497, 4848.160156], [56.096512, 4691.464355], [56.70583, 4273.871094], [59.640141, 4570.14502], [67.054939, 32821.109375], [70.06562, 7470.342773], [79.05471, 24705.523438], [81.070374, 131729.40625], [83.049561, 5681.217285], [90.0326, 8054.366699], [90.037659, 98296.140625], [91.054688, 56739.410156], [92.554367, 13963.942383], [93.070297, 75224.414062], [95.085823, 67747.304688], [95.345467, 5266.830566], [97.065323, 8743.364258], [104.00563, 5047.267578], [105.070137, 133590.25], [107.078873, 10134.836914], [107.085678, 100242.710938], [109.065041, 8277.454102], [109.101318, 70334.875], [115.054466, 6169.913574], [116.070518, 20066.75], [117.069359, 68938.21875], [118.023804, 9446.621094], [118.032181, 183369.8125], [119.085602, 96394.46875], [121.101181, 112838.523438], [123.080391, 9358.057617], [123.116737, 40287.386719], [129.069916, 8232.526367], [130.077255, 8940.65332], [131.085251, 121499.734375], [133.100952, 349396.21875], [133.109268, 6287.643555], [134.104187, 8506.197266], [135.107559, 4806.125488], [135.116608, 108569.195312], [136.609344, 5974.047363], [137.132339, 9267.194336], [143.08548, 28680.007812], [144.093277, 7688.538086], [145.100922, 500486.9375], [145.109573, 10131.69043], [146.104614, 15043.739258], [147.116516, 357290.9375], [147.128448, 13773.34082], [148.120026, 6496.078125], [149.132278, 52494.902344], [151.111572, 16089.777344], [151.710983, 6918.322266], [157.10083, 51415.9375], [159.116516, 510102.78125], [160.120026, 17540.953125], [161.132507, 128121.234375], [163.111359, 88239.007812], [171.116623, 42117.011719], [173.131989, 120673.101562], [174.137192, 6903.73584], [175.148392, 39132.339844], [177.126862, 19637.722656], [185.132217, 74748.046875], [187.147751, 42425.9375], [189.163651, 36644.019531], [197.132751, 6665.534668], [199.147705, 109348.195312], [213.163208, 148577.828125], [215.178497, 10992.680664], [227.178543, 28230.318359], [253.193909, 16047.088867], [255.210007, 523197.65625], [256.21347, 9653.467773], [257.217407, 16163.729492], [362.249939, 290643.8125], [362.295746, 8750.370117], [390.244476, 1911982.5], [390.290802, 482878.6875], [390.35257, 12668.049805], [390.365509, 7182.643066], [781.75293, 6887.849121]], "ms2_explained_intensity": 0.6648}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "390.246000", "EXACTMASS": "389.239", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@H]3CCSC3=O)CCC12", "INCHI": "InChI=1S/C23H35NO2S/c1-22-10-7-15(25)13-14(22)3-4-16-17-5-6-20(23(17,2)11-8-18(16)22)24-19-9-12-27-21(19)26/h3,15-20,24-25H,4-13H2,1-2H3/t15-,16?,17?,18?,19-,20?,22?,23?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426633", "EXTRACTSCAN": "1247", "SCANS": "136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "136", "FORMULA": "C23H35NO2S", "INCHIAUX": "CIWZEHQEBZKSJL-FGDHHMSFSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C][Ring1][P][Ring1][=N]", "SPLASH": "splash10-052g-1914000000-03082af1e7fb2c3d3111"}, "peaks": [[52.483101, 60332.234375], [57.452251, 58251.269531], [62.21064, 62538.480469], [67.05497, 383218.8125], [67.102943, 67890.679688], [68.590988, 63619.816406], [69.070473, 86130.65625], [79.054802, 395115.15625], [81.066116, 122268.46875], [81.070427, 1490047.5], [90.032516, 109795.539062], [90.037643, 1053120.375], [91.054672, 778280.1875], [92.552467, 317958.78125], [93.070442, 1019511.5625], [95.085983, 763535.75], [97.065338, 97222.179688], [105.070198, 1690547.375], [107.085793, 1011945.9375], [109.101303, 730268.3125], [116.070717, 136063.3125], [117.069977, 966656.375], [118.032249, 1865499.375], [119.085602, 1325982.125], [121.101219, 893137.5625], [123.116959, 244945.28125], [129.069931, 203776.546875], [130.076874, 162846.234375], [131.085403, 1398814.625], [133.101028, 3563584.5], [135.11673, 1097242.625], [137.095657, 97586.148438], [141.272415, 75152.929688], [143.085724, 396465.65625], [144.09343, 150561.4375], [145.089249, 182926.5625], [145.100952, 4576423.5], [147.107269, 93692.882812], [147.116547, 3697713.0], [149.132401, 399330.0625], [151.111526, 232263.078125], [157.101028, 587414.375], [159.116547, 5509524.0], [161.132141, 1285782.625], [163.111328, 685170.625], [171.116013, 474961.125], [173.132309, 1077357.75], [175.14801, 341052.5625], [185.132385, 588331.375], [187.147308, 517391.09375], [189.163528, 358845.4375], [199.147827, 1027970.375], [201.163589, 175731.5625], [213.163315, 1080150.5], [215.178635, 172955.5625], [227.179443, 273418.21875], [255.182587, 177545.640625], [255.210098, 5116838.0], [273.220642, 211664.40625], [362.250336, 2462244.5], [376.448242, 105884.414062], [390.245361, 16012426.0], [390.293976, 774774.3125]], "ms2_explained_intensity": 0.7415}, {"metadata": {"COMPOUND_NAME": "Tryptophan_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.310000", "EXACTMASS": "476.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3c[nH]c4ccccc34)C(=O)O)CCC12", "INCHI": "InChI=1S/C30H40N2O3/c1-29-13-11-20(33)16-19(29)7-8-22-23-9-10-27(30(23,2)14-12-24(22)29)32-26(28(34)35)15-18-17-31-25-6-4-3-5-21(18)25/h3-7,17,20,22-24,26-27,31-33H,8-16H2,1-2H3,(H,34,35)/t20-,22?,23?,24?,26?,27?,29?,30?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426634", "EXTRACTSCAN": "1248", "SCANS": "137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "137", "FORMULA": "C30H40N2O3", "INCHIAUX": "JVVKJSDPBBFAFW-OSMASPGRSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]", "SPLASH": "splash10-052s-0910100000-abb72fce49e2c8ddda04"}, "peaks": [[53.034241, 54801.101562], [56.810539, 8939.027344], [66.028793, 9705.807617], [67.054657, 36934.785156], [69.070442, 14354.283203], [79.054672, 24245.607422], [79.534782, 8752.305664], [81.070419, 96125.34375], [91.054672, 60998.910156], [92.549721, 31219.980469], [92.554947, 18879.982422], [93.069969, 44629.4375], [95.085762, 70150.601562], [102.905609, 10941.450195], [105.047302, 10375.266602], [105.070053, 109582.398438], [107.085739, 79493.671875], [109.101044, 37013.976562], [115.054329, 21361.828125], [117.069809, 68042.046875], [118.06517, 151459.296875], [119.08577, 86142.25], [121.101059, 74916.023438], [123.116508, 24264.626953], [126.329933, 11270.875], [127.80632, 10181.108398], [129.06929, 18127.355469], [130.064835, 12321.300781], [131.085678, 96013.296875], [132.080582, 424655.125], [133.100952, 207298.75], [135.116455, 74686.40625], [137.132385, 14421.999023], [143.072754, 20375.078125], [143.085449, 38921.238281], [144.080521, 140498.234375], [145.100952, 285805.40625], [146.059723, 760991.5], [147.105286, 20396.876953], [147.116486, 240207.1875], [149.13237, 41616.8125], [151.111359, 12534.658203], [157.100616, 76304.640625], [159.090759, 52618.148438], [159.116516, 309195.1875], [160.075027, 14461.811523], [161.131744, 71339.304688], [163.111237, 43283.113281], [169.101852, 11153.822266], [170.060013, 55953.265625], [171.116241, 41295.8125], [173.132034, 85803.898438], [175.147537, 19330.378906], [178.109283, 12159.745117], [180.3871, 12445.360352], [183.116257, 18903.027344], [185.131531, 64491.378906], [187.147003, 15884.913086], [188.035004, 14147.136719], [188.07019, 2110282.75], [189.163315, 21269.167969], [197.132507, 30132.144531], [199.147598, 74512.296875], [205.096741, 577803.0], [205.11644, 21394.990234], [211.148178, 18435.103516], [213.162933, 87320.601562], [227.178741, 18705.052734], [253.19426, 86787.703125], [255.210098, 376335.28125], [255.230301, 7073.03125], [271.204132, 20432.072266], [271.420868, 9688.912109], [273.220337, 11605.772461], [290.247192, 20229.894531], [346.193726, 20388.253906], [346.236725, 566932.125], [477.237915, 19198.035156], [477.309845, 991219.5625]], "ms2_explained_intensity": 0.8719}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "420.273000", "EXACTMASS": "419.267", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCC(=O)O)C(=O)O)CCC12", "INCHI": "InChI=1S/C24H37NO5/c1-23-11-9-15(26)13-14(23)3-4-16-17-5-7-20(24(17,2)12-10-18(16)23)25-19(22(29)30)6-8-21(27)28/h3,15-20,25-26H,4-13H2,1-2H3,(H,27,28)(H,29,30)/t15-,16?,17?,18?,19?,20?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b1.mzML:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426635", "EXTRACTSCAN": "1249", "SCANS": "138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "138", "FORMULA": "C24H37NO5", "INCHIAUX": "PXXBULNCRGAEFL-RBICDCNESA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring2][Ring1][S]", "SPLASH": "splash10-00di-1910700000-67fcde8cfbffc6eee2cf"}, "peaks": [[67.054901, 6512.799316], [71.906517, 6291.666504], [73.796158, 4490.984375], [79.054779, 9424.694336], [80.058792, 5081.386719], [81.070419, 41305.492188], [84.045036, 46419.21875], [91.054817, 19022.574219], [92.551407, 29882.265625], [93.07048, 21879.910156], [95.086113, 13497.023438], [102.055443, 10943.689453], [105.07048, 35232.015625], [106.07341, 5304.744629], [107.08593, 26092.101562], [109.101753, 7772.507324], [110.105263, 5619.613281], [117.054398, 4881.753418], [117.069908, 12666.850586], [118.073997, 8364.138672], [119.085991, 21674.818359], [121.101486, 20907.482422], [122.105179, 5974.276855], [123.117104, 9475.625977], [130.049744, 191809.8125], [130.059082, 9373.341797], [131.053207, 50517.867188], [131.085251, 27975.720703], [133.101074, 71599.507812], [134.10498, 14978.478516], [135.117111, 21739.330078], [136.120224, 7019.684082], [139.056381, 5062.646973], [143.085709, 11563.03125], [145.100952, 113554.8125], [145.111618, 7736.686035], [146.104568, 34339.421875], [147.076065, 40146.933594], [147.116623, 79258.570312], [148.060425, 26317.685547], [148.080154, 10034.742188], [148.119858, 32002.609375], [149.133057, 8081.463379], [155.192749, 5884.674316], [157.1017, 14688.517578], [159.116592, 111078.578125], [159.128662, 7568.374512], [160.11998, 46393.328125], [161.13266, 20981.667969], [162.135788, 6481.679199], [163.11203, 17356.943359], [171.116837, 7214.799316], [173.133026, 23424.001953], [174.135757, 8858.537109], [175.148209, 7392.742188], [185.133057, 14352.879883], [187.148712, 11787.359375], [196.774139, 5268.990234], [199.14859, 14994.203125], [200.152267, 11868.264648], [213.164612, 19435.615234], [214.16745, 11803.366211], [215.181564, 6640.043945], [227.178787, 5400.606445], [255.210129, 59967.074219], [255.231415, 5729.020508], [256.213379, 51932.082031], [374.287262, 61107.59375], [403.266357, 12447.170898], [420.291168, 974594.0], [448.980194, 6243.472656], [456.743469, 6514.259766], [503.537384, 6062.724121], [611.990723, 5521.365234], [719.008362, 7724.345703]], "ms2_explained_intensity": 0.439}, {"metadata": {"COMPOUND_NAME": "proanolamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "348.289000", "EXACTMASS": "347.282", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCO)CCC12", "INCHI": "InChI=1S/C22H37NO2/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(23-12-3-13-24)22(18,2)11-9-19(17)21/h4,16-20,23-25H,3,5-14H2,1-2H3/t16-,17?,18?,19?,20?,21?,22?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b4.mzML:scan:3069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426636", "EXTRACTSCAN": "1250", "SCANS": "139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "139", "FORMULA": "C22H37NO2", "INCHIAUX": "JPNVVEBYVMEDLH-LAAAKRMBSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C][Ring1][#C][Ring1][O]", "SPLASH": "splash10-001a-5975000000-4616984c0932ca8f661c"}, "peaks": [[50.33532, 3331.262207], [53.514679, 3316.540283], [53.80386, 3556.621582], [54.123199, 3705.290039], [58.659222, 3280.277832], [74.668221, 4298.925293], [77.647667, 4672.062012], [92.554199, 11790.253906], [93.069847, 6852.068359], [93.750687, 4592.861816], [95.085876, 7680.23584], [95.210541, 4090.388184], [107.085709, 8946.103516], [109.101158, 10381.513672], [121.100609, 10466.30957], [123.117104, 8899.444336], [130.316299, 5353.847168], [133.100784, 6494.263184], [135.116608, 4818.477051], [139.058243, 4550.680176], [147.116364, 10671.370117], [159.116486, 6000.852539], [161.131973, 8874.49707], [174.251099, 5358.213867], [177.163223, 5177.602539], [189.162994, 5120.812988], [191.178787, 7390.429688], [201.164261, 7444.080566], [215.179184, 15891.477539], [261.497772, 5206.356445], [285.257202, 48516.816406], [295.241119, 13004.481445], [313.251465, 22767.783203], [331.261505, 34621.863281], [348.287262, 12778.360352]], "ms2_explained_intensity": 0.7579}, {"metadata": {"COMPOUND_NAME": "Epinephrine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.356000", "EXACTMASS": "485.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1", "INCHI": "InChI=1S/C30H47NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20-25,28,32-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,21-,22+,23-,24+,25+,28?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426637", "EXTRACTSCAN": "1251", "SCANS": "140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "140", "FORMULA": "C30H47NO4", "INCHIAUX": "SKGHVZDTMINSOW-DPTUJLGDSA-N", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]", "SPLASH": "splash10-0f79-2921400000-b62336bbcceef09c729a"}, "peaks": [[79.05484, 6178.823242], [81.070053, 21504.230469], [88.039574, 19163.056641], [91.054482, 15558.867188], [91.763329, 5194.453125], [92.026283, 6159.15332], [92.550941, 22982.853516], [92.556129, 5696.953613], [93.07003, 9410.229492], [95.086014, 29442.269531], [103.915329, 4787.831543], [105.06955, 6911.718262], [107.085403, 17301.642578], [107.660118, 4910.269531], [109.101112, 20602.589844], [119.04863, 13287.974609], [119.08535, 11891.304688], [121.101044, 18880.322266], [123.116943, 9724.094727], [133.100479, 9587.52832], [135.116241, 18409.548828], [137.059265, 7399.31543], [147.116074, 15406.845703], [149.132339, 34905.007812], [151.075073, 226128.1875], [151.087463, 8956.884766], [152.078293, 8828.355469], [161.131607, 19795.322266], [163.147171, 15738.081055], [175.147308, 24320.916016], [177.163025, 7074.657227], [184.096283, 44056.554688], [186.015991, 18532.244141], [187.147552, 6375.595703], [187.400101, 5581.243652], [189.162582, 19724.152344], [203.178787, 14007.806641], [247.08519, 10638.852539], [263.173065, 9890.74707], [265.09613, 47271.023438], [279.112579, 13937.957031], [283.241241, 16755.904297], [285.257324, 25860.71875], [297.099243, 6672.854004], [321.226654, 5676.17334], [372.459869, 6100.492188], [385.154053, 44333.214844], [388.28241, 17546.853516], [401.412628, 6092.960938], [468.344727, 28207.884766], [473.585175, 6427.535645], [486.25827, 15639.113281], [486.355438, 270861.125], [577.391235, 6712.611816]], "ms2_explained_intensity": 0.6035}, {"metadata": {"COMPOUND_NAME": "Epinephrine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.356000", "EXACTMASS": "485.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1", "INCHI": "InChI=1S/C30H47NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20-25,28,32-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,21-,22+,23-,24+,25+,28?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426638", "EXTRACTSCAN": "1252", "SCANS": "141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "141", "FORMULA": "C30H47NO4", "INCHIAUX": "SKGHVZDTMINSOW-DPTUJLGDSA-N", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]", "SPLASH": "splash10-0f79-1910500000-524ee8c580f4cd859280"}, "peaks": [[79.054619, 6999.79541], [81.070549, 30173.351562], [87.222748, 5253.175293], [88.039619, 16130.875977], [91.05468, 19246.796875], [92.552292, 38377.304688], [93.070183, 13381.589844], [95.049629, 6286.482422], [95.085861, 34679.671875], [105.070084, 11405.334961], [107.085663, 15465.683594], [109.10144, 26175.097656], [119.049156, 23371.142578], [119.085663, 16690.644531], [121.101334, 25386.533203], [123.11692, 12021.908203], [133.101318, 13679.006836], [135.116699, 32563.423828], [147.117081, 15868.554688], [149.132156, 38197.605469], [151.075119, 400888.46875], [161.132172, 18683.605469], [163.147629, 21656.439453], [174.497009, 5349.104004], [175.147705, 33912.109375], [177.163208, 12839.385742], [184.096405, 94059.898438], [184.111115, 9536.669922], [186.015915, 17650.574219], [187.14827, 5875.036133], [189.163986, 27215.226562], [201.164078, 6368.721191], [203.178848, 22289.730469], [215.177933, 6614.115234], [279.113586, 8317.674805], [283.243317, 11731.405273], [285.25766, 42181.164062], [287.143829, 6083.103516], [332.296906, 6437.411621], [334.537628, 6501.919922], [388.283936, 20001.761719], [412.18515, 6293.180176], [453.614349, 6954.348633], [468.346008, 34510.640625], [486.251953, 10665.365234], [486.28299, 10987.867188], [486.356903, 474904.0625], [608.075867, 5733.449707], [719.10968, 6519.851074], [817.658875, 6660.255371]], "ms2_explained_intensity": 0.6511}, {"metadata": {"COMPOUND_NAME": "aspartame_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.373000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23,25-30,36H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,25-,26+,27-,28-,29?,30?,34-,35+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426639", "EXTRACTSCAN": "1253", "SCANS": "142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "142", "INCHIAUX": "SJQXHSBROFSLJS-WNVQFPOKSA-N", "FORMULA": "C35H50N2O6", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-007k-1960010000-07a1d0f1523ab16b776c"}, "peaks": [[61.000099, 4865.813477], [75.041718, 5051.483887], [75.606483, 5540.897461], [79.054802, 9287.901367], [81.070618, 21581.472656], [87.298073, 6345.196289], [91.054848, 13335.539062], [92.549927, 34441.242188], [93.070168, 14782.783203], [95.08596, 24670.597656], [105.070381, 21180.470703], [107.085876, 15942.288086], [109.101631, 18792.835938], [117.070229, 15684.776367], [118.80175, 5799.614746], [119.085777, 26284.144531], [120.08078, 97015.070312], [121.101639, 25346.761719], [131.085739, 22005.007812], [133.101471, 21573.386719], [135.116669, 7924.274414], [143.085205, 7351.203613], [145.100983, 22856.294922], [147.116287, 49038.835938], [149.13295, 14010.751953], [157.101532, 8388.048828], [159.116776, 52392.667969], [161.132614, 25669.892578], [162.690765, 5941.810059], [163.148193, 10468.833984], [171.11734, 10572.607422], [173.132111, 41703.925781], [175.086212, 40153.402344], [175.147385, 13306.133789], [180.101608, 112063.726562], [182.059998, 6517.431641], [185.133224, 9705.693359], [187.148346, 23652.505859], [189.164307, 8036.333984], [199.148346, 13557.273438], [200.070114, 28414.222656], [200.155045, 9255.704102], [201.164383, 8639.223633], [203.179733, 6380.766113], [213.163757, 30147.880859], [217.09787, 10841.150391], [227.179352, 12757.355469], [235.107086, 95145.28125], [235.129089, 8422.994141], [245.092514, 19125.677734], [260.091248, 33440.003906], [263.10257, 16964.644531], [277.118195, 35886.179688], [283.241669, 81072.578125], [295.128143, 141924.8125], [320.598755, 6384.950195], [329.854675, 6112.563965], [388.282776, 12478.249023], [435.915771, 7449.14502], [450.325531, 6381.958008], [535.349548, 9414.395508], [595.371033, 81080.914062]], "ms2_explained_intensity": 0.8917}, {"metadata": {"COMPOUND_NAME": "aspartame_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.373000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H50N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23,25-30,36H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,25-,26+,27-,28-,29?,30?,34-,35+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426640", "EXTRACTSCAN": "1254", "SCANS": "143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "143", "INCHIAUX": "SJQXHSBROFSLJS-WNVQFPOKSA-N", "FORMULA": "C35H50N2O6", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-1971080000-f658fdc76b2b23d105b8"}, "peaks": [[86.171989, 6087.689453], [88.039673, 10937.570312], [91.054619, 5428.948242], [92.553772, 26921.521484], [95.086014, 7420.836914], [115.06456, 6045.817383], [120.080711, 59087.65625], [121.101089, 10313.90625], [123.160133, 5237.202637], [135.116959, 9188.791016], [145.100235, 8066.34082], [147.116974, 11084.371094], [149.132889, 9587.860352], [154.671234, 6506.068359], [159.116913, 9881.088867], [161.131973, 14543.643555], [163.148163, 8019.651367], [173.132584, 7967.394043], [175.08638, 23735.546875], [175.148926, 9069.474609], [176.476608, 5766.337402], [178.774063, 6274.598145], [180.101349, 71320.835938], [187.148407, 11387.529297], [200.071289, 22579.173828], [201.163666, 6243.624512], [217.098251, 9335.899414], [235.106613, 55330.816406], [260.091614, 16496.884766], [263.102783, 7773.533691], [277.118134, 18213.339844], [283.241516, 50013.050781], [295.128174, 68610.625], [301.251251, 8352.368164], [370.085846, 6386.845215], [388.283783, 46963.09375], [535.352173, 16553.322266], [595.373108, 269944.25], [1057.122559, 7167.128418]], "ms2_explained_intensity": 0.6458}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "464.333000", "EXACTMASS": "463.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO5/c1-16(28-23(25(32)33)5-4-6-24(30)31)20-9-10-21-19-8-7-17-15-18(29)11-13-26(17,2)22(19)12-14-27(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426641", "EXTRACTSCAN": "1255", "SCANS": "144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "144", "FORMULA": "C27H45NO5", "INCHIAUX": "CIIIGBDMJPMMKK-ACWUKUIQSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0nmi-0290100000-27cfc00ca3679c9192f6"}, "peaks": [[75.313026, 5395.033691], [77.039612, 6909.375488], [79.054741, 11641.364258], [88.039963, 8664.793945], [92.553383, 20325.160156], [103.048317, 6295.329102], [103.054932, 14020.479492], [104.058037, 8955.40918], [105.063797, 13878.423828], [105.070137, 764895.625], [106.066597, 10928.735352], [106.073448, 507516.75], [106.080917, 11451.415039], [107.07682, 76119.953125], [109.101929, 10270.101562], [121.952217, 6009.79248], [122.096573, 12150.048828], [123.099808, 7718.866211], [148.059906, 29222.705078], [149.106857, 10400.676758], [149.132294, 10019.554688], [150.110504, 14299.524414], [163.147675, 7206.415527], [176.237732, 6395.26709], [189.163116, 7697.837402], [210.127289, 608653.0], [210.156677, 9782.958008], [211.130692, 1106449.5], [212.134033, 451743.71875], [253.169342, 557874.375], [253.189362, 10305.27832], [254.172607, 1229701.125], [254.201477, 12528.499023], [255.175858, 684418.0], [285.257172, 14556.699219], [343.205109, 14279.021484], [344.275085, 6180.210938], [348.888458, 8026.139648], [353.737823, 7073.012207], [464.292725, 759474.9375], [618.083252, 6182.995605], [719.382324, 7866.119629], [830.4599, 8165.5625]], "ms2_explained_intensity": 0.5637}, {"metadata": {"COMPOUND_NAME": "Anserine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.389000", "EXACTMASS": "542.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,22-27,33,36H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426642", "EXTRACTSCAN": "1256", "SCANS": "145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "145", "FORMULA": "C31H50N4O4", "INCHIAUX": "IIUVDGOAPOPIJZ-SWIUZSMCSA-N", "SELFIES": "[C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-2970070000-c3b69a8f1af11f0173dd"}, "peaks": [[51.358952, 5106.535156], [54.334381, 5268.195312], [60.373169, 7107.754883], [60.376492, 56043.960938], [65.201218, 5783.193848], [67.054909, 7221.574219], [76.621162, 6490.059082], [79.054764, 8624.705078], [81.07048, 32090.962891], [83.085968, 10077.56543], [90.228897, 5733.853516], [91.054123, 6570.960449], [92.552322, 26822.824219], [93.070374, 26795.691406], [95.060707, 16502.330078], [95.085983, 49337.546875], [96.068497, 39544.109375], [97.076134, 16510.886719], [99.746811, 6366.274902], [99.823433, 5872.024902], [101.816193, 6815.133789], [105.069817, 5908.842285], [107.086014, 30714.087891], [109.07621, 298337.625], [109.081757, 7888.307129], [109.101463, 27950.318359], [110.071358, 18110.257812], [119.085579, 13964.050781], [121.101189, 28912.691406], [123.116508, 14510.716797], [124.08712, 36375.066406], [124.786072, 5989.100098], [126.102478, 93169.46875], [133.100677, 20855.675781], [135.116409, 30919.099609], [147.116882, 20870.324219], [149.132156, 30281.986328], [150.102112, 29925.150391], [153.065506, 108955.46875], [161.132004, 27969.955078], [163.147949, 18414.876953], [166.097702, 16448.525391], [168.113037, 68577.0], [170.092072, 225623.25], [175.148422, 22393.570312], [179.128387, 7412.844238], [180.112747, 41533.773438], [184.273849, 7513.866699], [189.162933, 13900.733398], [194.092346, 41523.375], [197.139069, 43863.046875], [198.379318, 6287.700684], [201.163971, 5945.554199], [212.085922, 4745.480469], [212.102432, 358099.65625], [224.102295, 131425.859375], [231.960358, 6272.929199], [241.103302, 14316.925781], [241.108658, 9555.230469], [241.12883, 555493.0], [241.154236, 14098.887695], [332.294281, 29869.105469], [342.745422, 7113.80127], [463.065002, 7037.432129], [509.186859, 7351.483887], [525.379028, 46406.957031], [537.433716, 6517.45752], [543.389099, 1074303.375]], "ms2_explained_intensity": 0.6781}, {"metadata": {"COMPOUND_NAME": "Anserine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.390000", "EXACTMASS": "542.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H50N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,22-27,33,36H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426643", "EXTRACTSCAN": "1257", "SCANS": "146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "146", "FORMULA": "C31H50N4O4", "INCHIAUX": "IIUVDGOAPOPIJZ-SWIUZSMCSA-N", "SELFIES": "[C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-2960070000-2f178686dbf64ba0f6ec"}, "peaks": [[51.066818, 4833.923828], [60.37645, 21134.396484], [67.05481, 7165.224609], [81.070267, 18054.625], [82.161118, 7009.943359], [92.5532, 27332.662109], [93.070282, 7619.134766], [95.085693, 16622.59375], [96.068604, 8948.472656], [107.08551, 12821.420898], [109.076172, 89043.25], [109.101334, 10203.922852], [110.071442, 13983.421875], [119.085426, 12106.422852], [121.100754, 13231.964844], [123.116302, 5567.341797], [124.0868, 9071.016602], [126.102501, 32859.644531], [133.1008, 8948.44043], [135.116821, 7485.023926], [135.708893, 6371.839844], [147.116623, 7233.990723], [149.131943, 16004.660156], [150.102814, 6902.385742], [153.06575, 24460.039062], [156.076233, 7048.55127], [161.132584, 11328.535156], [163.147903, 7365.324707], [164.082428, 7606.044434], [168.113129, 27898.109375], [170.091888, 71009.960938], [175.147858, 11439.270508], [180.113144, 14006.791992], [194.091949, 8502.212891], [196.220642, 5359.068359], [197.139648, 20218.070312], [201.891083, 7183.896973], [212.102432, 126283.257812], [224.102585, 38609.648438], [241.128967, 147884.578125], [265.031677, 5990.446777], [285.256348, 7813.562988], [481.14209, 6369.304688], [525.378113, 33132.667969], [543.389099, 371497.78125]], "ms2_explained_intensity": 0.657}, {"metadata": {"COMPOUND_NAME": "Citrulline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.363000", "EXACTMASS": "477.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,30-31H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426644", "EXTRACTSCAN": "1258", "SCANS": "147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "147", "FORMULA": "C27H47N3O4", "INCHIAUX": "IKTVVPMBOBSUSI-REOQGYFWSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-3910700000-edff103b1f3ff914d2b0"}, "peaks": [[51.259251, 5128.69873], [53.151169, 12846.342773], [57.819618, 4897.295898], [70.065689, 32077.529297], [78.299492, 5015.097656], [79.054428, 5650.737305], [81.070267, 24523.175781], [83.086273, 8301.951172], [85.883636, 5025.753906], [92.551247, 30637.080078], [93.070358, 11990.956055], [95.08596, 28115.666016], [105.070297, 6859.810059], [107.085426, 16028.825195], [109.10144, 18235.402344], [113.070999, 33832.433594], [114.054901, 6406.090332], [115.08654, 13309.783203], [116.070663, 6568.598145], [119.085518, 9010.164062], [121.10099, 17060.845703], [123.116547, 11953.301758], [135.116364, 20892.099609], [147.116333, 8066.135254], [149.132492, 31751.0], [159.076187, 136690.125], [161.132126, 19593.966797], [163.147949, 22253.757812], [175.148102, 22740.982422], [176.103012, 31505.291016], [189.163605, 23247.03125], [199.6586, 5564.370605], [203.179367, 11855.032227], [203.994263, 6192.935547], [235.773209, 5103.692871], [285.257538, 30751.515625], [320.420288, 5731.659668], [418.330017, 6601.394043], [435.356232, 17738.541016], [443.32373, 6052.313477], [460.348419, 10389.566406], [461.336548, 77525.601562], [478.362579, 247433.375], [478.431183, 12623.089844]], "ms2_explained_intensity": 0.6737}, {"metadata": {"COMPOUND_NAME": "Citrulline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.363000", "EXACTMASS": "477.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,30-31H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426645", "EXTRACTSCAN": "1259", "SCANS": "148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "148", "FORMULA": "C27H47N3O4", "INCHIAUX": "IKTVVPMBOBSUSI-REOQGYFWSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-056r-2910600000-9fbace0e5c3c66d08378"}, "peaks": [[51.25742, 5874.423828], [51.25951, 23243.724609], [53.148621, 13203.256836], [53.15131, 73984.21875], [55.054989, 8128.849121], [59.258129, 6122.388672], [64.708908, 6024.202148], [67.054916, 31180.09375], [69.070602, 13406.513672], [70.065826, 175923.25], [79.054718, 24203.441406], [81.07048, 108930.242188], [83.086052, 28298.589844], [85.70948, 5820.259766], [91.054939, 12693.094727], [92.549171, 33722.015625], [92.555428, 14338.177734], [93.070198, 53342.003906], [95.085953, 149015.875], [97.10144, 18548.787109], [97.209412, 6812.950684], [98.467949, 6817.085449], [105.070221, 32926.226562], [107.085823, 98254.984375], [109.101448, 91549.28125], [112.837563, 6642.27002], [113.071136, 259723.234375], [114.055443, 40570.972656], [115.086769, 99918.179688], [116.070518, 38975.503906], [119.085678, 53374.328125], [121.101196, 112720.085938], [123.11676, 59874.640625], [130.097504, 12151.105469], [133.101273, 59455.441406], [135.116638, 119864.867188], [137.132294, 26517.132812], [141.065582, 16060.155273], [145.100769, 10210.519531], [147.116348, 62443.40625], [149.132385, 174035.84375], [159.065506, 14043.374023], [159.076157, 814416.3125], [159.116974, 7894.656738], [161.132355, 89781.367188], [163.147842, 108942.484375], [173.13179, 7600.179199], [175.147888, 129498.507812], [175.901535, 6711.816895], [176.102692, 173273.46875], [177.163223, 46893.421875], [187.14827, 7189.510254], [189.16362, 120786.265625], [201.163696, 14755.007812], [203.178955, 86871.039062], [215.178467, 15475.473633], [217.195816, 12996.484375], [229.195541, 15723.941406], [259.241302, 24383.126953], [285.256866, 156705.40625], [307.251007, 6913.739746], [307.439148, 8194.862305], [320.294189, 38320.371094], [399.253296, 6972.981934], [417.346039, 26324.677734], [418.332245, 21497.21875], [435.35611, 69884.546875], [460.352722, 8337.194336], [461.285889, 8715.988281], [461.336151, 446039.75], [462.099548, 6830.508301], [478.362976, 1396998.75]], "ms2_explained_intensity": 0.695}, {"metadata": {"COMPOUND_NAME": "Citrulline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.363000", "EXACTMASS": "477.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,30-31H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426646", "EXTRACTSCAN": "1260", "SCANS": "149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "149", "FORMULA": "C27H47N3O4", "INCHIAUX": "IKTVVPMBOBSUSI-REOQGYFWSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-056r-3900500000-fd7eca8ef90a7aed8a0e"}, "peaks": [[50.563122, 4216.103516], [53.151138, 6866.17334], [58.13084, 4558.17627], [66.854439, 4821.286133], [70.065651, 15985.418945], [72.483994, 4427.831543], [74.189034, 4443.779297], [81.070236, 12097.916992], [92.548668, 12196.722656], [92.554527, 12293.237305], [93.069977, 7962.774902], [95.085716, 14856.030273], [105.070236, 8181.04248], [107.085457, 7874.029297], [107.166054, 4647.780762], [111.251541, 7323.322754], [113.071297, 24272.533203], [114.055183, 6996.429688], [115.086617, 6614.555664], [116.070427, 5478.141602], [119.085457, 5773.827637], [121.101196, 10453.59375], [128.943069, 5828.661133], [131.48616, 5966.752441], [133.099945, 5707.180664], [135.116531, 8731.369141], [147.116669, 6455.398926], [149.132004, 17387.486328], [159.07605, 85904.414062], [161.131805, 7030.569824], [163.148224, 8629.355469], [175.14801, 19748.761719], [176.102509, 12286.837891], [189.162537, 10536.466797], [203.179062, 9571.139648], [285.256927, 18895.279297], [352.205658, 6387.205078], [411.220642, 5590.057129], [461.336639, 38609.921875], [478.362915, 121135.421875]], "ms2_explained_intensity": 0.6518}, {"metadata": {"COMPOUND_NAME": "Citrulline_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "500.343000", "EXACTMASS": "477.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,30-31H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426647", "EXTRACTSCAN": "1261", "SCANS": "150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "150", "FORMULA": "C27H47N3O4", "INCHIAUX": "IKTVVPMBOBSUSI-REOQGYFWSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udi-1940240000-3edbb27dbc4f0e3c3a2d"}, "peaks": [[76.648827, 5517.088379], [79.054771, 6703.175293], [81.070457, 43174.820312], [88.81118, 5080.693848], [91.054573, 14100.511719], [92.549202, 9548.333008], [92.554962, 11772.678711], [93.070137, 29319.832031], [95.085716, 31706.134766], [100.164886, 5618.145996], [102.055222, 350096.0], [102.060562, 6371.643555], [105.070168, 34443.988281], [107.085587, 32647.953125], [109.101196, 27484.476562], [117.070107, 8012.765137], [119.085403, 36905.03125], [121.101227, 38130.226562], [123.116577, 10811.425781], [131.085526, 29304.705078], [133.100922, 62369.617188], [134.902954, 6215.882324], [135.116516, 23465.679688], [138.052124, 23514.283203], [143.085571, 11962.067383], [145.101059, 30115.154297], [147.116577, 69626.414062], [149.132401, 43913.542969], [153.06308, 48058.632812], [157.076614, 5721.79834], [157.100998, 16314.806641], [159.116394, 73193.515625], [161.132202, 56274.933594], [163.147369, 27240.902344], [171.116806, 11351.779297], [173.13205, 63581.40625], [175.147278, 28137.734375], [177.164124, 7045.511719], [181.057755, 10305.425781], [185.131836, 19090.994141], [187.147415, 38889.085938], [189.164642, 12567.105469], [198.084732, 16214.040039], [199.147507, 17050.181641], [200.031403, 225922.15625], [200.155228, 6637.223633], [201.163406, 22362.505859], [201.415131, 7381.42627], [203.178925, 14734.496094], [213.163086, 42097.3125], [215.179199, 13294.757812], [227.178635, 33099.800781], [241.194595, 10879.558594], [283.241211, 216691.984375], [302.018219, 5819.399414], [306.492279, 5752.701172], [314.002167, 6706.585938], [402.24588, 11524.648438], [402.299438, 296931.40625], [439.326935, 9354.583984], [457.335876, 15904.618164], [483.319183, 29004.830078], [500.2742, 267439.0], [500.34436, 398878.78125], [1019.618652, 6660.378418]], "ms2_explained_intensity": 0.763}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.320000", "EXACTMASS": "461.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43NO5/c1-16(29)20-9-10-21-19-8-7-17-15-18(28-23(25(32)33)5-4-6-24(30)31)11-13-26(17,2)22(19)12-14-27(20,21)3/h17-23,28H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426648", "EXTRACTSCAN": "1262", "SCANS": "151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "151", "INCHIAUX": "AVCHZEOHDBGUQN-MGPLTCFISA-N", "FORMULA": "C27H43NO5", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001i-2940100000-7f50e506f82fd659fc5e"}, "peaks": [[51.368649, 4354.292969], [55.072151, 4545.532715], [58.414928, 4530.721191], [67.054893, 11962.03418], [69.070549, 5226.105957], [79.054947, 12751.049805], [79.063728, 9427.167969], [81.07045, 42434.625], [83.085876, 7988.331055], [88.039818, 12626.205078], [91.05442, 11336.410156], [92.550377, 19072.347656], [93.070297, 31137.414062], [95.058434, 7185.540039], [95.085922, 48615.03125], [97.074158, 28693.638672], [97.101357, 9496.053711], [105.070221, 72762.84375], [106.049896, 13019.708984], [107.085777, 52283.996094], [109.101227, 40303.816406], [117.069923, 23363.121094], [118.064728, 6570.157715], [119.085663, 43387.957031], [121.101547, 34154.25], [123.116783, 21655.433594], [128.10675, 5778.677246], [129.070145, 7962.170898], [131.085388, 56205.78125], [133.100937, 79233.421875], [135.116425, 23675.761719], [137.132202, 8699.640625], [143.085114, 16916.078125], [145.101135, 52459.789062], [145.133301, 8213.954102], [147.116409, 68715.179688], [148.060211, 60556.574219], [149.132202, 69673.703125], [157.101044, 19950.753906], [159.116699, 68758.3125], [161.132202, 59523.8125], [163.147873, 24325.789062], [165.162979, 11446.100586], [171.116516, 14873.509766], [172.122879, 6023.675293], [173.131897, 78024.015625], [175.147339, 26135.892578], [177.16301, 8656.027344], [185.131943, 18997.794922], [187.148148, 53512.792969], [189.163773, 15569.425781], [199.148087, 23356.640625], [200.155716, 13407.625977], [201.163788, 27112.941406], [203.179794, 12944.393555], [213.163132, 55940.019531], [214.172043, 6903.538574], [215.178436, 25738.927734], [221.106506, 19884.693359], [222.109482, 18671.957031], [227.178726, 46746.625], [241.192322, 7160.945801], [257.225891, 33704.339844], [283.208771, 11873.003906], [283.241272, 323268.875], [283.274261, 7563.628418], [315.268097, 14513.40625], [329.26413, 20023.792969], [342.16806, 15441.325195], [462.224548, 34156.402344], [462.319489, 93577.28125], [462.412994, 54678.398438], [467.509186, 5594.839844], [470.638947, 5463.683105]], "ms2_explained_intensity": 0.8488}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.320000", "EXACTMASS": "461.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43NO5/c1-16(29)20-9-10-21-19-8-7-17-15-18(28-23(25(32)33)5-4-6-24(30)31)11-13-26(17,2)22(19)12-14-27(20,21)3/h17-23,28H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426649", "EXTRACTSCAN": "1263", "SCANS": "152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "152", "INCHIAUX": "AVCHZEOHDBGUQN-MGPLTCFISA-N", "FORMULA": "C27H43NO5", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-03di-3720900000-101d8acb0df72dbbdb21"}, "peaks": [[50.992241, 3836.41748], [51.36869, 8572.642578], [51.649391, 3781.199951], [53.896141, 4154.690918], [62.733219, 4176.725098], [79.307091, 4839.080566], [81.070053, 7233.085449], [88.039467, 7467.376465], [89.507446, 4710.814941], [92.552917, 20126.183594], [93.070099, 10565.526367], [95.085793, 11115.12793], [105.070213, 11227.660156], [107.085899, 10610.085938], [119.085823, 9467.011719], [120.995483, 5228.126465], [121.101097, 14408.100586], [123.116966, 5363.789551], [131.085968, 11755.011719], [133.101013, 21140.994141], [135.11647, 8330.155273], [145.100571, 12513.925781], [147.116455, 18527.787109], [149.132416, 5960.025879], [151.816559, 4869.283691], [159.11647, 13582.857422], [161.131714, 8623.429688], [173.131958, 9924.193359], [177.16449, 7398.23584], [187.147308, 14315.399414], [213.164093, 12353.52832], [215.17923, 9456.859375], [227.177948, 8636.770508], [283.238678, 5153.154785], [297.255554, 16704.611328], [322.655365, 5406.6875], [341.007935, 5583.270996], [402.299408, 27597.509766], [462.254486, 6454.933105], [462.319244, 165070.859375], [462.398651, 27766.650391]], "ms2_explained_intensity": 0.5224}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "495.320000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426650", "EXTRACTSCAN": "1264", "SCANS": "153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "153", "INCHIAUX": "FAIQHIVBJRIUNM-BZANYPONSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-1920700000-dea2d33ab919f2f011a3"}, "peaks": [[79.054817, 42928.859375], [81.065559, 15609.483398], [81.070427, 508414.8125], [81.07415, 8644.237305], [81.075432, 11865.191406], [82.073624, 7278.759766], [91.054573, 29242.203125], [92.049927, 60040.214844], [92.551224, 29492.871094], [93.070267, 72705.703125], [95.049637, 10202.59082], [95.085869, 83850.976562], [97.101303, 28508.042969], [99.148163, 7014.842773], [105.065323, 5677.920898], [105.069992, 66886.054688], [107.085716, 88962.390625], [109.101334, 79838.148438], [110.060143, 19926.492188], [117.069656, 13325.982422], [119.085609, 53394.679688], [120.044411, 2715775.0], [120.062141, 16066.599609], [121.047882, 11239.741211], [121.101051, 66656.929688], [123.116882, 31243.839844], [131.085388, 48140.828125], [133.101135, 87442.054688], [135.116486, 85300.914062], [137.131805, 9042.18457], [143.085251, 11539.291992], [144.433105, 7025.836426], [145.101181, 69798.445312], [147.116531, 121071.859375], [147.128189, 7998.670898], [149.132217, 84673.570312], [157.100662, 14499.97168], [159.116592, 96444.179688], [161.13208, 143029.828125], [163.147934, 18863.181641], [165.163864, 9870.948242], [171.116745, 7379.058594], [173.132111, 114993.625], [175.147827, 131018.492188], [177.164093, 14435.470703], [185.13266, 18617.697266], [187.147827, 187130.3125], [188.041504, 7471.348633], [189.163437, 108749.804688], [191.179123, 9964.679688], [195.076492, 29532.523438], [199.147919, 28960.234375], [201.163269, 100948.960938], [203.179092, 35430.855469], [213.16243, 34133.242188], [215.178955, 54568.425781], [217.194565, 53953.898438], [227.17868, 65982.773438], [236.874802, 8192.375], [241.194366, 23014.386719], [255.210785, 14843.760742], [257.22525, 45143.382812], [283.241241, 861751.25], [284.242706, 11157.232422], [301.251648, 56444.597656], [311.324402, 8371.461914], [402.276825, 24774.986328], [418.303925, 9757.595703], [420.288513, 3439444.75], [451.343414, 14139.058594], [477.312317, 17160.326172], [495.318054, 206673.859375], [617.964417, 7595.328613], [718.013184, 11868.450195], [797.90155, 8067.611816]], "ms2_explained_intensity": 0.962}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "495.321000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426651", "EXTRACTSCAN": "1265", "SCANS": "154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "154", "INCHIAUX": "FAIQHIVBJRIUNM-BZANYPONSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-1910200000-e1b7959a622bf79128da"}, "peaks": [[73.990822, 5519.809082], [81.070312, 19339.857422], [83.004494, 5859.588867], [91.054268, 8773.790039], [92.553291, 26473.376953], [93.070236, 13206.302734], [95.085762, 12926.948242], [95.104622, 5246.405273], [105.033653, 12599.051758], [105.070282, 15349.676758], [107.085358, 8182.623047], [109.101517, 5855.722168], [119.085716, 9430.958984], [119.616257, 5534.957031], [120.044456, 161460.359375], [121.101387, 8414.191406], [131.085785, 9123.318359], [133.100861, 20051.330078], [135.116516, 12958.251953], [139.188721, 5753.181152], [145.101196, 10178.408203], [147.116516, 21583.605469], [149.132172, 10549.345703], [157.100555, 7223.231445], [159.116806, 22563.285156], [161.132339, 11816.404297], [163.147156, 5761.550781], [173.132095, 17492.240234], [182.657715, 5739.969727], [185.131729, 6750.92334], [187.147476, 13234.569336], [195.075897, 24642.863281], [199.146469, 6887.411621], [208.112106, 20070.064453], [213.162201, 8059.208496], [221.092117, 10639.736328], [227.179047, 13502.463867], [283.24118, 37388.148438], [289.671753, 5409.809082], [420.289337, 109813.179688]], "ms2_explained_intensity": 0.9116}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "495.321000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426652", "EXTRACTSCAN": "1266", "SCANS": "155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "155", "INCHIAUX": "FAIQHIVBJRIUNM-BZANYPONSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-1920700000-7b3ef4c11bf95b2d478b"}, "peaks": [[50.985279, 5746.213867], [53.38633, 4874.071289], [61.184761, 6113.180664], [62.292709, 6335.656738], [65.039291, 9738.260742], [67.054787, 20310.802734], [69.070549, 9997.739258], [72.76178, 7464.190918], [79.054718, 30490.212891], [81.070442, 224625.53125], [83.0858, 8423.480469], [91.05455, 31782.273438], [92.049957, 56730.78125], [92.553757, 23943.166016], [93.07032, 73689.664062], [95.085869, 82845.789062], [105.033813, 21177.507812], [105.070107, 102192.09375], [106.037086, 9941.232422], [107.085663, 75953.710938], [109.101334, 75673.234375], [110.06012, 22383.677734], [112.609001, 6015.418945], [117.069946, 13777.379883], [119.085548, 85288.554688], [120.044411, 1928693.125], [120.062134, 14537.737305], [120.079437, 9048.154297], [121.101173, 83242.25], [123.116821, 36564.167969], [131.085434, 74798.523438], [133.101181, 126321.429688], [135.11676, 51011.5625], [143.08522, 22529.9375], [145.100998, 83557.65625], [147.116455, 147340.625], [149.132248, 73252.085938], [151.111603, 10030.124023], [157.101395, 36411.933594], [159.116394, 132091.703125], [161.13208, 85576.976562], [163.147354, 36912.667969], [171.116653, 21422.085938], [173.132156, 131871.5], [175.08638, 19413.230469], [175.147949, 68366.828125], [177.102997, 6929.656738], [177.164581, 10109.223633], [185.131531, 34016.835938], [187.147659, 83091.0625], [189.163528, 34002.492188], [195.076141, 96680.46875], [199.1483, 45380.378906], [200.156021, 15755.979492], [201.163284, 47543.511719], [203.179321, 19976.394531], [213.163147, 61726.332031], [215.179626, 27426.158203], [217.194519, 10757.270508], [221.091644, 255213.765625], [222.094727, 6974.549805], [222.236221, 6920.18457], [225.110764, 7153.783203], [227.179108, 49532.789062], [241.193222, 10432.420898], [257.227173, 8345.270508], [283.209259, 8398.09375], [283.241394, 325182.125], [283.273956, 9766.567383], [301.252991, 14084.570312], [402.276764, 21987.636719], [420.288605, 3105077.5], [420.404297, 18870.185547], [477.304382, 9547.90332], [495.312744, 14731.978516]], "ms2_explained_intensity": 0.9822}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "495.321000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426653", "EXTRACTSCAN": "1267", "SCANS": "156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "156", "INCHIAUX": "FAIQHIVBJRIUNM-BZANYPONSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-0910500000-d3e46f6fc2d610e680b9"}, "peaks": [[70.26664, 5760.02002], [72.42012, 4933.591797], [75.214149, 6086.07373], [75.838867, 5462.637207], [79.054733, 15456.799805], [81.070457, 92516.703125], [83.086014, 17579.15625], [86.318398, 5963.919922], [91.054764, 18986.146484], [92.049957, 22694.197266], [92.553093, 40126.535156], [93.070297, 48658.550781], [94.065437, 9558.900391], [95.085876, 75442.039062], [97.101212, 10595.295898], [102.958344, 5957.914551], [104.241417, 6226.726074], [105.070099, 75742.851562], [107.085716, 69254.101562], [109.101357, 65849.257812], [110.060493, 10369.18457], [110.665466, 6093.621094], [118.949493, 5792.179199], [119.085602, 55137.925781], [120.044418, 1622474.875], [121.101067, 74821.320312], [123.116798, 27882.384766], [131.085144, 50569.339844], [132.080597, 27194.384766], [133.100906, 67203.585938], [135.116684, 122174.195312], [137.050522, 5593.457031], [137.095474, 8881.77832], [137.132126, 7695.246582], [145.100815, 77881.140625], [147.116608, 114891.085938], [149.070953, 14953.045898], [149.132202, 78420.445312], [151.111679, 10132.011719], [157.100891, 14611.398438], [158.059814, 12772.324219], [159.116547, 118589.484375], [161.132156, 158232.390625], [161.600113, 6062.835449], [163.147568, 42676.429688], [165.12648, 14808.508789], [171.116852, 17272.539062], [173.132202, 80285.804688], [175.147873, 74521.976562], [177.163376, 9750.916992], [185.132401, 19367.390625], [187.147705, 101591.523438], [189.163803, 27419.291016], [191.143265, 7880.783691], [195.061646, 6353.085938], [195.076141, 404290.84375], [199.147659, 26090.574219], [201.163391, 96585.570312], [204.89679, 6339.303223], [213.163422, 33117.691406], [215.179977, 18002.636719], [217.194519, 16485.216797], [227.179947, 38930.464844], [233.091385, 61651.433594], [241.194321, 48581.550781], [243.211212, 7632.314941], [255.211441, 10445.679688], [257.225677, 54733.113281], [283.209473, 16324.088867], [283.241211, 331860.40625], [301.251465, 59932.429688], [376.263275, 114196.234375], [394.30954, 18119.070312], [402.278107, 203016.625], [420.288544, 1673593.125], [438.298309, 10999.714844], [451.291901, 13006.069336], [460.439178, 7142.844238], [477.310333, 29087.001953], [495.319885, 277095.625], [631.150513, 7036.174805], [813.811584, 7136.656738]], "ms2_explained_intensity": 0.9408}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "517.303000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426654", "EXTRACTSCAN": "1268", "SCANS": "157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "157", "INCHIAUX": "FAIQHIVBJRIUNM-BZANYPONSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014i-0200190000-24b0e39450a393ddb500"}, "peaks": [[81.070351, 46210.019531], [86.34948, 5300.235352], [86.639633, 4913.652832], [92.049782, 7234.811035], [92.551231, 24667.089844], [93.069702, 7651.342773], [110.059387, 7120.863281], [120.044456, 347900.75], [120.842979, 5160.827637], [121.101547, 7863.705078], [121.791313, 5467.248047], [123.117302, 5661.035156], [131.238525, 5725.766602], [133.100632, 9601.599609], [145.101471, 7429.970703], [147.116241, 8525.486328], [149.13269, 7865.716309], [159.116669, 9940.994141], [160.557541, 5978.3125], [161.132263, 12769.158203], [175.148071, 11235.675781], [187.148605, 9784.384766], [189.164505, 6641.696777], [201.164551, 7456.630859], [217.195435, 8845.21582], [227.179123, 7363.228027], [252.787842, 6789.691406], [283.241608, 66011.304688], [351.224548, 7774.810059], [419.332184, 8489.064453], [420.288818, 202417.15625], [442.273529, 17740.0625], [499.292328, 35185.0625], [517.30249, 1453444.125], [691.456787, 12029.113281]], "ms2_explained_intensity": 0.3603}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "517.303000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426655", "EXTRACTSCAN": "1269", "SCANS": "158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "158", "INCHIAUX": "FAIQHIVBJRIUNM-BZANYPONSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01b9-1500490000-9dba5b8c34132b23697d"}, "peaks": [[51.136269, 5573.949219], [57.477989, 45009.363281], [60.515369, 5625.714355], [65.039757, 6575.148926], [81.070473, 58674.511719], [92.548859, 12998.147461], [93.070442, 9643.246094], [95.086037, 7956.70166], [105.069778, 16526.763672], [107.085762, 9443.789062], [109.101433, 11301.835938], [118.811852, 6403.422852], [119.0858, 10139.805664], [120.044434, 368197.09375], [120.368568, 6890.893555], [121.101768, 8702.037109], [133.100845, 19238.154297], [135.116714, 10018.962891], [147.116577, 12212.814453], [149.132721, 7871.260254], [159.116196, 17478.886719], [161.132019, 13083.756836], [171.479843, 7357.288574], [175.14711, 9648.789062], [201.162994, 7097.781738], [281.26651, 7721.247559], [283.242401, 37823.398438], [420.288788, 396660.71875], [430.461792, 8182.57666], [499.293457, 18893.359375], [517.30249, 825755.4375]], "ms2_explained_intensity": 0.5283}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "445.378000", "EXACTMASS": "444.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21,23-26,29H,5-18H2,1-4H3,(H,30,31)/t19?,21?,23-,24+,25-,26-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426656", "EXTRACTSCAN": "1270", "SCANS": "159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "159", "INCHIAUX": "LXOKEOJUFXCLGV-IBDBHHCTSA-N", "FORMULA": "C28H48N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-3930200000-9d31f978597e1c51d66f"}, "peaks": [[53.551842, 5157.297852], [55.11705, 4920.887695], [56.39336, 4322.143555], [57.97831, 4682.020996], [67.054893, 7940.012695], [72.045013, 6938.158203], [74.518013, 4827.675781], [79.054749, 15157.398438], [80.112999, 4830.209473], [81.070427, 192049.078125], [82.20359, 6208.763672], [86.096863, 64440.796875], [91.054619, 15527.345703], [92.549881, 24555.193359], [92.556183, 8735.655273], [93.070137, 38964.722656], [95.085777, 25340.935547], [97.101547, 5619.587402], [105.069931, 36229.183594], [107.085709, 32683.302734], [109.10125, 22589.056641], [116.577187, 5966.782715], [117.070053, 10799.455078], [119.085533, 26658.513672], [121.101303, 43906.121094], [123.116837, 8485.292969], [124.97905, 4692.603027], [128.106918, 112728.921875], [131.085251, 14281.506836], [133.101196, 46240.785156], [135.116577, 22403.927734], [145.075638, 7645.812988], [145.100861, 20949.667969], [145.133286, 477207.90625], [147.116226, 45050.445312], [149.132126, 22851.515625], [157.100845, 6745.834961], [159.116699, 34088.542969], [161.132324, 42417.425781], [163.148163, 5837.72998], [171.116592, 11993.767578], [173.131882, 38195.167969], [175.147491, 38548.546875], [185.132614, 11078.463867], [187.14801, 30663.796875], [189.164047, 15329.102539], [199.148911, 12243.40625], [201.163116, 31524.080078], [203.178452, 10219.173828], [213.162979, 25034.617188], [215.179276, 16686.646484], [217.195084, 11118.354492], [227.179321, 20124.125], [257.225403, 13630.386719], [275.105713, 7436.044434], [276.113281, 11299.571289], [283.209534, 8385.264648], [283.241302, 291396.875], [289.144257, 15983.921875], [301.250183, 32902.511719], [307.155518, 7954.86377], [346.173584, 5209.790039], [352.822418, 4930.492188], [445.223572, 26122.283203], [445.377808, 334547.5]], "ms2_explained_intensity": 0.8205}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "445.378000", "EXACTMASS": "444.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21,23-26,29H,5-18H2,1-4H3,(H,30,31)/t19?,21?,23-,24+,25-,26-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426657", "EXTRACTSCAN": "1271", "SCANS": "160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "160", "INCHIAUX": "LXOKEOJUFXCLGV-IBDBHHCTSA-N", "FORMULA": "C28H48N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-002b-2810900000-edcd9e7f7d0694feadc0"}, "peaks": [[72.452888, 5584.041016], [81.070549, 28843.740234], [83.900101, 4651.066895], [86.096603, 20035.955078], [92.552162, 28677.898438], [93.070053, 11141.828125], [95.085693, 6177.18457], [105.069809, 18415.269531], [107.085022, 8467.932617], [109.101059, 9154.754883], [112.111702, 7166.979004], [119.085358, 10851.949219], [121.100883, 12149.374023], [128.106934, 36462.59375], [131.085983, 6126.439941], [133.100647, 22441.1875], [135.116745, 7991.637207], [145.1008, 7774.154297], [145.133347, 145372.140625], [147.116119, 22259.726562], [149.132217, 9527.230469], [159.116043, 15297.443359], [161.131653, 13788.503906], [163.14679, 7302.136719], [163.655304, 5133.694336], [166.627914, 5284.228027], [171.14888, 45464.039062], [173.131714, 14048.222656], [175.146622, 5780.484375], [187.147079, 9561.895508], [201.163651, 7201.578613], [215.179031, 7180.574707], [227.179703, 9394.494141], [283.241364, 42267.175781], [427.161499, 10676.181641], [427.367218, 209886.71875], [445.376129, 232247.125], [722.15271, 5639.625977], [840.374207, 6112.40918]], "ms2_explained_intensity": 0.7189}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "445.378000", "EXACTMASS": "444.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H48N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21,23-26,29H,5-18H2,1-4H3,(H,30,31)/t19?,21?,23-,24+,25-,26-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426658", "EXTRACTSCAN": "1272", "SCANS": "161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "161", "INCHIAUX": "LXOKEOJUFXCLGV-IBDBHHCTSA-N", "FORMULA": "C28H48N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-1641900000-4e8f6e78703d02c373af"}, "peaks": [[62.547138, 4670.404297], [67.354408, 4262.949707], [75.036079, 4772.306152], [76.764397, 4955.466309], [79.054497, 5359.759766], [81.070396, 30720.164062], [86.096863, 40145.636719], [91.054802, 29650.806641], [92.554123, 15189.239258], [93.070061, 15353.792969], [95.085854, 24961.875], [104.049698, 15560.869141], [105.033623, 11493.166016], [105.069977, 18544.978516], [107.08567, 25949.904297], [109.101334, 19456.888672], [118.06514, 17682.111328], [118.835373, 5562.090332], [119.085312, 19596.876953], [120.080711, 17182.371094], [121.06485, 8102.972656], [121.101151, 25449.212891], [128.106918, 96578.0], [130.064789, 9244.192383], [131.059921, 8789.083008], [131.085312, 20004.796875], [133.100937, 35961.652344], [135.116348, 15821.604492], [136.075211, 32860.546875], [143.085876, 6825.139648], [145.075851, 92480.484375], [145.101151, 31137.660156], [145.133301, 278319.46875], [146.059799, 18147.134766], [147.116592, 37604.757812], [149.132553, 18486.6875], [151.075027, 9649.371094], [152.078568, 7238.052246], [156.136047, 5514.666016], [157.100479, 9238.148438], [159.116562, 48343.007812], [161.132233, 18300.078125], [163.146713, 8230.786133], [171.116241, 10969.942383], [173.13205, 36432.5], [175.147888, 9492.097656], [184.086884, 6466.806641], [185.082397, 28884.677734], [185.132339, 12093.412109], [185.265259, 5412.115234], [187.073181, 6590.219238], [187.147964, 31089.9375], [188.0811, 7791.419922], [189.163879, 11147.210938], [199.147842, 9391.336914], [200.156113, 11884.657227], [201.163422, 16562.064453], [202.097885, 17717.923828], [206.096237, 6541.181641], [213.163467, 24214.667969], [214.171738, 6996.904297], [215.179504, 19246.744141], [227.178818, 48079.96875], [233.106415, 9342.395508], [246.100586, 6990.38916], [248.118088, 8728.28125], [249.101425, 9947.410156], [250.109039, 7877.987793], [255.17041, 5180.554688], [265.132935, 16506.078125], [272.116211, 6355.224609], [275.104706, 86134.015625], [275.13092, 9442.692383], [276.112213, 104410.992188], [276.141388, 9900.774414], [283.240784, 76064.578125], [285.114136, 6207.518555], [287.12796, 11070.573242], [288.136688, 10408.041016], [289.143646, 157949.1875], [290.128204, 68944.859375], [291.135834, 53577.203125], [307.153839, 72683.273438], [308.138947, 23508.146484], [309.146454, 35290.292969], [329.193298, 6234.994629], [377.174622, 50397.109375], [395.186493, 7241.655273], [427.210876, 41951.816406], [445.222656, 575263.8125], [445.273041, 20823.873047], [445.377777, 870257.875], [581.234375, 7162.360352], [717.840637, 8031.407227], [731.703064, 7131.700684], [768.19812, 6095.570312]], "ms2_explained_intensity": 0.5633}, {"metadata": {"COMPOUND_NAME": "phentermine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.372000", "EXACTMASS": "449.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)(C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H47NO/c1-21(32-29(2,3)20-22-9-7-6-8-10-22)26-13-14-27-25-12-11-23-19-24(33)15-17-30(23,4)28(25)16-18-31(26,27)5/h6-10,21,23,25-28,32H,11-20H2,1-5H3/t21?,23?,25-,26+,27-,28-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426659", "EXTRACTSCAN": "1273", "SCANS": "162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "162", "INCHIAUX": "OMMIPHZKJUEZHB-CXPGGWMTSA-N", "FORMULA": "C31H47NO", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udi-2710900000-0035d0d2ebc5665bc088"}, "peaks": [[50.041229, 31159.783203], [55.05489, 3921.644531], [63.694641, 4049.866943], [67.054497, 4348.928711], [68.340073, 5481.729004], [70.989288, 3883.823242], [79.054703, 5952.525879], [80.562309, 4940.645996], [81.070267, 18563.705078], [91.054489, 12583.463867], [92.551407, 21128.085938], [93.070229, 17405.671875], [95.085693, 21064.951172], [105.070061, 131302.171875], [106.816917, 5410.90918], [107.085716, 27753.585938], [109.101219, 12652.224609], [117.069794, 16033.386719], [117.505913, 4407.545898], [119.085289, 17368.988281], [121.10096, 17101.859375], [122.096474, 17992.808594], [123.11689, 16716.449219], [131.085358, 26617.628906], [133.101044, 37930.066406], [135.11673, 13031.754883], [137.095444, 10504.832031], [137.454803, 4849.276367], [143.085037, 11658.385742], [145.100632, 28054.714844], [147.116486, 33373.558594], [149.131851, 8374.898438], [157.100861, 6769.655273], [159.116608, 26787.876953], [161.132202, 16717.625], [163.146774, 6928.979492], [173.132431, 13097.270508], [175.147415, 9381.533203], [185.132141, 13375.825195], [187.147873, 24602.962891], [198.222183, 5270.737793], [199.148544, 10440.413086], [201.162292, 11280.802734], [213.163742, 21341.236328], [214.665939, 4907.479492], [215.178909, 12165.637695], [219.410751, 5150.055664], [227.179367, 11339.354492], [240.298218, 4949.595703], [297.256165, 19866.019531], [450.323273, 15893.249023], [450.371826, 641705.75]], "ms2_explained_intensity": 0.4844}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "470.362000", "EXACTMASS": "469.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O", "INCHI": "InChI=1S/C30H47NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21-26,31-33H,6-9,11-16,18H2,1-4H3/t19?,21?,22-,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426660", "EXTRACTSCAN": "1274", "SCANS": "163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "163", "FORMULA": "C30H47NO3", "INCHIAUX": "LWNUBFUUKCYZMC-NHXNABSZSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-0fk9-2900500000-ceec364b7d9545c889df"}, "peaks": [[52.259621, 65223.984375], [52.262299, 351736.59375], [55.054939, 42683.375], [67.054787, 106152.742188], [67.853088, 24421.300781], [69.070717, 33191.910156], [71.176804, 22677.648438], [77.332764, 21536.273438], [79.054863, 88505.640625], [81.070412, 323317.875], [83.085907, 104830.242188], [85.650902, 30965.548828], [87.498573, 23756.191406], [91.054619, 441308.59375], [92.551582, 173562.796875], [93.070236, 260396.265625], [93.852043, 22969.904297], [95.049408, 120984.851562], [95.085953, 546206.0625], [97.101463, 33907.273438], [105.069992, 145171.265625], [105.153503, 25039.226562], [107.08577, 317237.78125], [107.577553, 32098.875], [109.101517, 302430.0625], [116.819633, 28027.480469], [117.588051, 34886.289062], [119.049118, 476366.1875], [119.085663, 147508.484375], [121.101082, 296728.71875], [123.11657, 171936.921875], [133.100876, 189207.53125], [135.116653, 361325.90625], [136.051544, 89298.078125], [137.059586, 62820.992188], [137.132156, 45962.046875], [147.116547, 192724.59375], [149.132263, 511492.03125], [151.075104, 5471104.5], [151.147705, 32535.154297], [159.115891, 45259.253906], [161.132187, 223143.140625], [161.737289, 28752.714844], [163.147614, 254879.953125], [168.101471, 479644.90625], [168.114731, 40346.3125], [173.132004, 28495.644531], [175.147644, 339916.65625], [175.875626, 28360.546875], [177.1633, 130574.3125], [189.163589, 226770.109375], [203.179352, 174278.21875], [210.380341, 31251.224609], [215.17926, 59687.589844], [229.194061, 37538.851562], [243.210403, 30688.90625], [285.257446, 193329.578125], [320.293823, 30438.699219], [332.292328, 35142.761719], [470.361847, 6898471.5]], "ms2_explained_intensity": 0.6245}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "470.362000", "EXACTMASS": "469.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O", "INCHI": "InChI=1S/C30H47NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21-26,31-33H,6-9,11-16,18H2,1-4H3/t19?,21?,22-,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426661", "EXTRACTSCAN": "1275", "SCANS": "164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "164", "FORMULA": "C30H47NO3", "INCHIAUX": "LWNUBFUUKCYZMC-NHXNABSZSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-0fk9-2900500000-3661f6c09b6c8c0602cb"}, "peaks": [[52.260139, 7441.802734], [52.26231, 21519.095703], [53.61998, 4508.890625], [67.055023, 6492.483398], [79.054314, 5620.544434], [81.070396, 26656.902344], [88.094147, 5273.930664], [91.054733, 21032.251953], [92.548843, 14017.941406], [92.555077, 11351.300781], [93.070221, 24305.962891], [95.085953, 46171.804688], [105.069923, 8719.958984], [107.085709, 23049.816406], [109.101357, 20568.804688], [119.0494, 24559.662109], [119.085938, 12060.551758], [121.101501, 28008.443359], [123.11702, 13785.380859], [125.768188, 5281.689453], [133.100861, 13311.181641], [133.204605, 4828.574707], [135.116684, 22408.337891], [147.116791, 14173.401367], [149.132187, 35806.945312], [151.065384, 6377.756348], [151.075134, 294170.3125], [151.087524, 8781.413086], [161.132248, 12330.017578], [163.148026, 19672.333984], [168.101593, 26994.867188], [173.132568, 6539.491211], [175.147659, 21111.681641], [177.162979, 5986.255371], [178.524612, 4788.423828], [189.162903, 24572.992188], [192.456268, 6567.536133], [203.179367, 15998.431641], [226.994537, 6018.603516], [249.360397, 5453.013672], [249.386154, 5648.083496], [285.258148, 18778.294922], [376.029846, 5996.42041], [445.395813, 6555.952637], [470.293854, 13369.405273], [470.362061, 418827.46875]], "ms2_explained_intensity": 0.5802}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "470.362000", "EXACTMASS": "469.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O", "INCHI": "InChI=1S/C30H47NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21-26,31-33H,6-9,11-16,18H2,1-4H3/t19?,21?,22-,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426662", "EXTRACTSCAN": "1276", "SCANS": "165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "165", "FORMULA": "C30H47NO3", "INCHIAUX": "LWNUBFUUKCYZMC-NHXNABSZSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-0fk9-2900600000-d2460a2cdc4bc6eac9c6"}, "peaks": [[50.260979, 5981.209473], [51.961781, 5491.254395], [52.262329, 52745.183594], [52.348949, 4219.293945], [55.055031, 8547.339844], [57.3508, 5021.901855], [67.054832, 24190.625], [69.070511, 9011.197266], [79.054688, 16952.474609], [81.070473, 68674.9375], [82.894073, 4707.534668], [83.085983, 16176.918945], [91.054626, 54447.6875], [92.553108, 29093.857422], [93.070282, 50386.933594], [95.049629, 10208.314453], [95.085938, 102849.53125], [105.070091, 69133.601562], [107.085762, 63690.746094], [109.101341, 74918.21875], [119.049202, 61284.316406], [119.085747, 44929.878906], [120.080856, 26811.9375], [121.101189, 74116.421875], [123.116814, 39425.566406], [131.085236, 6028.871094], [132.08078, 42551.804688], [133.101044, 39032.203125], [135.116714, 75002.773438], [136.051376, 6634.846191], [137.132141, 13700.818359], [145.100937, 11894.291992], [147.11673, 50278.613281], [149.132324, 72262.34375], [150.091263, 13190.521484], [151.065964, 13730.071289], [151.075119, 668885.1875], [159.116699, 18082.410156], [159.74675, 6158.76416], [160.11203, 10991.995117], [161.132187, 65244.429688], [163.147736, 55721.40625], [168.101654, 54010.875], [173.131882, 13694.87793], [175.147827, 97170.851562], [177.163773, 23872.462891], [187.147476, 9513.303711], [189.163345, 28897.054688], [201.163574, 12341.703125], [201.805954, 5005.60498], [203.178818, 29237.720703], [215.179596, 8035.869629], [217.195267, 9965.978516], [229.194672, 14593.707031], [255.210892, 9528.818359], [273.137115, 9151.75293], [273.220551, 15070.375977], [285.256714, 50650.78125], [320.296326, 9116.959961], [332.295319, 7454.916504], [333.160767, 6704.013672], [434.34024, 45576.40625], [452.350952, 128863.984375], [466.679047, 6678.877441], [470.361847, 1057841.25], [470.501709, 9614.118164]], "ms2_explained_intensity": 0.6765}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "470.362000", "EXACTMASS": "469.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O", "INCHI": "InChI=1S/C30H47NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21-26,31-33H,6-9,11-16,18H2,1-4H3/t19?,21?,22-,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426663", "EXTRACTSCAN": "1277", "SCANS": "166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "166", "FORMULA": "C30H47NO3", "INCHIAUX": "LWNUBFUUKCYZMC-NHXNABSZSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-0fk9-2900500000-7c005204fee8f76cbbe2"}, "peaks": [[52.26226, 26636.322266], [54.096249, 4244.655762], [66.512703, 4995.871094], [67.054909, 9938.983398], [77.487534, 4880.48291], [79.054413, 6574.024902], [81.070343, 51111.351562], [83.086014, 11864.311523], [88.440781, 5012.717773], [91.05455, 39665.097656], [92.550423, 29226.671875], [93.07032, 25049.673828], [95.049408, 9687.306641], [95.08593, 52812.738281], [98.809021, 4893.075195], [105.070213, 29602.609375], [107.085899, 26986.433594], [109.101677, 32764.195312], [119.049278, 45508.082031], [119.08577, 15441.72168], [121.101044, 36681.328125], [123.11676, 14342.84668], [130.070724, 5316.936035], [132.080811, 9327.780273], [133.101105, 25109.714844], [135.116653, 40099.152344], [137.059494, 6579.705078], [145.1017, 6925.508301], [147.116943, 26806.957031], [149.132126, 43312.171875], [151.075119, 447066.40625], [152.078659, 8627.505859], [159.116943, 12116.930664], [161.132355, 22508.423828], [163.147858, 23346.728516], [168.10141, 44569.949219], [175.147476, 28971.673828], [177.164185, 11961.905273], [178.91954, 5717.472656], [187.148941, 6130.927734], [189.163467, 16433.951172], [203.179672, 15143.833008], [210.37941, 5341.601074], [215.178802, 7311.144531], [229.194855, 11556.668945], [259.480652, 5431.424805], [284.244659, 10489.933594], [285.255188, 36272.179688], [298.011475, 5675.352051], [347.735291, 6234.081543], [434.338562, 16365.048828], [452.350342, 25844.029297], [470.361877, 544517.75], [470.432922, 8212.418945]], "ms2_explained_intensity": 0.6483}, {"metadata": {"COMPOUND_NAME": "Carnosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "527.358000", "EXACTMASS": "526.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H46N4O4/c1-18(35)23-6-7-24-22-5-4-19-14-20(8-11-29(19,2)25(22)9-12-30(23,24)3)32-13-10-27(36)34-26(28(37)38)15-21-16-31-17-33-21/h16-17,19-20,22-26,32H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t19?,20?,22-,23+,24-,25-,26?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426664", "EXTRACTSCAN": "1278", "SCANS": "167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "167", "INCHIAUX": "TYJBDXNTQCTNNN-GSSACYLVSA-N", "FORMULA": "C30H46N4O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-03gi-2970000000-64952b7b26d68b0c3811"}, "peaks": [[58.750408, 4204.53125], [71.359482, 5012.165039], [79.054688, 8247.130859], [80.657784, 5835.053711], [81.066063, 8097.160156], [81.070427, 88636.851562], [92.013123, 5448.830566], [92.551842, 24123.550781], [93.070473, 13145.754883], [95.085747, 13522.619141], [104.660538, 5329.146484], [105.070107, 16823.744141], [107.085609, 14891.266602], [109.101067, 6109.550293], [110.071426, 129846.53125], [110.90831, 5704.063477], [119.085442, 11766.817383], [121.10128, 13029.3125], [122.071152, 20563.964844], [129.903885, 5512.26123], [131.085281, 12981.020508], [133.101181, 11007.317383], [135.116821, 7802.591797], [138.066116, 9509.416016], [145.100998, 7581.070312], [147.116638, 23843.060547], [149.132294, 13404.270508], [152.081375, 12685.731445], [156.076584, 70943.320312], [159.116318, 17644.201172], [161.132233, 13645.52832], [164.081696, 26742.935547], [173.132278, 16569.759766], [175.148193, 6795.032715], [180.076492, 22431.253906], [181.107925, 22895.671875], [187.147919, 21520.933594], [198.087097, 18598.003906], [201.163254, 13836.874023], [203.178665, 8491.640625], [204.277893, 5767.863281], [208.111313, 14341.120117], [209.103897, 12572.702148], [210.0867, 82049.632812], [226.121735, 11515.87207], [227.113144, 191782.75], [283.241058, 120196.015625], [302.169373, 17697.277344], [509.34491, 15263.867188], [527.358276, 10094.814453]], "ms2_explained_intensity": 0.9361}, {"metadata": {"COMPOUND_NAME": "Carnosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "527.358000", "EXACTMASS": "526.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H46N4O4/c1-18(35)23-6-7-24-22-5-4-19-14-20(8-11-29(19,2)25(22)9-12-30(23,24)3)32-13-10-27(36)34-26(28(37)38)15-21-16-31-17-33-21/h16-17,19-20,22-26,32H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t19?,20?,22-,23+,24-,25-,26?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426665", "EXTRACTSCAN": "1279", "SCANS": "168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "168", "INCHIAUX": "TYJBDXNTQCTNNN-GSSACYLVSA-N", "FORMULA": "C30H46N4O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-01t9-1920030000-2705d4d06667e7e96aab"}, "peaks": [[50.116779, 4313.515137], [52.757931, 4330.066406], [54.196098, 4529.937012], [58.595058, 8205.395508], [64.085068, 4507.283691], [81.070183, 8410.525391], [84.15387, 5745.117188], [92.549942, 17507.140625], [95.085907, 9074.508789], [98.612106, 5525.365723], [105.070084, 10548.118164], [110.071411, 115618.742188], [110.078537, 8531.181641], [119.085876, 7548.898438], [122.071037, 9620.540039], [123.116524, 7350.064453], [131.085327, 10955.246094], [131.402161, 5251.488281], [133.101105, 18244.744141], [136.923706, 6244.833496], [145.101715, 8016.083984], [146.78067, 4945.844727], [147.116623, 15128.8125], [149.132401, 9420.323242], [151.111404, 5879.250488], [152.081818, 23758.638672], [156.07634, 64893.332031], [159.116806, 18000.375], [161.132233, 11695.334961], [163.148651, 5823.969727], [164.08168, 20473.050781], [173.132355, 13011.333984], [180.076508, 12038.974609], [181.108139, 10897.679688], [187.147385, 11433.580078], [198.0867, 66593.335938], [199.148087, 6870.188965], [210.087311, 45642.566406], [213.163239, 6459.76416], [227.113434, 48171.472656], [227.179764, 11692.157227], [251.684647, 5513.766602], [283.212433, 6817.088379], [283.241821, 31486.251953], [390.2995, 39836.691406], [476.147308, 5663.222656], [527.278503, 13118.84375], [527.358337, 190690.40625], [527.423889, 4292.60498]], "ms2_explained_intensity": 0.7039}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.394000", "EXACTMASS": "446.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21-26,29,32H,5-18H2,1-4H3,(H,30,31)/t19?,21?,22-,23+,24-,25+,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426666", "EXTRACTSCAN": "1280", "SCANS": "169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "169", "FORMULA": "C28H50N2O2", "INCHIAUX": "WPMVLUJMDXFBDQ-SBJIVGBJSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-3900800000-dd7b15ac89d81ab769b3"}, "peaks": [[60.268921, 5683.088867], [61.244411, 4302.48877], [72.044724, 7220.991699], [72.387787, 4439.455566], [81.070229, 19180.337891], [86.096893, 43111.808594], [86.943123, 4919.070801], [91.054527, 10148.833984], [92.548347, 7476.799316], [92.554443, 12670.632812], [92.598373, 4960.323242], [93.07032, 15597.50293], [95.085953, 34626.058594], [98.962387, 6758.638184], [105.070152, 13622.044922], [107.085564, 10677.691406], [109.101448, 22010.996094], [114.091553, 9120.871094], [119.085571, 6922.112305], [120.080833, 54254.007812], [121.101051, 15977.767578], [123.116501, 5997.629395], [128.106857, 64320.449219], [128.11528, 8833.267578], [133.100754, 7604.29248], [135.116638, 14451.128906], [145.133392, 111210.648438], [147.116394, 12913.174805], [148.075424, 63280.109375], [149.022995, 9361.571289], [149.132507, 20397.650391], [161.132416, 14169.999023], [163.14827, 11979.327148], [175.147903, 18374.695312], [177.163177, 6655.218262], [181.724625, 5427.056641], [190.085617, 32370.910156], [203.17897, 7867.09668], [208.111969, 11941.275391], [285.260132, 5986.671875], [369.141449, 18147.001953], [447.329254, 10769.099609], [447.393311, 517963.8125]], "ms2_explained_intensity": 0.5335}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.394000", "EXACTMASS": "446.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21-26,29,32H,5-18H2,1-4H3,(H,30,31)/t19?,21?,22-,23+,24-,25+,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426667", "EXTRACTSCAN": "1281", "SCANS": "170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "170", "FORMULA": "C28H50N2O2", "INCHIAUX": "WPMVLUJMDXFBDQ-SBJIVGBJSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-2600900000-b52f6537f96f26b2cbe9"}, "peaks": [[57.14909, 25409.4375], [60.045101, 34879.273438], [67.054916, 206714.515625], [69.070518, 102196.710938], [72.044968, 174011.8125], [79.054688, 107683.890625], [81.07045, 555066.25], [83.085991, 148520.78125], [86.096947, 1091609.375], [86.663132, 32496.193359], [90.448753, 28413.748047], [91.054733, 70431.96875], [92.549713, 152387.046875], [93.070213, 300939.5625], [95.08593, 725799.6875], [97.101532, 78934.3125], [105.070107, 145308.328125], [107.0858, 469636.625], [109.101196, 442807.5], [111.846901, 78601.359375], [119.085632, 276058.71875], [121.101196, 484492.90625], [123.116943, 224449.078125], [128.106934, 2084634.5], [133.10112, 349078.4375], [135.116653, 464695.8125], [137.132431, 98638.75], [144.102173, 38235.902344], [145.101196, 50879.652344], [145.133316, 3657724.0], [145.225998, 34125.296875], [147.116516, 263953.5], [149.132278, 616869.8125], [159.116562, 84420.203125], [161.132004, 354647.625], [163.147873, 313813.375], [175.147705, 509143.0], [177.163544, 115325.984375], [189.163559, 331883.6875], [201.163071, 48522.84375], [203.179062, 194953.765625], [217.195206, 63492.800781], [229.193649, 45472.84375], [249.840027, 41383.738281], [285.257721, 228321.703125], [309.138824, 66836.882812], [429.195862, 75334.085938], [429.38382, 1112236.25], [447.393524, 15626710.0], [447.521149, 115371.046875]], "ms2_explained_intensity": 0.5006}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.393000", "EXACTMASS": "446.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H50N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21-26,29,32H,5-18H2,1-4H3,(H,30,31)/t19?,21?,22-,23+,24-,25+,26+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426668", "EXTRACTSCAN": "1282", "SCANS": "171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "171", "FORMULA": "C28H50N2O2", "INCHIAUX": "WPMVLUJMDXFBDQ-SBJIVGBJSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-2700900000-bd953f81f010a764d921"}, "peaks": [[55.054989, 43164.484375], [60.045349, 20293.380859], [67.054947, 106917.226562], [69.070557, 91247.296875], [72.045097, 108450.398438], [79.054657, 52435.671875], [79.412247, 16246.339844], [81.07045, 324616.3125], [83.085899, 87733.226562], [84.570488, 16004.693359], [86.096916, 752803.875], [91.054626, 55422.882812], [92.549248, 76800.25], [93.07029, 217750.8125], [95.085907, 464291.71875], [105.069939, 119242.078125], [107.085747, 232408.34375], [109.101418, 282155.46875], [111.846817, 40847.335938], [119.085541, 144006.421875], [121.101196, 312883.15625], [123.116676, 144482.28125], [128.106934, 1141595.875], [131.085693, 17477.65625], [133.100952, 164060.984375], [135.116577, 280050.8125], [137.131546, 39051.6875], [143.085602, 19439.904297], [145.101395, 37475.003906], [145.124313, 27723.501953], [145.133301, 2078459.375], [147.11644, 168800.0625], [149.132217, 353233.15625], [159.116699, 30975.167969], [160.119492, 22124.507812], [161.132111, 212423.984375], [163.147491, 219535.5625], [175.148102, 247153.0], [177.163712, 60879.292969], [189.163361, 161955.109375], [191.179916, 20771.726562], [194.604248, 19895.779297], [198.344559, 18019.402344], [201.163864, 21645.441406], [203.178574, 88495.007812], [215.179779, 36387.507812], [229.195312, 55065.421875], [285.257843, 109176.859375], [368.970154, 19054.371094], [429.382294, 155489.21875], [447.39386, 7918289.5]], "ms2_explained_intensity": 0.5232}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.320000", "EXACTMASS": "449.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO5/c1-15(27-23(24(30)31)14-32-16(2)28)20-7-8-21-19-6-5-17-13-18(29)9-11-25(17,3)22(19)10-12-26(20,21)4/h15,17-23,27,29H,5-14H2,1-4H3,(H,30,31)/t15?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426669", "EXTRACTSCAN": "1283", "SCANS": "172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "172", "FORMULA": "C26H43NO5", "INCHIAUX": "PSLVLEFEHUANOU-XNVPHOCTSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0f72-2910200000-c5d2d9b5cd70073d1657"}, "peaks": [[50.035469, 81115.226562], [55.05508, 38114.320312], [60.045059, 21094.199219], [67.051872, 8753.1875], [67.054947, 94443.28125], [69.070457, 36622.304688], [71.272636, 6222.393555], [74.446091, 7457.383301], [79.054703, 63884.777344], [81.065521, 8970.202148], [81.070427, 338630.84375], [81.75766, 7434.90918], [83.086021, 105719.320312], [88.034523, 13617.820312], [88.039772, 218623.078125], [91.054619, 48290.753906], [92.547974, 16120.585938], [92.554314, 37961.050781], [93.070267, 197733.046875], [95.079697, 13570.061523], [95.085876, 439700.84375], [97.101639, 38942.613281], [102.055206, 24061.039062], [105.070183, 106785.304688], [106.050079, 167689.203125], [107.078377, 12845.618164], [107.085678, 265548.53125], [109.101379, 296782.96875], [117.06971, 14496.020508], [119.085602, 162350.765625], [121.101143, 347061.1875], [123.116821, 178568.3125], [128.106781, 8066.864746], [130.049561, 70600.734375], [131.033646, 33210.28125], [131.085358, 15166.133789], [132.081039, 19144.626953], [133.100937, 182332.109375], [135.106003, 13318.216797], [135.116592, 415578.78125], [135.127258, 7487.743164], [137.132233, 73648.765625], [145.100922, 31901.880859], [145.133316, 11778.486328], [146.136276, 9817.514648], [147.116577, 197902.140625], [148.06012, 624182.9375], [149.132217, 550701.0], [149.144455, 16106.628906], [151.147827, 28245.777344], [159.116043, 46855.308594], [161.132126, 240473.859375], [161.144974, 17977.660156], [163.147903, 310335.5], [163.161911, 14306.042969], [173.132736, 28814.962891], [175.147751, 589576.4375], [177.163376, 159853.625], [187.148193, 15998.635742], [189.163345, 281658.59375], [191.179337, 14219.121094], [201.163116, 62038.925781], [203.179077, 265013.34375], [215.179092, 82330.445312], [217.195206, 26476.566406], [229.194992, 51169.636719], [237.088287, 9055.785156], [243.210617, 23387.216797], [259.24057, 80721.648438], [285.256927, 606446.1875], [303.267242, 17318.490234], [313.78479, 7944.722168], [390.298767, 26424.126953], [432.32251, 26682.451172], [450.320465, 1606402.875], [450.392517, 45514.691406]], "ms2_explained_intensity": 0.7926}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.320000", "EXACTMASS": "449.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO5/c1-15(27-23(24(30)31)14-32-16(2)28)20-7-8-21-19-6-5-17-13-18(29)9-11-25(17,3)22(19)10-12-26(20,21)4/h15,17-23,27,29H,5-14H2,1-4H3,(H,30,31)/t15?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426670", "EXTRACTSCAN": "1284", "SCANS": "173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "173", "FORMULA": "C26H43NO5", "INCHIAUX": "PSLVLEFEHUANOU-XNVPHOCTSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udj-2920500000-e50085e337dfb3ae9d64"}, "peaks": [[67.054771, 26264.720703], [69.07029, 15671.668945], [71.982529, 16913.970703], [79.05468, 24900.363281], [81.066116, 11335.544922], [81.070457, 158912.890625], [83.086197, 37409.847656], [83.090271, 8047.221191], [83.329376, 6407.374023], [86.015266, 22214.548828], [88.039749, 109871.875], [91.05455, 23017.0], [92.552399, 45314.886719], [93.070267, 85128.898438], [95.079727, 10447.398438], [95.085876, 213078.078125], [97.101349, 35186.925781], [102.05555, 11599.707031], [105.034462, 7084.42334], [105.070038, 72896.398438], [106.050056, 102022.429688], [107.085732, 113844.070312], [109.101433, 141342.203125], [117.070122, 8289.844727], [119.085663, 62347.023438], [120.080803, 16894.580078], [121.093163, 13149.040039], [121.101181, 154588.421875], [123.116783, 94239.484375], [130.0495, 40293.269531], [131.033813, 19349.5], [131.08522, 13377.943359], [133.101181, 64243.683594], [134.096069, 24164.835938], [135.116592, 211354.484375], [137.132294, 45331.097656], [145.101135, 15301.307617], [147.116562, 115629.359375], [148.06015, 375678.3125], [148.072189, 13811.458008], [149.132217, 325717.53125], [151.148163, 17353.484375], [157.695221, 8281.375], [159.117325, 16051.936523], [160.112534, 12532.834961], [161.132004, 158071.296875], [161.144958, 11608.144531], [163.147751, 173985.6875], [167.413712, 8921.380859], [173.13205, 13906.220703], [175.133331, 17082.341797], [175.147873, 247672.328125], [177.163895, 72561.125], [187.148941, 16775.021484], [189.163498, 222341.5], [191.178345, 8700.737305], [201.16304, 26087.302734], [203.179138, 150217.546875], [213.187576, 8053.009277], [215.179413, 34950.960938], [217.195236, 19570.654297], [229.194687, 34426.1875], [243.210556, 13647.277344], [259.24176, 49944.371094], [285.25708, 412046.09375], [303.267639, 10368.402344], [390.29718, 15137.078125], [432.323395, 27305.337891], [450.320465, 1818016.125], [484.603149, 9692.094727], [550.022888, 8144.180176], [667.78363, 9435.983398], [797.732605, 11181.483398], [864.764709, 8573.699219]], "ms2_explained_intensity": 0.6901}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.320000", "EXACTMASS": "449.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO5/c1-15(27-23(24(30)31)14-32-16(2)28)20-7-8-21-19-6-5-17-13-18(29)9-11-25(17,3)22(19)10-12-26(20,21)4/h15,17-23,27,29H,5-14H2,1-4H3,(H,30,31)/t15?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426671", "EXTRACTSCAN": "1285", "SCANS": "174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "174", "FORMULA": "C26H43NO5", "INCHIAUX": "PSLVLEFEHUANOU-XNVPHOCTSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000i-2920100000-eb1529ef25a4e64f0277"}, "peaks": [[50.035511, 4139.453613], [57.305119, 4475.534668], [66.599777, 4386.884766], [67.055077, 5834.729492], [79.05484, 11096.936523], [81.070534, 43315.675781], [83.086014, 7172.312012], [88.039772, 11426.962891], [91.054512, 8976.868164], [92.548439, 11304.049805], [92.554733, 20064.025391], [93.07029, 31561.162109], [95.08593, 59806.703125], [97.101387, 6364.150879], [105.069794, 24518.949219], [106.050346, 8266.208984], [107.085831, 44819.601562], [109.101357, 55257.292969], [114.296913, 5410.954102], [119.085693, 19267.816406], [120.186661, 6324.038574], [121.101273, 51652.945312], [122.833183, 5523.826172], [123.116676, 22076.761719], [133.101089, 37708.484375], [135.1073, 9668.804688], [135.116669, 111647.421875], [137.132141, 10358.854492], [142.464813, 5169.940918], [147.116714, 38527.085938], [148.060364, 71375.3125], [149.132294, 41092.0625], [151.147385, 6369.058594], [159.116623, 7474.517578], [161.132141, 45696.890625], [163.147156, 32712.318359], [165.163239, 18290.257812], [175.147552, 44675.6875], [177.163498, 28737.890625], [183.063171, 5517.745117], [185.673523, 5809.811523], [187.147888, 8003.449219], [189.163559, 52680.667969], [191.178955, 23994.53125], [201.163345, 9973.310547], [202.679321, 5171.23584], [203.179459, 29672.630859], [215.179977, 12690.831055], [217.194916, 6191.370605], [229.195389, 8558.975586], [245.543915, 5317.726074], [249.606918, 5501.654297], [285.25705, 107317.984375], [303.267792, 12889.964844], [314.903198, 5434.835938], [336.427551, 6018.57959], [336.479797, 5925.779785], [450.319427, 90356.875], [450.401947, 31817.580078]], "ms2_explained_intensity": 0.8247}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.261000", "EXACTMASS": "485.254", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](COP(=O)(O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H40NO7P/c1-14(25-21(22(27)28)13-32-33(29,30)31)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t14?,15?,17-,18+,19-,20-,21-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426672", "EXTRACTSCAN": "1286", "SCANS": "175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "175", "INCHIAUX": "WCFMMLNUPDRMMW-SQCQLCHOSA-N", "FORMULA": "C24H40NO7P", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-3920000000-0489dc98039921ea51c6"}, "peaks": [[51.437099, 4404.143066], [67.054787, 15404.875977], [70.029259, 8107.179688], [79.054649, 13724.418945], [81.070389, 52926.9375], [83.086388, 5523.374023], [88.039719, 303563.59375], [88.045227, 11683.707031], [91.054657, 13796.967773], [92.548538, 21607.255859], [92.555107, 16927.957031], [93.070282, 34368.882812], [95.085823, 35771.628906], [97.101784, 6870.295898], [105.069878, 50648.347656], [106.186111, 5024.471191], [107.085533, 49226.429688], [109.101357, 31133.919922], [117.070221, 10576.798828], [119.085648, 52191.609375], [120.36499, 5103.407715], [121.101173, 58698.066406], [123.116371, 12819.558594], [129.070389, 6572.961426], [131.085342, 36986.269531], [133.100754, 67833.125], [135.11647, 24715.935547], [137.132355, 6493.196777], [143.084671, 7604.075195], [145.101196, 47083.375], [147.116364, 71925.789062], [149.132217, 50382.816406], [151.111237, 16486.03125], [152.110855, 5182.092773], [157.100952, 20005.740234], [159.116714, 90345.84375], [161.132217, 60967.085938], [163.147476, 29184.351562], [171.116165, 16426.169922], [173.132172, 85279.96875], [175.147522, 37736.574219], [177.16333, 8319.179688], [185.131851, 27530.238281], [186.015854, 305513.0], [186.032837, 12802.075195], [187.147659, 47342.261719], [189.162888, 14877.383789], [199.147568, 23149.681641], [200.156158, 8433.796875], [201.162964, 26387.982422], [203.179169, 13960.448242], [213.163635, 44647.917969], [215.179581, 10183.553711], [217.194412, 7362.013184], [227.178604, 26718.201172], [255.209473, 6792.88623], [283.241364, 229254.03125], [301.253357, 9565.693359], [345.510101, 6773.588867], [388.282898, 75551.429688], [426.738007, 7348.436523], [431.671143, 5460.32666], [474.556671, 5941.152344], [486.192841, 8650.328125], [486.260284, 111958.421875]], "ms2_explained_intensity": 0.913}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.261000", "EXACTMASS": "485.254", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](COP(=O)(O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H40NO7P/c1-14(25-21(22(27)28)13-32-33(29,30)31)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t14?,15?,17-,18+,19-,20-,21-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426673", "EXTRACTSCAN": "1287", "SCANS": "176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "176", "INCHIAUX": "WCFMMLNUPDRMMW-SQCQLCHOSA-N", "FORMULA": "C24H40NO7P", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-3920000000-0bc84e4d5cbbf0344f5a"}, "peaks": [[54.02866, 9404.186523], [56.90033, 4497.650391], [57.10479, 4196.352539], [58.318161, 5365.944824], [63.041611, 4644.881348], [67.054893, 13138.595703], [74.569283, 4806.533203], [79.054764, 15435.456055], [79.322281, 5447.437012], [81.070396, 73005.804688], [88.03978, 338005.125], [88.044296, 4933.905273], [91.054573, 21379.830078], [92.547928, 12242.724609], [92.554314, 28499.988281], [93.070236, 35006.265625], [95.086029, 45163.3125], [105.070168, 51549.351562], [107.085823, 54500.480469], [109.101372, 38249.921875], [117.069557, 12570.700195], [119.085609, 53970.132812], [121.10125, 59492.769531], [123.116913, 17615.15625], [129.069534, 13138.774414], [131.085312, 40992.90625], [133.100983, 85205.929688], [135.116852, 36528.789062], [143.085449, 8268.249023], [145.100876, 53313.226562], [147.116486, 92255.367188], [149.13237, 57243.238281], [151.111465, 9997.474609], [157.100983, 14672.439453], [159.11673, 99507.882812], [161.132187, 77036.234375], [163.147827, 33758.09375], [171.116562, 16816.410156], [173.132355, 89059.117188], [175.147385, 34958.503906], [177.163696, 7964.417969], [185.131714, 26689.253906], [186.015869, 396190.1875], [187.148026, 49938.386719], [189.163254, 15913.176758], [199.14772, 28683.972656], [200.155472, 14552.40918], [201.163437, 26642.060547], [203.178909, 16668.873047], [213.163071, 46300.285156], [215.178925, 24090.736328], [227.178406, 45767.285156], [233.166458, 6145.097168], [241.195114, 8058.721191], [255.210876, 7026.456543], [283.209564, 8684.136719], [283.24118, 262018.15625], [301.250305, 12120.660156], [388.284149, 78251.84375], [474.642578, 6485.714355], [486.260284, 138927.96875]], "ms2_explained_intensity": 0.918}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.367000", "EXACTMASS": "488.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H48N2O4/c1-18(32)23-10-11-24-22-9-8-20-17-21(12-14-28(20,3)25(22)13-15-29(23,24)4)30-16-6-5-7-26(27(34)35)31-19(2)33/h20-26,30H,5-17H2,1-4H3,(H,31,33)(H,34,35)/t20?,21?,22-,23+,24-,25-,26-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426674", "EXTRACTSCAN": "1288", "SCANS": "177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "177", "INCHIAUX": "GJBSVINGIKQXGJ-GMDIUKJPSA-N", "FORMULA": "C29H48N2O4", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][P][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0019-6930100000-dcfc6bbf0b9018bdf24b"}, "peaks": [[53.64222, 3497.846436], [55.44323, 4103.466309], [64.995583, 4435.308594], [67.054901, 6308.802734], [71.063507, 4773.898926], [80.867241, 5403.474609], [81.070412, 46987.597656], [84.081017, 14939.757812], [88.039787, 27647.761719], [91.054817, 6298.210449], [92.551903, 24020.580078], [93.069901, 7285.609375], [95.085701, 14530.476562], [99.986816, 6209.760254], [105.069946, 5205.443359], [107.085533, 13003.40625], [108.255432, 5334.866211], [108.521797, 5416.521484], [109.101646, 7145.137695], [109.617996, 5055.821777], [112.983337, 6016.081055], [119.085136, 6405.00293], [121.101311, 13599.043945], [129.102036, 13463.373047], [130.085907, 6295.137695], [133.101257, 11377.71582], [135.115707, 7359.916016], [137.129303, 6249.15332], [145.10083, 7252.492188], [147.116058, 15409.729492], [161.130768, 7835.631348], [173.132309, 6921.052734], [175.147614, 10351.005859], [186.016083, 28213.201172], [189.123032, 64897.011719], [189.162125, 5191.109375], [201.164459, 7193.387695], [222.463516, 5655.257812], [255.054031, 5220.507812], [283.241028, 74924.539062], [286.260437, 9704.271484], [301.251343, 8404.165039], [391.303131, 9646.288086], [489.28244, 12388.121094], [489.369415, 33311.796875]], "ms2_explained_intensity": 0.71}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.368000", "EXACTMASS": "488.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C29H48N2O4/c1-18(32)23-10-11-24-22-9-8-20-17-21(12-14-28(20,3)25(22)13-15-29(23,24)4)30-16-6-5-7-26(27(34)35)31-19(2)33/h20-26,30H,5-17H2,1-4H3,(H,31,33)(H,34,35)/t20?,21?,22-,23+,24-,25-,26-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426675", "EXTRACTSCAN": "1289", "SCANS": "178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "178", "INCHIAUX": "GJBSVINGIKQXGJ-GMDIUKJPSA-N", "FORMULA": "C29H48N2O4", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][P][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0019-3941200000-f532098b9ddca8d885dd"}, "peaks": [[79.054497, 5788.710449], [81.070473, 79103.15625], [84.081169, 19983.828125], [85.48938, 4773.410156], [87.87368, 5883.666992], [88.039749, 72229.046875], [89.043091, 11003.775391], [92.549553, 24492.896484], [93.070129, 13770.455078], [95.085831, 22871.869141], [97.101044, 5726.961426], [105.06987, 10246.981445], [107.086067, 11536.348633], [107.126137, 5135.979492], [109.10141, 17684.429688], [119.08548, 12147.688477], [121.101357, 14793.072266], [123.116226, 6615.817871], [129.102356, 28384.097656], [130.086227, 6239.315918], [131.085052, 6687.567383], [133.100677, 15495.333008], [135.116623, 24613.615234], [136.119858, 6982.119629], [145.100708, 7535.63623], [147.115768, 21301.380859], [149.132141, 20546.404297], [150.135757, 6020.655273], [153.101456, 6022.260254], [159.115891, 14142.942383], [161.131973, 15196.892578], [163.14827, 12359.479492], [169.253906, 5439.189453], [171.114243, 6867.195801], [173.132263, 19401.666016], [175.147903, 20702.976562], [176.151825, 7024.040527], [185.132507, 6630.575684], [186.015854, 80452.414062], [187.018585, 8551.516602], [187.147675, 22254.681641], [189.122925, 160435.09375], [189.163254, 21015.712891], [201.162308, 8604.713867], [203.178757, 10493.024414], [204.182068, 6458.012695], [215.178864, 7530.168945], [217.195221, 6866.205566], [227.178101, 11000.675781], [283.241211, 216756.515625], [286.259369, 25551.310547], [301.251129, 16488.011719], [334.030792, 6782.909668], [391.302551, 71273.726562], [471.35495, 9157.8125], [485.953461, 5448.529297], [489.171906, 7623.974609], [489.278168, 126850.179688], [489.366669, 30151.505859], [638.508179, 5539.90625], [804.921387, 6640.380859], [934.261169, 6894.975098]], "ms2_explained_intensity": 0.7708}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.293000", "EXACTMASS": "501.286", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H44NO7P/c1-14(26-22(23(28)29)15(2)33-34(30,31)32)19-7-8-20-18-6-5-16-13-17(27)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-22,26-27H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t14?,15-,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426676", "EXTRACTSCAN": "1290", "SCANS": "179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "179", "FORMULA": "C25H44NO7P", "INCHIAUX": "WRXPCGQDSFLSET-YGQDOCFASA-N", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udi-1930540000-d53db98b137e5a2c9521"}, "peaks": [[77.791512, 5475.638672], [79.054718, 7820.711914], [81.070572, 42538.453125], [82.011414, 4619.759766], [83.086227, 9988.59082], [84.044952, 6509.471191], [87.387871, 4733.114258], [91.055267, 5467.940918], [92.553612, 22506.167969], [92.738777, 4928.643066], [93.070358, 23600.71875], [95.085953, 70091.320312], [95.091537, 6860.75293], [102.048233, 12897.24707], [102.05526, 438619.78125], [105.033882, 12519.639648], [105.070267, 25541.205078], [107.085533, 39762.363281], [109.101593, 41707.148438], [119.085907, 19977.787109], [120.080841, 110136.640625], [121.084534, 6422.609375], [121.101189, 41120.9375], [123.116852, 32210.601562], [133.101303, 24789.908203], [135.116486, 77207.898438], [137.132538, 13510.59375], [145.133911, 7906.81543], [147.116501, 35748.382812], [149.132324, 83370.695312], [151.148087, 5863.592773], [161.132217, 45245.40625], [163.14769, 58430.199219], [164.421265, 5937.879883], [175.147858, 63926.558594], [177.163483, 19983.203125], [189.163651, 55214.285156], [200.031738, 172140.59375], [201.163666, 10569.020508], [203.178955, 43500.65625], [210.127579, 41990.007812], [211.13031, 37513.449219], [215.180069, 9011.080078], [217.194016, 7944.463867], [224.107956, 11324.952148], [229.194717, 13860.072266], [243.210083, 6109.769043], [259.241394, 11391.227539], [261.159393, 9334.402344], [279.169067, 64020.660156], [285.256927, 95233.914062], [292.202911, 9960.55957], [293.2052, 13562.05957], [303.266846, 6197.033203], [376.180511, 7211.662109], [386.304199, 10897.055664], [404.315002, 784478.625], [481.085632, 6607.05127], [484.283417, 31138.435547], [502.214935, 9679.369141], [502.291077, 619168.1875], [648.50885, 6953.812012], [868.884216, 7869.500977]], "ms2_explained_intensity": 0.7591}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.336000", "EXACTMASS": "520.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O4/c1-18(35)25-7-8-26-23-6-4-20-15-21(10-12-31(20,2)27(23)11-13-32(25,26)3)34-29(30(37)38)14-19-17-33-28-9-5-22(36)16-24(19)28/h5,9,16-17,20-21,23,25-27,29,33-34,36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t20?,21?,23-,25+,26-,27-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426677", "EXTRACTSCAN": "1291", "SCANS": "180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "180", "INCHIAUX": "SLFQDJVGLFHBPL-VQASHMFASA-N", "FORMULA": "C32H44N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-00di-0320090000-67f8fca22328749e8e07"}, "peaks": [[79.054863, 11398.339844], [81.070663, 39946.75], [90.317574, 7426.036133], [91.054749, 83573.203125], [92.05806, 23624.25], [92.549377, 26278.152344], [93.070213, 15497.235352], [95.04982, 9854.400391], [95.085953, 15470.881836], [103.054413, 49620.292969], [104.049728, 35582.453125], [104.05719, 11351.182617], [105.033913, 10464.858398], [105.053223, 15868.304688], [105.069939, 16209.5], [106.06546, 49373.789062], [107.068237, 11801.144531], [107.08596, 18489.460938], [109.101471, 16762.423828], [117.05748, 14423.509766], [118.065269, 53401.472656], [119.068428, 11116.705078], [119.085587, 12665.633789], [120.080917, 21779.355469], [121.065361, 14502.848633], [121.101044, 15314.611328], [130.064972, 22459.302734], [130.31308, 16737.386719], [131.050247, 16991.548828], [131.060226, 332260.78125], [131.085205, 9986.053711], [132.063934, 108680.867188], [132.080307, 10973.558594], [133.075638, 35924.601562], [133.100937, 9743.441406], [134.059952, 21953.177734], [135.116928, 21409.679688], [145.07608, 39713.402344], [145.100479, 16946.871094], [146.0793, 15552.298828], [147.091125, 8565.331055], [147.116837, 26136.148438], [148.075424, 119084.273438], [149.132401, 19792.449219], [156.055603, 29322.195312], [157.07605, 24500.166016], [158.070755, 103935.796875], [158.080978, 10584.514648], [159.076172, 32976.878906], [159.116837, 15942.123047], [160.075592, 28768.214844], [160.086868, 22293.240234], [161.132751, 23611.261719], [162.054596, 119444.617188], [163.148041, 22708.634766], [170.070938, 355750.25], [170.085358, 15698.763672], [171.074783, 148559.125], [172.086502, 66135.640625], [173.094025, 39442.464844], [173.132599, 23878.132812], [174.101059, 16114.244141], [175.086502, 7704.73291], [175.105957, 14136.25], [175.147964, 25904.001953], [184.086304, 44824.398438], [185.090149, 15168.301758], [186.05397, 12059.734375], [186.102631, 36750.339844], [187.106049, 12734.177734], [187.147995, 27223.730469], [189.163818, 11702.154297], [199.148834, 7420.745605], [201.163483, 15236.741211], [204.065063, 332712.65625], [206.096848, 16778.798828], [207.098755, 8029.477539], [208.112579, 8423.97168], [209.115616, 11486.442383], [217.089035, 12689.885742], [218.096466, 15037.105469], [219.100296, 11343.22168], [221.091156, 70970.898438], [227.180511, 13272.919922], [233.107147, 13390.078125], [234.109741, 14108.867188], [235.123825, 16219.983398], [236.125992, 10941.549805], [238.950974, 7541.437012], [241.195297, 9152.979492], [245.106842, 21546.009766], [246.111267, 18114.199219], [257.226166, 8428.783203], [260.118317, 24262.134766], [261.120911, 35014.070312], [262.105255, 15562.996094], [262.133301, 325456.34375], [263.136597, 328551.15625], [272.118164, 22002.023438], [273.121185, 33326.636719], [274.132477, 19567.855469], [275.135834, 15375.875977], [276.149506, 21278.185547], [277.096161, 10020.725586], [277.151703, 18960.367188], [277.332184, 7951.799316], [278.709717, 7297.23877], [279.137756, 8926.564453], [280.143097, 14706.77832], [283.24115, 179351.9375], [290.129578, 13709.814453], [291.13031, 11971.290039], [292.144318, 28256.755859], [293.151123, 32080.582031], [294.158112, 16568.017578], [295.162201, 10039.041992], [301.251495, 30256.972656], [304.333099, 7852.460449], [318.27655, 7864.179199], [364.182007, 12633.983398], [365.185425, 23951.662109], [374.268097, 44244.703125], [381.161835, 8730.935547], [382.190308, 94769.90625], [383.193939, 319675.78125], [396.202698, 9905.904297], [397.209106, 19648.230469], [399.168427, 11017.731445], [400.200989, 76692.5625], [401.204407, 282959.40625], [467.233582, 8317.692383], [503.246185, 48998.128906], [521.099243, 37182.347656], [521.136597, 33038.390625], [521.262024, 5338805.5], [521.334106, 397272.71875], [522.264404, 13455.577148], [910.720215, 8490.556641]], "ms2_explained_intensity": 0.4338}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.337000", "EXACTMASS": "520.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O4/c1-18(35)25-7-8-26-23-6-4-20-15-21(10-12-31(20,2)27(23)11-13-32(25,26)3)34-29(30(37)38)14-19-17-33-28-9-5-22(36)16-24(19)28/h5,9,16-17,20-21,23,25-27,29,33-34,36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t20?,21?,23-,25+,26-,27-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426678", "EXTRACTSCAN": "1292", "SCANS": "181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "181", "INCHIAUX": "SLFQDJVGLFHBPL-VQASHMFASA-N", "FORMULA": "C32H44N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0ul0-1970010000-f0bef301276dd415e507"}, "peaks": [[52.70998, 3838.242188], [57.070782, 9194.416992], [57.925911, 5594.944824], [67.054771, 7796.292969], [79.054642, 5791.773438], [81.070396, 24677.341797], [82.440903, 5442.210938], [91.054863, 11096.28125], [92.552017, 28998.548828], [93.070236, 18215.365234], [95.085739, 20807.955078], [105.07016, 28091.056641], [107.086014, 29718.064453], [109.10128, 19930.664062], [117.06971, 6226.151367], [119.085663, 36264.5625], [121.101509, 27126.041016], [131.085327, 21078.251953], [131.632034, 6235.635254], [132.358948, 6323.859375], [133.101013, 43626.621094], [134.059891, 16352.179688], [135.117081, 10198.517578], [145.100647, 28818.472656], [147.116455, 46598.277344], [148.075333, 30603.443359], [149.132172, 20627.205078], [157.101074, 10661.175781], [159.116226, 44740.140625], [160.075241, 15290.485352], [161.132416, 26994.652344], [162.054535, 71305.773438], [163.1474, 19814.246094], [171.116409, 8098.03125], [173.132111, 39604.128906], [175.147919, 20983.181641], [185.132385, 14968.72168], [186.054443, 10377.866211], [187.147385, 18869.671875], [189.162537, 6146.661621], [199.148102, 12486.624023], [200.155472, 13529.262695], [201.163223, 20024.765625], [203.179733, 11373.118164], [204.065125, 214049.390625], [213.162964, 24994.306641], [215.179565, 14504.152344], [221.091553, 68828.546875], [221.447357, 5235.683105], [227.178604, 27853.925781], [228.991226, 6174.80957], [235.047195, 5335.166992], [258.996857, 5883.940918], [283.241211, 116261.648438], [283.27005, 9914.507812], [374.210693, 6110.171387], [489.530334, 6254.900879], [521.266235, 10122.833008], [521.336853, 104148.0625]], "ms2_explained_intensity": 0.8593}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.261000", "EXACTMASS": "485.254", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H40NO7P/c1-14(26)18-6-7-19-17-5-4-15-12-16(25-21(22(27)28)13-32-33(29,30)31)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t15?,16?,17-,18+,19-,20-,21-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426679", "EXTRACTSCAN": "1293", "SCANS": "182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "182", "INCHIAUX": "FOUMREBSZDXFSN-BMRRLJBASA-N", "FORMULA": "C24H40NO7P", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-000i-3920000000-0489dc98039921ea51c6"}, "peaks": [[51.437099, 4404.143066], [67.054787, 15404.875977], [70.029259, 8107.179688], [79.054649, 13724.418945], [81.070389, 52926.9375], [83.086388, 5523.374023], [88.039719, 303563.59375], [88.045227, 11683.707031], [91.054657, 13796.967773], [92.548538, 21607.255859], [92.555107, 16927.957031], [93.070282, 34368.882812], [95.085823, 35771.628906], [97.101784, 6870.295898], [105.069878, 50648.347656], [106.186111, 5024.471191], [107.085533, 49226.429688], [109.101357, 31133.919922], [117.070221, 10576.798828], [119.085648, 52191.609375], [120.36499, 5103.407715], [121.101173, 58698.066406], [123.116371, 12819.558594], [129.070389, 6572.961426], [131.085342, 36986.269531], [133.100754, 67833.125], [135.11647, 24715.935547], [137.132355, 6493.196777], [143.084671, 7604.075195], [145.101196, 47083.375], [147.116364, 71925.789062], [149.132217, 50382.816406], [151.111237, 16486.03125], [152.110855, 5182.092773], [157.100952, 20005.740234], [159.116714, 90345.84375], [161.132217, 60967.085938], [163.147476, 29184.351562], [171.116165, 16426.169922], [173.132172, 85279.96875], [175.147522, 37736.574219], [177.16333, 8319.179688], [185.131851, 27530.238281], [186.015854, 305513.0], [186.032837, 12802.075195], [187.147659, 47342.261719], [189.162888, 14877.383789], [199.147568, 23149.681641], [200.156158, 8433.796875], [201.162964, 26387.982422], [203.179169, 13960.448242], [213.163635, 44647.917969], [215.179581, 10183.553711], [217.194412, 7362.013184], [227.178604, 26718.201172], [255.209473, 6792.88623], [283.241364, 229254.03125], [301.253357, 9565.693359], [345.510101, 6773.588867], [388.282898, 75551.429688], [426.738007, 7348.436523], [431.671143, 5460.32666], [474.556671, 5941.152344], [486.192841, 8650.328125], [486.260284, 111958.421875]], "ms2_explained_intensity": 0.913}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.261000", "EXACTMASS": "485.254", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H40NO7P/c1-14(26)18-6-7-19-17-5-4-15-12-16(25-21(22(27)28)13-32-33(29,30)31)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t15?,16?,17-,18+,19-,20-,21-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426680", "EXTRACTSCAN": "1294", "SCANS": "183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "183", "INCHIAUX": "FOUMREBSZDXFSN-BMRRLJBASA-N", "FORMULA": "C24H40NO7P", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-000i-3920000000-0bc84e4d5cbbf0344f5a"}, "peaks": [[54.02866, 9404.186523], [56.90033, 4497.650391], [57.10479, 4196.352539], [58.318161, 5365.944824], [63.041611, 4644.881348], [67.054893, 13138.595703], [74.569283, 4806.533203], [79.054764, 15435.456055], [79.322281, 5447.437012], [81.070396, 73005.804688], [88.03978, 338005.125], [88.044296, 4933.905273], [91.054573, 21379.830078], [92.547928, 12242.724609], [92.554314, 28499.988281], [93.070236, 35006.265625], [95.086029, 45163.3125], [105.070168, 51549.351562], [107.085823, 54500.480469], [109.101372, 38249.921875], [117.069557, 12570.700195], [119.085609, 53970.132812], [121.10125, 59492.769531], [123.116913, 17615.15625], [129.069534, 13138.774414], [131.085312, 40992.90625], [133.100983, 85205.929688], [135.116852, 36528.789062], [143.085449, 8268.249023], [145.100876, 53313.226562], [147.116486, 92255.367188], [149.13237, 57243.238281], [151.111465, 9997.474609], [157.100983, 14672.439453], [159.11673, 99507.882812], [161.132187, 77036.234375], [163.147827, 33758.09375], [171.116562, 16816.410156], [173.132355, 89059.117188], [175.147385, 34958.503906], [177.163696, 7964.417969], [185.131714, 26689.253906], [186.015869, 396190.1875], [187.148026, 49938.386719], [189.163254, 15913.176758], [199.14772, 28683.972656], [200.155472, 14552.40918], [201.163437, 26642.060547], [203.178909, 16668.873047], [213.163071, 46300.285156], [215.178925, 24090.736328], [227.178406, 45767.285156], [233.166458, 6145.097168], [241.195114, 8058.721191], [255.210876, 7026.456543], [283.209564, 8684.136719], [283.24118, 262018.15625], [301.250305, 12120.660156], [388.284149, 78251.84375], [474.642578, 6485.714355], [486.260284, 138927.96875]], "ms2_explained_intensity": 0.918}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "434.362000", "EXACTMASS": "433.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO3/c1-18(28-16-6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-17-20(29)12-14-26(19,2)24(21)13-15-27(22,23)3/h18-24,28-29H,4-17H2,1-3H3,(H,30,31)/t18?,19?,20-,21+,22-,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426681", "EXTRACTSCAN": "1295", "SCANS": "184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "184", "FORMULA": "C27H47NO3", "INCHIAUX": "ZIGDYHKZBWSCQD-CDLPMESFSA-N", "SELFIES": "[C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-2700900000-45d839d0642d4eba7bb7"}, "peaks": [[51.922749, 4184.459473], [55.055069, 7767.696289], [60.943161, 4540.352539], [62.268829, 4600.797363], [64.968262, 4423.061523], [66.52449, 4743.949219], [67.051804, 4200.088379], [67.054817, 30380.615234], [69.070457, 21674.472656], [69.629784, 5144.318848], [79.05471, 28556.150391], [81.070419, 118258.125], [83.085968, 33582.199219], [91.054649, 13574.033203], [92.54863, 12244.338867], [92.554947, 13484.59375], [93.070259, 73252.59375], [94.929207, 5236.59082], [95.085938, 154489.8125], [96.080917, 12355.341797], [97.064682, 4928.171875], [97.101463, 11184.927734], [105.070084, 34401.476562], [107.085747, 96173.054688], [108.58876, 6657.893555], [109.10141, 91435.304688], [114.091423, 143619.234375], [115.075371, 14392.066406], [119.085663, 49123.84375], [121.101067, 104132.039062], [123.116737, 57554.234375], [132.101746, 245903.453125], [133.100891, 62362.640625], [135.116653, 114609.273438], [137.132233, 21311.605469], [145.101135, 9416.946289], [147.116638, 62632.269531], [149.13237, 145934.828125], [159.117035, 11975.313477], [161.132111, 80277.21875], [163.147736, 83581.742188], [173.131668, 11332.149414], [175.147964, 118620.617188], [177.164017, 40523.296875], [187.147003, 8019.621094], [189.163467, 82408.726562], [201.163696, 15039.773438], [202.029373, 5276.463867], [203.179016, 52299.867188], [215.179153, 17528.878906], [217.194183, 13370.979492], [229.19455, 15816.868164], [243.210281, 12242.706055], [259.242249, 5870.314453], [279.359619, 6087.499512], [285.257294, 72836.164062], [370.987701, 7756.796387], [428.950714, 6171.025879], [434.362061, 1985739.75]], "ms2_explained_intensity": 0.5356}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "434.362000", "EXACTMASS": "433.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO3/c1-18(28-16-6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-17-20(29)12-14-26(19,2)24(21)13-15-27(22,23)3/h18-24,28-29H,4-17H2,1-3H3,(H,30,31)/t18?,19?,20-,21+,22-,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426682", "EXTRACTSCAN": "1296", "SCANS": "185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "185", "FORMULA": "C27H47NO3", "INCHIAUX": "ZIGDYHKZBWSCQD-CDLPMESFSA-N", "SELFIES": "[C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-2700900000-3d7209f046ca8a6b954f"}, "peaks": [[58.48634, 4240.914062], [63.04509, 4475.726074], [66.322456, 5565.92041], [67.054703, 15728.975586], [69.070389, 14546.375], [79.054764, 22416.611328], [81.070396, 68550.96875], [83.085854, 22723.761719], [83.376129, 5520.696289], [87.572403, 5225.651367], [92.551407, 38057.289062], [93.070221, 38135.363281], [95.085854, 87070.101562], [96.080681, 7267.54834], [97.064903, 7152.561523], [97.101402, 12603.040039], [103.071404, 4768.783691], [105.070091, 21432.572266], [107.085617, 47421.402344], [108.587837, 4761.71875], [109.101334, 53249.402344], [114.091362, 85883.054688], [115.075317, 7617.686035], [119.085571, 22184.154297], [120.080872, 6377.414551], [121.101097, 54375.753906], [123.116867, 29255.804688], [132.1017, 178256.953125], [133.101074, 39816.207031], [134.096481, 10308.546875], [135.116852, 61498.964844], [137.132263, 8709.553711], [147.116501, 34903.675781], [149.132248, 95053.296875], [161.13208, 44310.222656], [163.14769, 54363.84375], [175.147873, 70892.65625], [177.16333, 14294.466797], [189.163589, 49811.121094], [191.177948, 6857.028809], [203.178894, 31056.351562], [215.178955, 9840.71582], [217.194199, 6116.621582], [229.194382, 13008.499023], [254.106415, 5857.277344], [259.240356, 6397.963379], [285.257294, 38491.339844], [306.26239, 5325.462891], [416.351257, 7778.260742], [434.239075, 8573.082031], [434.362061, 1246362.0]], "ms2_explained_intensity": 0.5122}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.339000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(32)23-8-9-24-22-7-6-20-16-21(11-13-29(20,2)25(22)12-14-30(23,24)3)31(4)17-28(35)19-5-10-26(33)27(34)15-19/h5,10,15,20-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t20?,21?,22-,23+,24-,25-,28?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426683", "EXTRACTSCAN": "1297", "SCANS": "186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "186", "INCHIAUX": "LISPLYODXHOWFI-PJDLQPJVSA-N", "FORMULA": "C30H45NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-001r-1910300000-e3ab9585c90a95e1d664"}, "peaks": [[79.054749, 8064.602539], [81.07045, 25684.443359], [89.868874, 5301.316406], [91.054604, 9816.230469], [92.553963, 17842.882812], [93.070358, 11560.832031], [95.085838, 27502.957031], [97.1017, 4571.686523], [102.055138, 9370.317383], [104.115669, 5044.495605], [105.069847, 16636.060547], [106.607529, 4967.846191], [107.085533, 18624.460938], [109.101517, 31034.855469], [119.049309, 6548.591797], [119.085281, 14897.769531], [120.080399, 7071.580078], [121.039627, 18167.361328], [121.101379, 28299.085938], [123.043892, 8099.362305], [123.116882, 11232.802734], [133.100662, 17324.642578], [135.116821, 42170.164062], [136.075409, 23259.363281], [138.065994, 39228.8125], [147.116455, 23994.566406], [149.132248, 24518.271484], [152.215988, 5214.393555], [159.116455, 6178.283203], [161.131714, 33418.113281], [163.147964, 22119.539062], [164.06218, 43270.90625], [165.053925, 34682.570312], [165.162964, 6552.614746], [175.147568, 20465.070312], [177.163254, 24315.613281], [182.080887, 86061.804688], [189.163651, 30061.449219], [191.178482, 9822.50293], [200.031601, 5568.019043], [201.16394, 5722.141602], [203.178955, 21568.748047], [215.178528, 9493.338867], [269.376556, 5280.282715], [285.256866, 60909.589844], [305.434662, 7187.370117], [312.788116, 6359.435059], [329.261017, 6660.474121], [386.30365, 7694.415527], [466.321655, 29918.697266], [484.337738, 256706.203125], [486.53717, 7225.69043], [511.464478, 6342.076172], [814.513794, 6066.307617]], "ms2_explained_intensity": 0.6467}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.341000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(32)23-8-9-24-22-7-6-20-16-21(11-13-29(20,2)25(22)12-14-30(23,24)3)31(4)17-28(35)19-5-10-26(33)27(34)15-19/h5,10,15,20-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t20?,21?,22-,23+,24-,25-,28?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426684", "EXTRACTSCAN": "1298", "SCANS": "187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "187", "INCHIAUX": "LISPLYODXHOWFI-PJDLQPJVSA-N", "FORMULA": "C30H45NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-001i-2910200000-1e547ceaac98c31d64cb"}, "peaks": [[52.522861, 4075.526611], [53.81559, 27396.482422], [55.055099, 7015.225098], [61.789131, 4982.432129], [67.05481, 20485.183594], [69.070641, 7652.075195], [69.760857, 4939.05957], [75.702507, 5349.845703], [77.296989, 5751.458008], [79.054657, 13797.760742], [81.070442, 76060.046875], [81.895241, 5323.455566], [83.085922, 25593.021484], [91.054657, 17264.396484], [92.55162, 40155.203125], [93.07032, 55594.035156], [95.085838, 99708.554688], [97.101334, 10268.607422], [105.070053, 30254.507812], [107.085716, 62592.28125], [109.101357, 73113.765625], [112.494781, 5216.000488], [119.049316, 35073.855469], [119.085533, 28168.015625], [120.080437, 7156.641113], [121.101196, 67620.835938], [123.043907, 58907.84375], [123.116699, 40558.554688], [131.084747, 6166.236816], [133.100952, 45969.386719], [135.107208, 9655.232422], [135.116653, 94838.0625], [136.075485, 142209.140625], [137.13237, 11634.650391], [138.066086, 7360.837402], [147.043121, 25918.265625], [147.116577, 44076.441406], [149.132172, 112931.6875], [149.143021, 10558.707031], [159.116867, 7534.489258], [161.131851, 52962.804688], [163.147964, 67088.640625], [164.080887, 7853.259766], [165.054352, 173969.15625], [173.132034, 6357.743164], [175.147934, 119448.695312], [177.163132, 26932.951172], [182.080841, 235090.9375], [189.163467, 65961.304688], [203.17923, 51721.390625], [215.178879, 14707.951172], [217.195435, 8380.616211], [229.195663, 13587.102539], [235.122635, 5476.71582], [259.107727, 5355.821777], [259.241974, 16366.073242], [265.417755, 6594.117676], [285.256714, 105557.953125], [330.269165, 5882.870605], [344.694611, 6318.394531], [386.306122, 10742.807617], [438.335022, 7602.884766], [484.340942, 547274.6875]], "ms2_explained_intensity": 0.7518}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.341000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(32)23-8-9-24-22-7-6-20-16-21(11-13-29(20,2)25(22)12-14-30(23,24)3)31(4)17-28(35)19-5-10-26(33)27(34)15-19/h5,10,15,20-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t20?,21?,22-,23+,24-,25-,28?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426685", "EXTRACTSCAN": "1299", "SCANS": "188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "188", "INCHIAUX": "LISPLYODXHOWFI-PJDLQPJVSA-N", "FORMULA": "C30H45NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-001i-1900200000-534cd8b4c04104e8f9ea"}, "peaks": [[53.815521, 105331.632812], [55.054661, 16443.179688], [64.817467, 11837.219727], [67.054878, 82591.21875], [69.070572, 15316.982422], [75.004387, 13806.614258], [79.05452, 43329.988281], [81.06617, 18769.253906], [81.070419, 242458.46875], [82.256104, 14679.041992], [83.085907, 64420.125], [83.961288, 13310.639648], [91.054642, 102264.8125], [92.008148, 14803.272461], [92.548714, 30744.28125], [92.554703, 27583.419922], [93.070374, 151593.0625], [95.049133, 42095.445312], [95.080406, 24363.492188], [95.085968, 308793.96875], [97.101334, 39591.949219], [105.069992, 99929.789062], [107.085716, 196835.578125], [107.115517, 14305.949219], [109.101357, 183482.265625], [115.675842, 13455.508789], [119.049232, 174903.375], [119.08577, 104176.148438], [121.065399, 21008.464844], [121.101112, 231973.515625], [123.043991, 318315.0], [123.116676, 101920.859375], [128.251465, 14319.420898], [130.69603, 15970.439453], [131.085373, 15651.464844], [133.100906, 109073.8125], [135.116516, 267149.84375], [136.075455, 827133.875], [136.084732, 16383.544922], [137.131943, 35588.289062], [147.043793, 202787.1875], [147.116348, 152369.75], [149.132263, 376505.9375], [151.074722, 36193.804688], [151.147736, 20588.113281], [152.078537, 17560.867188], [159.116714, 16944.650391], [161.13237, 173689.59375], [163.147583, 170842.578125], [165.054276, 964676.4375], [169.518814, 13466.149414], [173.132233, 21086.830078], [175.147736, 258229.109375], [177.163177, 82961.0625], [182.080811, 1155807.375], [182.104385, 20100.677734], [187.147324, 21129.910156], [189.163406, 208987.203125], [201.162964, 20888.677734], [203.179123, 166684.5], [215.17952, 35782.324219], [217.194748, 19469.373047], [221.025406, 12870.333008], [229.194565, 47388.714844], [243.210297, 17524.314453], [259.241425, 25804.408203], [285.256897, 306656.96875], [376.00589, 14975.037109], [438.33783, 18329.185547], [484.340454, 2061101.0]], "ms2_explained_intensity": 0.7708}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.341000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(32)23-8-9-24-22-7-6-20-16-21(11-13-29(20,2)25(22)12-14-30(23,24)3)31(4)17-28(35)19-5-10-26(33)27(34)15-19/h5,10,15,20-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t20?,21?,22-,23+,24-,25-,28?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426686", "EXTRACTSCAN": "1300", "SCANS": "189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "189", "INCHIAUX": "LISPLYODXHOWFI-PJDLQPJVSA-N", "FORMULA": "C30H45NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-001i-1900700000-1889efec5641ffe20848"}, "peaks": [[69.651192, 5336.375], [70.530472, 4675.946777], [72.768501, 4544.849121], [73.818283, 5492.457031], [79.224823, 4526.311035], [81.070503, 31472.960938], [83.08622, 5827.897461], [89.228394, 5047.694824], [91.054657, 37775.117188], [92.550941, 28530.914062], [93.069962, 8636.72168], [95.049393, 13033.571289], [95.086128, 30330.933594], [97.101196, 6627.305176], [99.96563, 5845.833008], [100.074806, 5127.004395], [105.069939, 13417.258789], [107.085609, 28675.78125], [109.101646, 26605.423828], [115.646446, 5263.37207], [119.049217, 56132.699219], [119.085518, 13363.329102], [120.080856, 7442.847168], [121.101013, 35366.871094], [123.044052, 10242.69043], [123.116798, 16232.541992], [133.100861, 21129.785156], [134.717819, 5255.310547], [135.116776, 34746.300781], [136.052246, 6434.734375], [136.075531, 36483.132812], [136.610214, 5295.816406], [137.05954, 7869.929688], [145.100174, 6914.569336], [147.043015, 8666.439453], [147.116577, 22271.792969], [149.132324, 41363.421875], [151.075073, 400141.375], [151.08757, 12481.274414], [159.116394, 8725.40332], [161.132065, 33267.785156], [163.147827, 26783.935547], [165.054398, 49208.734375], [173.133026, 7084.765137], [174.065811, 5676.964355], [175.147415, 32861.597656], [177.162872, 12985.469727], [182.080688, 60119.433594], [189.163544, 28040.851562], [201.164078, 10500.133789], [203.179611, 18440.816406], [215.178833, 6860.719727], [217.194153, 9380.602539], [220.80217, 5869.42334], [229.194931, 10792.055664], [283.242126, 27028.074219], [285.25592, 29018.175781], [334.309662, 11841.210938], [484.383453, 881288.125], [547.071167, 6153.040527]], "ms2_explained_intensity": 0.5727}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.383000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C29H50N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20-26,30,33H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426687", "EXTRACTSCAN": "1301", "SCANS": "190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "190", "FORMULA": "C29H50N2O4", "INCHIAUX": "DKXHKRJXRRVKEN-BTMFUWHOSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][O][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-4900800000-270ee5bc08bedbe03141"}, "peaks": [[54.598091, 14491.115234], [57.55304, 4684.57959], [59.000629, 4277.690918], [67.054947, 4601.744141], [76.544724, 4707.25], [81.070297, 14942.230469], [84.08123, 34485.40625], [89.906151, 5485.099609], [92.548767, 12014.678711], [92.554764, 9996.084961], [93.070747, 5744.763184], [95.085907, 21245.875], [103.887123, 5639.376953], [107.085854, 9880.204102], [109.101173, 10798.87207], [115.62133, 5154.530762], [119.085403, 7863.349609], [121.101151, 12619.100586], [126.091393, 6992.250977], [129.102051, 49855.117188], [130.085663, 15329.353516], [135.116364, 18779.330078], [147.115829, 8249.37793], [149.132584, 17760.820312], [153.102371, 6384.115234], [161.132385, 10695.892578], [163.147858, 8487.447266], [171.113312, 9834.889648], [175.147812, 10828.595703], [177.164764, 7255.591309], [189.122925, 72435.507812], [189.163391, 11672.601562], [331.708191, 5215.222656], [422.1409, 6503.569336], [491.383423, 267380.96875]], "ms2_explained_intensity": 0.5301}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.384000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C29H50N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20-26,30,33H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426688", "EXTRACTSCAN": "1302", "SCANS": "191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "191", "FORMULA": "C29H50N2O4", "INCHIAUX": "DKXHKRJXRRVKEN-BTMFUWHOSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][O][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-3912800000-ff529d12894967569674"}, "peaks": [[54.597919, 10484.494141], [81.070297, 6448.514648], [84.08123, 24293.509766], [92.548599, 14131.480469], [92.554771, 17888.322266], [95.085709, 7117.062988], [109.101387, 8077.001953], [121.101151, 8077.521484], [123.116364, 5802.518555], [125.478104, 5839.391113], [126.091553, 8055.235352], [129.10199, 47328.398438], [130.065247, 7909.11084], [130.085953, 10141.817383], [131.068863, 5515.838867], [149.132584, 10445.126953], [151.074692, 6951.473145], [157.961609, 5037.994629], [163.148773, 6850.02002], [175.147476, 11621.634766], [189.123154, 41215.648438], [189.163361, 7050.323242], [191.085144, 6755.320801], [215.17865, 5921.756836], [219.722626, 4798.596191], [233.107819, 6856.78125], [242.456207, 5504.509766], [335.154358, 10415.942383], [336.157227, 26906.085938], [354.168152, 20984.132812], [491.383057, 178860.265625], [498.345276, 5877.17627], [509.808838, 5257.787598]], "ms2_explained_intensity": 0.5325}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "491.384000", "EXACTMASS": "490.377", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C29H50N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20-26,30,33H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426689", "EXTRACTSCAN": "1303", "SCANS": "192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "192", "FORMULA": "C29H50N2O4", "INCHIAUX": "DKXHKRJXRRVKEN-BTMFUWHOSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][O][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-4900800000-d59c972d6562a20bdc4f"}, "peaks": [[54.59774, 9281.884766], [57.290131, 4476.621582], [58.13055, 4580.678711], [67.055031, 4931.906738], [73.342583, 5385.457031], [81.070297, 18797.0625], [84.081261, 28028.330078], [92.552399, 22633.283203], [93.070122, 9598.365234], [95.085876, 17934.880859], [107.086212, 6795.699707], [109.10173, 14997.22168], [121.101067, 10171.043945], [123.116661, 6280.597168], [129.101944, 40980.496094], [130.0858, 10215.902344], [133.101639, 6958.14209], [135.116486, 15420.145508], [136.441406, 5095.783691], [147.11615, 6820.397949], [149.132324, 9972.373047], [161.132324, 15264.168945], [163.147369, 12172.610352], [171.112335, 7403.623535], [174.324707, 5642.07959], [175.148315, 10737.632812], [177.163559, 5484.496582], [189.123032, 62280.597656], [189.16304, 6686.799316], [215.180618, 6043.965332], [285.258179, 7754.42041], [491.383118, 238133.453125]], "ms2_explained_intensity": 0.5288}, {"metadata": {"COMPOUND_NAME": "phentermine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.372000", "EXACTMASS": "449.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H47NO/c1-21(33)26-13-14-27-25-12-11-23-19-24(32-29(2,3)20-22-9-7-6-8-10-22)15-17-30(23,4)28(25)16-18-31(26,27)5/h6-10,23-28,32H,11-20H2,1-5H3/t23?,24?,25-,26+,27-,28-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426690", "EXTRACTSCAN": "1304", "SCANS": "193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "193", "INCHIAUX": "MWOOGAPJWVDVTE-UDEKTWSUSA-N", "FORMULA": "C31H47NO", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0udi-2710900000-0035d0d2ebc5665bc088"}, "peaks": [[50.041229, 31159.783203], [55.05489, 3921.644531], [63.694641, 4049.866943], [67.054497, 4348.928711], [68.340073, 5481.729004], [70.989288, 3883.823242], [79.054703, 5952.525879], [80.562309, 4940.645996], [81.070267, 18563.705078], [91.054489, 12583.463867], [92.551407, 21128.085938], [93.070229, 17405.671875], [95.085693, 21064.951172], [105.070061, 131302.171875], [106.816917, 5410.90918], [107.085716, 27753.585938], [109.101219, 12652.224609], [117.069794, 16033.386719], [117.505913, 4407.545898], [119.085289, 17368.988281], [121.10096, 17101.859375], [122.096474, 17992.808594], [123.11689, 16716.449219], [131.085358, 26617.628906], [133.101044, 37930.066406], [135.11673, 13031.754883], [137.095444, 10504.832031], [137.454803, 4849.276367], [143.085037, 11658.385742], [145.100632, 28054.714844], [147.116486, 33373.558594], [149.131851, 8374.898438], [157.100861, 6769.655273], [159.116608, 26787.876953], [161.132202, 16717.625], [163.146774, 6928.979492], [173.132431, 13097.270508], [175.147415, 9381.533203], [185.132141, 13375.825195], [187.147873, 24602.962891], [198.222183, 5270.737793], [199.148544, 10440.413086], [201.162292, 11280.802734], [213.163742, 21341.236328], [214.665939, 4907.479492], [215.178909, 12165.637695], [219.410751, 5150.055664], [227.179367, 11339.354492], [240.298218, 4949.595703], [297.256165, 19866.019531], [450.323273, 15893.249023], [450.371826, 641705.75]], "ms2_explained_intensity": 0.4844}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O", "INCHI": "InChI=1S/C30H45NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21,23-26,31,33H,6-9,11-16,18H2,1-4H3/t19?,21?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426691", "EXTRACTSCAN": "1305", "SCANS": "194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "194", "INCHIAUX": "RRLKIBPOTPWRMT-GRBKTBJWSA-N", "FORMULA": "C30H45NO3", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-0gb9-1910300000-1fba224cf13d20db9d41"}, "peaks": [[52.038349, 27809.146484], [55.055, 5455.709473], [56.8731, 4668.107422], [63.842621, 5469.869141], [67.054909, 11400.845703], [69.070442, 7466.340332], [69.622307, 4206.772461], [79.054893, 9883.579102], [80.405037, 5660.114258], [81.070488, 32247.109375], [91.054619, 31309.007812], [92.548973, 21057.5625], [92.555367, 11375.130859], [93.070259, 43996.152344], [95.049271, 9145.360352], [95.085922, 43213.152344], [105.069946, 50727.722656], [107.085747, 41567.097656], [109.101311, 34609.925781], [117.070061, 13999.741211], [119.049217, 23104.949219], [119.085632, 41604.996094], [121.101257, 43860.125], [123.080856, 5595.712891], [123.116623, 15302.775391], [131.08551, 34791.332031], [133.101089, 65311.949219], [135.116409, 28063.167969], [136.0522, 6388.743652], [137.095261, 6113.447266], [143.085236, 11560.982422], [145.100861, 35470.492188], [147.116653, 74376.3125], [149.096161, 5495.383301], [149.13205, 32043.025391], [151.075073, 332979.03125], [151.087479, 10784.923828], [152.337311, 5442.132812], [157.100998, 21914.042969], [159.116638, 84880.109375], [161.132339, 59911.859375], [163.148071, 33523.328125], [168.10141, 75111.65625], [171.115875, 8648.28125], [173.132095, 78576.75], [175.147507, 25803.123047], [177.163605, 6544.490723], [185.132507, 24345.849609], [187.147583, 58294.890625], [189.163345, 7281.048828], [199.147522, 25325.498047], [200.155289, 13411.123047], [201.163208, 19744.185547], [203.179062, 14256.769531], [213.163651, 39180.71875], [215.178665, 10957.120117], [227.178268, 34777.238281], [257.842743, 6495.179688], [283.24173, 114761.203125], [352.591919, 6261.312012], [407.694855, 6669.666016], [441.6651, 6471.149414], [468.34613, 556504.4375], [468.416199, 6490.09375]], "ms2_explained_intensity": 0.7235}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O", "INCHI": "InChI=1S/C30H45NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21,23-26,31,33H,6-9,11-16,18H2,1-4H3/t19?,21?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426692", "EXTRACTSCAN": "1306", "SCANS": "195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "195", "INCHIAUX": "RRLKIBPOTPWRMT-GRBKTBJWSA-N", "FORMULA": "C30H45NO3", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-001i-4950000000-8bd2b943c4461c02fe45"}, "peaks": [[55.05497, 4928.68457], [56.36599, 4732.796387], [61.809479, 4639.631348], [67.054871, 16417.578125], [75.064491, 4296.67627], [79.054619, 17080.117188], [80.300919, 5035.068848], [81.065536, 12472.063477], [81.070457, 392886.53125], [81.074593, 5442.640625], [81.075493, 9940.386719], [91.054428, 25876.507812], [92.548119, 17413.388672], [92.554482, 15739.299805], [93.070297, 52576.074219], [95.049637, 7216.993652], [95.085922, 63563.515625], [97.101639, 10172.862305], [105.070183, 55337.152344], [107.085808, 54682.667969], [109.101379, 44608.820312], [117.069977, 11790.845703], [119.049118, 22179.861328], [119.08551, 45386.109375], [120.080833, 17491.068359], [121.10141, 53979.925781], [123.11689, 20461.789062], [131.085449, 21777.128906], [133.100952, 51248.664062], [135.116745, 49392.304688], [141.46991, 4967.949219], [143.08548, 6838.952637], [145.101135, 43819.53125], [147.116531, 65445.660156], [149.132568, 53404.402344], [151.075165, 294002.28125], [151.087708, 9151.763672], [159.116608, 50755.6875], [161.132065, 63407.605469], [163.14772, 14692.929688], [168.101654, 82919.773438], [169.118759, 6199.634277], [173.131912, 48526.804688], [175.147751, 50521.769531], [185.131729, 7793.22168], [187.147919, 98387.203125], [189.163834, 46819.542969], [199.148071, 17359.556641], [201.163651, 42416.003906], [203.179108, 15827.176758], [213.163376, 20912.728516], [215.179138, 32568.703125], [217.194901, 19285.341797], [227.179001, 37928.640625], [241.19429, 13950.334961], [255.208481, 7067.04248], [257.225403, 17400.154297], [283.241455, 612337.8125], [301.251526, 38160.40625], [450.334564, 9178.800781], [468.345215, 69319.429688]], "ms2_explained_intensity": 0.9423}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O", "INCHI": "InChI=1S/C30H45NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21,23-26,31,33H,6-9,11-16,18H2,1-4H3/t19?,21?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426693", "EXTRACTSCAN": "1307", "SCANS": "196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "196", "INCHIAUX": "RRLKIBPOTPWRMT-GRBKTBJWSA-N", "FORMULA": "C30H45NO3", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-014i-1810900000-20573da97c6c0933131e"}, "peaks": [[75.751534, 4974.519531], [76.498627, 6669.049805], [79.054871, 9786.473633], [81.070427, 31844.191406], [91.055153, 7961.081543], [92.549347, 23202.685547], [93.070297, 15586.771484], [95.085983, 13679.095703], [95.206886, 4958.655273], [95.815018, 4785.833984], [100.735077, 5419.570801], [105.070213, 54927.148438], [107.085968, 27293.523438], [109.101158, 12140.479492], [111.117912, 4655.912109], [117.070229, 6673.363281], [119.08532, 15460.591797], [120.081039, 36890.605469], [121.101357, 20133.175781], [123.116447, 8056.291504], [131.085327, 18493.316406], [132.080688, 53322.96875], [133.101166, 28893.310547], [134.096207, 35194.347656], [135.116638, 27178.802734], [138.090851, 5673.225586], [145.100906, 18994.875], [147.116302, 31679.398438], [148.624298, 5722.814941], [149.131668, 24599.183594], [150.091965, 6429.271484], [151.075394, 56190.332031], [154.765015, 6128.745605], [157.100861, 9799.170898], [159.116562, 29820.46875], [161.132263, 26882.546875], [163.148071, 11013.114258], [168.101685, 11218.114258], [171.116608, 6821.334473], [173.132278, 20774.708984], [175.149033, 9955.836914], [185.132828, 8982.101562], [187.147995, 26996.181641], [189.164062, 8917.708008], [199.14827, 12823.583984], [201.163773, 13604.576172], [213.163498, 13940.056641], [215.178894, 8610.198242], [227.179626, 14005.387695], [255.209793, 8501.104492], [283.241272, 62233.640625], [295.242432, 15033.676758], [296.324005, 5590.737793], [313.252686, 22449.662109], [420.32486, 6783.491211], [432.325958, 20247.650391], [450.335358, 164732.265625], [454.325531, 6051.790527], [468.346649, 522652.03125], [514.9328, 6315.618652], [677.344971, 6555.111328], [719.19165, 7511.908203], [845.062439, 6232.32959]], "ms2_explained_intensity": 0.6351}, {"metadata": {"COMPOUND_NAME": "Amphetamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.372000", "EXACTMASS": "437.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H47NO/c1-20(18-22-8-6-5-7-9-22)31-21(2)26-12-13-27-25-11-10-23-19-24(32)14-16-29(23,3)28(25)15-17-30(26,27)4/h5-9,20-21,23-28,31-32H,10-19H2,1-4H3/t20?,21?,23?,24-,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426694", "EXTRACTSCAN": "1308", "SCANS": "197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "197", "FORMULA": "C30H47NO", "INCHIAUX": "KUHGLMFQCMRHPQ-LTNWHTCASA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-1400900000-3dca56f2f9b187732365"}, "peaks": [[64.898323, 4394.956055], [67.054787, 23133.207031], [69.070351, 17347.199219], [71.54911, 4683.750977], [79.05468, 26212.177734], [81.07045, 91171.296875], [81.841873, 5306.588379], [83.085999, 18652.607422], [85.002113, 5222.906738], [91.054558, 13907.246094], [92.553009, 28219.212891], [93.07029, 42653.21875], [95.049492, 6334.73877], [95.086014, 101286.554688], [95.095039, 6006.413086], [96.172493, 6191.398438], [97.101547, 11055.484375], [105.044968, 5956.335938], [105.070122, 351250.03125], [105.075729, 3649.402344], [107.08577, 82372.773438], [109.101318, 85188.257812], [109.591873, 14236.925781], [111.117287, 10456.155273], [112.459167, 6004.284668], [119.085663, 53707.238281], [120.081001, 35979.671875], [121.039703, 26017.390625], [121.101158, 95778.851562], [122.096458, 83965.164062], [123.116608, 46045.691406], [131.085571, 18116.851562], [133.101044, 69360.0625], [135.116699, 106253.992188], [137.132401, 19046.416016], [138.065979, 52940.136719], [145.101044, 31346.332031], [147.116623, 75420.789062], [149.132217, 66290.585938], [159.116119, 46484.394531], [161.132324, 79007.546875], [163.148071, 26768.121094], [173.131866, 34202.820312], [175.14827, 34312.152344], [177.163605, 13041.157227], [187.147903, 28698.878906], [189.162689, 28670.841797], [191.179916, 11920.296875], [201.163467, 31624.189453], [202.087082, 5691.87207], [203.179565, 23462.669922], [215.179703, 36451.691406], [217.194443, 33103.320312], [229.194916, 18045.0625], [243.210632, 18393.470703], [283.241547, 45048.726562], [299.272095, 29322.285156], [308.711151, 6285.937988], [342.651276, 5363.897949], [358.334381, 5527.25293], [420.325439, 10572.131836], [438.210815, 9058.922852], [438.322998, 94687.75], [438.371948, 3502840.75], [438.498016, 20859.089844], [438.990509, 6720.25], [529.967041, 7548.412109]], "ms2_explained_intensity": 0.3573}, {"metadata": {"COMPOUND_NAME": "Amphetamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.372000", "EXACTMASS": "437.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H47NO/c1-20(18-22-8-6-5-7-9-22)31-21(2)26-12-13-27-25-11-10-23-19-24(32)14-16-29(23,3)28(25)15-17-30(26,27)4/h5-9,20-21,23-28,31-32H,10-19H2,1-4H3/t20?,21?,23?,24-,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426695", "EXTRACTSCAN": "1309", "SCANS": "198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "198", "FORMULA": "C30H47NO", "INCHIAUX": "KUHGLMFQCMRHPQ-LTNWHTCASA-N", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-052r-1700900000-c3677f586354d6ad3b5b"}, "peaks": [[59.04998, 111074.296875], [67.433533, 4803.853027], [68.265358, 4957.873047], [80.04998, 6209.686523], [81.070343, 18029.019531], [92.552879, 33729.496094], [93.070229, 11837.951172], [95.085747, 18057.605469], [103.223732, 5600.713379], [105.070129, 353366.65625], [107.085609, 20056.984375], [109.100929, 15358.199219], [119.085487, 9424.055664], [121.039574, 36106.15625], [121.101181, 14682.816406], [122.09642, 160340.390625], [123.116821, 12909.604492], [133.100647, 9725.584961], [135.116745, 18400.402344], [138.065933, 37964.511719], [147.116455, 14208.93457], [149.132309, 25139.519531], [161.132111, 14876.932617], [163.147888, 9285.208984], [164.080933, 6539.596191], [175.147614, 18986.648438], [177.163574, 4955.5], [178.309647, 5603.185059], [189.163666, 9237.160156], [203.178543, 8080.868164], [215.179001, 6580.527832], [283.240509, 7025.743164], [285.256714, 14520.78125], [287.199158, 14380.15332], [310.026672, 5868.222656], [319.382202, 5822.550781], [429.32254, 16631.824219], [438.313751, 66809.929688], [438.371674, 910708.25]], "ms2_explained_intensity": 0.3903}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.352000", "EXACTMASS": "522.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426696", "EXTRACTSCAN": "1310", "SCANS": "199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "199", "FORMULA": "C32H46N2O4", "INCHIAUX": "ARUSRZWRJFNKOQ-ZFRBDWNFSA-N", "SELFIES": "[C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0fka-2950030000-3ffb1830a9c98189b505"}, "peaks": [[55.05489, 8632.025391], [58.149971, 42725.359375], [59.340801, 4789.889648], [59.86673, 5684.327637], [67.054771, 26156.642578], [74.08548, 7024.856934], [79.054703, 17752.890625], [81.066139, 8207.461914], [81.07045, 107548.421875], [81.951187, 6318.084961], [83.085823, 23569.25], [85.145447, 5916.79248], [89.502563, 5866.054688], [91.054466, 6680.814453], [91.436852, 6161.868164], [92.550522, 33165.441406], [93.070267, 52615.1875], [95.080383, 8207.569336], [95.08593, 107890.40625], [97.101784, 8575.860352], [102.200409, 6057.328125], [103.054787, 5495.63916], [105.070084, 30587.572266], [107.08577, 69978.328125], [109.101448, 82984.671875], [113.837158, 5679.435059], [115.799469, 5789.457031], [119.085747, 40900.0], [120.080498, 6729.866211], [121.101242, 78423.75], [123.116699, 42741.90625], [131.085327, 7366.336426], [132.080475, 9730.556641], [133.100906, 33243.5], [134.059998, 88467.445312], [135.116699, 99884.445312], [137.132141, 17654.921875], [147.116547, 48858.433594], [148.063141, 6498.375977], [148.075439, 296832.375], [148.087418, 12156.966797], [149.13237, 133746.90625], [151.147781, 9743.931641], [158.059799, 31248.673828], [159.069092, 7975.563965], [159.116669, 6734.125488], [160.075363, 78701.710938], [161.132355, 64953.246094], [162.054596, 316547.40625], [163.147858, 77218.3125], [166.479263, 5312.855469], [175.085831, 18677.111328], [175.147766, 119630.757812], [177.163345, 27402.490234], [186.054779, 36525.585938], [187.148392, 8677.865234], [189.163727, 90316.742188], [191.179733, 7211.864258], [197.939072, 5817.346191], [201.163803, 12082.695312], [203.179169, 62551.015625], [204.065186, 819604.125], [208.639435, 6230.268555], [215.179077, 16777.0], [217.195389, 7801.29834], [221.091812, 144133.0625], [229.195175, 12488.643555], [250.716782, 7127.033203], [259.242035, 16673.650391], [283.24234, 10523.822266], [285.257141, 134977.859375], [301.251038, 8494.47168], [320.293884, 20124.476562], [358.272034, 8848.257812], [376.284058, 123346.359375], [393.257721, 7041.262695], [488.841919, 6134.046387], [506.32486, 16310.232422], [523.35199, 709607.125]], "ms2_explained_intensity": 0.8079}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.352000", "EXACTMASS": "522.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426697", "EXTRACTSCAN": "1311", "SCANS": "200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "200", "FORMULA": "C32H46N2O4", "INCHIAUX": "ARUSRZWRJFNKOQ-ZFRBDWNFSA-N", "SELFIES": "[C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0uka-1950030000-45c36a50d24de76167c2"}, "peaks": [[52.897869, 14809.275391], [55.054932, 32617.931641], [55.686729, 16654.289062], [58.150021, 135700.84375], [67.054642, 70368.90625], [67.766159, 16251.926758], [74.054199, 16825.828125], [78.097389, 19723.443359], [79.054733, 57300.507812], [81.070442, 276481.3125], [82.29879, 17148.1875], [83.085747, 54040.253906], [91.054428, 38401.0], [92.548897, 76682.796875], [92.55526, 48556.867188], [93.070328, 172526.640625], [95.085907, 323558.46875], [97.100922, 27098.765625], [100.402328, 16212.509766], [103.054237, 19584.658203], [105.069878, 88095.117188], [107.085678, 219910.359375], [109.101227, 215110.359375], [119.085617, 113625.679688], [121.101219, 211865.78125], [123.116783, 172003.890625], [123.99926, 18720.279297], [124.099213, 20659.310547], [132.080856, 27236.484375], [133.100998, 133539.46875], [134.060074, 267284.03125], [135.116684, 294557.1875], [135.307083, 17278.804688], [137.132416, 34220.777344], [145.101288, 36871.0], [146.059784, 26136.896484], [147.116577, 155418.015625], [148.063171, 26233.224609], [148.075439, 1118894.0], [148.087418, 28625.646484], [149.132248, 441564.625], [158.059631, 85838.757812], [159.068466, 20785.552734], [159.11647, 27247.398438], [160.075531, 238453.546875], [161.132187, 151967.140625], [162.054626, 1061252.5], [162.068527, 39066.515625], [163.147964, 190377.546875], [173.132751, 23965.488281], [175.086411, 71286.570312], [175.147842, 314596.75], [177.163406, 81829.476562], [186.054977, 97713.601562], [187.148376, 32263.462891], [189.163513, 239007.234375], [201.162918, 47573.824219], [203.179672, 197863.484375], [204.065247, 2823524.25], [215.178589, 36717.914062], [221.091476, 503063.25], [229.194336, 43641.5], [259.241516, 49409.359375], [282.044342, 22243.328125], [283.242432, 94629.601562], [285.257233, 419483.875], [320.293823, 28694.789062], [376.283539, 450094.8125], [376.328064, 31028.277344], [457.9646, 22397.050781], [466.368347, 19696.992188], [506.328094, 36594.53125], [523.280884, 80711.578125], [523.351868, 2314047.0], [523.434387, 33720.941406], [547.911377, 21070.972656]], "ms2_explained_intensity": 0.805}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.352000", "EXACTMASS": "522.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:3276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426698", "EXTRACTSCAN": "1312", "SCANS": "201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "201", "FORMULA": "C32H46N2O4", "INCHIAUX": "ARUSRZWRJFNKOQ-ZFRBDWNFSA-N", "SELFIES": "[C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1600900000-df37773db35ec8ae748e"}, "peaks": [[54.33025, 4315.286133], [72.393921, 4562.553223], [79.054626, 5364.435547], [81.070412, 15860.93457], [90.65239, 6526.09668], [91.054787, 5450.157715], [91.524368, 5142.245117], [92.551201, 27852.257812], [93.070221, 10007.166992], [95.085869, 9299.206055], [97.065163, 12595.208008], [105.070099, 19468.691406], [107.085533, 12501.863281], [109.065002, 15904.647461], [109.101631, 14634.856445], [119.085564, 11732.428711], [120.044434, 154960.9375], [121.101173, 11729.65625], [123.117683, 6552.697754], [127.196503, 5556.22998], [130.835159, 5866.533203], [131.085068, 12986.87207], [133.101013, 16255.876953], [134.059845, 87675.0], [135.116226, 12527.882812], [145.101028, 7699.07373], [147.116547, 23105.15625], [150.054291, 7486.959961], [157.101089, 8552.893555], [159.116669, 27476.121094], [161.132431, 12270.979492], [173.132294, 7523.984863], [185.132782, 8035.572754], [187.148499, 6042.442871], [209.091766, 20081.523438], [213.163162, 8867.597656], [213.590317, 5953.848145], [223.384109, 6030.429199], [297.256683, 13876.538086], [324.554565, 6173.619141], [416.294189, 110662.15625], [434.304474, 545764.9375], [434.349304, 8383.069336], [434.367767, 12221.461914], [523.353699, 55468.550781]], "ms2_explained_intensity": 0.9045}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "523.353000", "EXACTMASS": "522.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:3964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426699", "EXTRACTSCAN": "1313", "SCANS": "202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "202", "FORMULA": "C32H46N2O4", "INCHIAUX": "ARUSRZWRJFNKOQ-ZFRBDWNFSA-N", "SELFIES": "[C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-1300910000-775c6ddc3fea39c1c1a8"}, "peaks": [[78.727386, 6073.501953], [79.054642, 6237.912598], [81.070236, 16360.114258], [84.095749, 5215.786621], [91.047363, 4942.158203], [92.554428, 15443.71875], [93.070221, 5373.759277], [105.069977, 11723.713867], [109.100891, 5882.71582], [111.370789, 5262.229492], [120.044411, 76339.46875], [134.059479, 7208.509277], [135.116379, 6335.228516], [139.636642, 5466.343262], [145.100769, 9803.030273], [147.116592, 13428.837891], [161.131149, 6523.898438], [170.405777, 5483.608887], [189.162659, 7169.18457], [195.076187, 15676.810547], [199.146515, 5359.25293], [207.841614, 5912.833008], [213.162994, 7664.616211], [227.179611, 6325.25293], [275.711121, 6284.594727], [297.257477, 10086.323242], [395.56662, 6095.056152], [395.618988, 5983.958496], [416.293823, 59106.949219], [418.308136, 32191.25], [434.302948, 8422.630859], [448.319702, 378895.46875], [448.383728, 12107.953125], [523.352478, 87641.03125], [718.04657, 6254.840332], [1013.594727, 7157.838867], [1014.583679, 6866.660645]], "ms2_explained_intensity": 0.7836}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "545.334000", "EXACTMASS": "522.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:3843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426700", "EXTRACTSCAN": "1314", "SCANS": "203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "203", "FORMULA": "C32H46N2O4", "INCHIAUX": "ARUSRZWRJFNKOQ-ZFRBDWNFSA-N", "SELFIES": "[C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03dj-1300390000-3c7657c57b2344461ec1"}, "peaks": [[57.033909, 12968.254883], [57.862431, 4610.030762], [60.592388, 7827.186035], [66.489342, 6168.444824], [78.424301, 5520.6875], [80.51368, 5132.107422], [81.070442, 7078.245605], [92.550858, 24832.996094], [105.070557, 6411.006348], [111.080719, 17905.341797], [119.085938, 5731.854492], [120.044479, 22963.464844], [123.080223, 13603.009766], [131.48674, 5634.229492], [134.059891, 24911.314453], [162.090591, 4985.397461], [164.069916, 50397.773438], [182.985458, 5981.916992], [344.88269, 5834.875488], [416.293488, 73547.59375], [448.319489, 69669.664062], [493.123901, 6521.769531], [513.307617, 250179.765625], [545.333923, 143280.125]], "ms2_explained_intensity": 0.7328}, {"metadata": {"COMPOUND_NAME": "Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.374000", "EXACTMASS": "540.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H48N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,23-,24+,25-,26-,27-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426701", "EXTRACTSCAN": "1315", "SCANS": "204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "204", "INCHIAUX": "HRRQIXMZBGAZTI-CLUAUSHISA-N", "FORMULA": "C31H48N4O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-1590040000-89e94e31dc7edfe72fc7"}, "peaks": [[81.070396, 48469.199219], [89.137733, 6013.123047], [92.550919, 31166.480469], [95.060509, 7727.997559], [95.085777, 15978.924805], [97.07666, 6730.30957], [97.800613, 4896.935059], [102.25853, 5284.414551], [105.069977, 8986.951172], [107.085648, 6934.836426], [109.076233, 53249.09375], [109.101067, 10108.161133], [110.071243, 21029.201172], [121.100983, 7088.395996], [126.102226, 22986.869141], [133.100616, 9418.107422], [135.116486, 9758.462891], [140.467087, 5550.852539], [145.100296, 7585.699219], [147.11676, 13703.553711], [150.102982, 9111.871094], [152.08139, 16085.131836], [153.065521, 13092.754883], [156.076309, 13771.30957], [161.132126, 12939.106445], [163.147736, 8623.170898], [168.11293, 8300.949219], [170.091827, 62988.667969], [173.131912, 12297.492188], [175.147476, 11891.550781], [179.12738, 6704.200195], [180.112396, 10924.124023], [183.268661, 5697.875], [187.14769, 17295.017578], [189.163879, 9241.362305], [197.138779, 20412.197266], [198.08699, 12987.026367], [201.164139, 8392.823242], [212.102356, 76304.46875], [224.1017, 31176.521484], [241.103561, 11961.072266], [241.128769, 460859.4375], [258.966431, 5708.467285], [283.241974, 85594.335938], [294.496338, 7018.803223], [301.25293, 7393.71582], [369.844604, 6982.654297], [404.315613, 11330.030273], [523.363831, 8585.380859], [541.372009, 325477.21875], [719.149475, 6611.414551], [877.879089, 7970.60791]], "ms2_explained_intensity": 0.7412}, {"metadata": {"COMPOUND_NAME": "Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.374000", "EXACTMASS": "540.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H48N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,23-,24+,25-,26-,27-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426702", "EXTRACTSCAN": "1316", "SCANS": "205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "205", "INCHIAUX": "HRRQIXMZBGAZTI-CLUAUSHISA-N", "FORMULA": "C31H48N4O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-2860190000-bd443020591116edce7e"}, "peaks": [[75.866379, 5518.430176], [81.070267, 11974.743164], [81.849716, 4515.851562], [88.63678, 6054.883789], [92.548523, 10225.458008], [92.55442, 13129.330078], [95.085411, 7037.550781], [105.069962, 7129.770996], [107.085487, 5576.489746], [109.076027, 15918.880859], [110.07151, 53071.617188], [110.496094, 4837.071289], [115.686737, 5910.024902], [126.102348, 6336.992676], [144.82309, 6856.221191], [145.10083, 6847.283691], [147.11702, 5630.331543], [149.131699, 7863.138672], [152.081543, 18192.878906], [153.066254, 6577.38623], [156.07663, 23097.666016], [160.03891, 15953.170898], [164.080872, 6770.80127], [170.092285, 16011.933594], [180.076721, 7490.104004], [192.584412, 6648.498047], [198.085968, 28454.302734], [210.086594, 21986.404297], [212.102478, 9967.506836], [224.102951, 8193.863281], [227.113419, 14690.168945], [241.128799, 114307.296875], [257.732819, 6251.628418], [283.240997, 21891.025391], [404.315063, 19442.712891], [411.02179, 6314.374512], [455.068909, 6107.550293], [460.998718, 6510.425781], [523.363342, 33960.851562], [541.372009, 221527.15625], [719.170532, 10903.754883], [1063.243042, 7279.033203]], "ms2_explained_intensity": 0.6158}, {"metadata": {"COMPOUND_NAME": "Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.374000", "EXACTMASS": "540.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H48N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,23-,24+,25-,26-,27-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426703", "EXTRACTSCAN": "1317", "SCANS": "206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "206", "INCHIAUX": "HRRQIXMZBGAZTI-CLUAUSHISA-N", "FORMULA": "C31H48N4O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-2790040000-fe3bb41f21a3431ad90a"}, "peaks": [[53.10825, 4387.188965], [56.19096, 4226.503906], [59.087971, 4306.404297], [59.905819, 5388.239258], [66.862251, 4870.205078], [81.070297, 12240.136719], [91.766037, 5384.63623], [92.549721, 17718.892578], [95.085632, 8209.443359], [102.079369, 5972.587402], [105.070198, 12450.549805], [107.08567, 8949.05957], [109.076263, 35281.0625], [111.1036, 6511.63916], [119.085197, 6465.232422], [126.102791, 9128.421875], [133.09137, 5530.518066], [133.101288, 9130.331055], [145.100586, 5588.504395], [147.116486, 10038.066406], [159.117203, 10299.648438], [168.113083, 9103.273438], [170.092529, 32814.777344], [173.132187, 9982.796875], [175.148041, 8406.842773], [187.147827, 5734.859863], [212.102203, 33751.28125], [224.103058, 12246.070312], [227.179169, 15400.612305], [241.128815, 139918.703125], [271.515076, 5735.645508], [283.242126, 12244.96875], [351.303955, 7029.184082], [378.568604, 6678.128418], [399.829498, 6026.895996], [541.373169, 115607.34375]], "ms2_explained_intensity": 0.6967}, {"metadata": {"COMPOUND_NAME": "Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.374000", "EXACTMASS": "540.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H48N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,23-,24+,25-,26-,27-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426704", "EXTRACTSCAN": "1318", "SCANS": "207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "207", "INCHIAUX": "HRRQIXMZBGAZTI-CLUAUSHISA-N", "FORMULA": "C31H48N4O4", "SELFIES": "[C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01ox-0910250000-407b9b1af817c2c0347a"}, "peaks": [[76.714363, 5972.716797], [81.070351, 12312.0], [87.277611, 6126.613281], [92.549583, 25858.662109], [110.071487, 152898.78125], [121.101013, 8486.341797], [133.100342, 8788.567383], [135.117035, 9953.478516], [149.132233, 11001.232422], [152.081635, 56940.878906], [156.076538, 70628.65625], [161.132736, 10724.053711], [163.130661, 5633.325195], [163.147736, 6649.100586], [164.091263, 20960.203125], [170.092636, 9572.198242], [180.076172, 28068.232422], [198.086838, 95577.0], [210.08757, 27428.236328], [222.133301, 6969.206543], [241.128113, 26906.162109], [272.420837, 5811.217285], [283.242065, 12838.581055], [332.293915, 8161.394531], [404.315308, 85193.570312], [466.35257, 73761.335938], [495.792664, 6066.06543], [541.361389, 269492.71875], [541.435303, 32314.439453], [570.879578, 7100.89209], [646.687378, 7591.808594], [961.492981, 6501.687012]], "ms2_explained_intensity": 0.6678}, {"metadata": {"COMPOUND_NAME": "aspartame_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.373000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C35H50N2O6/c1-21(38)26-12-13-27-25-11-10-23-19-24(14-16-34(23,2)28(25)15-17-35(26,27)3)36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22/h5-9,23-30,36H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t23?,24?,25-,26+,27-,28-,29?,30?,34-,35+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426705", "EXTRACTSCAN": "1319", "SCANS": "208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "208", "INCHIAUX": "UBTOKKNDUSDAKQ-XYZVWPDOSA-N", "FORMULA": "C35H50N2O6", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-007k-1960010000-07a1d0f1523ab16b776c"}, "peaks": [[61.000099, 4865.813477], [75.041718, 5051.483887], [75.606483, 5540.897461], [79.054802, 9287.901367], [81.070618, 21581.472656], [87.298073, 6345.196289], [91.054848, 13335.539062], [92.549927, 34441.242188], [93.070168, 14782.783203], [95.08596, 24670.597656], [105.070381, 21180.470703], [107.085876, 15942.288086], [109.101631, 18792.835938], [117.070229, 15684.776367], [118.80175, 5799.614746], [119.085777, 26284.144531], [120.08078, 97015.070312], [121.101639, 25346.761719], [131.085739, 22005.007812], [133.101471, 21573.386719], [135.116669, 7924.274414], [143.085205, 7351.203613], [145.100983, 22856.294922], [147.116287, 49038.835938], [149.13295, 14010.751953], [157.101532, 8388.048828], [159.116776, 52392.667969], [161.132614, 25669.892578], [162.690765, 5941.810059], [163.148193, 10468.833984], [171.11734, 10572.607422], [173.132111, 41703.925781], [175.086212, 40153.402344], [175.147385, 13306.133789], [180.101608, 112063.726562], [182.059998, 6517.431641], [185.133224, 9705.693359], [187.148346, 23652.505859], [189.164307, 8036.333984], [199.148346, 13557.273438], [200.070114, 28414.222656], [200.155045, 9255.704102], [201.164383, 8639.223633], [203.179733, 6380.766113], [213.163757, 30147.880859], [217.09787, 10841.150391], [227.179352, 12757.355469], [235.107086, 95145.28125], [235.129089, 8422.994141], [245.092514, 19125.677734], [260.091248, 33440.003906], [263.10257, 16964.644531], [277.118195, 35886.179688], [283.241669, 81072.578125], [295.128143, 141924.8125], [320.598755, 6384.950195], [329.854675, 6112.563965], [388.282776, 12478.249023], [435.915771, 7449.14502], [450.325531, 6381.958008], [535.349548, 9414.395508], [595.371033, 81080.914062]], "ms2_explained_intensity": 0.8917}, {"metadata": {"COMPOUND_NAME": "aspartame_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.373000", "EXACTMASS": "594.367", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C35H50N2O6/c1-21(38)26-12-13-27-25-11-10-23-19-24(14-16-34(23,2)28(25)15-17-35(26,27)3)36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22/h5-9,23-30,36H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t23?,24?,25-,26+,27-,28-,29?,30?,34-,35+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426706", "EXTRACTSCAN": "1320", "SCANS": "209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "209", "INCHIAUX": "UBTOKKNDUSDAKQ-XYZVWPDOSA-N", "FORMULA": "C35H50N2O6", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-0002-1971080000-f658fdc76b2b23d105b8"}, "peaks": [[86.171989, 6087.689453], [88.039673, 10937.570312], [91.054619, 5428.948242], [92.553772, 26921.521484], [95.086014, 7420.836914], [115.06456, 6045.817383], [120.080711, 59087.65625], [121.101089, 10313.90625], [123.160133, 5237.202637], [135.116959, 9188.791016], [145.100235, 8066.34082], [147.116974, 11084.371094], [149.132889, 9587.860352], [154.671234, 6506.068359], [159.116913, 9881.088867], [161.131973, 14543.643555], [163.148163, 8019.651367], [173.132584, 7967.394043], [175.08638, 23735.546875], [175.148926, 9069.474609], [176.476608, 5766.337402], [178.774063, 6274.598145], [180.101349, 71320.835938], [187.148407, 11387.529297], [200.071289, 22579.173828], [201.163666, 6243.624512], [217.098251, 9335.899414], [235.106613, 55330.816406], [260.091614, 16496.884766], [263.102783, 7773.533691], [277.118134, 18213.339844], [283.241516, 50013.050781], [295.128174, 68610.625], [301.251251, 8352.368164], [370.085846, 6386.845215], [388.283783, 46963.09375], [535.352173, 16553.322266], [595.373108, 269944.25], [1057.122559, 7167.128418]], "ms2_explained_intensity": 0.6458}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "497.337000", "EXACTMASS": "496.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H44N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-26,32-33H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426707", "EXTRACTSCAN": "1321", "SCANS": "210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "210", "FORMULA": "C30H44N2O4", "INCHIAUX": "FBVZAJVKRCTVRI-OWDUSULVSA-N", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-1900200000-4e1b3c071729245a169d"}, "peaks": [[55.05497, 92734.40625], [56.321831, 83023.390625], [59.28093, 86354.054688], [65.039223, 106753.65625], [67.054863, 382953.4375], [77.575157, 82342.953125], [79.054741, 333706.40625], [81.070511, 1470082.375], [83.041817, 86371.5], [83.086021, 292056.78125], [84.130859, 113582.21875], [91.054893, 258771.140625], [92.04998, 361192.90625], [92.551086, 867503.1875], [93.070236, 1028505.6875], [94.065323, 158371.359375], [94.797073, 90576.492188], [95.085907, 2087234.5], [97.101471, 284593.09375], [105.070213, 604055.4375], [107.085693, 1232308.375], [109.10125, 1256961.625], [119.085617, 655065.9375], [120.044403, 22187414.0], [120.062393, 182002.265625], [121.101189, 1391212.5], [123.116699, 819809.5625], [133.101135, 784939.3125], [135.116638, 1880377.375], [137.132385, 359479.59375], [147.116867, 744639.1875], [149.070602, 411627.40625], [149.132309, 2370210.75], [161.132233, 1008454.9375], [163.147842, 1363812.125], [169.279221, 97370.367188], [173.132706, 166201.609375], [175.147797, 1809588.25], [177.163467, 340181.96875], [187.146606, 128704.773438], [189.163605, 1693519.5], [195.061203, 109411.476562], [195.07608, 7369652.5], [203.178726, 976766.375], [215.179245, 170155.671875], [229.194794, 174232.34375], [259.240936, 371619.25], [285.25708, 2041190.375], [377.368286, 119672.84375], [422.30423, 11273035.0], [431.561127, 106994.070312], [497.336121, 421043.03125]], "ms2_explained_intensity": 0.9652}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "497.336000", "EXACTMASS": "496.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H44N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-26,32-33H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426708", "EXTRACTSCAN": "1322", "SCANS": "211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "211", "FORMULA": "C30H44N2O4", "INCHIAUX": "FBVZAJVKRCTVRI-OWDUSULVSA-N", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-1900200000-660212dc3a6fd0c9031a"}, "peaks": [[55.05505, 64364.667969], [65.0392, 54652.730469], [67.054848, 165874.0625], [67.075897, 46304.632812], [69.07048, 76889.1875], [77.561447, 47146.304688], [79.054703, 185215.921875], [81.070412, 527017.625], [83.086014, 161103.140625], [91.054604, 80320.632812], [92.049911, 165136.828125], [92.550323, 298568.75], [93.070351, 383496.28125], [94.065567, 176990.171875], [95.085953, 697895.8125], [98.925423, 50320.0625], [105.070107, 223391.34375], [107.085693, 535584.6875], [109.10141, 496076.125], [110.060669, 61161.773438], [119.085274, 267358.46875], [120.044449, 11514500.0], [121.101303, 609630.8125], [123.116943, 342116.34375], [133.101181, 332034.59375], [135.116592, 735782.0625], [137.132355, 117952.523438], [145.101028, 76187.382812], [147.116364, 387750.8125], [149.070679, 430789.125], [149.132202, 857367.125], [149.143051, 83526.40625], [151.086121, 45921.691406], [161.132416, 391472.53125], [163.147827, 454151.1875], [172.970352, 43647.460938], [173.132751, 78600.695312], [173.352768, 55606.480469], [175.147705, 812713.125], [177.163467, 147644.3125], [187.148346, 81814.375], [189.163437, 430062.1875], [195.061462, 62353.859375], [195.076157, 5171537.0], [201.163589, 83832.648438], [203.180084, 313195.75], [215.179016, 108170.195312], [229.194305, 106588.851562], [229.800964, 56391.789062], [238.906006, 52320.53125], [259.243317, 69905.835938], [285.256989, 582110.9375], [320.479553, 48503.019531], [330.81131, 50635.867188], [404.297546, 71842.296875], [422.244232, 114440.328125], [422.258453, 86493.382812], [422.304291, 5267246.5], [497.33429, 372520.125]], "ms2_explained_intensity": 0.9624}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "497.337000", "EXACTMASS": "496.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H44N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-26,32-33H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:3057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426709", "EXTRACTSCAN": "1323", "SCANS": "212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "212", "FORMULA": "C30H44N2O4", "INCHIAUX": "FBVZAJVKRCTVRI-OWDUSULVSA-N", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-1900100000-b4685614e554e51e52c3"}, "peaks": [[55.055099, 183622.65625], [60.665611, 116292.96875], [61.129002, 107676.179688], [64.7882, 141367.5625], [65.039223, 239372.75], [67.054893, 694618.375], [69.070587, 315017.15625], [75.464928, 135664.375], [75.540672, 167046.125], [76.391769, 128815.546875], [79.054771, 551909.5625], [81.070396, 2593675.5], [81.074867, 250182.46875], [83.086029, 654483.8125], [91.05468, 320144.375], [92.049927, 946906.5625], [92.551613, 1166502.0], [93.070297, 1401823.25], [93.978363, 120983.101562], [94.065491, 499042.21875], [95.085907, 3463910.5], [97.1017, 308976.78125], [105.070213, 881549.1875], [107.085693, 1986420.375], [108.694199, 126079.164062], [109.101341, 1751105.125], [109.206673, 139519.34375], [111.116707, 157195.140625], [112.753807, 147191.546875], [119.085457, 983169.0], [120.044418, 49797772.0], [121.101219, 2393827.5], [123.116692, 1205228.25], [131.085403, 165571.765625], [133.101074, 1348720.5], [135.116592, 2381867.5], [135.536972, 130460.828125], [137.132263, 406070.53125], [147.116608, 1565808.875], [149.07045, 1582095.25], [149.121414, 107674.601562], [149.132217, 3361596.75], [159.116943, 176992.296875], [161.132202, 1851162.0], [163.147766, 1879200.125], [175.147659, 2561027.25], [175.161407, 262926.28125], [177.163467, 626206.5], [189.163239, 2444900.0], [195.07608, 23135362.0], [201.164062, 251136.3125], [203.179184, 1661349.25], [215.17836, 378203.25], [217.196228, 159390.90625], [229.194595, 586699.4375], [243.212646, 207480.546875], [259.24057, 380220.90625], [285.256989, 3374596.75], [339.508942, 151238.375], [352.756744, 154271.0], [376.468811, 144576.03125], [404.291382, 417567.15625], [422.304199, 18107270.0], [497.3367, 1550035.5]], "ms2_explained_intensity": 0.9605}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "519.318000", "EXACTMASS": "496.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H44N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-26,32-33H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:3034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426710", "EXTRACTSCAN": "1324", "SCANS": "213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "213", "FORMULA": "C30H44N2O4", "INCHIAUX": "FBVZAJVKRCTVRI-OWDUSULVSA-N", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01b9-1200590000-e47cc3a9eeedf627aea7"}, "peaks": [[50.60593, 8392.851562], [57.70153, 163758.453125], [67.054443, 10179.932617], [67.887627, 9585.868164], [69.496986, 8911.276367], [70.819252, 11845.599609], [77.390503, 9583.47168], [81.069801, 35329.027344], [83.08567, 16890.994141], [92.049248, 40000.957031], [92.548553, 24244.390625], [92.554573, 22736.203125], [93.069794, 22922.273438], [95.085281, 43668.074219], [102.178032, 9436.158203], [105.069839, 17409.382812], [107.085007, 36078.933594], [109.10154, 24779.505859], [110.059563, 16814.398438], [113.958748, 12064.682617], [119.085068, 10878.983398], [120.044388, 586491.0], [121.100647, 35209.851562], [123.116257, 22474.748047], [131.084244, 10603.608398], [133.100708, 12832.870117], [135.116226, 31495.726562], [138.05397, 13974.272461], [147.117081, 26573.302734], [149.132172, 12590.776367], [159.115997, 11618.21582], [161.132202, 14124.257812], [163.147003, 20335.933594], [215.182144, 11256.804688], [234.569626, 11709.234375], [422.304077, 1726060.25], [501.304901, 12189.175781], [519.317871, 2848486.75], [531.385071, 11406.411133]], "ms2_explained_intensity": 0.4706}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "495.320000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426711", "EXTRACTSCAN": "1325", "SCANS": "214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "214", "INCHIAUX": "DZCFDMZHXCWYQT-USIRIVNQSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00di-1920700000-dea2d33ab919f2f011a3"}, "peaks": [[79.054817, 42928.859375], [81.065559, 15609.483398], [81.070427, 508414.8125], [81.07415, 8644.237305], [81.075432, 11865.191406], [82.073624, 7278.759766], [91.054573, 29242.203125], [92.049927, 60040.214844], [92.551224, 29492.871094], [93.070267, 72705.703125], [95.049637, 10202.59082], [95.085869, 83850.976562], [97.101303, 28508.042969], [99.148163, 7014.842773], [105.065323, 5677.920898], [105.069992, 66886.054688], [107.085716, 88962.390625], [109.101334, 79838.148438], [110.060143, 19926.492188], [117.069656, 13325.982422], [119.085609, 53394.679688], [120.044411, 2715775.0], [120.062141, 16066.599609], [121.047882, 11239.741211], [121.101051, 66656.929688], [123.116882, 31243.839844], [131.085388, 48140.828125], [133.101135, 87442.054688], [135.116486, 85300.914062], [137.131805, 9042.18457], [143.085251, 11539.291992], [144.433105, 7025.836426], [145.101181, 69798.445312], [147.116531, 121071.859375], [147.128189, 7998.670898], [149.132217, 84673.570312], [157.100662, 14499.97168], [159.116592, 96444.179688], [161.13208, 143029.828125], [163.147934, 18863.181641], [165.163864, 9870.948242], [171.116745, 7379.058594], [173.132111, 114993.625], [175.147827, 131018.492188], [177.164093, 14435.470703], [185.13266, 18617.697266], [187.147827, 187130.3125], [188.041504, 7471.348633], [189.163437, 108749.804688], [191.179123, 9964.679688], [195.076492, 29532.523438], [199.147919, 28960.234375], [201.163269, 100948.960938], [203.179092, 35430.855469], [213.16243, 34133.242188], [215.178955, 54568.425781], [217.194565, 53953.898438], [227.17868, 65982.773438], [236.874802, 8192.375], [241.194366, 23014.386719], [255.210785, 14843.760742], [257.22525, 45143.382812], [283.241241, 861751.25], [284.242706, 11157.232422], [301.251648, 56444.597656], [311.324402, 8371.461914], [402.276825, 24774.986328], [418.303925, 9757.595703], [420.288513, 3439444.75], [451.343414, 14139.058594], [477.312317, 17160.326172], [495.318054, 206673.859375], [617.964417, 7595.328613], [718.013184, 11868.450195], [797.90155, 8067.611816]], "ms2_explained_intensity": 0.962}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "495.321000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426712", "EXTRACTSCAN": "1326", "SCANS": "215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "215", "INCHIAUX": "DZCFDMZHXCWYQT-USIRIVNQSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00di-1910200000-e1b7959a622bf79128da"}, "peaks": [[73.990822, 5519.809082], [81.070312, 19339.857422], [83.004494, 5859.588867], [91.054268, 8773.790039], [92.553291, 26473.376953], [93.070236, 13206.302734], [95.085762, 12926.948242], [95.104622, 5246.405273], [105.033653, 12599.051758], [105.070282, 15349.676758], [107.085358, 8182.623047], [109.101517, 5855.722168], [119.085716, 9430.958984], [119.616257, 5534.957031], [120.044456, 161460.359375], [121.101387, 8414.191406], [131.085785, 9123.318359], [133.100861, 20051.330078], [135.116516, 12958.251953], [139.188721, 5753.181152], [145.101196, 10178.408203], [147.116516, 21583.605469], [149.132172, 10549.345703], [157.100555, 7223.231445], [159.116806, 22563.285156], [161.132339, 11816.404297], [163.147156, 5761.550781], [173.132095, 17492.240234], [182.657715, 5739.969727], [185.131729, 6750.92334], [187.147476, 13234.569336], [195.075897, 24642.863281], [199.146469, 6887.411621], [208.112106, 20070.064453], [213.162201, 8059.208496], [221.092117, 10639.736328], [227.179047, 13502.463867], [283.24118, 37388.148438], [289.671753, 5409.809082], [420.289337, 109813.179688]], "ms2_explained_intensity": 0.9116}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "495.321000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426713", "EXTRACTSCAN": "1327", "SCANS": "216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "216", "INCHIAUX": "DZCFDMZHXCWYQT-USIRIVNQSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00di-1920700000-7b3ef4c11bf95b2d478b"}, "peaks": [[50.985279, 5746.213867], [53.38633, 4874.071289], [61.184761, 6113.180664], [62.292709, 6335.656738], [65.039291, 9738.260742], [67.054787, 20310.802734], [69.070549, 9997.739258], [72.76178, 7464.190918], [79.054718, 30490.212891], [81.070442, 224625.53125], [83.0858, 8423.480469], [91.05455, 31782.273438], [92.049957, 56730.78125], [92.553757, 23943.166016], [93.07032, 73689.664062], [95.085869, 82845.789062], [105.033813, 21177.507812], [105.070107, 102192.09375], [106.037086, 9941.232422], [107.085663, 75953.710938], [109.101334, 75673.234375], [110.06012, 22383.677734], [112.609001, 6015.418945], [117.069946, 13777.379883], [119.085548, 85288.554688], [120.044411, 1928693.125], [120.062134, 14537.737305], [120.079437, 9048.154297], [121.101173, 83242.25], [123.116821, 36564.167969], [131.085434, 74798.523438], [133.101181, 126321.429688], [135.11676, 51011.5625], [143.08522, 22529.9375], [145.100998, 83557.65625], [147.116455, 147340.625], [149.132248, 73252.085938], [151.111603, 10030.124023], [157.101395, 36411.933594], [159.116394, 132091.703125], [161.13208, 85576.976562], [163.147354, 36912.667969], [171.116653, 21422.085938], [173.132156, 131871.5], [175.08638, 19413.230469], [175.147949, 68366.828125], [177.102997, 6929.656738], [177.164581, 10109.223633], [185.131531, 34016.835938], [187.147659, 83091.0625], [189.163528, 34002.492188], [195.076141, 96680.46875], [199.1483, 45380.378906], [200.156021, 15755.979492], [201.163284, 47543.511719], [203.179321, 19976.394531], [213.163147, 61726.332031], [215.179626, 27426.158203], [217.194519, 10757.270508], [221.091644, 255213.765625], [222.094727, 6974.549805], [222.236221, 6920.18457], [225.110764, 7153.783203], [227.179108, 49532.789062], [241.193222, 10432.420898], [257.227173, 8345.270508], [283.209259, 8398.09375], [283.241394, 325182.125], [283.273956, 9766.567383], [301.252991, 14084.570312], [402.276764, 21987.636719], [420.288605, 3105077.5], [420.404297, 18870.185547], [477.304382, 9547.90332], [495.312744, 14731.978516]], "ms2_explained_intensity": 0.9822}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "495.321000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426714", "EXTRACTSCAN": "1328", "SCANS": "217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "217", "INCHIAUX": "DZCFDMZHXCWYQT-USIRIVNQSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00di-0910500000-d3e46f6fc2d610e680b9"}, "peaks": [[70.26664, 5760.02002], [72.42012, 4933.591797], [75.214149, 6086.07373], [75.838867, 5462.637207], [79.054733, 15456.799805], [81.070457, 92516.703125], [83.086014, 17579.15625], [86.318398, 5963.919922], [91.054764, 18986.146484], [92.049957, 22694.197266], [92.553093, 40126.535156], [93.070297, 48658.550781], [94.065437, 9558.900391], [95.085876, 75442.039062], [97.101212, 10595.295898], [102.958344, 5957.914551], [104.241417, 6226.726074], [105.070099, 75742.851562], [107.085716, 69254.101562], [109.101357, 65849.257812], [110.060493, 10369.18457], [110.665466, 6093.621094], [118.949493, 5792.179199], [119.085602, 55137.925781], [120.044418, 1622474.875], [121.101067, 74821.320312], [123.116798, 27882.384766], [131.085144, 50569.339844], [132.080597, 27194.384766], [133.100906, 67203.585938], [135.116684, 122174.195312], [137.050522, 5593.457031], [137.095474, 8881.77832], [137.132126, 7695.246582], [145.100815, 77881.140625], [147.116608, 114891.085938], [149.070953, 14953.045898], [149.132202, 78420.445312], [151.111679, 10132.011719], [157.100891, 14611.398438], [158.059814, 12772.324219], [159.116547, 118589.484375], [161.132156, 158232.390625], [161.600113, 6062.835449], [163.147568, 42676.429688], [165.12648, 14808.508789], [171.116852, 17272.539062], [173.132202, 80285.804688], [175.147873, 74521.976562], [177.163376, 9750.916992], [185.132401, 19367.390625], [187.147705, 101591.523438], [189.163803, 27419.291016], [191.143265, 7880.783691], [195.061646, 6353.085938], [195.076141, 404290.84375], [199.147659, 26090.574219], [201.163391, 96585.570312], [204.89679, 6339.303223], [213.163422, 33117.691406], [215.179977, 18002.636719], [217.194519, 16485.216797], [227.179947, 38930.464844], [233.091385, 61651.433594], [241.194321, 48581.550781], [243.211212, 7632.314941], [255.211441, 10445.679688], [257.225677, 54733.113281], [283.209473, 16324.088867], [283.241211, 331860.40625], [301.251465, 59932.429688], [376.263275, 114196.234375], [394.30954, 18119.070312], [402.278107, 203016.625], [420.288544, 1673593.125], [438.298309, 10999.714844], [451.291901, 13006.069336], [460.439178, 7142.844238], [477.310333, 29087.001953], [495.319885, 277095.625], [631.150513, 7036.174805], [813.811584, 7136.656738]], "ms2_explained_intensity": 0.9408}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "517.303000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426715", "EXTRACTSCAN": "1329", "SCANS": "218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "218", "INCHIAUX": "DZCFDMZHXCWYQT-USIRIVNQSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-014i-0200190000-24b0e39450a393ddb500"}, "peaks": [[81.070351, 46210.019531], [86.34948, 5300.235352], [86.639633, 4913.652832], [92.049782, 7234.811035], [92.551231, 24667.089844], [93.069702, 7651.342773], [110.059387, 7120.863281], [120.044456, 347900.75], [120.842979, 5160.827637], [121.101547, 7863.705078], [121.791313, 5467.248047], [123.117302, 5661.035156], [131.238525, 5725.766602], [133.100632, 9601.599609], [145.101471, 7429.970703], [147.116241, 8525.486328], [149.13269, 7865.716309], [159.116669, 9940.994141], [160.557541, 5978.3125], [161.132263, 12769.158203], [175.148071, 11235.675781], [187.148605, 9784.384766], [189.164505, 6641.696777], [201.164551, 7456.630859], [217.195435, 8845.21582], [227.179123, 7363.228027], [252.787842, 6789.691406], [283.241608, 66011.304688], [351.224548, 7774.810059], [419.332184, 8489.064453], [420.288818, 202417.15625], [442.273529, 17740.0625], [499.292328, 35185.0625], [517.30249, 1453444.125], [691.456787, 12029.113281]], "ms2_explained_intensity": 0.3603}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "517.303000", "EXACTMASS": "494.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426716", "EXTRACTSCAN": "1330", "SCANS": "219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "219", "INCHIAUX": "DZCFDMZHXCWYQT-USIRIVNQSA-N", "FORMULA": "C30H42N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-01b9-1500490000-9dba5b8c34132b23697d"}, "peaks": [[51.136269, 5573.949219], [57.477989, 45009.363281], [60.515369, 5625.714355], [65.039757, 6575.148926], [81.070473, 58674.511719], [92.548859, 12998.147461], [93.070442, 9643.246094], [95.086037, 7956.70166], [105.069778, 16526.763672], [107.085762, 9443.789062], [109.101433, 11301.835938], [118.811852, 6403.422852], [119.0858, 10139.805664], [120.044434, 368197.09375], [120.368568, 6890.893555], [121.101768, 8702.037109], [133.100845, 19238.154297], [135.116714, 10018.962891], [147.116577, 12212.814453], [149.132721, 7871.260254], [159.116196, 17478.886719], [161.132019, 13083.756836], [171.479843, 7357.288574], [175.14711, 9648.789062], [201.162994, 7097.781738], [281.26651, 7721.247559], [283.242401, 37823.398438], [420.288788, 396660.71875], [430.461792, 8182.57666], [499.293457, 18893.359375], [517.30249, 825755.4375]], "ms2_explained_intensity": 0.5283}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "448.306000", "EXACTMASS": "447.298", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C26H41NO5/c1-15(28)20-7-8-21-19-6-5-17-13-18(27-23(24(30)31)14-32-16(2)29)9-11-25(17,3)22(19)10-12-26(20,21)4/h17-23,27H,5-14H2,1-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426717", "EXTRACTSCAN": "1331", "SCANS": "220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "220", "INCHIAUX": "NLMYFHYKSWUYFR-GUUCNUMFSA-N", "FORMULA": "C26H41NO5", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-1400900000-ad67b422cac5366b52e5"}, "peaks": [[67.054871, 13994.420898], [68.687012, 4887.535645], [72.045097, 13861.826172], [79.054329, 5728.509766], [81.070473, 39142.183594], [82.073578, 6870.717285], [83.086029, 15915.598633], [86.096977, 79529.945312], [87.100227, 21506.814453], [92.551018, 36447.65625], [93.070297, 28485.896484], [94.073578, 6229.500977], [95.085869, 57650.128906], [96.089127, 17010.396484], [105.070236, 18994.703125], [107.085823, 36084.367188], [108.089363, 10190.871094], [108.792061, 5542.840332], [109.101227, 33379.023438], [110.104492, 12652.466797], [112.097397, 15099.508789], [119.085564, 25953.263672], [121.101196, 52058.253906], [122.1045, 16161.647461], [123.116524, 15149.967773], [124.120911, 6647.762207], [128.106842, 186585.390625], [129.110458, 61063.980469], [131.085571, 8783.508789], [133.100708, 29793.501953], [135.116745, 42296.035156], [136.120056, 17129.791016], [137.131989, 6628.226074], [141.296509, 6370.666992], [145.100983, 16563.490234], [145.133316, 330657.375], [146.13707, 106451.648438], [147.116394, 38271.007812], [148.06044, 13080.651367], [148.120132, 9003.628906], [149.132217, 43740.726562], [150.135773, 25350.568359], [159.11676, 27769.103516], [161.131882, 38193.253906], [162.135559, 13904.358398], [163.147552, 28218.242188], [164.151733, 12376.922852], [173.131897, 27328.820312], [175.147629, 50876.019531], [176.151169, 26567.667969], [177.164032, 11323.039062], [178.167068, 6683.762207], [185.132416, 9837.15625], [187.147675, 15099.282227], [189.163712, 14854.998047], [190.167648, 17435.349609], [201.163635, 13667.079102], [203.180252, 17632.335938], [213.162872, 12564.412109], [213.956985, 7721.67334], [216.183075, 7774.459961], [229.195007, 6402.227051], [230.197586, 6830.912598], [278.772675, 5877.323242], [283.241577, 85209.046875], [286.261292, 15073.706055], [434.67337, 5853.595703], [448.233978, 8455.310547], [448.264709, 9356.682617], [448.29715, 49612.496094], [448.39679, 2876672.75], [464.265686, 6507.838379]], "ms2_explained_intensity": 0.2374}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.339000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(30-18-27(32)20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(31)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,19,21,23-27,30,32H,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26-,27?,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426718", "EXTRACTSCAN": "1332", "SCANS": "221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "221", "INCHIAUX": "GCTAOCDZSPJKSN-CEYODJQHSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-1400900000-3aee4484ae705faea263"}, "peaks": [[64.805923, 11625.748047], [67.054878, 63916.0], [67.454048, 10039.921875], [69.070633, 67868.546875], [79.054871, 85845.15625], [81.070419, 259697.234375], [83.086227, 59495.371094], [85.933258, 12058.962891], [89.02652, 11670.995117], [91.054626, 74609.945312], [92.551224, 66004.53125], [93.070229, 192022.296875], [94.180061, 10815.703125], [95.049362, 11545.441406], [95.085876, 303439.25], [97.101486, 44956.0], [105.070107, 1190444.875], [105.075783, 10334.917969], [107.078362, 13500.486328], [107.085678, 373839.875], [109.101311, 305222.8125], [109.2164, 12093.771484], [109.591042, 25734.208984], [111.080933, 13632.426758], [117.069656, 18767.644531], [119.085571, 151921.296875], [120.080757, 80234.390625], [121.039589, 183992.84375], [121.093193, 23361.119141], [121.101189, 307965.5625], [122.09642, 303085.09375], [123.11676, 177902.796875], [131.085449, 64552.644531], [133.100998, 237632.046875], [135.116684, 383038.53125], [137.057938, 20468.662109], [137.132233, 80421.742188], [138.065903, 277559.0625], [145.10112, 94890.757812], [147.105316, 24878.324219], [147.116516, 305829.15625], [149.132065, 226462.1875], [151.111572, 21459.701172], [151.148178, 18507.296875], [159.116547, 115430.28125], [161.132141, 229184.703125], [163.147644, 101470.96875], [173.132065, 86548.875], [175.147675, 102228.226562], [177.164047, 58679.566406], [179.040253, 13543.49707], [187.147644, 92264.4375], [189.163254, 121713.453125], [191.178879, 81157.960938], [194.286896, 12792.526367], [199.148087, 17032.623047], [201.163269, 96335.851562], [203.179642, 95200.6875], [205.194931, 51535.171875], [209.715073, 11817.726562], [215.179382, 90756.210938], [217.195282, 66527.03125], [227.17926, 21552.443359], [229.19574, 40888.253906], [243.210159, 33624.792969], [257.226105, 24483.617188], [283.241272, 184332.71875], [299.272064, 106166.625], [301.252228, 20178.660156], [438.315002, 567671.0625], [438.371521, 10722850.0], [438.497375, 67760.070312], [610.386902, 15175.732422], [719.262939, 16315.657227]], "ms2_explained_intensity": 0.3757}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.336000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(30-18-27(32)20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(31)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,19,21,23-27,30,32H,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26-,27?,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426719", "EXTRACTSCAN": "1333", "SCANS": "222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "222", "INCHIAUX": "GCTAOCDZSPJKSN-CEYODJQHSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0079-1920400000-ab27b082614f50405111"}, "peaks": [[50.280891, 6423.478027], [67.054863, 14145.510742], [69.070389, 17377.289062], [71.589127, 6683.395508], [77.03952, 6630.227051], [79.054649, 21895.0625], [81.070412, 51304.339844], [83.497421, 8461.134766], [91.054642, 32598.095703], [92.550583, 42396.023438], [93.070129, 55236.359375], [95.085983, 71881.554688], [97.101547, 6713.182129], [103.054428, 25226.257812], [105.070213, 74290.695312], [107.085678, 82984.601562], [109.101257, 45531.84375], [117.070137, 21768.097656], [119.085701, 79650.0], [120.080803, 583272.1875], [121.101273, 75958.742188], [123.116821, 22991.697266], [129.070007, 9572.640625], [131.085342, 66711.703125], [133.101105, 123299.554688], [135.116348, 44786.292969], [137.095901, 12923.036133], [137.132431, 10299.529297], [138.091339, 78886.304688], [143.085403, 24198.445312], [144.092834, 9272.59082], [145.101105, 78981.007812], [147.116531, 137809.34375], [148.111572, 8316.521484], [149.095825, 11282.166016], [149.132126, 64144.664062], [151.111954, 17237.095703], [157.100998, 27943.265625], [159.116394, 139254.203125], [161.132019, 78590.140625], [163.147568, 49364.136719], [171.116516, 23954.248047], [172.12413, 7830.096191], [173.132202, 128563.289062], [175.14801, 46051.921875], [176.255173, 7672.347168], [177.162582, 10341.058594], [182.681274, 7560.110352], [185.13237, 36469.273438], [186.140335, 7996.467773], [187.147491, 70646.835938], [189.163223, 22407.365234], [199.147202, 44508.613281], [200.155624, 28243.966797], [201.162857, 41100.96875], [203.17923, 25655.1875], [213.163208, 67589.210938], [215.179062, 25502.582031], [227.178589, 83291.304688], [257.226868, 8546.710938], [283.209198, 9316.297852], [283.241302, 258595.109375], [301.252106, 9785.18457], [420.325104, 74025.03125], [438.335632, 1038007.4375]], "ms2_explained_intensity": 0.7442}, {"metadata": {"COMPOUND_NAME": "Amphetamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.357000", "EXACTMASS": "435.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Cc1ccccc1)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO/c1-20(18-22-8-6-5-7-9-22)31-21(2)26-12-13-27-25-11-10-23-19-24(32)14-16-29(23,3)28(25)15-17-30(26,27)4/h5-9,20-21,23,25-28,31H,10-19H2,1-4H3/t20?,21?,23?,25-,26+,27-,28-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426720", "EXTRACTSCAN": "1334", "SCANS": "223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "223", "INCHIAUX": "DPCHEKKUGMVOII-CWNHPTAXSA-N", "FORMULA": "C30H45NO", "SELFIES": "[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-0400900000-77d5b352dbfaccb7f5c4"}, "peaks": [[63.47686, 4321.278809], [67.054787, 15053.958984], [69.070389, 15751.697266], [76.040787, 6308.196289], [79.054588, 21828.087891], [81.070488, 52212.625], [83.086143, 8680.942383], [83.47023, 5234.290039], [89.464317, 5729.09668], [91.054543, 24302.867188], [92.549988, 28906.568359], [93.070358, 34777.148438], [95.085907, 72706.117188], [97.101624, 12415.989258], [99.092003, 5099.413574], [105.070152, 367195.28125], [105.07576, 4662.299316], [107.085716, 60329.09375], [108.868271, 5784.564453], [109.087486, 15190.264648], [109.101341, 36809.320312], [117.069794, 18785.167969], [119.085648, 41142.378906], [120.080566, 5469.291016], [121.101059, 57452.652344], [122.096474, 85867.148438], [123.080437, 6875.101074], [123.117088, 34203.398438], [131.085342, 53149.488281], [133.101074, 76363.125], [135.116547, 53731.871094], [137.132294, 10510.910156], [143.085464, 18530.335938], [145.101105, 57344.058594], [147.116577, 118694.976562], [149.095886, 12072.398438], [149.132416, 13343.701172], [157.100494, 28841.173828], [159.116562, 87432.046875], [161.132202, 48945.972656], [163.14769, 12012.450195], [171.11673, 16162.806641], [173.132263, 60461.644531], [175.147308, 15108.785156], [177.163239, 13737.818359], [185.132462, 24737.53125], [187.147842, 47109.644531], [189.163589, 15065.855469], [199.147873, 43749.339844], [200.15509, 14553.642578], [201.163666, 19686.826172], [213.163666, 57455.171875], [215.178864, 22552.234375], [227.177795, 33219.390625], [241.194122, 15211.633789], [255.209595, 9448.271484], [297.256927, 55356.488281], [436.231842, 20544.210938], [436.260986, 9088.285156], [436.356476, 2888984.25], [436.479919, 21289.289062], [570.285156, 5866.220703], [719.177612, 11347.381836], [811.89093, 8376.44043]], "ms2_explained_intensity": 0.3994}, {"metadata": {"COMPOUND_NAME": "aspartame_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.388000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23-30,36,38H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,24-,25+,26-,27+,28+,29?,30?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426721", "EXTRACTSCAN": "1335", "SCANS": "224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "224", "FORMULA": "C35H52N2O6", "INCHIAUX": "LSYWHUCIXCODMX-ILWNFZRRSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-2940020000-27ed5265b8de274b53c2"}, "peaks": [[55.05489, 18814.849609], [59.09087, 5710.886719], [66.37648, 38473.621094], [67.055023, 41280.136719], [69.070488, 10773.626953], [71.756538, 6155.099609], [74.412682, 7276.663086], [79.054527, 36207.398438], [81.066147, 13981.157227], [81.070457, 165696.59375], [83.086143, 38617.773438], [83.900208, 6352.806152], [88.039787, 90731.257812], [89.472748, 6574.054199], [91.054573, 87364.601562], [92.549294, 28142.050781], [92.555443, 15214.856445], [93.070297, 98634.765625], [95.085907, 166745.46875], [97.101448, 18206.271484], [103.054413, 18346.339844], [105.070107, 69785.164062], [107.085709, 110624.242188], [109.101463, 129688.953125], [119.085602, 78522.132812], [120.080803, 613241.25], [121.064873, 51337.109375], [121.093193, 12741.852539], [121.101273, 152831.4375], [123.116821, 66742.078125], [130.065216, 44481.085938], [131.048889, 22313.519531], [131.085236, 16001.182617], [133.100891, 78081.210938], [135.116684, 155449.171875], [135.853073, 8264.5], [137.132523, 21930.214844], [144.080765, 15614.445312], [145.101013, 17304.179688], [147.091522, 10926.210938], [147.116531, 84657.320312], [149.132278, 183101.1875], [151.147736, 7183.306641], [157.06427, 8528.566406], [159.116516, 19255.433594], [160.119797, 8128.101074], [161.132385, 88457.789062], [163.075089, 35887.230469], [163.147827, 119242.882812], [172.075943, 44842.667969], [173.132828, 15698.408203], [175.086319, 231536.53125], [175.14769, 188446.75], [177.163635, 51194.238281], [180.084976, 14818.004883], [180.101547, 619742.5625], [180.117767, 15512.135742], [182.05983, 19924.65625], [187.148376, 14794.72168], [189.102005, 15932.628906], [189.163177, 79763.6875], [190.086166, 27799.884766], [200.070175, 181008.75], [201.163116, 19517.837891], [203.081131, 14507.458008], [203.179596, 67005.773438], [215.179092, 19750.039062], [217.096466, 42885.121094], [217.195175, 15939.181641], [218.080643, 14582.251953], [228.064529, 8728.364258], [229.195572, 15255.311523], [235.082886, 15701.382812], [235.087921, 8178.854004], [235.107101, 469144.21875], [236.109528, 12500.162109], [240.137115, 11034.331055], [243.208572, 9233.135742], [245.091187, 66803.695312], [260.091125, 153402.140625], [261.095367, 11530.612305], [263.102295, 42645.222656], [277.117584, 138532.234375], [284.245819, 8150.457031], [285.257477, 92700.859375], [295.128082, 425502.09375], [296.132233, 21594.931641], [297.135864, 9239.90625], [300.833435, 7886.246094], [309.136902, 13308.181641], [310.14209, 6705.139648], [313.97403, 6671.52002], [341.417267, 7544.207031], [389.012634, 8412.932617], [390.299255, 296311.125], [407.196594, 8684.112305], [430.197266, 14148.155273], [537.368469, 115037.671875], [573.47583, 7390.649902], [597.388306, 726411.625], [597.491394, 13689.499023]], "ms2_explained_intensity": 0.8672}, {"metadata": {"COMPOUND_NAME": "aspartame_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.389000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23-30,36,38H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,24-,25+,26-,27+,28+,29?,30?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426722", "EXTRACTSCAN": "1336", "SCANS": "225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "225", "FORMULA": "C35H52N2O6", "INCHIAUX": "LSYWHUCIXCODMX-ILWNFZRRSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-2950020000-7d7d42a820871b1c4b69"}, "peaks": [[55.054932, 114757.539062], [59.70713, 48323.40625], [62.174, 49682.886719], [66.376503, 254345.203125], [67.055061, 342691.59375], [69.070473, 93855.460938], [73.093246, 52318.308594], [79.05468, 189748.140625], [81.065529, 61623.671875], [81.070419, 1220516.125], [81.244072, 47236.527344], [83.086014, 224372.078125], [88.039818, 467554.625], [91.054489, 491946.1875], [92.553932, 292833.3125], [93.070351, 658176.25], [95.08593, 1445453.125], [97.101532, 86940.625], [103.054367, 58799.808594], [103.727318, 55846.394531], [105.070038, 377308.40625], [106.693893, 55705.871094], [107.085716, 938806.9375], [109.101379, 719955.25], [119.085564, 486232.90625], [120.080818, 3927805.5], [121.064987, 306315.46875], [121.101212, 932359.8125], [121.727097, 50489.183594], [123.116783, 407843.4375], [130.065186, 242468.4375], [131.049042, 74767.492188], [133.10112, 461710.71875], [135.116623, 1006724.1875], [137.131866, 94442.109375], [144.080887, 87794.1875], [145.100876, 72233.5], [147.116608, 577097.0625], [149.132187, 1390834.625], [157.065292, 65366.578125], [159.117676, 89399.890625], [161.132263, 748475.4375], [163.075058, 198060.296875], [163.147583, 643883.25], [172.075531, 242298.125], [173.132477, 100269.5], [175.086349, 1193135.125], [175.147797, 952318.375], [177.163757, 210155.953125], [180.085251, 104676.3125], [180.089951, 73302.132812], [180.101532, 3791431.75], [180.117966, 107422.875], [182.059769, 57304.578125], [187.14801, 75864.53125], [189.103104, 76304.492188], [189.163177, 745121.9375], [190.085968, 167950.375], [191.468109, 58764.191406], [200.070175, 919111.8125], [201.162979, 143257.875], [203.082932, 73827.210938], [203.178497, 566306.125], [215.179382, 157970.734375], [217.097427, 367128.5625], [218.08107, 143327.9375], [228.064941, 83399.09375], [235.083237, 97265.132812], [235.08934, 65467.660156], [235.107208, 3193062.0], [245.091965, 332946.9375], [249.122589, 64063.453125], [259.242157, 75713.859375], [260.091278, 845691.375], [263.10144, 413983.21875], [277.11734, 961771.4375], [285.256989, 745177.5], [295.128082, 3014811.75], [316.35614, 64176.644531], [353.628998, 54936.324219], [390.299286, 1833857.125], [477.344116, 57576.414062], [485.588898, 59880.492188], [537.367798, 600863.25], [597.38855, 4938582.5], [597.487976, 98590.726562]], "ms2_explained_intensity": 0.8572}, {"metadata": {"COMPOUND_NAME": "aspartame_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.389000", "EXACTMASS": "596.383", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H52N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23-30,36,38H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,24-,25+,26-,27+,28+,29?,30?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426723", "EXTRACTSCAN": "1337", "SCANS": "226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "226", "FORMULA": "C35H52N2O6", "INCHIAUX": "LSYWHUCIXCODMX-ILWNFZRRSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-007k-2950020000-5e53cc1c91d6eac22771"}, "peaks": [[52.826981, 42612.464844], [54.54023, 44713.742188], [66.373299, 49042.871094], [66.376442, 146398.796875], [67.054893, 158842.234375], [69.070374, 51429.773438], [79.054779, 110744.742188], [80.258034, 46314.820312], [81.070557, 511124.125], [83.085953, 140841.75], [85.443672, 49619.402344], [88.039833, 498531.03125], [91.05452, 316124.09375], [92.548141, 133255.953125], [92.554718, 218662.09375], [93.070282, 449278.75], [95.085907, 690940.375], [97.101593, 96550.382812], [103.054619, 120040.890625], [105.070137, 220549.78125], [107.085831, 463129.09375], [109.101311, 478879.46875], [111.703117, 53965.984375], [119.085617, 219378.546875], [120.073723, 53720.761719], [120.080811, 3685625.5], [121.064796, 331158.9375], [121.101097, 442817.03125], [123.117027, 217407.15625], [130.064911, 242295.953125], [131.04924, 82102.429688], [133.101334, 307337.0625], [135.116684, 470427.65625], [137.132538, 99407.171875], [144.08165, 54615.402344], [145.100296, 54769.640625], [147.092026, 60582.414062], [147.116547, 349463.28125], [149.132355, 643333.5], [149.143433, 87448.75], [159.115982, 73663.679688], [161.132294, 432252.0625], [163.075256, 186795.125], [163.148224, 318508.59375], [172.075577, 189129.75], [175.086304, 1142865.5], [175.14772, 560024.5], [177.163177, 119015.96875], [180.085052, 103210.859375], [180.088898, 48804.898438], [180.101501, 3177974.0], [180.117859, 73045.773438], [182.060455, 94933.5625], [189.102249, 66711.726562], [189.163681, 341936.875], [190.086273, 159245.078125], [200.070297, 1068247.25], [200.087662, 98082.414062], [203.082108, 49807.265625], [203.179276, 252849.59375], [215.177841, 74534.898438], [217.097092, 257849.671875], [217.195389, 57849.320312], [218.081085, 142360.109375], [228.065323, 105922.265625], [235.082703, 78848.335938], [235.107269, 2622039.5], [237.12294, 68823.992188], [245.091034, 290282.71875], [260.091125, 695589.1875], [263.102295, 215164.84375], [273.601227, 55603.488281], [277.117401, 653186.875], [278.101868, 74395.28125], [285.25705, 275841.6875], [295.128052, 2318602.25], [295.161835, 97947.875], [371.449036, 58131.300781], [390.298981, 1059349.125], [467.056183, 53085.898438], [537.364685, 242277.75], [555.468201, 56265.992188], [597.290466, 71553.304688], [597.388367, 3091299.25], [598.389893, 60247.4375]], "ms2_explained_intensity": 0.8644}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.339000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1", "INCHI": "InChI=1S/C30H45NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20,22-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,22-,23+,24-,25-,28?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426724", "EXTRACTSCAN": "1338", "SCANS": "227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "227", "INCHIAUX": "YVLLFMMUOYZIMQ-CYVBRBIQSA-N", "FORMULA": "C30H45NO4", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]", "SPLASH": "splash10-001r-1910300000-e3ab9585c90a95e1d664"}, "peaks": [[79.054749, 8064.602539], [81.07045, 25684.443359], [89.868874, 5301.316406], [91.054604, 9816.230469], [92.553963, 17842.882812], [93.070358, 11560.832031], [95.085838, 27502.957031], [97.1017, 4571.686523], [102.055138, 9370.317383], [104.115669, 5044.495605], [105.069847, 16636.060547], [106.607529, 4967.846191], [107.085533, 18624.460938], [109.101517, 31034.855469], [119.049309, 6548.591797], [119.085281, 14897.769531], [120.080399, 7071.580078], [121.039627, 18167.361328], [121.101379, 28299.085938], [123.043892, 8099.362305], [123.116882, 11232.802734], [133.100662, 17324.642578], [135.116821, 42170.164062], [136.075409, 23259.363281], [138.065994, 39228.8125], [147.116455, 23994.566406], [149.132248, 24518.271484], [152.215988, 5214.393555], [159.116455, 6178.283203], [161.131714, 33418.113281], [163.147964, 22119.539062], [164.06218, 43270.90625], [165.053925, 34682.570312], [165.162964, 6552.614746], [175.147568, 20465.070312], [177.163254, 24315.613281], [182.080887, 86061.804688], [189.163651, 30061.449219], [191.178482, 9822.50293], [200.031601, 5568.019043], [201.16394, 5722.141602], [203.178955, 21568.748047], [215.178528, 9493.338867], [269.376556, 5280.282715], [285.256866, 60909.589844], [305.434662, 7187.370117], [312.788116, 6359.435059], [329.261017, 6660.474121], [386.30365, 7694.415527], [466.321655, 29918.697266], [484.337738, 256706.203125], [486.53717, 7225.69043], [511.464478, 6342.076172], [814.513794, 6066.307617]], "ms2_explained_intensity": 0.6467}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.341000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1", "INCHI": "InChI=1S/C30H45NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20,22-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,22-,23+,24-,25-,28?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426725", "EXTRACTSCAN": "1339", "SCANS": "228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "228", "INCHIAUX": "YVLLFMMUOYZIMQ-CYVBRBIQSA-N", "FORMULA": "C30H45NO4", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]", "SPLASH": "splash10-001i-2910200000-1e547ceaac98c31d64cb"}, "peaks": [[52.522861, 4075.526611], [53.81559, 27396.482422], [55.055099, 7015.225098], [61.789131, 4982.432129], [67.05481, 20485.183594], [69.070641, 7652.075195], [69.760857, 4939.05957], [75.702507, 5349.845703], [77.296989, 5751.458008], [79.054657, 13797.760742], [81.070442, 76060.046875], [81.895241, 5323.455566], [83.085922, 25593.021484], [91.054657, 17264.396484], [92.55162, 40155.203125], [93.07032, 55594.035156], [95.085838, 99708.554688], [97.101334, 10268.607422], [105.070053, 30254.507812], [107.085716, 62592.28125], [109.101357, 73113.765625], [112.494781, 5216.000488], [119.049316, 35073.855469], [119.085533, 28168.015625], [120.080437, 7156.641113], [121.101196, 67620.835938], [123.043907, 58907.84375], [123.116699, 40558.554688], [131.084747, 6166.236816], [133.100952, 45969.386719], [135.107208, 9655.232422], [135.116653, 94838.0625], [136.075485, 142209.140625], [137.13237, 11634.650391], [138.066086, 7360.837402], [147.043121, 25918.265625], [147.116577, 44076.441406], [149.132172, 112931.6875], [149.143021, 10558.707031], [159.116867, 7534.489258], [161.131851, 52962.804688], [163.147964, 67088.640625], [164.080887, 7853.259766], [165.054352, 173969.15625], [173.132034, 6357.743164], [175.147934, 119448.695312], [177.163132, 26932.951172], [182.080841, 235090.9375], [189.163467, 65961.304688], [203.17923, 51721.390625], [215.178879, 14707.951172], [217.195435, 8380.616211], [229.195663, 13587.102539], [235.122635, 5476.71582], [259.107727, 5355.821777], [259.241974, 16366.073242], [265.417755, 6594.117676], [285.256714, 105557.953125], [330.269165, 5882.870605], [344.694611, 6318.394531], [386.306122, 10742.807617], [438.335022, 7602.884766], [484.340942, 547274.6875]], "ms2_explained_intensity": 0.7518}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.341000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1", "INCHI": "InChI=1S/C30H45NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20,22-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,22-,23+,24-,25-,28?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426726", "EXTRACTSCAN": "1340", "SCANS": "229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "229", "INCHIAUX": "YVLLFMMUOYZIMQ-CYVBRBIQSA-N", "FORMULA": "C30H45NO4", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]", "SPLASH": "splash10-001i-1900200000-534cd8b4c04104e8f9ea"}, "peaks": [[53.815521, 105331.632812], [55.054661, 16443.179688], [64.817467, 11837.219727], [67.054878, 82591.21875], [69.070572, 15316.982422], [75.004387, 13806.614258], [79.05452, 43329.988281], [81.06617, 18769.253906], [81.070419, 242458.46875], [82.256104, 14679.041992], [83.085907, 64420.125], [83.961288, 13310.639648], [91.054642, 102264.8125], [92.008148, 14803.272461], [92.548714, 30744.28125], [92.554703, 27583.419922], [93.070374, 151593.0625], [95.049133, 42095.445312], [95.080406, 24363.492188], [95.085968, 308793.96875], [97.101334, 39591.949219], [105.069992, 99929.789062], [107.085716, 196835.578125], [107.115517, 14305.949219], [109.101357, 183482.265625], [115.675842, 13455.508789], [119.049232, 174903.375], [119.08577, 104176.148438], [121.065399, 21008.464844], [121.101112, 231973.515625], [123.043991, 318315.0], [123.116676, 101920.859375], [128.251465, 14319.420898], [130.69603, 15970.439453], [131.085373, 15651.464844], [133.100906, 109073.8125], [135.116516, 267149.84375], [136.075455, 827133.875], [136.084732, 16383.544922], [137.131943, 35588.289062], [147.043793, 202787.1875], [147.116348, 152369.75], [149.132263, 376505.9375], [151.074722, 36193.804688], [151.147736, 20588.113281], [152.078537, 17560.867188], [159.116714, 16944.650391], [161.13237, 173689.59375], [163.147583, 170842.578125], [165.054276, 964676.4375], [169.518814, 13466.149414], [173.132233, 21086.830078], [175.147736, 258229.109375], [177.163177, 82961.0625], [182.080811, 1155807.375], [182.104385, 20100.677734], [187.147324, 21129.910156], [189.163406, 208987.203125], [201.162964, 20888.677734], [203.179123, 166684.5], [215.17952, 35782.324219], [217.194748, 19469.373047], [221.025406, 12870.333008], [229.194565, 47388.714844], [243.210297, 17524.314453], [259.241425, 25804.408203], [285.256897, 306656.96875], [376.00589, 14975.037109], [438.33783, 18329.185547], [484.340454, 2061101.0]], "ms2_explained_intensity": 0.7708}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.341000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1", "INCHI": "InChI=1S/C30H45NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20,22-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,22-,23+,24-,25-,28?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426727", "EXTRACTSCAN": "1341", "SCANS": "230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "230", "INCHIAUX": "YVLLFMMUOYZIMQ-CYVBRBIQSA-N", "FORMULA": "C30H45NO4", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]", "SPLASH": "splash10-001i-1900700000-1889efec5641ffe20848"}, "peaks": [[69.651192, 5336.375], [70.530472, 4675.946777], [72.768501, 4544.849121], [73.818283, 5492.457031], [79.224823, 4526.311035], [81.070503, 31472.960938], [83.08622, 5827.897461], [89.228394, 5047.694824], [91.054657, 37775.117188], [92.550941, 28530.914062], [93.069962, 8636.72168], [95.049393, 13033.571289], [95.086128, 30330.933594], [97.101196, 6627.305176], [99.96563, 5845.833008], [100.074806, 5127.004395], [105.069939, 13417.258789], [107.085609, 28675.78125], [109.101646, 26605.423828], [115.646446, 5263.37207], [119.049217, 56132.699219], [119.085518, 13363.329102], [120.080856, 7442.847168], [121.101013, 35366.871094], [123.044052, 10242.69043], [123.116798, 16232.541992], [133.100861, 21129.785156], [134.717819, 5255.310547], [135.116776, 34746.300781], [136.052246, 6434.734375], [136.075531, 36483.132812], [136.610214, 5295.816406], [137.05954, 7869.929688], [145.100174, 6914.569336], [147.043015, 8666.439453], [147.116577, 22271.792969], [149.132324, 41363.421875], [151.075073, 400141.375], [151.08757, 12481.274414], [159.116394, 8725.40332], [161.132065, 33267.785156], [163.147827, 26783.935547], [165.054398, 49208.734375], [173.133026, 7084.765137], [174.065811, 5676.964355], [175.147415, 32861.597656], [177.162872, 12985.469727], [182.080688, 60119.433594], [189.163544, 28040.851562], [201.164078, 10500.133789], [203.179611, 18440.816406], [215.178833, 6860.719727], [217.194153, 9380.602539], [220.80217, 5869.42334], [229.194931, 10792.055664], [283.242126, 27028.074219], [285.25592, 29018.175781], [334.309662, 11841.210938], [484.383453, 881288.125], [547.071167, 6153.040527]], "ms2_explained_intensity": 0.5727}, {"metadata": {"COMPOUND_NAME": "Citrulline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "476.347000", "EXACTMASS": "475.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23,30H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,19-,20+,21-,22-,23-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426728", "EXTRACTSCAN": "1342", "SCANS": "231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "231", "INCHIAUX": "UWZYAPRPWWCZEZ-WJYMEINVSA-N", "FORMULA": "C27H45N3O4", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-056r-2910300000-07768e8b3d26ee235036"}, "peaks": [[52.40641, 4496.153809], [52.927132, 8100.80127], [56.08054, 4072.358643], [62.8545, 4000.817627], [70.065659, 11478.539062], [75.414833, 4114.016113], [81.070381, 8186.227539], [82.361748, 4780.871582], [83.350281, 4819.493164], [92.548409, 12117.211914], [92.554367, 14072.575195], [95.085678, 9719.199219], [105.070236, 9878.762695], [107.085953, 5690.833008], [109.101219, 8207.732422], [113.071121, 29089.916016], [114.055359, 5056.51709], [115.086617, 6584.728516], [119.085587, 7563.929688], [121.10112, 9531.539062], [133.100708, 13847.71875], [144.652466, 5080.041016], [147.116898, 17169.263672], [159.07605, 98439.453125], [159.116882, 16015.847656], [163.148285, 5753.450195], [173.132492, 13975.118164], [174.891541, 5547.547363], [175.148026, 8526.754883], [176.102386, 37067.347656], [187.14801, 5743.786133], [242.382523, 5645.706055], [283.241577, 31319.849609], [405.437408, 5402.200195], [459.318573, 13847.271484], [476.346161, 95462.679688]], "ms2_explained_intensity": 0.6771}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.320000", "EXACTMASS": "461.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43NO5/c1-16(28-23(25(32)33)5-4-6-24(30)31)20-9-10-21-19-8-7-17-15-18(29)11-13-26(17,2)22(19)12-14-27(20,21)3/h16-17,19-23,28H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426729", "EXTRACTSCAN": "1343", "SCANS": "232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "232", "INCHIAUX": "JRIHQOWMYYCGRJ-CJEYYUGESA-N", "FORMULA": "C27H43NO5", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-2940100000-7f50e506f82fd659fc5e"}, "peaks": [[51.368649, 4354.292969], [55.072151, 4545.532715], [58.414928, 4530.721191], [67.054893, 11962.03418], [69.070549, 5226.105957], [79.054947, 12751.049805], [79.063728, 9427.167969], [81.07045, 42434.625], [83.085876, 7988.331055], [88.039818, 12626.205078], [91.05442, 11336.410156], [92.550377, 19072.347656], [93.070297, 31137.414062], [95.058434, 7185.540039], [95.085922, 48615.03125], [97.074158, 28693.638672], [97.101357, 9496.053711], [105.070221, 72762.84375], [106.049896, 13019.708984], [107.085777, 52283.996094], [109.101227, 40303.816406], [117.069923, 23363.121094], [118.064728, 6570.157715], [119.085663, 43387.957031], [121.101547, 34154.25], [123.116783, 21655.433594], [128.10675, 5778.677246], [129.070145, 7962.170898], [131.085388, 56205.78125], [133.100937, 79233.421875], [135.116425, 23675.761719], [137.132202, 8699.640625], [143.085114, 16916.078125], [145.101135, 52459.789062], [145.133301, 8213.954102], [147.116409, 68715.179688], [148.060211, 60556.574219], [149.132202, 69673.703125], [157.101044, 19950.753906], [159.116699, 68758.3125], [161.132202, 59523.8125], [163.147873, 24325.789062], [165.162979, 11446.100586], [171.116516, 14873.509766], [172.122879, 6023.675293], [173.131897, 78024.015625], [175.147339, 26135.892578], [177.16301, 8656.027344], [185.131943, 18997.794922], [187.148148, 53512.792969], [189.163773, 15569.425781], [199.148087, 23356.640625], [200.155716, 13407.625977], [201.163788, 27112.941406], [203.179794, 12944.393555], [213.163132, 55940.019531], [214.172043, 6903.538574], [215.178436, 25738.927734], [221.106506, 19884.693359], [222.109482, 18671.957031], [227.178726, 46746.625], [241.192322, 7160.945801], [257.225891, 33704.339844], [283.208771, 11873.003906], [283.241272, 323268.875], [283.274261, 7563.628418], [315.268097, 14513.40625], [329.26413, 20023.792969], [342.16806, 15441.325195], [462.224548, 34156.402344], [462.319489, 93577.28125], [462.412994, 54678.398438], [467.509186, 5594.839844], [470.638947, 5463.683105]], "ms2_explained_intensity": 0.8488}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.320000", "EXACTMASS": "461.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43NO5/c1-16(28-23(25(32)33)5-4-6-24(30)31)20-9-10-21-19-8-7-17-15-18(29)11-13-26(17,2)22(19)12-14-27(20,21)3/h16-17,19-23,28H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426730", "EXTRACTSCAN": "1344", "SCANS": "233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "233", "INCHIAUX": "JRIHQOWMYYCGRJ-CJEYYUGESA-N", "FORMULA": "C27H43NO5", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-3720900000-101d8acb0df72dbbdb21"}, "peaks": [[50.992241, 3836.41748], [51.36869, 8572.642578], [51.649391, 3781.199951], [53.896141, 4154.690918], [62.733219, 4176.725098], [79.307091, 4839.080566], [81.070053, 7233.085449], [88.039467, 7467.376465], [89.507446, 4710.814941], [92.552917, 20126.183594], [93.070099, 10565.526367], [95.085793, 11115.12793], [105.070213, 11227.660156], [107.085899, 10610.085938], [119.085823, 9467.011719], [120.995483, 5228.126465], [121.101097, 14408.100586], [123.116966, 5363.789551], [131.085968, 11755.011719], [133.101013, 21140.994141], [135.11647, 8330.155273], [145.100571, 12513.925781], [147.116455, 18527.787109], [149.132416, 5960.025879], [151.816559, 4869.283691], [159.11647, 13582.857422], [161.131714, 8623.429688], [173.131958, 9924.193359], [177.16449, 7398.23584], [187.147308, 14315.399414], [213.164093, 12353.52832], [215.17923, 9456.859375], [227.177948, 8636.770508], [283.238678, 5153.154785], [297.255554, 16704.611328], [322.655365, 5406.6875], [341.007935, 5583.270996], [402.299408, 27597.509766], [462.254486, 6454.933105], [462.319244, 165070.859375], [462.398651, 27766.650391]], "ms2_explained_intensity": 0.5224}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "488.276000", "EXACTMASS": "487.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](COP(=O)(O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H42NO7P/c1-14(25-21(22(27)28)13-32-33(29,30)31)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t14?,15?,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426731", "EXTRACTSCAN": "1345", "SCANS": "234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "234", "FORMULA": "C24H42NO7P", "INCHIAUX": "UIGKGBOQMPEVGH-YLBKSXEHSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-5913200000-aa38c5e9d0d86bf7b40e"}, "peaks": [[54.25272, 32706.005859], [55.054958, 13398.626953], [61.79781, 9506.115234], [65.897301, 8627.998047], [67.054878, 31335.505859], [69.070488, 19761.648438], [70.029373, 19592.414062], [79.054497, 32573.021484], [81.070473, 186089.875], [83.085907, 36553.464844], [88.039787, 903715.0625], [88.044403, 12677.208008], [91.054497, 25206.386719], [92.548767, 31318.664062], [92.555153, 22521.882812], [93.07029, 90569.03125], [95.085922, 225045.796875], [97.101532, 15363.572266], [105.070213, 65345.390625], [107.085762, 144218.078125], [109.101387, 146877.578125], [111.117363, 9124.913086], [119.085548, 65064.59375], [120.080933, 29992.177734], [121.101143, 172766.265625], [123.116852, 78959.8125], [133.100876, 86810.664062], [135.116562, 188247.921875], [137.132523, 40063.117188], [140.010468, 10293.130859], [144.152283, 8782.47168], [145.101028, 15482.519531], [147.116867, 86399.515625], [149.132248, 277516.6875], [151.147629, 12768.679688], [159.116241, 22647.177734], [161.132309, 145960.890625], [163.147858, 149569.390625], [163.701752, 8408.397461], [173.13176, 10976.599609], [175.147781, 247949.875], [177.163452, 57238.398438], [186.015915, 597744.6875], [189.163452, 192879.28125], [200.289001, 8780.960938], [201.163376, 17204.966797], [203.179062, 119227.625], [210.127197, 43354.335938], [215.17926, 39055.476562], [217.194748, 17776.765625], [229.193863, 40667.539062], [243.209961, 9055.523438], [259.241547, 30521.146484], [285.256744, 310301.15625], [372.288513, 121010.398438], [390.299408, 924945.5], [470.265686, 204793.625], [485.730469, 9204.463867], [488.275757, 651422.0625], [488.381104, 12219.757812]], "ms2_explained_intensity": 0.8852}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "488.276000", "EXACTMASS": "487.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](COP(=O)(O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H42NO7P/c1-14(25-21(22(27)28)13-32-33(29,30)31)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t14?,15?,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426732", "EXTRACTSCAN": "1346", "SCANS": "235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "235", "FORMULA": "C24H42NO7P", "INCHIAUX": "UIGKGBOQMPEVGH-YLBKSXEHSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-5912300000-9aafdba5e51317e715a7"}, "peaks": [[52.958858, 5717.126465], [54.252762, 28482.535156], [55.055038, 12312.944336], [56.732121, 5570.478027], [60.045078, 15617.313477], [67.054871, 32346.123047], [69.070267, 9395.121094], [70.029259, 12897.367188], [76.127968, 5207.403809], [79.054764, 22205.748047], [81.066063, 9798.365234], [81.070427, 119858.242188], [83.08593, 29802.306641], [88.039757, 694688.75], [88.044296, 11762.975586], [91.054604, 21181.070312], [92.550789, 35605.089844], [93.070297, 63001.019531], [95.080307, 10599.480469], [95.085876, 132469.21875], [95.091507, 10994.5], [97.101593, 17163.25], [104.835793, 5567.095703], [105.069847, 41843.722656], [106.050262, 51866.117188], [107.085709, 98155.648438], [109.101387, 102897.546875], [117.393356, 6651.309082], [117.401787, 6218.274902], [119.085609, 41071.675781], [120.080994, 6884.663574], [121.101189, 118573.59375], [123.116959, 57016.773438], [123.474663, 5585.214844], [133.1008, 58998.480469], [135.116623, 136719.859375], [135.126282, 10329.182617], [137.13237, 26499.992188], [140.010452, 6784.493164], [146.391388, 5669.32373], [147.116272, 64464.003906], [149.132248, 190012.90625], [151.148346, 7533.882812], [159.115677, 7485.914551], [161.132095, 84419.351562], [163.147797, 98489.148438], [165.163742, 6570.018066], [173.132187, 10252.998047], [175.147766, 170644.390625], [177.163422, 43839.28125], [186.015839, 460370.125], [187.147797, 6526.584961], [189.163452, 129132.8125], [191.179916, 9051.094727], [196.112228, 12429.077148], [197.114868, 9568.822266], [201.163208, 11920.351562], [203.179184, 97254.0625], [215.179337, 22206.835938], [217.194702, 14491.050781], [229.195038, 26412.515625], [243.210907, 9738.192383], [259.24173, 23070.416016], [285.256683, 213836.96875], [372.289307, 13470.240234], [386.681793, 5959.306641], [390.299133, 617302.125], [408.310181, 196743.203125], [409.313721, 19616.738281], [470.270233, 14272.591797], [488.27594, 564175.0]], "ms2_explained_intensity": 0.8495}, {"metadata": {"COMPOUND_NAME": "Citrulline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "476.347000", "EXACTMASS": "475.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45N3O4/c1-16(31)20-8-9-21-19-7-6-17-15-18(30-23(24(32)33)5-4-14-29-25(28)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23,30H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t17?,18?,19-,20+,21-,22-,23-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426733", "EXTRACTSCAN": "1347", "SCANS": "236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "236", "INCHIAUX": "LDRJBXAPJYWIAV-DAYRYEKLSA-N", "FORMULA": "C27H45N3O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-056r-2910300000-07768e8b3d26ee235036"}, "peaks": [[52.40641, 4496.153809], [52.927132, 8100.80127], [56.08054, 4072.358643], [62.8545, 4000.817627], [70.065659, 11478.539062], [75.414833, 4114.016113], [81.070381, 8186.227539], [82.361748, 4780.871582], [83.350281, 4819.493164], [92.548409, 12117.211914], [92.554367, 14072.575195], [95.085678, 9719.199219], [105.070236, 9878.762695], [107.085953, 5690.833008], [109.101219, 8207.732422], [113.071121, 29089.916016], [114.055359, 5056.51709], [115.086617, 6584.728516], [119.085587, 7563.929688], [121.10112, 9531.539062], [133.100708, 13847.71875], [144.652466, 5080.041016], [147.116898, 17169.263672], [159.07605, 98439.453125], [159.116882, 16015.847656], [163.148285, 5753.450195], [173.132492, 13975.118164], [174.891541, 5547.547363], [175.148026, 8526.754883], [176.102386, 37067.347656], [187.14801, 5743.786133], [242.382523, 5645.706055], [283.241577, 31319.849609], [405.437408, 5402.200195], [459.318573, 13847.271484], [476.346161, 95462.679688]], "ms2_explained_intensity": 0.6771}, {"metadata": {"COMPOUND_NAME": "Carnosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "527.358000", "EXACTMASS": "526.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H46N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,22-26,32H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,22-,23+,24-,25-,26?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426734", "EXTRACTSCAN": "1348", "SCANS": "237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "237", "INCHIAUX": "BMLFRHXJBSDAFA-YCSNGCKHSA-N", "FORMULA": "C30H46N4O4", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03gi-2970000000-64952b7b26d68b0c3811"}, "peaks": [[58.750408, 4204.53125], [71.359482, 5012.165039], [79.054688, 8247.130859], [80.657784, 5835.053711], [81.066063, 8097.160156], [81.070427, 88636.851562], [92.013123, 5448.830566], [92.551842, 24123.550781], [93.070473, 13145.754883], [95.085747, 13522.619141], [104.660538, 5329.146484], [105.070107, 16823.744141], [107.085609, 14891.266602], [109.101067, 6109.550293], [110.071426, 129846.53125], [110.90831, 5704.063477], [119.085442, 11766.817383], [121.10128, 13029.3125], [122.071152, 20563.964844], [129.903885, 5512.26123], [131.085281, 12981.020508], [133.101181, 11007.317383], [135.116821, 7802.591797], [138.066116, 9509.416016], [145.100998, 7581.070312], [147.116638, 23843.060547], [149.132294, 13404.270508], [152.081375, 12685.731445], [156.076584, 70943.320312], [159.116318, 17644.201172], [161.132233, 13645.52832], [164.081696, 26742.935547], [173.132278, 16569.759766], [175.148193, 6795.032715], [180.076492, 22431.253906], [181.107925, 22895.671875], [187.147919, 21520.933594], [198.087097, 18598.003906], [201.163254, 13836.874023], [203.178665, 8491.640625], [204.277893, 5767.863281], [208.111313, 14341.120117], [209.103897, 12572.702148], [210.0867, 82049.632812], [226.121735, 11515.87207], [227.113144, 191782.75], [283.241058, 120196.015625], [302.169373, 17697.277344], [509.34491, 15263.867188], [527.358276, 10094.814453]], "ms2_explained_intensity": 0.9361}, {"metadata": {"COMPOUND_NAME": "Carnosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "527.358000", "EXACTMASS": "526.352", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H46N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,22-26,32H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,22-,23+,24-,25-,26?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426735", "EXTRACTSCAN": "1349", "SCANS": "238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "238", "INCHIAUX": "BMLFRHXJBSDAFA-YCSNGCKHSA-N", "FORMULA": "C30H46N4O4", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01t9-1920030000-2705d4d06667e7e96aab"}, "peaks": [[50.116779, 4313.515137], [52.757931, 4330.066406], [54.196098, 4529.937012], [58.595058, 8205.395508], [64.085068, 4507.283691], [81.070183, 8410.525391], [84.15387, 5745.117188], [92.549942, 17507.140625], [95.085907, 9074.508789], [98.612106, 5525.365723], [105.070084, 10548.118164], [110.071411, 115618.742188], [110.078537, 8531.181641], [119.085876, 7548.898438], [122.071037, 9620.540039], [123.116524, 7350.064453], [131.085327, 10955.246094], [131.402161, 5251.488281], [133.101105, 18244.744141], [136.923706, 6244.833496], [145.101715, 8016.083984], [146.78067, 4945.844727], [147.116623, 15128.8125], [149.132401, 9420.323242], [151.111404, 5879.250488], [152.081818, 23758.638672], [156.07634, 64893.332031], [159.116806, 18000.375], [161.132233, 11695.334961], [163.148651, 5823.969727], [164.08168, 20473.050781], [173.132355, 13011.333984], [180.076508, 12038.974609], [181.108139, 10897.679688], [187.147385, 11433.580078], [198.0867, 66593.335938], [199.148087, 6870.188965], [210.087311, 45642.566406], [213.163239, 6459.76416], [227.113434, 48171.472656], [227.179764, 11692.157227], [251.684647, 5513.766602], [283.212433, 6817.088379], [283.241821, 31486.251953], [390.2995, 39836.691406], [476.147308, 5663.222656], [527.278503, 13118.84375], [527.358337, 190690.40625], [527.423889, 4292.60498]], "ms2_explained_intensity": 0.7039}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.367000", "EXACTMASS": "488.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C29H48N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20,22-26,30H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,22-,23+,24-,25-,26-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426736", "EXTRACTSCAN": "1350", "SCANS": "239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "239", "INCHIAUX": "IXDKTIYIWQTFTO-GMXAFZCOSA-N", "FORMULA": "C29H48N2O4", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][O][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0019-6930100000-dcfc6bbf0b9018bdf24b"}, "peaks": [[53.64222, 3497.846436], [55.44323, 4103.466309], [64.995583, 4435.308594], [67.054901, 6308.802734], [71.063507, 4773.898926], [80.867241, 5403.474609], [81.070412, 46987.597656], [84.081017, 14939.757812], [88.039787, 27647.761719], [91.054817, 6298.210449], [92.551903, 24020.580078], [93.069901, 7285.609375], [95.085701, 14530.476562], [99.986816, 6209.760254], [105.069946, 5205.443359], [107.085533, 13003.40625], [108.255432, 5334.866211], [108.521797, 5416.521484], [109.101646, 7145.137695], [109.617996, 5055.821777], [112.983337, 6016.081055], [119.085136, 6405.00293], [121.101311, 13599.043945], [129.102036, 13463.373047], [130.085907, 6295.137695], [133.101257, 11377.71582], [135.115707, 7359.916016], [137.129303, 6249.15332], [145.10083, 7252.492188], [147.116058, 15409.729492], [161.130768, 7835.631348], [173.132309, 6921.052734], [175.147614, 10351.005859], [186.016083, 28213.201172], [189.123032, 64897.011719], [189.162125, 5191.109375], [201.164459, 7193.387695], [222.463516, 5655.257812], [255.054031, 5220.507812], [283.241028, 74924.539062], [286.260437, 9704.271484], [301.251343, 8404.165039], [391.303131, 9646.288086], [489.28244, 12388.121094], [489.369415, 33311.796875]], "ms2_explained_intensity": 0.71}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "489.368000", "EXACTMASS": "488.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C29H48N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20,22-26,30H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,22-,23+,24-,25-,26-,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426737", "EXTRACTSCAN": "1351", "SCANS": "240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "240", "INCHIAUX": "IXDKTIYIWQTFTO-GMXAFZCOSA-N", "FORMULA": "C29H48N2O4", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][O][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0019-3941200000-f532098b9ddca8d885dd"}, "peaks": [[79.054497, 5788.710449], [81.070473, 79103.15625], [84.081169, 19983.828125], [85.48938, 4773.410156], [87.87368, 5883.666992], [88.039749, 72229.046875], [89.043091, 11003.775391], [92.549553, 24492.896484], [93.070129, 13770.455078], [95.085831, 22871.869141], [97.101044, 5726.961426], [105.06987, 10246.981445], [107.086067, 11536.348633], [107.126137, 5135.979492], [109.10141, 17684.429688], [119.08548, 12147.688477], [121.101357, 14793.072266], [123.116226, 6615.817871], [129.102356, 28384.097656], [130.086227, 6239.315918], [131.085052, 6687.567383], [133.100677, 15495.333008], [135.116623, 24613.615234], [136.119858, 6982.119629], [145.100708, 7535.63623], [147.115768, 21301.380859], [149.132141, 20546.404297], [150.135757, 6020.655273], [153.101456, 6022.260254], [159.115891, 14142.942383], [161.131973, 15196.892578], [163.14827, 12359.479492], [169.253906, 5439.189453], [171.114243, 6867.195801], [173.132263, 19401.666016], [175.147903, 20702.976562], [176.151825, 7024.040527], [185.132507, 6630.575684], [186.015854, 80452.414062], [187.018585, 8551.516602], [187.147675, 22254.681641], [189.122925, 160435.09375], [189.163254, 21015.712891], [201.162308, 8604.713867], [203.178757, 10493.024414], [204.182068, 6458.012695], [215.178864, 7530.168945], [217.195221, 6866.205566], [227.178101, 11000.675781], [283.241211, 216756.515625], [286.259369, 25551.310547], [301.251129, 16488.011719], [334.030792, 6782.909668], [391.302551, 71273.726562], [471.35495, 9157.8125], [485.953461, 5448.529297], [489.171906, 7623.974609], [489.278168, 126850.179688], [489.366669, 30151.505859], [638.508179, 5539.90625], [804.921387, 6640.380859], [934.261169, 6894.975098]], "ms2_explained_intensity": 0.7708}, {"metadata": {"COMPOUND_NAME": "phentermine_Pregnanolone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "452.388000", "EXACTMASS": "451.381", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)(C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H49NO/c1-21(32-29(2,3)20-22-9-7-6-8-10-22)26-13-14-27-25-12-11-23-19-24(33)15-17-30(23,4)28(25)16-18-31(26,27)5/h6-10,21,23-28,32-33H,11-20H2,1-5H3/t21?,23?,24-,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426738", "EXTRACTSCAN": "1352", "SCANS": "241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "241", "FORMULA": "C31H49NO", "INCHIAUX": "WBVLIPNMZCCLQA-XLJLFNNESA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udi-3500900000-7097f7020bb9f9627dfb"}, "peaks": [[50.265171, 21443.875], [57.398609, 4297.664551], [67.054626, 6720.080566], [69.070427, 8378.25], [79.054893, 8376.19043], [81.070312, 20332.515625], [86.204552, 4551.486328], [91.05439, 9787.320312], [92.551163, 35534.617188], [93.070236, 14453.928711], [95.085732, 18574.173828], [99.978157, 4474.886719], [105.070122, 83716.945312], [107.085632, 17212.259766], [109.101402, 20286.984375], [116.136841, 5585.225098], [119.08596, 8338.518555], [121.03994, 7188.874023], [121.101196, 19895.164062], [122.096573, 14245.1875], [123.116364, 11938.245117], [131.085892, 5784.060547], [133.101288, 16784.835938], [135.116776, 20054.037109], [147.116241, 14173.251953], [149.132202, 7656.661621], [159.116821, 7518.188965], [161.131973, 14774.207031], [175.14798, 9058.549805], [191.178986, 5868.416504], [193.946579, 5315.899414], [203.178772, 7118.422852], [215.179443, 7590.476074], [237.902481, 5348.635254], [452.333038, 15944.238281], [452.387482, 434245.1875], [452.451965, 10827.501953]], "ms2_explained_intensity": 0.4057}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO3/c1-18(29)22-10-11-23-21-9-8-19-17-20(28-16-6-4-5-7-25(30)31)12-14-26(19,2)24(21)13-15-27(22,23)3/h19-24,28H,4-17H2,1-3H3,(H,30,31)/t19?,20?,21-,22+,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426739", "EXTRACTSCAN": "1353", "SCANS": "242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "242", "INCHIAUX": "LWWSWIBYUNXFDC-FTUTWDKZSA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-4930100000-c6155cd9b100236e4d9f"}, "peaks": [[55.076511, 4300.154785], [59.145618, 4260.045898], [67.054878, 7089.582031], [72.775131, 4817.796387], [79.054604, 12276.302734], [81.066643, 4869.791992], [81.070473, 48107.605469], [92.550591, 27186.607422], [93.070183, 12262.963867], [95.085808, 20747.015625], [97.101631, 5770.732422], [105.070038, 17054.859375], [107.085533, 19651.322266], [109.101273, 19703.541016], [111.467613, 4637.806641], [119.085953, 8932.474609], [120.080658, 13996.235352], [121.101189, 11666.895508], [123.117073, 7200.054688], [132.10144, 14060.416016], [133.101105, 13605.607422], [135.11647, 21440.119141], [137.13298, 5928.163574], [145.100006, 5627.131836], [147.116913, 23357.615234], [148.060547, 7563.827148], [148.07579, 8312.831055], [149.079163, 5328.769531], [149.13205, 10094.454102], [159.116409, 6951.690918], [161.132004, 13275.621094], [163.148285, 5551.505371], [173.132629, 8709.868164], [175.147446, 12277.188477], [187.148132, 13772.291992], [189.163666, 9495.824219], [201.163879, 11101.333008], [203.178482, 7011.496094], [215.178436, 8226.006836], [240.447891, 5772.438477], [283.241455, 81619.96875], [285.256256, 12656.003906], [432.34433, 59992.035156]], "ms2_explained_intensity": 0.7944}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO3/c1-18(29)22-10-11-23-21-9-8-19-17-20(28-16-6-4-5-7-25(30)31)12-14-26(19,2)24(21)13-15-27(22,23)3/h19-24,28H,4-17H2,1-3H3,(H,30,31)/t19?,20?,21-,22+,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426740", "EXTRACTSCAN": "1354", "SCANS": "243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "243", "INCHIAUX": "LWWSWIBYUNXFDC-FTUTWDKZSA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-2920600000-73476222c4683cc512f4"}, "peaks": [[55.73439, 4283.90332], [64.074669, 4170.86377], [67.054916, 4770.818359], [76.897652, 4781.836914], [78.496384, 4600.980957], [79.055008, 7771.263672], [79.059929, 4079.316162], [81.070221, 16848.107422], [86.097031, 14342.645508], [87.100342, 5146.934082], [92.55249, 24906.597656], [93.070053, 10866.473633], [94.270233, 5223.217773], [95.085777, 20577.113281], [105.070023, 21246.103516], [107.085747, 15325.402344], [109.101471, 9274.388672], [114.091339, 23184.033203], [119.085564, 13998.564453], [121.101486, 14848.359375], [131.085388, 14521.310547], [132.101746, 57872.183594], [133.100708, 27313.253906], [135.116531, 7916.015625], [143.085297, 6719.10498], [145.100708, 19790.433594], [147.116791, 29851.933594], [149.131729, 9166.81543], [157.101608, 11781.665039], [159.116638, 35202.964844], [161.132812, 14158.314453], [163.147705, 7834.165039], [173.131989, 25484.773438], [175.148621, 11236.467773], [175.858307, 5683.973633], [185.133102, 7018.411133], [187.148331, 17666.808594], [189.162933, 7232.428223], [199.14856, 8905.726562], [201.163803, 5868.945801], [213.163712, 14576.366211], [215.180893, 9483.59668], [227.179642, 26194.130859], [283.241241, 60381.804688], [415.374664, 7471.943848], [432.346832, 286141.09375], [432.400787, 24046.806641], [453.597412, 5469.649902]], "ms2_explained_intensity": 0.6074}, {"metadata": {"COMPOUND_NAME": "Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.374000", "EXACTMASS": "540.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H48N4O4/c1-19(36)24-7-8-25-23-6-5-20-15-21(9-12-30(20,2)26(23)10-13-31(24,25)3)33-14-11-28(37)34-27(29(38)39)16-22-17-32-18-35(22)4/h17-18,20-21,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t20?,21?,23-,24+,25-,26-,27-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426741", "EXTRACTSCAN": "1355", "SCANS": "244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "244", "INCHIAUX": "MPQBZHAZRDNIRS-MIUGQNNFSA-N", "FORMULA": "C31H48N4O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0006-1590040000-89e94e31dc7edfe72fc7"}, "peaks": [[81.070396, 48469.199219], [89.137733, 6013.123047], [92.550919, 31166.480469], [95.060509, 7727.997559], [95.085777, 15978.924805], [97.07666, 6730.30957], [97.800613, 4896.935059], [102.25853, 5284.414551], [105.069977, 8986.951172], [107.085648, 6934.836426], [109.076233, 53249.09375], [109.101067, 10108.161133], [110.071243, 21029.201172], [121.100983, 7088.395996], [126.102226, 22986.869141], [133.100616, 9418.107422], [135.116486, 9758.462891], [140.467087, 5550.852539], [145.100296, 7585.699219], [147.11676, 13703.553711], [150.102982, 9111.871094], [152.08139, 16085.131836], [153.065521, 13092.754883], [156.076309, 13771.30957], [161.132126, 12939.106445], [163.147736, 8623.170898], [168.11293, 8300.949219], [170.091827, 62988.667969], [173.131912, 12297.492188], [175.147476, 11891.550781], [179.12738, 6704.200195], [180.112396, 10924.124023], [183.268661, 5697.875], [187.14769, 17295.017578], [189.163879, 9241.362305], [197.138779, 20412.197266], [198.08699, 12987.026367], [201.164139, 8392.823242], [212.102356, 76304.46875], [224.1017, 31176.521484], [241.103561, 11961.072266], [241.128769, 460859.4375], [258.966431, 5708.467285], [283.241974, 85594.335938], [294.496338, 7018.803223], [301.25293, 7393.71582], [369.844604, 6982.654297], [404.315613, 11330.030273], [523.363831, 8585.380859], [541.372009, 325477.21875], [719.149475, 6611.414551], [877.879089, 7970.60791]], "ms2_explained_intensity": 0.7412}, {"metadata": {"COMPOUND_NAME": "Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.374000", "EXACTMASS": "540.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H48N4O4/c1-19(36)24-7-8-25-23-6-5-20-15-21(9-12-30(20,2)26(23)10-13-31(24,25)3)33-14-11-28(37)34-27(29(38)39)16-22-17-32-18-35(22)4/h17-18,20-21,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t20?,21?,23-,24+,25-,26-,27-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426742", "EXTRACTSCAN": "1356", "SCANS": "245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "245", "INCHIAUX": "MPQBZHAZRDNIRS-MIUGQNNFSA-N", "FORMULA": "C31H48N4O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0006-2860190000-bd443020591116edce7e"}, "peaks": [[75.866379, 5518.430176], [81.070267, 11974.743164], [81.849716, 4515.851562], [88.63678, 6054.883789], [92.548523, 10225.458008], [92.55442, 13129.330078], [95.085411, 7037.550781], [105.069962, 7129.770996], [107.085487, 5576.489746], [109.076027, 15918.880859], [110.07151, 53071.617188], [110.496094, 4837.071289], [115.686737, 5910.024902], [126.102348, 6336.992676], [144.82309, 6856.221191], [145.10083, 6847.283691], [147.11702, 5630.331543], [149.131699, 7863.138672], [152.081543, 18192.878906], [153.066254, 6577.38623], [156.07663, 23097.666016], [160.03891, 15953.170898], [164.080872, 6770.80127], [170.092285, 16011.933594], [180.076721, 7490.104004], [192.584412, 6648.498047], [198.085968, 28454.302734], [210.086594, 21986.404297], [212.102478, 9967.506836], [224.102951, 8193.863281], [227.113419, 14690.168945], [241.128799, 114307.296875], [257.732819, 6251.628418], [283.240997, 21891.025391], [404.315063, 19442.712891], [411.02179, 6314.374512], [455.068909, 6107.550293], [460.998718, 6510.425781], [523.363342, 33960.851562], [541.372009, 221527.15625], [719.170532, 10903.754883], [1063.243042, 7279.033203]], "ms2_explained_intensity": 0.6158}, {"metadata": {"COMPOUND_NAME": "Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.374000", "EXACTMASS": "540.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H48N4O4/c1-19(36)24-7-8-25-23-6-5-20-15-21(9-12-30(20,2)26(23)10-13-31(24,25)3)33-14-11-28(37)34-27(29(38)39)16-22-17-32-18-35(22)4/h17-18,20-21,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t20?,21?,23-,24+,25-,26-,27-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426743", "EXTRACTSCAN": "1357", "SCANS": "246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "246", "INCHIAUX": "MPQBZHAZRDNIRS-MIUGQNNFSA-N", "FORMULA": "C31H48N4O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0006-2790040000-fe3bb41f21a3431ad90a"}, "peaks": [[53.10825, 4387.188965], [56.19096, 4226.503906], [59.087971, 4306.404297], [59.905819, 5388.239258], [66.862251, 4870.205078], [81.070297, 12240.136719], [91.766037, 5384.63623], [92.549721, 17718.892578], [95.085632, 8209.443359], [102.079369, 5972.587402], [105.070198, 12450.549805], [107.08567, 8949.05957], [109.076263, 35281.0625], [111.1036, 6511.63916], [119.085197, 6465.232422], [126.102791, 9128.421875], [133.09137, 5530.518066], [133.101288, 9130.331055], [145.100586, 5588.504395], [147.116486, 10038.066406], [159.117203, 10299.648438], [168.113083, 9103.273438], [170.092529, 32814.777344], [173.132187, 9982.796875], [175.148041, 8406.842773], [187.147827, 5734.859863], [212.102203, 33751.28125], [224.103058, 12246.070312], [227.179169, 15400.612305], [241.128815, 139918.703125], [271.515076, 5735.645508], [283.242126, 12244.96875], [351.303955, 7029.184082], [378.568604, 6678.128418], [399.829498, 6026.895996], [541.373169, 115607.34375]], "ms2_explained_intensity": 0.6967}, {"metadata": {"COMPOUND_NAME": "Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "541.374000", "EXACTMASS": "540.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H48N4O4/c1-19(36)24-7-8-25-23-6-5-20-15-21(9-12-30(20,2)26(23)10-13-31(24,25)3)33-14-11-28(37)34-27(29(38)39)16-22-17-32-18-35(22)4/h17-18,20-21,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t20?,21?,23-,24+,25-,26-,27-,30-,31+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426744", "EXTRACTSCAN": "1358", "SCANS": "247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "247", "INCHIAUX": "MPQBZHAZRDNIRS-MIUGQNNFSA-N", "FORMULA": "C31H48N4O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-01ox-0910250000-407b9b1af817c2c0347a"}, "peaks": [[76.714363, 5972.716797], [81.070351, 12312.0], [87.277611, 6126.613281], [92.549583, 25858.662109], [110.071487, 152898.78125], [121.101013, 8486.341797], [133.100342, 8788.567383], [135.117035, 9953.478516], [149.132233, 11001.232422], [152.081635, 56940.878906], [156.076538, 70628.65625], [161.132736, 10724.053711], [163.130661, 5633.325195], [163.147736, 6649.100586], [164.091263, 20960.203125], [170.092636, 9572.198242], [180.076172, 28068.232422], [198.086838, 95577.0], [210.08757, 27428.236328], [222.133301, 6969.206543], [241.128113, 26906.162109], [272.420837, 5811.217285], [283.242065, 12838.581055], [332.293915, 8161.394531], [404.315308, 85193.570312], [466.35257, 73761.335938], [495.792664, 6066.06543], [541.361389, 269492.71875], [541.435303, 32314.439453], [570.879578, 7100.89209], [646.687378, 7591.808594], [961.492981, 6501.687012]], "ms2_explained_intensity": 0.6678}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.339000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(31)24-11-12-25-23-10-9-21-17-22(30-18-27(32)20-7-5-4-6-8-20)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,21-27,30,32H,9-18H2,1-3H3/t21?,22?,23-,24+,25-,26-,27?,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426745", "EXTRACTSCAN": "1359", "SCANS": "248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "248", "INCHIAUX": "ZEOJOGDRAYTBAW-SGLGGEIRSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000i-1400900000-3aee4484ae705faea263"}, "peaks": [[64.805923, 11625.748047], [67.054878, 63916.0], [67.454048, 10039.921875], [69.070633, 67868.546875], [79.054871, 85845.15625], [81.070419, 259697.234375], [83.086227, 59495.371094], [85.933258, 12058.962891], [89.02652, 11670.995117], [91.054626, 74609.945312], [92.551224, 66004.53125], [93.070229, 192022.296875], [94.180061, 10815.703125], [95.049362, 11545.441406], [95.085876, 303439.25], [97.101486, 44956.0], [105.070107, 1190444.875], [105.075783, 10334.917969], [107.078362, 13500.486328], [107.085678, 373839.875], [109.101311, 305222.8125], [109.2164, 12093.771484], [109.591042, 25734.208984], [111.080933, 13632.426758], [117.069656, 18767.644531], [119.085571, 151921.296875], [120.080757, 80234.390625], [121.039589, 183992.84375], [121.093193, 23361.119141], [121.101189, 307965.5625], [122.09642, 303085.09375], [123.11676, 177902.796875], [131.085449, 64552.644531], [133.100998, 237632.046875], [135.116684, 383038.53125], [137.057938, 20468.662109], [137.132233, 80421.742188], [138.065903, 277559.0625], [145.10112, 94890.757812], [147.105316, 24878.324219], [147.116516, 305829.15625], [149.132065, 226462.1875], [151.111572, 21459.701172], [151.148178, 18507.296875], [159.116547, 115430.28125], [161.132141, 229184.703125], [163.147644, 101470.96875], [173.132065, 86548.875], [175.147675, 102228.226562], [177.164047, 58679.566406], [179.040253, 13543.49707], [187.147644, 92264.4375], [189.163254, 121713.453125], [191.178879, 81157.960938], [194.286896, 12792.526367], [199.148087, 17032.623047], [201.163269, 96335.851562], [203.179642, 95200.6875], [205.194931, 51535.171875], [209.715073, 11817.726562], [215.179382, 90756.210938], [217.195282, 66527.03125], [227.17926, 21552.443359], [229.19574, 40888.253906], [243.210159, 33624.792969], [257.226105, 24483.617188], [283.241272, 184332.71875], [299.272064, 106166.625], [301.252228, 20178.660156], [438.315002, 567671.0625], [438.371521, 10722850.0], [438.497375, 67760.070312], [610.386902, 15175.732422], [719.262939, 16315.657227]], "ms2_explained_intensity": 0.3757}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.336000", "EXACTMASS": "437.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H43NO2/c1-19(31)24-11-12-25-23-10-9-21-17-22(30-18-27(32)20-7-5-4-6-8-20)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,21-27,30,32H,9-18H2,1-3H3/t21?,22?,23-,24+,25-,26-,27?,28-,29+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426746", "EXTRACTSCAN": "1360", "SCANS": "249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "249", "INCHIAUX": "ZEOJOGDRAYTBAW-SGLGGEIRSA-N", "FORMULA": "C29H43NO2", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0079-1920400000-ab27b082614f50405111"}, "peaks": [[50.280891, 6423.478027], [67.054863, 14145.510742], [69.070389, 17377.289062], [71.589127, 6683.395508], [77.03952, 6630.227051], [79.054649, 21895.0625], [81.070412, 51304.339844], [83.497421, 8461.134766], [91.054642, 32598.095703], [92.550583, 42396.023438], [93.070129, 55236.359375], [95.085983, 71881.554688], [97.101547, 6713.182129], [103.054428, 25226.257812], [105.070213, 74290.695312], [107.085678, 82984.601562], [109.101257, 45531.84375], [117.070137, 21768.097656], [119.085701, 79650.0], [120.080803, 583272.1875], [121.101273, 75958.742188], [123.116821, 22991.697266], [129.070007, 9572.640625], [131.085342, 66711.703125], [133.101105, 123299.554688], [135.116348, 44786.292969], [137.095901, 12923.036133], [137.132431, 10299.529297], [138.091339, 78886.304688], [143.085403, 24198.445312], [144.092834, 9272.59082], [145.101105, 78981.007812], [147.116531, 137809.34375], [148.111572, 8316.521484], [149.095825, 11282.166016], [149.132126, 64144.664062], [151.111954, 17237.095703], [157.100998, 27943.265625], [159.116394, 139254.203125], [161.132019, 78590.140625], [163.147568, 49364.136719], [171.116516, 23954.248047], [172.12413, 7830.096191], [173.132202, 128563.289062], [175.14801, 46051.921875], [176.255173, 7672.347168], [177.162582, 10341.058594], [182.681274, 7560.110352], [185.13237, 36469.273438], [186.140335, 7996.467773], [187.147491, 70646.835938], [189.163223, 22407.365234], [199.147202, 44508.613281], [200.155624, 28243.966797], [201.162857, 41100.96875], [203.17923, 25655.1875], [213.163208, 67589.210938], [215.179062, 25502.582031], [227.178589, 83291.304688], [257.226868, 8546.710938], [283.209198, 9316.297852], [283.241302, 258595.109375], [301.252106, 9785.18457], [420.325104, 74025.03125], [438.335632, 1038007.4375]], "ms2_explained_intensity": 0.7442}, {"metadata": {"COMPOUND_NAME": "Amphetamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.357000", "EXACTMASS": "435.35", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO/c1-20(18-22-8-6-5-7-9-22)31-24-14-16-29(3)23(19-24)10-11-25-27-13-12-26(21(2)32)30(27,4)17-15-28(25)29/h5-9,20,23-28,31H,10-19H2,1-4H3/t20?,23?,24?,25-,26+,27-,28-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426747", "EXTRACTSCAN": "1361", "SCANS": "250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "250", "INCHIAUX": "XISVRQZKVYCJBF-JUTAGZEUSA-N", "FORMULA": "C30H45NO", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000i-0400900000-77d5b352dbfaccb7f5c4"}, "peaks": [[63.47686, 4321.278809], [67.054787, 15053.958984], [69.070389, 15751.697266], [76.040787, 6308.196289], [79.054588, 21828.087891], [81.070488, 52212.625], [83.086143, 8680.942383], [83.47023, 5234.290039], [89.464317, 5729.09668], [91.054543, 24302.867188], [92.549988, 28906.568359], [93.070358, 34777.148438], [95.085907, 72706.117188], [97.101624, 12415.989258], [99.092003, 5099.413574], [105.070152, 367195.28125], [105.07576, 4662.299316], [107.085716, 60329.09375], [108.868271, 5784.564453], [109.087486, 15190.264648], [109.101341, 36809.320312], [117.069794, 18785.167969], [119.085648, 41142.378906], [120.080566, 5469.291016], [121.101059, 57452.652344], [122.096474, 85867.148438], [123.080437, 6875.101074], [123.117088, 34203.398438], [131.085342, 53149.488281], [133.101074, 76363.125], [135.116547, 53731.871094], [137.132294, 10510.910156], [143.085464, 18530.335938], [145.101105, 57344.058594], [147.116577, 118694.976562], [149.095886, 12072.398438], [149.132416, 13343.701172], [157.100494, 28841.173828], [159.116562, 87432.046875], [161.132202, 48945.972656], [163.14769, 12012.450195], [171.11673, 16162.806641], [173.132263, 60461.644531], [175.147308, 15108.785156], [177.163239, 13737.818359], [185.132462, 24737.53125], [187.147842, 47109.644531], [189.163589, 15065.855469], [199.147873, 43749.339844], [200.15509, 14553.642578], [201.163666, 19686.826172], [213.163666, 57455.171875], [215.178864, 22552.234375], [227.177795, 33219.390625], [241.194122, 15211.633789], [255.209595, 9448.271484], [297.256927, 55356.488281], [436.231842, 20544.210938], [436.260986, 9088.285156], [436.356476, 2888984.25], [436.479919, 21289.289062], [570.285156, 5866.220703], [719.177612, 11347.381836], [811.89093, 8376.44043]], "ms2_explained_intensity": 0.3994}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO3/c1-18(28-16-6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-17-20(29)12-14-26(19,2)24(21)13-15-27(22,23)3/h18-19,21-24,28H,4-17H2,1-3H3,(H,30,31)/t18?,19?,21-,22+,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426748", "EXTRACTSCAN": "1362", "SCANS": "251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "251", "INCHIAUX": "PKYPYQYSAIOGHR-UTBXDBHOSA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-4930100000-c6155cd9b100236e4d9f"}, "peaks": [[55.076511, 4300.154785], [59.145618, 4260.045898], [67.054878, 7089.582031], [72.775131, 4817.796387], [79.054604, 12276.302734], [81.066643, 4869.791992], [81.070473, 48107.605469], [92.550591, 27186.607422], [93.070183, 12262.963867], [95.085808, 20747.015625], [97.101631, 5770.732422], [105.070038, 17054.859375], [107.085533, 19651.322266], [109.101273, 19703.541016], [111.467613, 4637.806641], [119.085953, 8932.474609], [120.080658, 13996.235352], [121.101189, 11666.895508], [123.117073, 7200.054688], [132.10144, 14060.416016], [133.101105, 13605.607422], [135.11647, 21440.119141], [137.13298, 5928.163574], [145.100006, 5627.131836], [147.116913, 23357.615234], [148.060547, 7563.827148], [148.07579, 8312.831055], [149.079163, 5328.769531], [149.13205, 10094.454102], [159.116409, 6951.690918], [161.132004, 13275.621094], [163.148285, 5551.505371], [173.132629, 8709.868164], [175.147446, 12277.188477], [187.148132, 13772.291992], [189.163666, 9495.824219], [201.163879, 11101.333008], [203.178482, 7011.496094], [215.178436, 8226.006836], [240.447891, 5772.438477], [283.241455, 81619.96875], [285.256256, 12656.003906], [432.34433, 59992.035156]], "ms2_explained_intensity": 0.7944}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO3/c1-18(28-16-6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-17-20(29)12-14-26(19,2)24(21)13-15-27(22,23)3/h18-19,21-24,28H,4-17H2,1-3H3,(H,30,31)/t18?,19?,21-,22+,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426749", "EXTRACTSCAN": "1363", "SCANS": "252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "252", "INCHIAUX": "PKYPYQYSAIOGHR-UTBXDBHOSA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-2920600000-73476222c4683cc512f4"}, "peaks": [[55.73439, 4283.90332], [64.074669, 4170.86377], [67.054916, 4770.818359], [76.897652, 4781.836914], [78.496384, 4600.980957], [79.055008, 7771.263672], [79.059929, 4079.316162], [81.070221, 16848.107422], [86.097031, 14342.645508], [87.100342, 5146.934082], [92.55249, 24906.597656], [93.070053, 10866.473633], [94.270233, 5223.217773], [95.085777, 20577.113281], [105.070023, 21246.103516], [107.085747, 15325.402344], [109.101471, 9274.388672], [114.091339, 23184.033203], [119.085564, 13998.564453], [121.101486, 14848.359375], [131.085388, 14521.310547], [132.101746, 57872.183594], [133.100708, 27313.253906], [135.116531, 7916.015625], [143.085297, 6719.10498], [145.100708, 19790.433594], [147.116791, 29851.933594], [149.131729, 9166.81543], [157.101608, 11781.665039], [159.116638, 35202.964844], [161.132812, 14158.314453], [163.147705, 7834.165039], [173.131989, 25484.773438], [175.148621, 11236.467773], [175.858307, 5683.973633], [185.133102, 7018.411133], [187.148331, 17666.808594], [189.162933, 7232.428223], [199.14856, 8905.726562], [201.163803, 5868.945801], [213.163712, 14576.366211], [215.180893, 9483.59668], [227.179642, 26194.130859], [283.241241, 60381.804688], [415.374664, 7471.943848], [432.346832, 286141.09375], [432.400787, 24046.806641], [453.597412, 5469.649902]], "ms2_explained_intensity": 0.6074}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "448.306000", "EXACTMASS": "447.298", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H41NO5/c1-15(27-23(24(30)31)14-32-16(2)28)20-7-8-21-19-6-5-17-13-18(29)9-11-25(17,3)22(19)10-12-26(20,21)4/h15,17,19-23,27H,5-14H2,1-4H3,(H,30,31)/t15?,17?,19-,20+,21-,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426750", "EXTRACTSCAN": "1364", "SCANS": "253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "253", "INCHIAUX": "RRBQPYVULMBTGZ-NSIGIVSKSA-N", "FORMULA": "C26H41NO5", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-1400900000-ad67b422cac5366b52e5"}, "peaks": [[67.054871, 13994.420898], [68.687012, 4887.535645], [72.045097, 13861.826172], [79.054329, 5728.509766], [81.070473, 39142.183594], [82.073578, 6870.717285], [83.086029, 15915.598633], [86.096977, 79529.945312], [87.100227, 21506.814453], [92.551018, 36447.65625], [93.070297, 28485.896484], [94.073578, 6229.500977], [95.085869, 57650.128906], [96.089127, 17010.396484], [105.070236, 18994.703125], [107.085823, 36084.367188], [108.089363, 10190.871094], [108.792061, 5542.840332], [109.101227, 33379.023438], [110.104492, 12652.466797], [112.097397, 15099.508789], [119.085564, 25953.263672], [121.101196, 52058.253906], [122.1045, 16161.647461], [123.116524, 15149.967773], [124.120911, 6647.762207], [128.106842, 186585.390625], [129.110458, 61063.980469], [131.085571, 8783.508789], [133.100708, 29793.501953], [135.116745, 42296.035156], [136.120056, 17129.791016], [137.131989, 6628.226074], [141.296509, 6370.666992], [145.100983, 16563.490234], [145.133316, 330657.375], [146.13707, 106451.648438], [147.116394, 38271.007812], [148.06044, 13080.651367], [148.120132, 9003.628906], [149.132217, 43740.726562], [150.135773, 25350.568359], [159.11676, 27769.103516], [161.131882, 38193.253906], [162.135559, 13904.358398], [163.147552, 28218.242188], [164.151733, 12376.922852], [173.131897, 27328.820312], [175.147629, 50876.019531], [176.151169, 26567.667969], [177.164032, 11323.039062], [178.167068, 6683.762207], [185.132416, 9837.15625], [187.147675, 15099.282227], [189.163712, 14854.998047], [190.167648, 17435.349609], [201.163635, 13667.079102], [203.180252, 17632.335938], [213.162872, 12564.412109], [213.956985, 7721.67334], [216.183075, 7774.459961], [229.195007, 6402.227051], [230.197586, 6830.912598], [278.772675, 5877.323242], [283.241577, 85209.046875], [286.261292, 15073.706055], [434.67337, 5853.595703], [448.233978, 8455.310547], [448.264709, 9356.682617], [448.29715, 49612.496094], [448.39679, 2876672.75], [464.265686, 6507.838379]], "ms2_explained_intensity": 0.2374}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.276000", "EXACTMASS": "499.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H42NO7P/c1-14(27)19-7-8-20-18-6-5-16-13-17(26-22(23(28)29)15(2)33-34(30,31)32)9-11-24(16,3)21(18)10-12-25(19,20)4/h15-22,26H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t15-,16?,17?,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426751", "EXTRACTSCAN": "1365", "SCANS": "254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "254", "INCHIAUX": "KYHSGZBCIAARJE-NUKMBYQPSA-N", "FORMULA": "C25H42NO7P", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0udi-1930100000-dd9af32c344613cac5ea"}, "peaks": [[52.678051, 4392.129883], [54.198631, 4952.344238], [55.1782, 4165.158691], [55.801449, 5135.400391], [56.050171, 25603.279297], [68.925087, 5498.290527], [69.165604, 4948.977051], [79.054657, 11754.261719], [81.070381, 42084.152344], [89.723183, 5047.463867], [91.054604, 14770.523438], [92.553192, 19132.396484], [93.070221, 34806.550781], [95.086021, 35302.65625], [102.048317, 11061.878906], [102.055206, 337539.1875], [102.060547, 7129.856445], [105.070282, 43417.757812], [107.085693, 39412.449219], [109.101639, 32807.59375], [117.070084, 10837.558594], [119.085442, 38291.875], [121.101173, 44084.632812], [123.116409, 11094.366211], [126.524193, 6745.785645], [131.085724, 29743.199219], [133.101044, 60860.851562], [134.095627, 5977.776367], [135.11644, 22502.416016], [143.085709, 12494.714844], [145.101181, 30862.955078], [147.116379, 65414.105469], [149.132172, 35818.289062], [151.11171, 8897.145508], [157.101151, 11538.344727], [159.116333, 71593.8125], [161.131851, 41632.324219], [163.147858, 27022.257812], [171.116531, 10156.191406], [173.132172, 57474.910156], [174.21077, 5779.899902], [175.147552, 25437.417969], [177.163666, 8089.317871], [185.132111, 11414.855469], [187.148376, 37660.1875], [189.161926, 10346.21875], [199.147583, 19666.279297], [200.015518, 4513.772949], [200.031387, 189026.109375], [200.155487, 9776.780273], [201.163513, 22439.433594], [203.179077, 9399.892578], [213.16272, 27649.771484], [214.834579, 6080.018066], [215.178665, 13228.548828], [218.170776, 5736.037598], [227.179153, 38602.683594], [239.434052, 6078.382324], [283.240997, 178528.125], [301.249725, 7227.650391], [402.299255, 193000.125], [402.348236, 4246.657227], [500.276245, 89656.296875], [500.381165, 7212.449219]], "ms2_explained_intensity": 0.8951}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.276000", "EXACTMASS": "499.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H42NO7P/c1-14(27)19-7-8-20-18-6-5-16-13-17(26-22(23(28)29)15(2)33-34(30,31)32)9-11-24(16,3)21(18)10-12-25(19,20)4/h15-22,26H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t15-,16?,17?,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426752", "EXTRACTSCAN": "1366", "SCANS": "255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "255", "INCHIAUX": "KYHSGZBCIAARJE-NUKMBYQPSA-N", "FORMULA": "C25H42NO7P", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0udi-2940420000-e4d568e9c0d4c43c1a80"}, "peaks": [[70.680107, 4575.436523], [72.968109, 4586.882324], [81.070251, 17314.728516], [82.216087, 4707.845703], [86.929092, 6216.691406], [88.039757, 33630.277344], [91.054688, 7727.077637], [92.553299, 21706.5], [93.070251, 7973.594727], [95.085709, 19161.808594], [102.055313, 40818.589844], [105.070007, 16857.205078], [107.085693, 15077.902344], [109.101517, 8442.576172], [121.076462, 4567.888184], [121.101509, 9028.041992], [121.415817, 5359.362305], [123.116753, 6253.492676], [131.085327, 13395.826172], [133.101059, 22962.623047], [135.116684, 8388.319336], [138.063034, 5584.420898], [145.101105, 13165.202148], [147.116577, 19210.75], [149.132248, 16891.53125], [151.07515, 15018.638672], [159.116684, 21064.59375], [161.132263, 18289.242188], [163.147919, 7501.18457], [173.132095, 18524.185547], [175.147476, 15367.198242], [180.101044, 7643.086426], [180.814774, 5281.863281], [185.133194, 7651.865234], [186.015976, 51891.4375], [187.147507, 21314.271484], [189.163712, 6689.132812], [200.031906, 24226.296875], [201.163101, 9361.850586], [203.180115, 7320.559082], [213.163528, 17041.816406], [226.046997, 8798.27832], [227.177872, 6738.259277], [238.426315, 5495.54248], [276.208282, 6792.871094], [277.209229, 10118.832031], [281.851959, 5703.074219], [283.241455, 69310.046875], [293.025238, 5900.753906], [297.256409, 12852.5625], [344.701965, 6784.682129], [370.607635, 5637.557129], [402.299622, 133632.5625], [482.264496, 23616.886719], [482.359772, 30285.96875], [500.275818, 94753.953125], [500.344177, 12296.291016], [500.377228, 9881.87793]], "ms2_explained_intensity": 0.765}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "440.351000", "EXACTMASS": "439.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H45NO2/c1-19(30-18-27(32)20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(31)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,19,21-27,30-32H,9-18H2,1-3H3/t19?,21?,22-,23+,24-,25+,26+,27?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426753", "EXTRACTSCAN": "1367", "SCANS": "256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "256", "FORMULA": "C29H45NO2", "INCHIAUX": "MIHSVMVQIKNTMS-YSKSWFTLSA-N", "SELFIES": "[C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00dl-1900700000-a0138717dcb8ae9c6ebb"}, "peaks": [[55.147541, 6085.756836], [58.68932, 6958.700195], [67.054863, 29760.771484], [69.070381, 12025.235352], [79.054802, 28567.611328], [81.070389, 101111.476562], [83.085953, 28749.314453], [91.054352, 16990.941406], [92.550537, 39451.566406], [93.070381, 77900.460938], [95.085899, 138370.953125], [97.101433, 8885.628906], [101.704643, 6458.330566], [103.054466, 37078.792969], [105.070107, 41557.605469], [107.085709, 95229.375], [109.101357, 75979.945312], [119.085541, 47979.867188], [120.080841, 905110.0], [120.087677, 15460.092773], [121.0401, 11852.925781], [121.064667, 16590.650391], [121.101288, 102459.890625], [123.116768, 45713.082031], [129.732178, 7715.810059], [133.101074, 52453.765625], [135.116653, 119038.085938], [137.131699, 10083.18457], [138.066025, 17058.3125], [138.091171, 27398.808594], [145.100937, 12149.314453], [147.11676, 57997.0625], [149.132187, 114059.804688], [156.004883, 6956.014648], [159.116318, 14936.181641], [161.132278, 58703.832031], [163.148071, 74952.023438], [173.131912, 12636.842773], [175.147736, 123122.242188], [177.164108, 38047.898438], [184.929535, 7683.075684], [189.163788, 77855.875], [191.17894, 7939.388184], [201.162659, 13895.734375], [203.179749, 35863.703125], [215.178894, 15731.838867], [229.194763, 19064.958984], [285.256927, 66594.4375], [330.828735, 7756.11084], [347.568665, 8590.499023], [395.740784, 8893.996094], [422.340759, 471912.59375], [440.351624, 1312219.625]], "ms2_explained_intensity": 0.6885}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "440.352000", "EXACTMASS": "439.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H45NO2/c1-19(30-18-27(32)20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(31)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,19,21-27,30-32H,9-18H2,1-3H3/t19?,21?,22-,23+,24-,25+,26+,27?,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426754", "EXTRACTSCAN": "1368", "SCANS": "257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "257", "FORMULA": "C29H45NO2", "INCHIAUX": "MIHSVMVQIKNTMS-YSKSWFTLSA-N", "SELFIES": "[C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-006x-1900800000-cace5c52d218e9b0ef1d"}, "peaks": [[55.055012, 249758.84375], [57.43779, 77564.375], [67.054832, 450371.46875], [69.070587, 200971.28125], [79.054771, 310447.6875], [81.070427, 1671620.875], [83.086014, 539081.75], [91.054657, 282719.4375], [92.547089, 162132.640625], [92.553467, 483935.875], [93.070297, 1157931.75], [95.085922, 2107021.0], [97.10173, 153438.5], [103.054527, 627975.375], [105.070442, 597167.8125], [107.085823, 1334039.25], [109.101227, 1254527.375], [118.065117, 96854.226562], [119.085564, 741350.5], [120.080856, 16272766.0], [121.101158, 1445740.25], [121.230911, 85423.289062], [123.116707, 860354.4375], [133.100983, 606516.0], [135.11676, 1590407.75], [137.132324, 319299.34375], [138.091202, 746664.6875], [147.116592, 944021.4375], [149.132385, 2323941.25], [161.132217, 1138084.125], [163.147812, 1233193.0], [173.132996, 130049.796875], [175.147766, 1961925.875], [177.16391, 535796.6875], [187.148911, 153444.875], [189.16333, 1383698.625], [197.251236, 102849.242188], [201.163101, 177999.28125], [203.17897, 739233.1875], [215.179367, 148053.390625], [229.194641, 242341.53125], [240.083008, 97291.554688], [259.243561, 107070.445312], [285.256927, 1025994.125], [290.95636, 102738.492188], [318.276428, 86716.0625], [393.245789, 105823.773438], [422.340881, 7290115.0], [440.226227, 157155.890625], [440.35144, 26729236.0]], "ms2_explained_intensity": 0.6515}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C30H45NO3/c1-19(32)24-8-9-25-23-7-6-21-18-22(11-14-29(21,2)26(23)12-15-30(24,25)3)31-16-13-20-5-10-27(33)28(17-20)34-4/h5,10,17,21-26,31,33H,6-9,11-16,18H2,1-4H3/t21?,22?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426755", "EXTRACTSCAN": "1369", "SCANS": "258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "258", "INCHIAUX": "QXWNFDZOSHEQKH-LPQGNTBISA-N", "FORMULA": "C30H45NO3", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][#C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-0gb9-1910300000-1fba224cf13d20db9d41"}, "peaks": [[52.038349, 27809.146484], [55.055, 5455.709473], [56.8731, 4668.107422], [63.842621, 5469.869141], [67.054909, 11400.845703], [69.070442, 7466.340332], [69.622307, 4206.772461], [79.054893, 9883.579102], [80.405037, 5660.114258], [81.070488, 32247.109375], [91.054619, 31309.007812], [92.548973, 21057.5625], [92.555367, 11375.130859], [93.070259, 43996.152344], [95.049271, 9145.360352], [95.085922, 43213.152344], [105.069946, 50727.722656], [107.085747, 41567.097656], [109.101311, 34609.925781], [117.070061, 13999.741211], [119.049217, 23104.949219], [119.085632, 41604.996094], [121.101257, 43860.125], [123.080856, 5595.712891], [123.116623, 15302.775391], [131.08551, 34791.332031], [133.101089, 65311.949219], [135.116409, 28063.167969], [136.0522, 6388.743652], [137.095261, 6113.447266], [143.085236, 11560.982422], [145.100861, 35470.492188], [147.116653, 74376.3125], [149.096161, 5495.383301], [149.13205, 32043.025391], [151.075073, 332979.03125], [151.087479, 10784.923828], [152.337311, 5442.132812], [157.100998, 21914.042969], [159.116638, 84880.109375], [161.132339, 59911.859375], [163.148071, 33523.328125], [168.10141, 75111.65625], [171.115875, 8648.28125], [173.132095, 78576.75], [175.147507, 25803.123047], [177.163605, 6544.490723], [185.132507, 24345.849609], [187.147583, 58294.890625], [189.163345, 7281.048828], [199.147522, 25325.498047], [200.155289, 13411.123047], [201.163208, 19744.185547], [203.179062, 14256.769531], [213.163651, 39180.71875], [215.178665, 10957.120117], [227.178268, 34777.238281], [257.842743, 6495.179688], [283.24173, 114761.203125], [352.591919, 6261.312012], [407.694855, 6669.666016], [441.6651, 6471.149414], [468.34613, 556504.4375], [468.416199, 6490.09375]], "ms2_explained_intensity": 0.7235}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C30H45NO3/c1-19(32)24-8-9-25-23-7-6-21-18-22(11-14-29(21,2)26(23)12-15-30(24,25)3)31-16-13-20-5-10-27(33)28(17-20)34-4/h5,10,17,21-26,31,33H,6-9,11-16,18H2,1-4H3/t21?,22?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426756", "EXTRACTSCAN": "1370", "SCANS": "259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "259", "INCHIAUX": "QXWNFDZOSHEQKH-LPQGNTBISA-N", "FORMULA": "C30H45NO3", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][#C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-001i-4950000000-8bd2b943c4461c02fe45"}, "peaks": [[55.05497, 4928.68457], [56.36599, 4732.796387], [61.809479, 4639.631348], [67.054871, 16417.578125], [75.064491, 4296.67627], [79.054619, 17080.117188], [80.300919, 5035.068848], [81.065536, 12472.063477], [81.070457, 392886.53125], [81.074593, 5442.640625], [81.075493, 9940.386719], [91.054428, 25876.507812], [92.548119, 17413.388672], [92.554482, 15739.299805], [93.070297, 52576.074219], [95.049637, 7216.993652], [95.085922, 63563.515625], [97.101639, 10172.862305], [105.070183, 55337.152344], [107.085808, 54682.667969], [109.101379, 44608.820312], [117.069977, 11790.845703], [119.049118, 22179.861328], [119.08551, 45386.109375], [120.080833, 17491.068359], [121.10141, 53979.925781], [123.11689, 20461.789062], [131.085449, 21777.128906], [133.100952, 51248.664062], [135.116745, 49392.304688], [141.46991, 4967.949219], [143.08548, 6838.952637], [145.101135, 43819.53125], [147.116531, 65445.660156], [149.132568, 53404.402344], [151.075165, 294002.28125], [151.087708, 9151.763672], [159.116608, 50755.6875], [161.132065, 63407.605469], [163.14772, 14692.929688], [168.101654, 82919.773438], [169.118759, 6199.634277], [173.131912, 48526.804688], [175.147751, 50521.769531], [185.131729, 7793.22168], [187.147919, 98387.203125], [189.163834, 46819.542969], [199.148071, 17359.556641], [201.163651, 42416.003906], [203.179108, 15827.176758], [213.163376, 20912.728516], [215.179138, 32568.703125], [217.194901, 19285.341797], [227.179001, 37928.640625], [241.19429, 13950.334961], [255.208481, 7067.04248], [257.225403, 17400.154297], [283.241455, 612337.8125], [301.251526, 38160.40625], [450.334564, 9178.800781], [468.345215, 69319.429688]], "ms2_explained_intensity": 0.9423}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C30H45NO3/c1-19(32)24-8-9-25-23-7-6-21-18-22(11-14-29(21,2)26(23)12-15-30(24,25)3)31-16-13-20-5-10-27(33)28(17-20)34-4/h5,10,17,21-26,31,33H,6-9,11-16,18H2,1-4H3/t21?,22?,23-,24+,25-,26-,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426757", "EXTRACTSCAN": "1371", "SCANS": "260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "260", "INCHIAUX": "QXWNFDZOSHEQKH-LPQGNTBISA-N", "FORMULA": "C30H45NO3", "SELFIES": "[C][O][C][=C][C][Branch2][Ring2][#C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-014i-1810900000-20573da97c6c0933131e"}, "peaks": [[75.751534, 4974.519531], [76.498627, 6669.049805], [79.054871, 9786.473633], [81.070427, 31844.191406], [91.055153, 7961.081543], [92.549347, 23202.685547], [93.070297, 15586.771484], [95.085983, 13679.095703], [95.206886, 4958.655273], [95.815018, 4785.833984], [100.735077, 5419.570801], [105.070213, 54927.148438], [107.085968, 27293.523438], [109.101158, 12140.479492], [111.117912, 4655.912109], [117.070229, 6673.363281], [119.08532, 15460.591797], [120.081039, 36890.605469], [121.101357, 20133.175781], [123.116447, 8056.291504], [131.085327, 18493.316406], [132.080688, 53322.96875], [133.101166, 28893.310547], [134.096207, 35194.347656], [135.116638, 27178.802734], [138.090851, 5673.225586], [145.100906, 18994.875], [147.116302, 31679.398438], [148.624298, 5722.814941], [149.131668, 24599.183594], [150.091965, 6429.271484], [151.075394, 56190.332031], [154.765015, 6128.745605], [157.100861, 9799.170898], [159.116562, 29820.46875], [161.132263, 26882.546875], [163.148071, 11013.114258], [168.101685, 11218.114258], [171.116608, 6821.334473], [173.132278, 20774.708984], [175.149033, 9955.836914], [185.132828, 8982.101562], [187.147995, 26996.181641], [189.164062, 8917.708008], [199.14827, 12823.583984], [201.163773, 13604.576172], [213.163498, 13940.056641], [215.178894, 8610.198242], [227.179626, 14005.387695], [255.209793, 8501.104492], [283.241272, 62233.640625], [295.242432, 15033.676758], [296.324005, 5590.737793], [313.252686, 22449.662109], [420.32486, 6783.491211], [432.325958, 20247.650391], [450.335358, 164732.265625], [454.325531, 6051.790527], [468.346649, 522652.03125], [514.9328, 6315.618652], [677.344971, 6555.111328], [719.19165, 7511.908203], [845.062439, 6232.32959]], "ms2_explained_intensity": 0.6351}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.336000", "EXACTMASS": "520.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,23,25-27,29,33-35H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,23-,25+,26-,27-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:2029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426758", "EXTRACTSCAN": "1372", "SCANS": "261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "261", "INCHIAUX": "HJIWOGZIGVDDFR-FMRQFZFESA-N", "FORMULA": "C32H44N2O4", "SELFIES": "[C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-0320090000-67f8fca22328749e8e07"}, "peaks": [[79.054863, 11398.339844], [81.070663, 39946.75], [90.317574, 7426.036133], [91.054749, 83573.203125], [92.05806, 23624.25], [92.549377, 26278.152344], [93.070213, 15497.235352], [95.04982, 9854.400391], [95.085953, 15470.881836], [103.054413, 49620.292969], [104.049728, 35582.453125], [104.05719, 11351.182617], [105.033913, 10464.858398], [105.053223, 15868.304688], [105.069939, 16209.5], [106.06546, 49373.789062], [107.068237, 11801.144531], [107.08596, 18489.460938], [109.101471, 16762.423828], [117.05748, 14423.509766], [118.065269, 53401.472656], [119.068428, 11116.705078], [119.085587, 12665.633789], [120.080917, 21779.355469], [121.065361, 14502.848633], [121.101044, 15314.611328], [130.064972, 22459.302734], [130.31308, 16737.386719], [131.050247, 16991.548828], [131.060226, 332260.78125], [131.085205, 9986.053711], [132.063934, 108680.867188], [132.080307, 10973.558594], [133.075638, 35924.601562], [133.100937, 9743.441406], [134.059952, 21953.177734], [135.116928, 21409.679688], [145.07608, 39713.402344], [145.100479, 16946.871094], [146.0793, 15552.298828], [147.091125, 8565.331055], [147.116837, 26136.148438], [148.075424, 119084.273438], [149.132401, 19792.449219], [156.055603, 29322.195312], [157.07605, 24500.166016], [158.070755, 103935.796875], [158.080978, 10584.514648], [159.076172, 32976.878906], [159.116837, 15942.123047], [160.075592, 28768.214844], [160.086868, 22293.240234], [161.132751, 23611.261719], [162.054596, 119444.617188], [163.148041, 22708.634766], [170.070938, 355750.25], [170.085358, 15698.763672], [171.074783, 148559.125], [172.086502, 66135.640625], [173.094025, 39442.464844], [173.132599, 23878.132812], [174.101059, 16114.244141], [175.086502, 7704.73291], [175.105957, 14136.25], [175.147964, 25904.001953], [184.086304, 44824.398438], [185.090149, 15168.301758], [186.05397, 12059.734375], [186.102631, 36750.339844], [187.106049, 12734.177734], [187.147995, 27223.730469], [189.163818, 11702.154297], [199.148834, 7420.745605], [201.163483, 15236.741211], [204.065063, 332712.65625], [206.096848, 16778.798828], [207.098755, 8029.477539], [208.112579, 8423.97168], [209.115616, 11486.442383], [217.089035, 12689.885742], [218.096466, 15037.105469], [219.100296, 11343.22168], [221.091156, 70970.898438], [227.180511, 13272.919922], [233.107147, 13390.078125], [234.109741, 14108.867188], [235.123825, 16219.983398], [236.125992, 10941.549805], [238.950974, 7541.437012], [241.195297, 9152.979492], [245.106842, 21546.009766], [246.111267, 18114.199219], [257.226166, 8428.783203], [260.118317, 24262.134766], [261.120911, 35014.070312], [262.105255, 15562.996094], [262.133301, 325456.34375], [263.136597, 328551.15625], [272.118164, 22002.023438], [273.121185, 33326.636719], [274.132477, 19567.855469], [275.135834, 15375.875977], [276.149506, 21278.185547], [277.096161, 10020.725586], [277.151703, 18960.367188], [277.332184, 7951.799316], [278.709717, 7297.23877], [279.137756, 8926.564453], [280.143097, 14706.77832], [283.24115, 179351.9375], [290.129578, 13709.814453], [291.13031, 11971.290039], [292.144318, 28256.755859], [293.151123, 32080.582031], [294.158112, 16568.017578], [295.162201, 10039.041992], [301.251495, 30256.972656], [304.333099, 7852.460449], [318.27655, 7864.179199], [364.182007, 12633.983398], [365.185425, 23951.662109], [374.268097, 44244.703125], [381.161835, 8730.935547], [382.190308, 94769.90625], [383.193939, 319675.78125], [396.202698, 9905.904297], [397.209106, 19648.230469], [399.168427, 11017.731445], [400.200989, 76692.5625], [401.204407, 282959.40625], [467.233582, 8317.692383], [503.246185, 48998.128906], [521.099243, 37182.347656], [521.136597, 33038.390625], [521.262024, 5338805.5], [521.334106, 397272.71875], [522.264404, 13455.577148], [910.720215, 8490.556641]], "ms2_explained_intensity": 0.4338}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "521.337000", "EXACTMASS": "520.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,23,25-27,29,33-35H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,23-,25+,26-,27-,29-,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426759", "EXTRACTSCAN": "1373", "SCANS": "262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "262", "INCHIAUX": "HJIWOGZIGVDDFR-FMRQFZFESA-N", "FORMULA": "C32H44N2O4", "SELFIES": "[C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0ul0-1970010000-f0bef301276dd415e507"}, "peaks": [[52.70998, 3838.242188], [57.070782, 9194.416992], [57.925911, 5594.944824], [67.054771, 7796.292969], [79.054642, 5791.773438], [81.070396, 24677.341797], [82.440903, 5442.210938], [91.054863, 11096.28125], [92.552017, 28998.548828], [93.070236, 18215.365234], [95.085739, 20807.955078], [105.07016, 28091.056641], [107.086014, 29718.064453], [109.10128, 19930.664062], [117.06971, 6226.151367], [119.085663, 36264.5625], [121.101509, 27126.041016], [131.085327, 21078.251953], [131.632034, 6235.635254], [132.358948, 6323.859375], [133.101013, 43626.621094], [134.059891, 16352.179688], [135.117081, 10198.517578], [145.100647, 28818.472656], [147.116455, 46598.277344], [148.075333, 30603.443359], [149.132172, 20627.205078], [157.101074, 10661.175781], [159.116226, 44740.140625], [160.075241, 15290.485352], [161.132416, 26994.652344], [162.054535, 71305.773438], [163.1474, 19814.246094], [171.116409, 8098.03125], [173.132111, 39604.128906], [175.147919, 20983.181641], [185.132385, 14968.72168], [186.054443, 10377.866211], [187.147385, 18869.671875], [189.162537, 6146.661621], [199.148102, 12486.624023], [200.155472, 13529.262695], [201.163223, 20024.765625], [203.179733, 11373.118164], [204.065125, 214049.390625], [213.162964, 24994.306641], [215.179565, 14504.152344], [221.091553, 68828.546875], [221.447357, 5235.683105], [227.178604, 27853.925781], [228.991226, 6174.80957], [235.047195, 5335.166992], [258.996857, 5883.940918], [283.241211, 116261.648438], [283.27005, 9914.507812], [374.210693, 6110.171387], [489.530334, 6254.900879], [521.266235, 10122.833008], [521.336853, 104148.0625]], "ms2_explained_intensity": 0.8593}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.276000", "EXACTMASS": "499.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H42NO7P/c1-14(26-22(23(28)29)15(2)33-34(30,31)32)19-7-8-20-18-6-5-16-13-17(27)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-16,18-22,26H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t14?,15-,16?,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426760", "EXTRACTSCAN": "1374", "SCANS": "263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "263", "INCHIAUX": "YLWLTBNZMMCABA-LRPLRNELSA-N", "FORMULA": "C25H42NO7P", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udi-1930100000-dd9af32c344613cac5ea"}, "peaks": [[52.678051, 4392.129883], [54.198631, 4952.344238], [55.1782, 4165.158691], [55.801449, 5135.400391], [56.050171, 25603.279297], [68.925087, 5498.290527], [69.165604, 4948.977051], [79.054657, 11754.261719], [81.070381, 42084.152344], [89.723183, 5047.463867], [91.054604, 14770.523438], [92.553192, 19132.396484], [93.070221, 34806.550781], [95.086021, 35302.65625], [102.048317, 11061.878906], [102.055206, 337539.1875], [102.060547, 7129.856445], [105.070282, 43417.757812], [107.085693, 39412.449219], [109.101639, 32807.59375], [117.070084, 10837.558594], [119.085442, 38291.875], [121.101173, 44084.632812], [123.116409, 11094.366211], [126.524193, 6745.785645], [131.085724, 29743.199219], [133.101044, 60860.851562], [134.095627, 5977.776367], [135.11644, 22502.416016], [143.085709, 12494.714844], [145.101181, 30862.955078], [147.116379, 65414.105469], [149.132172, 35818.289062], [151.11171, 8897.145508], [157.101151, 11538.344727], [159.116333, 71593.8125], [161.131851, 41632.324219], [163.147858, 27022.257812], [171.116531, 10156.191406], [173.132172, 57474.910156], [174.21077, 5779.899902], [175.147552, 25437.417969], [177.163666, 8089.317871], [185.132111, 11414.855469], [187.148376, 37660.1875], [189.161926, 10346.21875], [199.147583, 19666.279297], [200.015518, 4513.772949], [200.031387, 189026.109375], [200.155487, 9776.780273], [201.163513, 22439.433594], [203.179077, 9399.892578], [213.16272, 27649.771484], [214.834579, 6080.018066], [215.178665, 13228.548828], [218.170776, 5736.037598], [227.179153, 38602.683594], [239.434052, 6078.382324], [283.240997, 178528.125], [301.249725, 7227.650391], [402.299255, 193000.125], [402.348236, 4246.657227], [500.276245, 89656.296875], [500.381165, 7212.449219]], "ms2_explained_intensity": 0.8951}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.276000", "EXACTMASS": "499.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H42NO7P/c1-14(26-22(23(28)29)15(2)33-34(30,31)32)19-7-8-20-18-6-5-16-13-17(27)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-16,18-22,26H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t14?,15-,16?,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426761", "EXTRACTSCAN": "1375", "SCANS": "264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "264", "INCHIAUX": "YLWLTBNZMMCABA-LRPLRNELSA-N", "FORMULA": "C25H42NO7P", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udi-2940420000-e4d568e9c0d4c43c1a80"}, "peaks": [[70.680107, 4575.436523], [72.968109, 4586.882324], [81.070251, 17314.728516], [82.216087, 4707.845703], [86.929092, 6216.691406], [88.039757, 33630.277344], [91.054688, 7727.077637], [92.553299, 21706.5], [93.070251, 7973.594727], [95.085709, 19161.808594], [102.055313, 40818.589844], [105.070007, 16857.205078], [107.085693, 15077.902344], [109.101517, 8442.576172], [121.076462, 4567.888184], [121.101509, 9028.041992], [121.415817, 5359.362305], [123.116753, 6253.492676], [131.085327, 13395.826172], [133.101059, 22962.623047], [135.116684, 8388.319336], [138.063034, 5584.420898], [145.101105, 13165.202148], [147.116577, 19210.75], [149.132248, 16891.53125], [151.07515, 15018.638672], [159.116684, 21064.59375], [161.132263, 18289.242188], [163.147919, 7501.18457], [173.132095, 18524.185547], [175.147476, 15367.198242], [180.101044, 7643.086426], [180.814774, 5281.863281], [185.133194, 7651.865234], [186.015976, 51891.4375], [187.147507, 21314.271484], [189.163712, 6689.132812], [200.031906, 24226.296875], [201.163101, 9361.850586], [203.180115, 7320.559082], [213.163528, 17041.816406], [226.046997, 8798.27832], [227.177872, 6738.259277], [238.426315, 5495.54248], [276.208282, 6792.871094], [277.209229, 10118.832031], [281.851959, 5703.074219], [283.241455, 69310.046875], [293.025238, 5900.753906], [297.256409, 12852.5625], [344.701965, 6784.682129], [370.607635, 5637.557129], [402.299622, 133632.5625], [482.264496, 23616.886719], [482.359772, 30285.96875], [500.275818, 94753.953125], [500.344177, 12296.291016], [500.377228, 9881.87793]], "ms2_explained_intensity": 0.765}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "445.378000", "EXACTMASS": "444.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C28H48N2O2/c1-19(31)24-10-11-25-23-9-8-21-18-22(30-17-7-5-6-16-29-20(2)32)12-14-27(21,3)26(23)13-15-28(24,25)4/h21-26,30H,5-18H2,1-4H3,(H,29,32)/t21?,22?,23-,24+,25-,26-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426762", "EXTRACTSCAN": "1376", "SCANS": "265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "265", "INCHIAUX": "YDOWIHSACHKSOG-RPMFUVOZSA-N", "FORMULA": "C28H48N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-000t-3930200000-9d31f978597e1c51d66f"}, "peaks": [[53.551842, 5157.297852], [55.11705, 4920.887695], [56.39336, 4322.143555], [57.97831, 4682.020996], [67.054893, 7940.012695], [72.045013, 6938.158203], [74.518013, 4827.675781], [79.054749, 15157.398438], [80.112999, 4830.209473], [81.070427, 192049.078125], [82.20359, 6208.763672], [86.096863, 64440.796875], [91.054619, 15527.345703], [92.549881, 24555.193359], [92.556183, 8735.655273], [93.070137, 38964.722656], [95.085777, 25340.935547], [97.101547, 5619.587402], [105.069931, 36229.183594], [107.085709, 32683.302734], [109.10125, 22589.056641], [116.577187, 5966.782715], [117.070053, 10799.455078], [119.085533, 26658.513672], [121.101303, 43906.121094], [123.116837, 8485.292969], [124.97905, 4692.603027], [128.106918, 112728.921875], [131.085251, 14281.506836], [133.101196, 46240.785156], [135.116577, 22403.927734], [145.075638, 7645.812988], [145.100861, 20949.667969], [145.133286, 477207.90625], [147.116226, 45050.445312], [149.132126, 22851.515625], [157.100845, 6745.834961], [159.116699, 34088.542969], [161.132324, 42417.425781], [163.148163, 5837.72998], [171.116592, 11993.767578], [173.131882, 38195.167969], [175.147491, 38548.546875], [185.132614, 11078.463867], [187.14801, 30663.796875], [189.164047, 15329.102539], [199.148911, 12243.40625], [201.163116, 31524.080078], [203.178452, 10219.173828], [213.162979, 25034.617188], [215.179276, 16686.646484], [217.195084, 11118.354492], [227.179321, 20124.125], [257.225403, 13630.386719], [275.105713, 7436.044434], [276.113281, 11299.571289], [283.209534, 8385.264648], [283.241302, 291396.875], [289.144257, 15983.921875], [301.250183, 32902.511719], [307.155518, 7954.86377], [346.173584, 5209.790039], [352.822418, 4930.492188], [445.223572, 26122.283203], [445.377808, 334547.5]], "ms2_explained_intensity": 0.8205}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "445.378000", "EXACTMASS": "444.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C28H48N2O2/c1-19(31)24-10-11-25-23-9-8-21-18-22(30-17-7-5-6-16-29-20(2)32)12-14-27(21,3)26(23)13-15-28(24,25)4/h21-26,30H,5-18H2,1-4H3,(H,29,32)/t21?,22?,23-,24+,25-,26-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426763", "EXTRACTSCAN": "1377", "SCANS": "266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "266", "INCHIAUX": "YDOWIHSACHKSOG-RPMFUVOZSA-N", "FORMULA": "C28H48N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-002b-2810900000-edcd9e7f7d0694feadc0"}, "peaks": [[72.452888, 5584.041016], [81.070549, 28843.740234], [83.900101, 4651.066895], [86.096603, 20035.955078], [92.552162, 28677.898438], [93.070053, 11141.828125], [95.085693, 6177.18457], [105.069809, 18415.269531], [107.085022, 8467.932617], [109.101059, 9154.754883], [112.111702, 7166.979004], [119.085358, 10851.949219], [121.100883, 12149.374023], [128.106934, 36462.59375], [131.085983, 6126.439941], [133.100647, 22441.1875], [135.116745, 7991.637207], [145.1008, 7774.154297], [145.133347, 145372.140625], [147.116119, 22259.726562], [149.132217, 9527.230469], [159.116043, 15297.443359], [161.131653, 13788.503906], [163.14679, 7302.136719], [163.655304, 5133.694336], [166.627914, 5284.228027], [171.14888, 45464.039062], [173.131714, 14048.222656], [175.146622, 5780.484375], [187.147079, 9561.895508], [201.163651, 7201.578613], [215.179031, 7180.574707], [227.179703, 9394.494141], [283.241364, 42267.175781], [427.161499, 10676.181641], [427.367218, 209886.71875], [445.376129, 232247.125], [722.15271, 5639.625977], [840.374207, 6112.40918]], "ms2_explained_intensity": 0.7189}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "445.378000", "EXACTMASS": "444.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C28H48N2O2/c1-19(31)24-10-11-25-23-9-8-21-18-22(30-17-7-5-6-16-29-20(2)32)12-14-27(21,3)26(23)13-15-28(24,25)4/h21-26,30H,5-18H2,1-4H3,(H,29,32)/t21?,22?,23-,24+,25-,26-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426764", "EXTRACTSCAN": "1378", "SCANS": "267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "267", "INCHIAUX": "YDOWIHSACHKSOG-RPMFUVOZSA-N", "FORMULA": "C28H48N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-0002-1641900000-4e8f6e78703d02c373af"}, "peaks": [[62.547138, 4670.404297], [67.354408, 4262.949707], [75.036079, 4772.306152], [76.764397, 4955.466309], [79.054497, 5359.759766], [81.070396, 30720.164062], [86.096863, 40145.636719], [91.054802, 29650.806641], [92.554123, 15189.239258], [93.070061, 15353.792969], [95.085854, 24961.875], [104.049698, 15560.869141], [105.033623, 11493.166016], [105.069977, 18544.978516], [107.08567, 25949.904297], [109.101334, 19456.888672], [118.06514, 17682.111328], [118.835373, 5562.090332], [119.085312, 19596.876953], [120.080711, 17182.371094], [121.06485, 8102.972656], [121.101151, 25449.212891], [128.106918, 96578.0], [130.064789, 9244.192383], [131.059921, 8789.083008], [131.085312, 20004.796875], [133.100937, 35961.652344], [135.116348, 15821.604492], [136.075211, 32860.546875], [143.085876, 6825.139648], [145.075851, 92480.484375], [145.101151, 31137.660156], [145.133301, 278319.46875], [146.059799, 18147.134766], [147.116592, 37604.757812], [149.132553, 18486.6875], [151.075027, 9649.371094], [152.078568, 7238.052246], [156.136047, 5514.666016], [157.100479, 9238.148438], [159.116562, 48343.007812], [161.132233, 18300.078125], [163.146713, 8230.786133], [171.116241, 10969.942383], [173.13205, 36432.5], [175.147888, 9492.097656], [184.086884, 6466.806641], [185.082397, 28884.677734], [185.132339, 12093.412109], [185.265259, 5412.115234], [187.073181, 6590.219238], [187.147964, 31089.9375], [188.0811, 7791.419922], [189.163879, 11147.210938], [199.147842, 9391.336914], [200.156113, 11884.657227], [201.163422, 16562.064453], [202.097885, 17717.923828], [206.096237, 6541.181641], [213.163467, 24214.667969], [214.171738, 6996.904297], [215.179504, 19246.744141], [227.178818, 48079.96875], [233.106415, 9342.395508], [246.100586, 6990.38916], [248.118088, 8728.28125], [249.101425, 9947.410156], [250.109039, 7877.987793], [255.17041, 5180.554688], [265.132935, 16506.078125], [272.116211, 6355.224609], [275.104706, 86134.015625], [275.13092, 9442.692383], [276.112213, 104410.992188], [276.141388, 9900.774414], [283.240784, 76064.578125], [285.114136, 6207.518555], [287.12796, 11070.573242], [288.136688, 10408.041016], [289.143646, 157949.1875], [290.128204, 68944.859375], [291.135834, 53577.203125], [307.153839, 72683.273438], [308.138947, 23508.146484], [309.146454, 35290.292969], [329.193298, 6234.994629], [377.174622, 50397.109375], [395.186493, 7241.655273], [427.210876, 41951.816406], [445.222656, 575263.8125], [445.273041, 20823.873047], [445.377777, 870257.875], [581.234375, 7162.360352], [717.840637, 8031.407227], [731.703064, 7131.700684], [768.19812, 6095.570312]], "ms2_explained_intensity": 0.5633}, {"metadata": {"COMPOUND_NAME": "Carnosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "529.374000", "EXACTMASS": "528.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,21-26,32,35H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426765", "EXTRACTSCAN": "1379", "SCANS": "268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "268", "FORMULA": "C30H48N4O4", "INCHIAUX": "SERFYVPGMOWSKL-VRCNOWMGSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03fs-1911020000-cb3452a42d39af2a32a8"}, "peaks": [[51.501019, 5521.25293], [58.254662, 5459.932129], [58.81916, 37106.550781], [67.05481, 12375.509766], [79.054718, 7132.614746], [81.070267, 38362.507812], [83.060623, 9711.830078], [83.085907, 6125.947266], [90.055222, 14661.208984], [92.551781, 33994.820312], [93.045021, 6971.311523], [93.070137, 21634.880859], [95.060654, 25630.955078], [95.085861, 62735.492188], [97.997757, 6030.800781], [105.070251, 14350.919922], [106.266113, 6234.919434], [107.085587, 27713.552734], [109.100952, 27599.533203], [110.071426, 652821.0], [110.079361, 8579.546875], [115.984482, 5433.219727], [119.085388, 15141.422852], [121.101288, 34919.367188], [122.071404, 17159.085938], [123.116859, 18180.677734], [133.101151, 19846.394531], [135.116379, 46088.757812], [136.086594, 6964.50293], [137.132935, 6671.115723], [138.065125, 7703.378906], [146.071472, 6764.210449], [147.116562, 24691.189453], [149.132248, 50237.234375], [152.081497, 238025.28125], [156.076508, 365253.75], [159.11705, 7536.268555], [161.131714, 29979.373047], [163.148087, 24677.556641], [164.081467, 64312.894531], [175.14772, 46514.613281], [177.164963, 10202.425781], [180.076233, 99458.054688], [181.107529, 11366.350586], [189.162735, 36407.542969], [192.076141, 7318.739746], [197.062592, 6394.079102], [198.072403, 4475.550293], [198.086884, 439660.875], [201.16243, 9852.186523], [203.179031, 22068.304688], [210.086807, 157509.25], [210.106415, 10390.001953], [227.112869, 40640.339844], [228.666412, 7713.807617], [285.256958, 40007.085938], [332.293915, 68723.054688], [392.314575, 201742.609375], [433.858856, 7322.885742], [529.373596, 701522.25]], "ms2_explained_intensity": 0.7887}, {"metadata": {"COMPOUND_NAME": "Carnosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "529.374000", "EXACTMASS": "528.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,21-26,32,35H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426766", "EXTRACTSCAN": "1380", "SCANS": "269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "269", "FORMULA": "C30H48N4O4", "INCHIAUX": "SERFYVPGMOWSKL-VRCNOWMGSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01ta-1911030000-ba66eb15c3be6ff817d3"}, "peaks": [[58.81609, 8161.337402], [58.819241, 65507.398438], [62.741692, 6322.718262], [67.05484, 14743.985352], [73.103493, 5419.861328], [75.27401, 6049.639648], [79.054771, 14095.508789], [81.070473, 63595.929688], [83.060799, 12726.90918], [83.086014, 13985.808594], [90.055359, 22132.083984], [91.054733, 12732.739258], [92.549339, 30264.5], [93.045197, 16749.394531], [93.070389, 36933.761719], [95.060783, 29380.916016], [95.085938, 83332.320312], [97.101547, 7913.15918], [98.929298, 6674.955078], [103.824966, 6593.922363], [105.070099, 28137.755859], [107.085823, 49959.21875], [109.101196, 57955.007812], [110.071472, 984719.6875], [119.085732, 34760.78125], [121.101143, 55539.625], [122.071327, 34831.542969], [123.116829, 32479.367188], [133.101273, 31754.25], [134.070465, 7711.654297], [135.116486, 60217.289062], [137.132538, 14231.30957], [138.065933, 12096.493164], [145.100388, 5977.381836], [146.070755, 7235.897461], [147.116714, 32835.484375], [149.132294, 100069.375], [151.07489, 17770.822266], [152.069077, 13465.795898], [152.081528, 354403.0625], [156.066238, 5676.012207], [156.076523, 527605.5], [159.117508, 6641.12793], [161.132477, 44639.972656], [163.148193, 43330.617188], [164.08165, 92423.867188], [173.132782, 6113.090332], [175.147736, 59023.773438], [177.163513, 17263.986328], [180.076141, 138532.21875], [181.107956, 31237.666016], [189.163483, 63436.238281], [192.076569, 16839.601562], [198.087006, 701786.125], [203.179474, 35249.351562], [209.103119, 9502.910156], [210.086761, 220666.90625], [226.498947, 7569.916504], [227.113251, 80853.742188], [229.19516, 9639.995117], [244.257523, 6486.345703], [259.243439, 7725.37793], [285.257019, 82612.570312], [332.293793, 99620.445312], [374.303497, 9303.727539], [392.314819, 324309.09375], [392.366516, 11796.498047], [511.363403, 16853.53125], [529.373962, 1295378.375]], "ms2_explained_intensity": 0.7733}, {"metadata": {"COMPOUND_NAME": "Carnosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "529.374000", "EXACTMASS": "528.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H48N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,21-26,32,35H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b3.mzML:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426767", "EXTRACTSCAN": "1381", "SCANS": "270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "270", "FORMULA": "C30H48N4O4", "INCHIAUX": "SERFYVPGMOWSKL-VRCNOWMGSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014j-0890020000-5fb91313508e497c4792"}, "peaks": [[73.61586, 6539.155273], [78.09787, 6061.492676], [79.054512, 8799.125], [91.054611, 10356.238281], [92.551247, 29903.970703], [103.054642, 36174.535156], [110.071388, 98339.6875], [118.065292, 44927.246094], [121.064713, 24596.773438], [145.075775, 898735.0625], [151.726471, 7900.097168], [152.08139, 33765.566406], [156.076447, 66361.140625], [164.081985, 16915.953125], [175.147568, 8444.205078], [180.076187, 27278.679688], [181.107986, 10417.710938], [198.087006, 61611.175781], [210.085999, 37727.710938], [227.113007, 25988.5625], [265.132843, 1302129.625], [285.256989, 8031.694824], [332.292786, 24979.228516], [392.315338, 58458.933594], [439.269775, 6223.507812], [483.716675, 6128.895996], [529.210083, 13628.964844], [529.373169, 336212.15625]], "ms2_explained_intensity": 0.8737}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "532.416000", "EXACTMASS": "531.411", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H57NO2S/c1-7-19-37-21-30(31(35)36)34-25-15-17-32(5)24(20-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)33(28,6)18-16-29(26)32/h7,22-30,34H,1,8-21H2,2-6H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:3324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426768", "EXTRACTSCAN": "1382", "SCANS": "271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "271", "FORMULA": "C33H57NO2S", "INCHIAUX": "IZRKKWICDSTXBL-CJRKQFEZSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000t-3900010000-a82c2f24ee0ebb5abdeb"}, "peaks": [[50.753792, 6910.813965], [53.039471, 10124.933594], [55.055061, 124082.632812], [56.965881, 8754.761719], [57.070728, 109705.4375], [58.386791, 8244.365234], [58.995789, 18131.353516], [59.154171, 25921.341797], [59.157452, 172152.71875], [62.238689, 7549.36377], [63.177582, 8025.960938], [65.039223, 12812.443359], [66.384293, 7877.510254], [67.051514, 17332.193359], [67.054932, 272416.4375], [68.082916, 8606.849609], [69.066727, 15700.614258], [69.070557, 258791.5], [70.073967, 15675.033203], [71.08625, 110202.085938], [73.011307, 1484130.0], [73.014633, 15816.957031], [73.55336, 9777.330078], [73.889511, 7418.0625], [74.006523, 26402.9375], [75.00695, 10161.365234], [79.054802, 153659.5625], [81.070442, 968580.8125], [81.074097, 12577.751953], [82.073753, 51485.949219], [83.086067, 421654.59375], [83.091187, 14750.880859], [84.089073, 12409.826172], [85.092842, 7419.835938], [85.1017, 61616.59375], [86.990379, 23350.650391], [88.039619, 10746.975586], [91.054543, 78133.09375], [92.55188, 69498.460938], [93.070297, 369548.09375], [93.07505, 5191.290039], [94.073837, 16535.552734], [95.049538, 14381.453125], [95.085907, 1274729.625], [96.089149, 47259.566406], [97.095612, 16454.955078], [97.101517, 232997.140625], [99.026527, 21595.523438], [105.070122, 148802.09375], [106.073608, 20634.296875], [107.08577, 505974.78125], [107.091248, 10594.201172], [108.089073, 25426.154297], [109.101357, 982224.25], [110.104767, 46317.796875], [111.116982, 201518.484375], [116.053223, 25580.443359], [117.070267, 9673.816406], [119.085564, 157218.609375], [120.011627, 58474.480469], [120.088898, 28715.25], [121.101196, 564608.6875], [122.104446, 26884.359375], [123.116852, 470234.625], [124.120102, 30390.552734], [125.132492, 121626.648438], [131.085144, 18274.859375], [133.091537, 14367.804688], [133.101089, 182537.40625], [134.104446, 36161.683594], [135.080154, 9147.533203], [135.116653, 817243.125], [136.110886, 9575.976562], [136.119812, 56202.171875], [137.122772, 17828.386719], [137.132324, 182581.796875], [139.147385, 20005.097656], [145.00116, 13786.371094], [145.008087, 44238.871094], [145.03157, 5563837.0], [145.055588, 39346.984375], [145.100983, 29889.701172], [146.034454, 14168.949219], [147.026642, 45572.355469], [147.116562, 373860.0], [148.119843, 84441.976562], [149.123535, 26292.248047], [149.132309, 815849.5625], [149.14473, 22090.050781], [150.135849, 33075.710938], [151.148026, 142100.21875], [152.150757, 10211.481445], [159.116608, 28593.076172], [161.132263, 311775.84375], [162.057999, 1806261.75], [162.13533, 94192.601562], [163.148026, 452328.9375], [164.053406, 12040.745117], [165.163361, 108356.140625], [173.131454, 14630.227539], [175.147675, 188486.59375], [176.010971, 9113.290039], [176.151169, 57301.152344], [177.163849, 172455.0], [179.179153, 86963.796875], [187.147629, 27087.248047], [188.15097, 10729.663086], [189.163803, 174276.9375], [190.167267, 19324.59375], [191.178925, 73150.273438], [193.194946, 97257.523438], [201.163696, 35109.058594], [202.166855, 14799.65625], [203.179214, 247253.890625], [204.182648, 19169.212891], [205.194778, 96774.382812], [207.210617, 101111.296875], [215.178055, 51402.300781], [216.182816, 26231.9375], [217.194916, 163524.203125], [218.198196, 14193.825195], [219.210098, 72155.265625], [221.225662, 30999.873047], [229.194763, 22439.326172], [231.137222, 12292.739258], [231.209915, 80719.859375], [233.225784, 31429.822266], [234.229706, 11955.692383], [235.241821, 20195.205078], [243.210083, 37157.699219], [244.213165, 25469.394531], [245.226456, 68033.539062], [247.242188, 66959.242188], [249.254532, 11876.350586], [257.225281, 27812.15625], [258.229553, 11870.533203], [259.241241, 54156.164062], [260.245453, 11147.482422], [261.257385, 105977.640625], [273.256622, 22293.693359], [275.272064, 51261.949219], [278.182556, 9053.255859], [287.272583, 31182.273438], [289.286255, 24940.978516], [301.286591, 21257.689453], [315.302399, 22081.195312], [329.317322, 13398.697266], [369.30658, 17170.490234], [369.350677, 230450.15625], [370.35437, 103639.695312], [371.363678, 507095.71875], [374.213654, 10173.857422], [388.392853, 94422.515625], [422.091919, 9144.579102], [434.807587, 9305.294922], [458.395325, 9891.889648], [490.369629, 22538.353516], [532.416809, 3372948.75], [532.478821, 56577.898438]], "ms2_explained_intensity": 0.8024}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "532.417000", "EXACTMASS": "531.411", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H57NO2S/c1-7-19-37-21-30(31(35)36)34-25-15-17-32(5)24(20-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)33(28,6)18-16-29(26)32/h7,22-30,34H,1,8-21H2,2-6H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426769", "EXTRACTSCAN": "1383", "SCANS": "272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "272", "FORMULA": "C33H57NO2S", "INCHIAUX": "IZRKKWICDSTXBL-CJRKQFEZSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000t-4910020000-0b3b6e7647feb374af71"}, "peaks": [[50.024872, 16203.576172], [53.03941, 23672.167969], [53.191608, 16682.580078], [55.052639, 30925.529297], [55.055069, 367128.9375], [57.06813, 26736.611328], [57.07074, 302203.25], [58.995831, 26098.835938], [59.154129, 66902.929688], [59.157452, 505004.40625], [67.05497, 737976.375], [67.058594, 28314.484375], [68.033699, 16484.271484], [68.54007, 16867.966797], [69.070602, 679722.375], [71.082512, 32810.6875], [71.086197, 347986.59375], [73.011337, 2443471.75], [73.01474, 19646.783203], [74.006653, 29648.033203], [77.039207, 25657.748047], [79.05484, 407468.40625], [81.070457, 2621891.5], [81.074364, 38441.90625], [81.0755, 44246.261719], [81.907219, 18865.484375], [83.086067, 1280396.875], [83.091202, 36535.042969], [85.101723, 182721.59375], [86.400551, 19822.798828], [86.990471, 22476.542969], [88.039497, 22196.400391], [90.824387, 19717.853516], [91.05468, 131369.65625], [92.548912, 52722.667969], [92.555313, 50815.804688], [93.07029, 954975.5], [95.049332, 35883.734375], [95.085953, 3820295.75], [97.10157, 868585.3125], [97.107971, 32736.583984], [99.02668, 35724.949219], [105.070099, 147894.265625], [107.078331, 46531.511719], [107.085747, 1352213.5], [109.064934, 32356.730469], [109.101402, 3006766.0], [111.117081, 654085.4375], [116.052811, 29542.996094], [119.085777, 148822.21875], [120.011414, 71898.15625], [121.101257, 1710725.5], [121.110519, 27412.076172], [123.116859, 1424549.625], [123.125992, 28918.439453], [125.132629, 325884.875], [133.101074, 282456.46875], [135.116684, 2307735.25], [137.132324, 779161.3125], [137.143005, 33643.9375], [137.215378, 19164.138672], [139.14769, 48571.488281], [145.008072, 69086.15625], [145.031586, 9879342.0], [145.049988, 31128.808594], [145.055481, 67999.59375], [147.116501, 417630.5625], [147.127197, 37233.269531], [149.132324, 2775784.0], [151.147858, 587937.9375], [153.16449, 21092.658203], [153.454712, 20914.138672], [161.132141, 307857.09375], [162.05806, 4027709.0], [163.133636, 29946.125], [163.147858, 1603600.625], [165.163574, 398883.15625], [175.147629, 273706.625], [177.163467, 735539.5], [179.178955, 294956.78125], [189.146194, 25337.234375], [189.149445, 12324.686523], [189.163467, 609528.9375], [191.179092, 291337.4375], [191.393555, 22539.734375], [193.194916, 367910.25], [203.159943, 31182.988281], [203.179138, 867800.5], [205.194717, 371768.09375], [207.210342, 288071.875], [217.19458, 460404.40625], [217.214188, 30737.4375], [219.210129, 258851.5], [221.225952, 104893.8125], [231.210526, 237286.03125], [233.226105, 97282.078125], [235.241989, 86372.054688], [243.210419, 30678.669922], [245.22583, 270342.71875], [247.241547, 168978.9375], [249.257065, 55174.433594], [257.228455, 22946.666016], [259.241516, 178215.796875], [261.257019, 427756.34375], [273.257629, 44066.1875], [275.272827, 240097.109375], [287.273071, 49367.203125], [289.287537, 132424.9375], [301.288147, 40862.277344], [315.303131, 57813.773438], [371.366333, 1650505.0], [388.393036, 237151.328125], [402.947174, 22045.201172], [458.397827, 57542.199219], [490.369843, 87547.460938], [532.248535, 56878.191406], [532.417053, 9571769.0], [532.479431, 168260.578125], [532.543091, 55437.242188], [532.583191, 72288.914062]], "ms2_explained_intensity": 0.8013}, {"metadata": {"COMPOUND_NAME": "Putrescine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "459.466000", "EXACTMASS": "458.46", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H58N2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(33-20-7-6-19-32)15-17-30(24,4)29(26)16-18-31(27,28)5/h22-29,33H,6-21,32H2,1-5H3/t23-,24?,25?,26+,27-,28+,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426770", "EXTRACTSCAN": "1384", "SCANS": "273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "273", "FORMULA": "C31H58N2", "INCHIAUX": "YVDOMSWADMLYIM-UCZVTASASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0a4i-5200900000-95b16717b48c4e2148ee"}, "peaks": [[51.04916, 5266.166992], [51.05183, 36824.582031], [55.05513, 9762.306641], [57.070671, 3700.119629], [67.054947, 8992.824219], [69.070534, 12394.881836], [70.06601, 1904.600952], [71.08625, 4571.702148], [72.081482, 350736.9375], [76.022293, 3442.745605], [79.05497, 5573.468262], [81.07048, 45068.171875], [82.073486, 2265.253906], [83.086143, 18130.921875], [89.10804, 2307.194092], [90.113068, 1791.48938], [91.054657, 1907.476562], [92.549751, 6483.235352], [93.070374, 14628.061523], [94.958389, 1803.078247], [95.085999, 54432.710938], [97.101486, 22147.287109], [97.106216, 2085.081543], [105.070381, 5894.913574], [107.085838, 17178.695312], [107.993591, 12052.779297], [109.101418, 38713.355469], [111.117233, 8209.496094], [121.101257, 25229.189453], [123.116913, 21617.380859], [125.132599, 4386.926758], [131.258041, 1880.414795], [133.101364, 4714.657227], [135.11676, 28407.175781], [136.120148, 2030.10083], [137.13205, 9387.334961], [139.146408, 2195.855225], [147.116501, 11181.513672], [149.132355, 30406.263672], [151.148148, 6765.965332], [153.051804, 1906.029663], [161.132416, 8600.453125], [163.147751, 20908.066406], [165.164139, 3677.866699], [172.216095, 2256.898438], [175.148361, 4503.272461], [177.149216, 1929.684082], [177.163986, 8454.178711], [179.177994, 2620.300293], [189.163651, 8621.765625], [193.195251, 5831.6875], [203.179276, 10106.492188], [205.194107, 3146.417969], [207.21051, 4246.071289], [217.195114, 7344.240723], [219.210846, 2114.541748], [259.243469, 2923.509766], [275.273529, 2602.653809], [369.349548, 2653.559082], [370.353149, 6394.026855], [371.364166, 13802.966797], [388.389374, 12181.054688], [430.35025, 8138.436035], [442.439514, 237294.0625], [446.3815, 7806.638184], [459.466156, 747648.0]], "ms2_explained_intensity": 0.5517}, {"metadata": {"COMPOUND_NAME": "Putrescine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "459.466000", "EXACTMASS": "458.46", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H58N2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(33-20-7-6-19-32)15-17-30(24,4)29(26)16-18-31(27,28)5/h22-29,33H,6-21,32H2,1-5H3/t23-,24?,25?,26+,27-,28+,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426771", "EXTRACTSCAN": "1385", "SCANS": "274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "274", "FORMULA": "C31H58N2", "INCHIAUX": "YVDOMSWADMLYIM-UCZVTASASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0ab9-5200900000-608d2821a516be037f99"}, "peaks": [[51.049179, 748369.8125], [51.051842, 4769866.0], [53.065819, 77994.78125], [55.055092, 649987.4375], [57.07082, 493698.15625], [62.962021, 73071.078125], [67.05497, 1043831.875], [69.070587, 1089658.0], [70.065857, 315281.46875], [71.086304, 553636.25], [72.070908, 136265.203125], [72.073196, 355049.03125], [72.081482, 54989196.0], [72.087936, 199362.828125], [72.089859, 407512.78125], [75.400177, 79604.046875], [79.054817, 696811.4375], [81.06562, 183520.3125], [81.07048, 4354260.5], [82.073883, 245131.015625], [83.086113, 2338670.75], [85.101837, 242717.390625], [89.10788, 346288.875], [91.054626, 290134.5625], [92.547974, 281523.96875], [92.554558, 470712.65625], [93.070297, 1554730.375], [95.081299, 117342.070312], [95.085953, 6177512.5], [97.10154, 1184095.0], [100.634956, 115848.164062], [101.79847, 79441.78125], [105.070396, 113884.976562], [107.085777, 2197151.5], [107.092499, 153427.390625], [109.093513, 138398.625], [109.101402, 4908389.0], [109.109154, 172050.578125], [111.116989, 759876.875], [114.864326, 182460.453125], [119.085777, 372196.9375], [121.092453, 98301.585938], [121.093887, 50670.136719], [121.101242, 2545891.25], [121.109383, 161743.25], [123.11689, 1907699.0], [125.132622, 254553.328125], [133.101501, 344051.9375], [135.106339, 175632.8125], [135.116684, 3270629.25], [137.132309, 1061420.75], [147.116699, 636307.9375], [149.132355, 3670633.75], [149.144333, 119888.257812], [151.147324, 431545.34375], [161.132401, 543409.0], [163.14772, 1905960.0], [165.16394, 357788.4375], [175.147583, 543014.25], [177.163727, 886330.9375], [179.179901, 261254.25], [189.163681, 644516.9375], [191.179581, 296687.28125], [193.195419, 340638.0], [203.179352, 1027478.75], [205.195404, 188787.390625], [207.211136, 251404.828125], [217.195297, 651857.6875], [219.2108, 155041.8125], [221.227158, 130141.6875], [231.210449, 225811.140625], [233.227509, 186551.828125], [245.226059, 334823.40625], [247.241943, 198927.375], [259.241913, 297166.40625], [261.257721, 465747.90625], [275.27301, 322853.03125], [289.28653, 115431.71875], [301.287964, 94260.914062], [370.355591, 108289.976562], [371.365906, 2015207.5], [388.39267, 1478606.625], [442.439697, 32071696.0], [453.308746, 110660.445312], [459.330688, 584989.25], [459.466217, 96024304.0], [459.570618, 428666.75], [459.600494, 559148.0], [459.641266, 206529.421875]], "ms2_explained_intensity": 0.5558}, {"metadata": {"COMPOUND_NAME": "cystine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "609.374000", "EXACTMASS": "608.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H56N2O4S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-32(22,4)27(24)14-16-33(25,26)5)35-29(31(38)39)19-41-40-18-28(34)30(36)37/h9,20-21,23-29,35H,6-8,10-19,34H2,1-5H3,(H,36,37)(H,38,39)/t21-,23?,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426772", "EXTRACTSCAN": "1386", "SCANS": "275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "275", "INCHIAUX": "QQWSJFVPIPRRDF-RPRMYLCPSA-N", "FORMULA": "C33H56N2O4S2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=C][C][S][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-014j-3922000000-4f8aa1763fabf73c12b3"}, "peaks": [[53.760311, 1641.756592], [55.055099, 3212.360596], [57.070629, 6349.986816], [59.549042, 1757.843018], [64.085136, 1962.641357], [67.054993, 12303.235352], [69.070587, 14990.162109], [71.086197, 6862.213379], [74.024307, 2975.108887], [74.203072, 1838.419434], [75.598038, 1826.058105], [79.054764, 8814.797852], [81.070503, 61872.707031], [83.086052, 14068.188477], [85.101646, 2130.151123], [91.054619, 9217.253906], [92.552757, 22495.679688], [93.070267, 24904.730469], [95.049843, 2200.733887], [95.079849, 2321.05127], [95.085991, 61675.867188], [97.101517, 13660.458984], [97.613037, 2068.406982], [105.070213, 27916.232422], [107.085747, 32989.132812], [109.10141, 50072.390625], [111.117157, 10912.708984], [116.070137, 2208.128906], [117.070396, 2418.5271], [119.085701, 29853.724609], [120.011353, 7920.508789], [120.836746, 2148.021729], [121.101257, 27059.060547], [122.027359, 7496.029785], [123.116791, 20653.525391], [125.132294, 6126.899414], [131.085281, 4214.024902], [133.10112, 30379.244141], [135.116669, 57308.90625], [137.132477, 8071.508789], [141.39389, 2038.491333], [145.101273, 6852.978027], [147.116653, 82072.046875], [149.132401, 43427.105469], [151.147858, 6448.120117], [151.983093, 17553.042969], [152.056534, 4072.427002], [159.116714, 10713.576172], [161.132156, 77269.757812], [162.058151, 5582.922363], [163.147705, 12739.527344], [165.162949, 11790.59668], [171.115585, 2376.844238], [172.585892, 2314.385498], [173.132416, 7818.989746], [175.147888, 38276.871094], [177.163513, 5173.064453], [179.179306, 5564.935059], [187.147873, 9917.286133], [189.163712, 19516.044922], [193.195023, 6938.897949], [195.025864, 4498.236328], [201.162659, 12287.053711], [203.179626, 16379.481445], [205.194489, 9028.124023], [215.17952, 17852.558594], [217.194122, 11157.024414], [219.210266, 9398.634766], [229.194916, 9053.330078], [230.624344, 2165.246582], [233.226013, 9974.742188], [235.242599, 2326.951172], [241.030609, 37192.925781], [243.21019, 19537.136719], [247.241653, 10102.53125], [257.226135, 10259.467773], [259.241455, 16116.098633], [261.256836, 6169.436523], [273.256287, 8071.95752], [285.256927, 3456.666992], [287.27243, 10679.325195], [313.286896, 4302.017578], [369.350677, 188045.1875], [391.007812, 2337.452148], [446.382172, 5528.416016], [480.366547, 9435.314453], [488.355286, 16766.011719], [609.371521, 26219.21875], [609.454712, 4081.174316]], "ms2_explained_intensity": 0.924}, {"metadata": {"COMPOUND_NAME": "Homocysteine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "504.386000", "EXACTMASS": "503.38", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NO2S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28(15-18-35)29(33)34)13-16-30(22,4)27(24)14-17-31(25,26)5/h9,20-21,23-28,32,35H,6-8,10-19H2,1-5H3,(H,33,34)/t21-,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:3367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426773", "EXTRACTSCAN": "1387", "SCANS": "276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "276", "FORMULA": "C31H53NO2S", "INCHIAUX": "HWVLRLUKORWFGO-CAQJIDSVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0f8i-4910030000-a0face59e948af4029c5"}, "peaks": [[51.094379, 1819.140991], [55.05505, 24547.789062], [56.039791, 5375.79541], [56.04285, 45152.941406], [57.068569, 2130.674805], [57.070709, 23460.460938], [58.99575, 4823.01416], [67.051521, 4132.337402], [67.054916, 53197.054688], [69.070549, 47346.347656], [69.558121, 1952.726074], [70.065681, 2632.22998], [71.086227, 26340.335938], [79.05484, 26763.623047], [81.070427, 177240.203125], [83.086037, 100888.5625], [83.09108, 3519.761963], [84.383087, 2565.805908], [85.101807, 15564.958008], [86.990372, 3294.234619], [88.022018, 373392.875], [91.054893, 6601.752441], [92.553688, 12208.657227], [93.070282, 62246.351562], [95.085899, 254237.96875], [97.096603, 1569.716919], [97.101532, 60418.652344], [97.107903, 3101.287109], [105.000549, 5561.410156], [105.070084, 12008.811523], [106.032021, 3321.94751], [107.078407, 4764.164551], [107.085732, 93516.65625], [109.093674, 5284.007324], [109.095787, 4121.367676], [109.101357, 206280.546875], [109.108963, 6581.303223], [111.117081, 57171.277344], [111.124474, 4831.746582], [119.085693, 11676.880859], [121.092293, 5172.189453], [121.101181, 118575.820312], [123.107536, 3015.343262], [123.116783, 105321.914062], [125.132423, 29766.923828], [133.100876, 19235.298828], [134.005951, 3884.52002], [134.026871, 816899.5625], [135.108093, 3156.491211], [135.116638, 185171.0], [136.042633, 9387.760742], [137.121628, 2497.867676], [137.132248, 63793.171875], [137.141922, 4710.715332], [139.147934, 6052.304688], [147.116577, 34628.628906], [149.119873, 4862.416016], [149.123108, 3581.566895], [149.132278, 213774.3125], [149.144516, 5817.486328], [151.147919, 47116.558594], [161.132202, 28396.783203], [163.147812, 138264.921875], [163.161713, 3500.717773], [165.1633, 38714.34375], [174.057907, 33909.023438], [175.148071, 26246.082031], [177.163406, 60144.5625], [179.17923, 28403.107422], [189.163513, 55972.480469], [191.179062, 22632.791016], [193.194778, 30713.064453], [203.179184, 72074.921875], [205.194534, 28651.595703], [207.210464, 30591.980469], [217.194534, 44146.65625], [217.214142, 3247.427979], [219.210403, 15035.380859], [221.226364, 9018.862305], [231.210159, 23029.574219], [233.226486, 8743.483398], [235.241119, 6473.677246], [240.125443, 2613.231689], [243.210464, 5485.972656], [245.2258, 25492.308594], [247.241531, 13357.37793], [249.25708, 4595.806641], [252.277359, 2368.119141], [257.226196, 3599.453125], [259.242828, 12345.961914], [261.256927, 29753.849609], [270.342224, 2289.796631], [275.272339, 19577.162109], [287.271698, 5820.804199], [289.287842, 12844.37207], [301.289246, 5061.706055], [315.304199, 7479.54541], [329.319305, 4667.635742], [369.350952, 7819.879883], [371.366058, 194317.671875], [504.233521, 5614.503418], [504.385559, 880127.375], [507.416595, 2907.735352]], "ms2_explained_intensity": 0.788}, {"metadata": {"COMPOUND_NAME": "Homocysteine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "504.386000", "EXACTMASS": "503.38", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NO2S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28(15-18-35)29(33)34)13-16-30(22,4)27(24)14-17-31(25,26)5/h9,20-21,23-28,32,35H,6-8,10-19H2,1-5H3,(H,33,34)/t21-,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:3252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426774", "EXTRACTSCAN": "1388", "SCANS": "277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "277", "FORMULA": "C31H53NO2S", "INCHIAUX": "HWVLRLUKORWFGO-CAQJIDSVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0uea-5910040000-e06fa671363e1f18e6de"}, "peaks": [[53.03933, 1740.591675], [53.9076, 2022.572021], [55.052792, 2586.597412], [55.055111, 26471.464844], [56.01067, 2314.136475], [56.04282, 53293.988281], [57.0686, 2087.085693], [57.070709, 24441.869141], [67.051567, 3895.037109], [67.054947, 62881.871094], [69.06678, 3451.430176], [69.07058, 62678.878906], [71.082497, 3634.610596], [71.086166, 31831.558594], [79.054787, 32847.421875], [81.070473, 237097.96875], [81.074493, 2592.641846], [81.075653, 3458.927979], [83.08091, 2790.794189], [83.086067, 118444.578125], [83.091217, 3834.91748], [85.101662, 22122.771484], [85.672852, 2121.981445], [88.022041, 140248.9375], [88.026497, 1794.952148], [88.366547, 2531.980225], [90.01767, 3557.946533], [91.054588, 11584.12207], [92.54805, 5496.011719], [92.554321, 10936.65332], [93.070328, 77437.875], [95.049393, 2658.890869], [95.085953, 340336.625], [95.090637, 6259.041016], [96.089272, 2945.304932], [97.101532, 75844.820312], [105.000977, 4308.868164], [105.070122, 16356.099609], [107.078362, 2817.447754], [107.0858, 114627.75], [107.091232, 2013.616333], [107.093353, 2362.523682], [109.093697, 5293.667969], [109.10141, 246010.390625], [111.117081, 63863.472656], [119.0858, 16767.851562], [121.101227, 156157.875], [123.116837, 144826.359375], [123.126106, 2618.185059], [125.132477, 29960.058594], [126.094307, 3960.338135], [132.011261, 10326.389648], [133.10083, 23241.365234], [134.006531, 3647.953857], [134.009949, 4527.358887], [134.026901, 311238.21875], [135.031296, 2518.149414], [135.116684, 220283.75], [136.022461, 4936.220703], [137.132339, 68603.390625], [139.147919, 5084.627441], [147.116592, 56228.804688], [148.120148, 4192.020996], [149.119919, 5945.950684], [149.132309, 255398.3125], [151.147995, 53373.167969], [161.132248, 49333.050781], [162.135696, 4220.572266], [163.133865, 3631.330322], [163.147812, 170182.703125], [163.161957, 3060.530762], [165.163574, 38921.5625], [175.147888, 28386.677734], [177.151443, 1683.912964], [177.163483, 77967.359375], [177.178925, 2922.517334], [179.179413, 29901.894531], [187.147537, 4131.436035], [189.163513, 58478.214844], [191.179214, 26444.574219], [193.194931, 32272.486328], [201.162811, 2732.218262], [203.17926, 83208.859375], [205.195374, 29610.042969], [207.210541, 33192.125], [217.194595, 51917.59375], [219.210327, 23719.775391], [221.225372, 12334.28125], [231.210373, 23584.40625], [233.226242, 10427.248047], [235.241806, 7233.168457], [243.209671, 2546.959473], [245.225555, 29324.068359], [247.240189, 14223.505859], [249.255615, 2292.265137], [255.871979, 2475.444092], [257.224487, 2900.876465], [259.241852, 18808.761719], [261.257172, 37165.078125], [263.04657, 6436.101074], [273.257965, 3895.116943], [275.272491, 23576.472656], [287.272705, 6505.813477], [289.287811, 17540.130859], [301.289062, 4755.223145], [306.874634, 2595.273438], [315.304474, 7391.87793], [319.109985, 5136.450195], [329.321075, 4061.353271], [369.349457, 12496.415039], [370.354645, 4917.441895], [371.297546, 3978.582764], [371.366119, 199592.03125], [375.170654, 10868.523438], [378.079407, 2632.71582], [504.385529, 1053024.375], [504.466492, 6682.513672]], "ms2_explained_intensity": 0.7442}, {"metadata": {"COMPOUND_NAME": "Homocysteine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "504.386000", "EXACTMASS": "503.38", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NO2S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28(15-18-35)29(33)34)13-16-30(22,4)27(24)14-17-31(25,26)5/h9,20-21,23-28,32,35H,6-8,10-19H2,1-5H3,(H,33,34)/t21-,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:3198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426775", "EXTRACTSCAN": "1389", "SCANS": "278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "278", "FORMULA": "C31H53NO2S", "INCHIAUX": "HWVLRLUKORWFGO-CAQJIDSVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0uea-5910030000-1c3529c194503493cd57"}, "peaks": [[54.813591, 2125.060547], [55.055069, 53975.855469], [56.039791, 13301.3125], [56.04285, 100253.460938], [57.07074, 46442.246094], [58.99588, 2540.70459], [61.838291, 2263.546875], [62.726341, 2333.76123], [65.039284, 3701.421387], [65.58049, 2272.370361], [67.054947, 106483.3125], [67.058563, 4341.950684], [69.070587, 114034.328125], [71.0354, 2259.142334], [71.086243, 66618.46875], [77.039223, 4281.766602], [79.054787, 55212.820312], [81.070457, 444356.46875], [81.074173, 6759.981445], [81.075508, 6558.616699], [83.086067, 219363.25], [83.093361, 3723.808105], [85.1017, 38343.699219], [85.827583, 2591.049561], [86.006317, 3315.621582], [88.022049, 267368.21875], [88.029938, 4045.21167], [91.054527, 21690.060547], [92.552834, 12893.868164], [93.070328, 138448.234375], [95.049431, 6645.817871], [95.085938, 594539.1875], [97.10154, 140627.640625], [97.107872, 5444.978516], [100.298477, 2430.037354], [105.000771, 3533.344971], [105.070152, 28716.550781], [107.085747, 210127.109375], [109.064301, 3915.001465], [109.101387, 506113.9375], [111.117027, 129812.953125], [119.085709, 21923.025391], [121.101227, 282439.125], [123.116837, 265424.71875], [125.132477, 64554.289062], [126.094193, 4351.931641], [132.011353, 11029.742188], [133.101151, 43199.324219], [134.006088, 3692.330566], [134.026901, 697232.5], [135.116669, 408192.53125], [135.593964, 2589.118164], [137.121399, 3950.710205], [137.132278, 140241.8125], [137.143143, 4373.793945], [139.14798, 11081.53418], [147.116623, 83641.539062], [149.132294, 487686.96875], [151.075928, 3911.047607], [151.147949, 95749.023438], [153.090424, 5055.630859], [153.163712, 3682.546387], [161.132233, 59831.882812], [163.147812, 323835.46875], [165.163589, 78374.757812], [175.147751, 54101.085938], [177.163559, 148136.5], [179.178986, 51995.121094], [189.163422, 108560.625], [191.179077, 53626.832031], [193.176605, 3409.927979], [193.194733, 66317.320312], [203.159729, 5644.839844], [203.179184, 176855.765625], [205.194839, 63208.859375], [207.210342, 67686.234375], [217.194656, 93841.898438], [219.210388, 46129.476562], [221.225327, 23581.46875], [226.35701, 2823.655762], [231.137238, 3112.693604], [231.210358, 46398.496094], [233.22551, 18802.859375], [235.241806, 21499.666016], [243.211624, 7244.684082], [245.225891, 52890.699219], [247.241196, 26903.8125], [249.257843, 10406.660156], [257.226196, 6610.577148], [259.241699, 30693.871094], [261.257111, 73460.953125], [263.272095, 4041.506104], [273.256958, 8154.936523], [275.272736, 49842.417969], [287.272736, 13937.814453], [289.288391, 32934.101562], [301.288452, 11243.884766], [303.302338, 4077.425049], [315.304047, 13998.47168], [329.31842, 8409.910156], [369.351654, 8231.445312], [371.36618, 372091.9375], [443.875641, 3104.218018], [446.5401, 3596.104004], [502.123291, 3159.803467], [504.385681, 1922365.75], [504.444366, 24696.169922], [504.540741, 11963.607422]], "ms2_explained_intensity": 0.7503}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.402000", "EXACTMASS": "529.395", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H55NO2S/c1-7-19-37-21-30(31(35)36)34-25-15-17-32(5)24(20-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)33(28,6)18-16-29(26)32/h7,11,22-23,25-30,34H,1,8-10,12-21H2,2-6H3,(H,35,36)/t23-,25?,26+,27-,28+,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:3391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426776", "EXTRACTSCAN": "1390", "SCANS": "279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "279", "FORMULA": "C33H55NO2S", "INCHIAUX": "KHGLMJIDQPCLTO-IIWYVDAYSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00kb-2921000000-83c78ecf6dabae09615b"}, "peaks": [[53.039478, 17685.933594], [55.055061, 156739.09375], [57.06818, 12690.924805], [57.070751, 172829.09375], [58.93335, 19219.1875], [65.039413, 15849.776367], [67.05497, 386678.75], [67.058578, 20043.910156], [69.07058, 407375.6875], [69.073517, 8461.767578], [71.08622, 273943.75], [71.089447, 6732.752441], [73.011353, 165952.578125], [77.039322, 14380.261719], [78.046753, 10333.245117], [79.054817, 267833.1875], [79.059196, 16079.510742], [81.070473, 1694685.25], [81.074081, 33025.136719], [83.08609, 563029.0], [83.091164, 23819.472656], [85.10173, 153951.34375], [91.049881, 7473.644043], [91.054657, 355816.15625], [91.060371, 17526.683594], [92.335678, 10316.663086], [92.550392, 60714.253906], [92.556396, 20553.251953], [93.070297, 733851.3125], [94.35479, 9104.573242], [95.049652, 26255.482422], [95.085938, 1809916.125], [97.10154, 480748.28125], [99.026512, 9929.427734], [105.070137, 925808.25], [105.080513, 14480.046875], [107.08577, 899655.4375], [109.0653, 11954.304688], [109.101387, 1726949.375], [110.103943, 11168.56543], [111.11705, 463387.875], [113.132507, 11629.819336], [117.069603, 72338.632812], [119.076736, 23804.708984], [119.085617, 916469.5], [121.101219, 1011676.25], [123.107513, 17440.244141], [123.116837, 771041.5], [123.125969, 27268.998047], [125.13237, 238552.984375], [125.140877, 18990.296875], [127.147926, 22876.712891], [131.085373, 185777.203125], [133.101059, 1031467.625], [135.116699, 1986895.125], [137.132263, 302475.875], [139.148041, 48673.34375], [145.019836, 24352.320312], [145.031586, 623006.625], [145.100967, 317374.125], [145.111923, 20087.724609], [146.108276, 15153.394531], [147.116608, 3282029.0], [149.132309, 1319211.375], [151.147812, 299717.28125], [153.16362, 20842.068359], [156.165359, 11151.078125], [157.09993, 11766.864258], [159.116623, 379153.5625], [159.613632, 11508.143555], [161.132233, 2836618.5], [162.044312, 14452.549805], [162.05806, 244689.359375], [163.147812, 412696.28125], [165.163513, 322009.0], [171.116562, 12147.912109], [173.132233, 262217.4375], [174.058334, 33124.847656], [175.136322, 26970.060547], [175.147842, 1293781.5], [177.163467, 210807.421875], [179.179031, 287529.53125], [179.19371, 20342.9375], [185.132278, 11814.998047], [186.139999, 16636.380859], [187.147888, 312413.375], [189.163467, 588107.4375], [191.179031, 111175.242188], [193.194809, 238582.140625], [199.150345, 19641.980469], [200.073883, 32272.111328], [200.156448, 29107.925781], [201.163376, 508657.5], [203.159851, 22758.539062], [203.179245, 547584.75], [205.194702, 246188.46875], [207.210556, 139397.59375], [215.179108, 727187.0625], [217.194595, 338750.53125], [219.210388, 352397.6875], [221.226349, 71959.171875], [229.194626, 387842.5], [231.210114, 67477.734375], [233.205338, 9569.739258], [233.225739, 396015.4375], [235.242874, 63458.3125], [241.194824, 27348.121094], [243.21022, 741962.5], [245.225311, 139414.375], [247.241562, 327956.25], [255.209869, 35723.472656], [257.198456, 10937.404297], [257.225708, 435368.75], [259.241547, 456003.0], [259.26947, 22154.160156], [261.257141, 138513.34375], [271.240875, 60471.625], [273.257111, 276927.15625], [275.274292, 22130.695312], [285.256836, 64696.414062], [287.272614, 357667.78125], [299.271576, 51351.261719], [301.288574, 34613.449219], [313.288239, 106294.898438], [327.302734, 30321.396484], [369.350647, 4881766.0], [369.446136, 35447.492188], [386.376617, 30609.587891], [506.615021, 12078.214844], [530.401367, 400226.15625]], "ms2_explained_intensity": 0.9532}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "460.396000", "EXACTMASS": "459.39", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C30H53NS/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-19-32-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,31H,7-9,11-20H2,1-6H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426777", "EXTRACTSCAN": "1391", "SCANS": "280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "280", "FORMULA": "C30H53NS", "INCHIAUX": "CETRBDDKWRBFNC-HBOBSPHKSA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-03di-6610900000-f8193e8593a641d93212"}, "peaks": [[51.152569, 5146.493164], [51.155109, 41589.054688], [55.05505, 9644.598633], [57.070671, 8253.075195], [57.255852, 1644.062866], [61.011379, 11630.405273], [64.557648, 1547.716797], [67.054901, 20861.933594], [69.070602, 21330.410156], [71.08609, 7105.887695], [75.026932, 14167.532227], [78.873947, 2055.468018], [79.054764, 12377.612305], [80.092628, 1821.331055], [81.065613, 3826.932129], [81.07045, 79125.882812], [83.086029, 34386.1875], [85.1017, 5478.936523], [90.037666, 211982.484375], [91.05471, 6068.556152], [92.053452, 2737.940674], [92.553917, 7296.981445], [93.070328, 21972.373047], [95.085953, 100595.421875], [97.10157, 19568.121094], [105.069977, 5036.941895], [105.133629, 1816.459106], [107.085777, 35272.816406], [109.101463, 72713.226562], [110.354568, 1972.788574], [111.117081, 17254.607422], [119.08567, 5373.902832], [121.101303, 48960.199219], [121.107826, 1362.685059], [123.116821, 39608.835938], [125.132492, 6111.541504], [130.06813, 4688.85498], [133.100861, 10907.408203], [135.106552, 3373.719238], [135.116714, 61029.46875], [136.657623, 1832.192139], [137.132187, 17675.496094], [139.148148, 2266.681396], [147.116272, 16602.738281], [149.120026, 2611.347656], [149.132309, 69587.859375], [151.148239, 11121.686523], [155.601196, 2322.724609], [159.116074, 3794.178467], [161.132202, 15309.017578], [163.147705, 42656.976562], [163.160339, 3359.567139], [165.164078, 8012.905273], [173.133484, 2166.134521], [173.568039, 2005.563843], [175.148529, 10942.231445], [177.163452, 19860.787109], [179.179016, 6710.430176], [189.163651, 17834.609375], [191.17981, 5292.246582], [193.194885, 10233.535156], [196.091278, 2099.709229], [201.164185, 2284.454102], [203.179047, 23812.064453], [205.195358, 7660.152832], [207.210709, 4790.277344], [215.178177, 2145.102539], [217.19455, 15504.771484], [219.210358, 5090.305176], [221.226425, 2564.894043], [231.210983, 5783.171387], [233.225708, 3742.486084], [243.209732, 2787.078369], [245.226028, 5349.721191], [247.242172, 5749.635254], [259.241455, 3695.454346], [261.257172, 10640.609375], [275.273499, 5193.326172], [289.290802, 3882.83667], [301.289001, 2378.045654], [315.304596, 2021.055054], [369.351776, 13554.597656], [371.366302, 34529.722656], [398.832855, 2208.825439], [400.391602, 4352.485352], [401.337738, 3706.574219], [429.353058, 4977.785156], [460.395966, 850654.1875]], "ms2_explained_intensity": 0.5526}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "460.396000", "EXACTMASS": "459.39", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C30H53NS/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-19-32-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,31H,7-9,11-20H2,1-6H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426778", "EXTRACTSCAN": "1392", "SCANS": "281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "281", "FORMULA": "C30H53NS", "INCHIAUX": "CETRBDDKWRBFNC-HBOBSPHKSA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-03di-7810900000-3b5c6306cf804fb2e703"}, "peaks": [[51.1511, 3876.747559], [51.152439, 14913.030273], [51.15509, 113636.953125], [51.940739, 2130.355225], [55.055069, 32776.90625], [57.070702, 28928.212891], [59.676331, 2186.885498], [59.680031, 1899.668091], [61.011429, 24289.941406], [67.051537, 4538.725098], [67.054947, 58885.632812], [69.070587, 61398.878906], [70.065697, 2835.02124], [71.086182, 32514.275391], [75.02697, 22145.646484], [79.05471, 25288.546875], [81.070442, 232893.03125], [81.074127, 4107.045898], [83.086067, 126300.6875], [83.091202, 3555.260498], [85.10173, 16717.886719], [88.021889, 4600.0625], [90.037666, 566743.25], [91.05471, 10300.792969], [92.549042, 16031.137695], [92.555656, 9844.662109], [93.070328, 78121.78125], [95.049477, 3039.54834], [95.085922, 335458.25], [97.10154, 78066.296875], [97.107857, 3006.031494], [104.05291, 2850.023193], [105.069847, 14970.166992], [107.074867, 2692.549072], [107.085777, 115134.421875], [109.093681, 5887.063477], [109.101387, 282034.40625], [111.117043, 59477.566406], [115.096977, 5016.743164], [119.085457, 16610.587891], [121.092323, 4485.131836], [121.101242, 151529.203125], [123.116814, 133439.828125], [125.132347, 34002.90625], [130.068588, 19095.033203], [131.361084, 2346.652588], [133.100983, 23422.107422], [135.116653, 220426.09375], [137.121613, 2229.473389], [137.124237, 1396.929565], [137.132278, 66244.5625], [139.148117, 7005.533691], [143.726181, 2227.707031], [145.100845, 2142.578857], [147.116638, 43941.386719], [149.119766, 5489.842773], [149.132278, 257026.0625], [151.147949, 52182.597656], [161.132156, 31053.646484], [163.133759, 5688.097168], [163.136826, 3205.988037], [163.147781, 164032.359375], [163.162201, 3554.125977], [165.163406, 34301.527344], [165.176987, 2922.918945], [175.147949, 25994.003906], [177.163345, 64843.441406], [178.16922, 2667.825684], [179.178864, 23928.994141], [187.148056, 4369.47998], [189.163483, 59115.972656], [189.179428, 4555.881836], [191.179138, 27794.935547], [193.195053, 37253.449219], [203.159943, 3669.359619], [203.179138, 73404.898438], [205.194763, 25549.974609], [207.210358, 34110.171875], [208.790237, 2789.055176], [217.194687, 54099.980469], [219.209839, 21769.496094], [221.226456, 8799.90332], [231.210693, 19118.251953], [233.226547, 7854.566406], [235.24176, 6412.383789], [245.225876, 20573.195312], [247.242798, 12737.888672], [249.257614, 4204.239258], [252.300156, 2451.776123], [255.584763, 2148.735596], [259.240845, 14582.553711], [261.257111, 41933.433594], [275.27243, 27515.763672], [287.274231, 6535.739258], [289.289276, 9781.632812], [293.664429, 2520.593262], [294.731171, 3010.826904], [301.287048, 3555.263184], [315.304749, 5621.209961], [329.318787, 4979.357422], [369.350861, 10819.802734], [371.36615, 149170.53125], [429.354095, 5967.62793], [460.261414, 15231.851562], [460.287781, 10926.962891], [460.395874, 2188065.75], [460.50354, 13745.594727], [460.529633, 15913.426758], [460.568207, 5667.607422], [476.09787, 2708.917969]], "ms2_explained_intensity": 0.6017}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "460.397000", "EXACTMASS": "459.39", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C30H53NS/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-19-32-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,31H,7-9,11-20H2,1-6H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426779", "EXTRACTSCAN": "1393", "SCANS": "282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "282", "FORMULA": "C30H53NS", "INCHIAUX": "CETRBDDKWRBFNC-HBOBSPHKSA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-001i-9832100000-657f8b4db91a551643c2"}, "peaks": [[51.023991, 209406.296875], [51.15258, 428729.9375], [51.155128, 1849655.375], [53.039471, 340688.84375], [55.052639, 284704.65625], [55.055031, 1995117.0], [57.068199, 290437.1875], [57.070709, 2613010.5], [65.039337, 347090.96875], [67.051483, 517060.5], [67.05497, 6317409.5], [67.158211, 199880.5625], [69.070633, 5428634.0], [71.086273, 4068273.5], [75.02697, 38075928.0], [76.647957, 204741.9375], [77.039337, 309437.4375], [79.050194, 456871.28125], [79.054817, 10360800.0], [81.057831, 386184.21875], [81.060654, 903235.8125], [81.07048, 148199664.0], [81.078209, 534289.125], [81.080421, 1194693.75], [83.08606, 6882649.0], [85.101692, 2473179.75], [90.037727, 635320.125], [90.82106, 224831.59375], [91.054619, 5315965.5], [92.053307, 5755549.0], [92.554092, 946972.25], [93.065514, 260979.84375], [93.070343, 15355826.0], [95.049393, 1360215.625], [95.085968, 24683744.0], [97.101593, 6749284.5], [105.070168, 10892724.0], [107.078323, 503608.3125], [107.085793, 15860632.0], [109.095711, 428113.3125], [109.10144, 20875898.0], [111.117058, 6502256.0], [117.070023, 861861.9375], [119.076874, 333305.4375], [119.085663, 10971003.0], [121.092308, 355699.84375], [121.101273, 12558699.0], [123.116882, 9676675.0], [125.132538, 3193884.25], [127.147987, 553898.9375], [130.068634, 2885921.25], [131.085342, 2491911.0], [132.092667, 299124.625], [133.101074, 13010791.0], [135.116714, 19299896.0], [137.132324, 4821396.0], [139.148148, 523657.40625], [145.101059, 4251712.0], [147.107407, 491415.84375], [147.116653, 27239144.0], [149.123459, 152828.0625], [149.132339, 14980272.0], [149.144577, 408192.96875], [151.147827, 3199932.5], [159.116776, 4060359.5], [161.132263, 24630986.0], [163.147842, 6933555.0], [165.163605, 3263392.25], [173.132248, 3784285.0], [175.136032, 291758.03125], [175.147934, 15909840.0], [177.163589, 3105934.75], [179.179214, 3938106.5], [187.147781, 4460192.5], [189.14621, 290077.875], [189.150513, 186488.703125], [189.163467, 10117635.0], [191.179123, 1965307.375], [193.194839, 3821745.0], [201.163513, 7329480.5], [203.159958, 474791.96875], [203.17926, 10024936.0], [205.194855, 2739343.25], [207.210373, 2740173.75], [215.15741, 239941.796875], [215.161041, 149425.140625], [215.179077, 9748325.0], [215.200012, 377756.1875], [217.194885, 3711008.75], [219.210526, 3888885.0], [221.226303, 846132.0625], [229.194534, 7834994.5], [231.210236, 1109034.875], [233.225906, 5171858.5], [235.242111, 586402.5625], [241.194992, 682224.9375], [243.210266, 12150227.0], [245.226105, 1623569.125], [247.24115, 2083226.0], [255.210449, 374855.0625], [257.225922, 5091891.0], [257.251099, 455607.46875], [259.24176, 5456987.5], [261.257446, 1907370.375], [271.241882, 997662.8125], [273.257202, 4429170.5], [275.273499, 775971.3125], [285.259094, 1386243.5], [285.285431, 254473.078125], [287.272491, 5936124.5], [289.288696, 445524.21875], [299.273071, 977847.375], [301.288391, 4176570.5], [303.304688, 439984.46875], [313.287994, 2018728.5], [369.350739, 61064336.0], [426.980804, 276939.46875], [460.395966, 35912896.0]], "ms2_explained_intensity": 0.9008}, {"metadata": {"COMPOUND_NAME": "proanolamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "444.419000", "EXACTMASS": "443.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-7-19-32)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,31-32H,6-9,11-20H2,1-5H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426780", "EXTRACTSCAN": "1394", "SCANS": "283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "283", "FORMULA": "C30H53NO", "INCHIAUX": "VBLSUHULGVPDCL-HBOBSPHKSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-001l-9832200000-f25ea3e6129b9beb9e0f"}, "peaks": [[53.039379, 191879.171875], [55.012741, 67561.75], [55.055111, 550316.5625], [57.070751, 1150364.875], [58.06599, 1178537.125], [65.03923, 99417.507812], [67.051483, 154305.578125], [67.05497, 2345135.0], [69.070633, 1900670.5], [70.065727, 296381.09375], [71.086227, 1673978.375], [74.060829, 150274.265625], [75.585548, 69854.664062], [76.07634, 7620788.0], [76.082657, 113105.09375], [79.050217, 184411.0625], [79.054848, 3910810.5], [81.060623, 311780.5625], [81.07048, 53978740.0], [81.078407, 259695.46875], [81.080406, 361416.15625], [83.086113, 2376245.25], [83.091057, 141960.015625], [85.101761, 751376.125], [89.297394, 77516.804688], [91.054688, 1961957.375], [91.060349, 140940.125], [92.548447, 237146.09375], [92.554657, 228275.515625], [93.070343, 5954056.5], [95.049637, 497032.21875], [95.08596, 8473274.0], [96.080917, 237619.5625], [97.10157, 2538795.0], [101.862717, 75010.804688], [105.045242, 132520.625], [105.064499, 50725.40625], [105.070168, 4206247.5], [107.078392, 187400.375], [107.085793, 5273829.5], [107.339127, 70891.195312], [109.095512, 143687.90625], [109.10141, 7333207.0], [110.311577, 92875.992188], [111.117027, 2036941.0], [111.124527, 149549.453125], [114.083473, 138973.421875], [114.091553, 2984993.5], [117.070168, 281866.5], [119.076942, 121815.484375], [119.085648, 3886263.5], [121.092194, 166503.5625], [121.101242, 4549058.5], [123.116821, 3208820.5], [125.132584, 1217966.75], [127.147873, 212376.875], [131.085312, 970869.875], [133.101059, 4455652.5], [133.111313, 152347.875], [135.116699, 6389902.5], [136.912415, 70715.0], [137.13237, 1555580.75], [137.142029, 142265.734375], [139.148483, 200445.078125], [145.101028, 1446269.25], [147.107132, 153565.671875], [147.116608, 8758711.0], [149.123428, 77184.515625], [149.132355, 4977634.0], [149.144501, 170659.75], [151.147873, 1194663.875], [157.193039, 97714.671875], [159.116608, 1483632.875], [161.121201, 117365.5], [161.132233, 8305844.5], [163.147751, 2304978.75], [165.163605, 1101156.75], [172.304153, 88593.5625], [173.132278, 1043926.75], [175.13591, 68694.234375], [175.147888, 5342554.5], [177.163803, 1076876.125], [179.179062, 1329547.25], [180.384827, 84326.632812], [187.147842, 1611106.625], [189.145966, 122884.71875], [189.149796, 62279.597656], [189.163513, 3687389.5], [191.179459, 537292.3125], [193.194778, 1389047.125], [199.147079, 95640.0625], [201.163437, 2404004.25], [203.179199, 3158950.5], [205.194809, 957284.3125], [207.210037, 805343.875], [215.179108, 2710757.0], [217.194794, 1343849.25], [218.51976, 87539.429688], [219.210098, 1072428.375], [221.226257, 231454.953125], [229.194839, 2776601.0], [229.217987, 131391.296875], [231.209656, 381181.28125], [233.225876, 1552303.125], [235.241653, 243659.03125], [241.194351, 244497.796875], [243.190414, 65941.90625], [243.210266, 3729317.0], [243.235199, 194039.296875], [245.226334, 569746.875], [247.241684, 892615.0], [249.256851, 112938.398438], [255.21077, 109761.140625], [257.22583, 1811398.0], [259.241364, 1902617.0], [261.257355, 660931.375], [271.241974, 471068.03125], [273.257416, 1492611.0], [275.27301, 311423.65625], [275.84198, 96529.984375], [285.256409, 542290.125], [287.272736, 1912866.875], [289.289124, 141406.671875], [299.272034, 425000.125], [301.288177, 1273137.625], [303.303802, 158073.375], [313.288177, 666968.875], [327.303864, 171630.890625], [369.350739, 21034672.0], [369.447662, 130227.148438], [444.291138, 144455.0625], [444.418976, 22643004.0], [448.844818, 96010.78125]], "ms2_explained_intensity": 0.8427}, {"metadata": {"COMPOUND_NAME": "Methylhistamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.461000", "EXACTMASS": "495.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N3/c1-23(2)8-7-9-24(3)29-12-13-30-28-11-10-25-20-27(36(6)19-16-26-21-34-22-35-26)14-17-32(25,4)31(28)15-18-33(29,30)5/h21-25,27-31H,7-20H2,1-6H3,(H,34,35)/t24-,25?,27?,28+,29-,30+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426781", "EXTRACTSCAN": "1395", "SCANS": "284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "284", "FORMULA": "C33H57N3", "INCHIAUX": "KMKANYJUOSQDNF-JFBFUDPXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0002-2511900000-811ede5e10f1b6510d1b"}, "peaks": [[53.191978, 1693.507324], [55.162331, 9966.623047], [57.07056, 1548.921509], [57.509838, 1484.305298], [59.554371, 1516.533447], [69.070511, 2545.932373], [69.236877, 1798.252563], [69.384033, 1634.735474], [69.805267, 1455.128784], [81.070419, 7541.705566], [83.086113, 2393.320312], [89.060181, 2229.197754], [92.551018, 7406.972656], [93.070107, 5184.714844], [95.08593, 13397.774414], [97.101593, 2778.454346], [99.091942, 4395.991211], [105.070297, 5363.841797], [107.085762, 5629.6875], [109.101601, 9829.980469], [111.117577, 2104.390137], [119.085411, 3158.5271], [121.101219, 6851.00293], [123.116959, 4067.749268], [125.133438, 1615.529297], [128.11824, 5615.362793], [133.085312, 2559.93335], [133.101273, 3991.716797], [135.116699, 7000.808105], [147.116318, 20078.474609], [149.132309, 9678.179688], [159.116806, 3275.680664], [161.131973, 20056.833984], [163.148056, 2392.663574], [175.147903, 6482.463867], [189.163773, 2914.874268], [201.161896, 3246.625], [204.387115, 2017.053345], [215.179291, 4428.78125], [217.193695, 1844.234985], [222.621124, 1847.6698], [243.210846, 2562.230713], [257.226868, 3329.823242], [273.258545, 2361.798584], [287.274963, 2258.274902], [369.350922, 38350.734375], [398.378021, 4576.229492], [412.411835, 1992.410156], [455.31369, 3156.889648], [496.461395, 203513.046875]], "ms2_explained_intensity": 0.4738}, {"metadata": {"COMPOUND_NAME": "proanolamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "446.435000", "EXACTMASS": "445.428", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H55NO/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-7-19-32)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28,31-32H,6-20H2,1-5H3/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426782", "EXTRACTSCAN": "1396", "SCANS": "285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "285", "FORMULA": "C30H55NO", "INCHIAUX": "TYCKSCCMIBWADQ-WHCWVIOUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0002-3300900000-f84b7b945611907de55a"}, "peaks": [[53.16766, 93039.09375], [55.055069, 1758824.75], [57.070702, 1302804.375], [58.065941, 4578897.0], [65.039558, 112323.898438], [67.051537, 196673.046875], [67.054977, 3269191.25], [69.07061, 3083362.75], [71.086273, 1281785.125], [72.037331, 98585.195312], [75.026932, 426933.34375], [76.076332, 17136652.0], [76.485832, 98276.695312], [79.05481, 1489304.5], [81.070457, 11173860.0], [81.075607, 101232.648438], [83.080879, 142708.578125], [83.086067, 6928567.5], [83.091164, 207351.328125], [83.093513, 124097.492188], [85.101723, 555771.1875], [91.054611, 523372.46875], [92.548698, 273602.71875], [92.554993, 322619.3125], [93.065422, 82354.492188], [93.07032, 4316175.0], [95.049812, 199503.984375], [95.085938, 16838652.0], [97.096428, 70768.101562], [97.101532, 3656348.75], [97.10791, 144446.3125], [105.07019, 819034.25], [107.078247, 193855.3125], [107.085762, 5912232.0], [109.093582, 275854.71875], [109.101402, 13297480.0], [111.117058, 1976843.5], [111.606323, 320006.40625], [114.068283, 96591.398438], [119.085693, 638319.5625], [121.10125, 7175799.0], [123.109543, 134147.421875], [123.116821, 5461842.0], [125.132439, 827610.4375], [133.100891, 1160347.125], [135.116669, 9781980.0], [137.132309, 2616478.0], [139.147766, 160637.453125], [147.116745, 1940721.25], [149.119919, 263038.71875], [149.122543, 172086.1875], [149.132294, 9378855.0], [151.147964, 1428689.5], [161.132202, 1499074.625], [163.147842, 6138827.5], [163.161987, 122916.179688], [165.163559, 1078442.375], [175.147827, 1241463.25], [177.1633, 2070287.375], [179.178986, 716288.125], [189.163696, 1906260.75], [191.178787, 646563.5625], [193.194687, 797754.4375], [201.855118, 101758.328125], [203.179245, 2798091.75], [203.196945, 176028.4375], [205.195389, 777510.9375], [207.210846, 843611.8125], [217.194656, 1530486.125], [219.210739, 629989.0], [221.226334, 190066.546875], [231.211014, 781009.5625], [233.225922, 233119.1875], [245.226303, 451193.53125], [247.241379, 378828.21875], [259.242035, 399130.09375], [261.256439, 965132.625], [275.271881, 603257.5625], [287.273163, 134605.875], [289.288513, 355306.15625], [315.302917, 241398.40625], [371.365875, 2907388.5], [400.185547, 110132.273438], [446.269409, 453236.3125], [446.305328, 1470203.0], [446.331085, 857839.1875], [446.43457, 196735168.0], [446.537048, 1333366.0], [446.562836, 1477190.5], [446.599091, 467657.875], [446.635834, 203063.203125], [446.670319, 170252.359375]], "ms2_explained_intensity": 0.367}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.412000", "EXACTMASS": "461.406", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C30H55NS/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-19-32-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28,31H,7-20H2,1-6H3/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426783", "EXTRACTSCAN": "1397", "SCANS": "286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "286", "FORMULA": "C30H55NS", "INCHIAUX": "QVQTXPJAUGJTGQ-WHCWVIOUSA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-03fr-9300700000-e4ae30765bd879088641"}, "peaks": [[51.376411, 1670351.125], [51.379101, 11465746.0], [53.375729, 166218.515625], [53.469749, 195419.953125], [55.05508, 2314257.5], [55.05764, 300667.84375], [57.070751, 1741116.75], [58.99572, 465807.125], [60.003689, 460009.78125], [64.935753, 180485.8125], [67.051483, 379271.34375], [67.054947, 4721870.0], [69.066887, 234888.21875], [69.07061, 4550569.0], [71.086357, 1736042.875], [75.01812, 945571.125], [75.019989, 592708.1875], [75.02697, 162963248.0], [75.033867, 1229296.25], [75.035912, 1044021.125], [75.038231, 392268.375], [75.043663, 205038.890625], [77.477654, 200262.5625], [79.054787, 2332553.0], [81.070473, 16182188.0], [83.086067, 8794592.0], [83.091103, 300159.625], [85.101784, 906357.4375], [91.054916, 766238.625], [92.053299, 7132021.5], [92.551888, 2280181.0], [93.070343, 5735712.0], [95.085953, 21880280.0], [97.101593, 4466986.5], [105.070152, 881169.4375], [106.478027, 247005.125], [107.08577, 8490635.0], [109.093628, 425669.34375], [109.09565, 294834.59375], [109.101402, 16318356.0], [109.109093, 531309.8125], [111.117149, 2868965.75], [115.600883, 394546.4375], [118.739868, 212087.0625], [119.085663, 686614.25], [120.042137, 199472.75], [121.092262, 292407.34375], [121.101288, 9532881.0], [123.10778, 339213.0], [123.116852, 7736917.0], [125.132477, 1580077.5], [133.101303, 1401674.125], [135.106293, 487663.1875], [135.116699, 11408386.0], [137.132324, 3687317.75], [139.148621, 253568.546875], [147.116653, 2776372.75], [149.119675, 362028.65625], [149.123398, 205317.109375], [149.132324, 14420919.0], [149.144547, 440642.9375], [151.147888, 2297915.75], [161.132599, 1959499.75], [163.133667, 288361.5625], [163.136002, 135743.484375], [163.147873, 8566102.0], [163.16185, 292630.0], [165.16304, 1214416.75], [175.147644, 1752048.75], [177.163391, 3339736.0], [179.17926, 886826.875], [189.16333, 3144214.0], [191.17981, 1169338.5], [193.195526, 1438717.0], [203.179153, 3559138.0], [205.195236, 985156.625], [207.210175, 1125568.75], [217.194946, 2269447.0], [219.211044, 488722.625], [231.210434, 707712.4375], [233.227081, 249003.40625], [245.225739, 1063715.0], [247.241409, 635206.4375], [249.256653, 234293.21875], [259.241913, 666106.3125], [261.256805, 1707030.125], [275.273193, 1074918.75], [289.2883, 709558.6875], [315.306488, 395316.34375], [329.316254, 254128.9375], [371.366241, 5720951.0], [399.557953, 250078.734375], [414.409576, 1073495.25], [450.828674, 257675.609375], [462.411591, 230874768.0], [462.547699, 1474404.125]], "ms2_explained_intensity": 0.5567}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.412000", "EXACTMASS": "461.406", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C30H55NS/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-19-32-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28,31H,7-20H2,1-6H3/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426784", "EXTRACTSCAN": "1398", "SCANS": "287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "287", "FORMULA": "C30H55NS", "INCHIAUX": "QVQTXPJAUGJTGQ-WHCWVIOUSA-N", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-03fr-9400800000-187a5f99313df1beff46"}, "peaks": [[51.37648, 4162.042969], [51.379101, 26519.761719], [55.055038, 5894.022949], [57.070629, 3499.833496], [67.054909, 12034.030273], [69.070511, 10409.758789], [70.870949, 1805.764404], [71.086243, 4641.049805], [75.02697, 316593.75], [76.865532, 1734.542236], [79.054939, 4845.648438], [79.286774, 1827.142944], [79.854828, 1861.474121], [81.065697, 2902.607666], [81.070427, 46387.765625], [81.075043, 2790.327148], [82.073959, 4520.116699], [83.086082, 17551.253906], [92.053253, 14930.504883], [92.551392, 20043.275391], [93.070396, 16991.6875], [95.085953, 54972.855469], [97.10157, 10478.271484], [104.1632, 1713.533081], [105.07, 3443.866943], [107.085609, 19413.183594], [109.101379, 40172.226562], [109.108124, 3363.703125], [111.117233, 8151.46582], [114.43306, 1708.605713], [115.600227, 1967.049438], [119.023323, 1694.425171], [119.086014, 3059.433838], [121.101143, 24885.230469], [121.109337, 1990.647827], [123.116943, 16240.756836], [125.132477, 2492.777832], [131.495544, 2113.198486], [133.101227, 6269.241211], [135.116699, 28303.642578], [137.132645, 8381.09375], [147.116974, 8458.270508], [149.132217, 30082.832031], [149.14296, 2393.150879], [151.148514, 6121.446289], [161.132294, 6524.33252], [163.147949, 20215.753906], [165.163269, 4318.783691], [175.14798, 3880.965332], [177.163773, 7832.166016], [179.179962, 2212.395264], [189.164047, 5480.616699], [191.180527, 2438.812744], [193.195572, 4244.597168], [203.179871, 6248.019531], [207.211212, 3136.542725], [217.196365, 4553.96875], [223.06337, 3915.751709], [225.043274, 6504.390625], [245.225876, 2795.5354], [251.597946, 2077.95874], [261.259125, 2888.94458], [299.061737, 6558.217285], [369.352417, 3138.548584], [371.366486, 13644.536133], [371.410828, 2665.602783], [462.411499, 542704.875]], "ms2_explained_intensity": 0.5295}, {"metadata": {"COMPOUND_NAME": "Cysteine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.370000", "EXACTMASS": "489.364", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51NO2S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-34)28(32)33)13-15-29(21,4)26(23)14-16-30(24,25)5/h9,19-20,22-27,31,34H,6-8,10-18H2,1-5H3,(H,32,33)/t20-,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426785", "EXTRACTSCAN": "1399", "SCANS": "288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "288", "FORMULA": "C30H51NO2S", "INCHIAUX": "OTRSIRJSKOFXSJ-SMVCSHJZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-056r-2901600000-0297a3aa536c29f42c04"}, "peaks": [[50.025501, 1331.634399], [54.485401, 2724.605469], [55.05489, 2342.181152], [56.750118, 1378.869141], [57.658089, 1358.930786], [59.98996, 1527.044556], [67.054718, 2872.918945], [69.070442, 4076.62085], [71.086159, 3565.770752], [71.881493, 1453.52356], [75.027039, 3017.902344], [75.353577, 1595.568604], [79.054863, 2111.681641], [81.07045, 13598.551758], [81.185364, 1587.757324], [83.086014, 6125.355957], [91.054497, 4409.035645], [92.553879, 6346.883789], [93.07029, 9770.358398], [95.085831, 15350.43457], [96.915047, 1675.911011], [97.101311, 3047.483154], [105.07029, 8628.554688], [107.085838, 10090.161133], [108.047997, 153551.625], [108.058853, 2571.833496], [109.101753, 9119.583008], [111.116768, 2770.830078], [119.085548, 5431.299805], [121.064857, 4732.699707], [121.101143, 7584.283203], [123.116783, 5031.633789], [131.085419, 8300.244141], [133.100967, 7197.069824], [135.116913, 10797.105469], [136.111908, 3295.011963], [137.132721, 2486.690186], [143.085403, 5418.897461], [145.100922, 7392.549805], [147.116592, 6783.520508], [149.132431, 6705.604004], [155.085266, 3152.420166], [157.100876, 13816.850586], [159.116135, 6185.62207], [161.131882, 4599.833496], [163.148193, 4557.958496], [163.243347, 2149.943115], [167.323776, 2078.912109], [169.1008, 3066.952148], [171.116516, 6337.189453], [171.325302, 1745.912231], [175.110641, 2071.381348], [185.132736, 4558.612793], [187.147659, 3195.59375], [191.179382, 2880.431396], [197.131882, 2228.080078], [199.147064, 4714.811035], [205.197464, 2300.948975], [211.148407, 2649.048584], [211.610535, 2517.371582], [239.178848, 3248.852051], [245.225418, 2827.446289], [247.24173, 3436.521973], [253.193558, 2780.244141], [325.287598, 6360.878418], [365.272644, 1823.127686], [365.317413, 11383.107422], [369.264191, 2009.945435], [383.329865, 21779.019531], [399.34726, 3451.182129], [401.482513, 1942.930664], [408.361237, 5384.713867], [412.354736, 3256.90625], [426.372131, 156909.8125], [426.431885, 2068.236572], [427.382416, 3366.864258], [472.356506, 5096.990234], [490.366516, 49709.046875], [504.428894, 2036.501587]], "ms2_explained_intensity": 0.6618}, {"metadata": {"COMPOUND_NAME": "Glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.445000", "EXACTMASS": "549.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426786", "EXTRACTSCAN": "1400", "SCANS": "289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "289", "FORMULA": "C33H59NO5", "INCHIAUX": "SQVKFBNZUGFWLC-DOVHVZPTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0f89-5900070000-bbb6719aaac3d158f998"}, "peaks": [[53.039459, 3033.473389], [55.055099, 27928.470703], [56.050282, 5926.866211], [57.070709, 28062.169922], [59.156071, 4819.185059], [59.15929, 60021.050781], [60.045231, 44301.8125], [61.029411, 2600.581299], [61.157009, 5788.490234], [61.160488, 65652.734375], [66.217712, 2200.142822], [67.054939, 62270.167969], [68.050209, 5921.601562], [69.034103, 7031.209473], [69.066841, 3092.403564], [69.070587, 59018.515625], [70.065598, 9747.302734], [71.08625, 24445.546875], [72.045067, 88359.46875], [79.054817, 34005.25], [80.049858, 7361.164551], [81.033829, 5331.963867], [81.070457, 220846.984375], [81.074692, 2597.388672], [81.829582, 2284.796875], [82.073769, 4640.0625], [83.086067, 105806.359375], [84.039909, 4105.888184], [84.044937, 139828.75], [85.028877, 35740.433594], [85.101723, 12318.580078], [86.06044, 10050.098633], [90.055672, 3784.011475], [91.054497, 13904.874023], [92.551247, 22768.128906], [93.064491, 4699.255859], [93.07029, 85609.75], [95.085938, 304050.6875], [95.091133, 3015.498779], [95.092537, 4740.088379], [96.044746, 29358.246094], [97.028671, 21217.40625], [97.052368, 2693.232422], [97.101532, 60393.367188], [98.060333, 39631.683594], [102.05526, 8119.428223], [105.07003, 15668.429688], [107.078262, 4231.194336], [107.085762, 119583.679688], [108.044342, 5541.911621], [109.101402, 224536.359375], [109.106903, 2738.200928], [111.117012, 47482.265625], [114.055191, 26925.974609], [115.038803, 6904.823242], [116.070686, 6254.203613], [119.0858, 16269.666016], [121.092377, 5860.716309], [121.101242, 143102.453125], [121.108177, 2322.793945], [123.107643, 3833.597168], [123.116852, 115765.203125], [123.124039, 2081.371094], [123.126007, 3376.672852], [125.132294, 20083.181641], [126.054947, 67066.609375], [127.039062, 30097.089844], [133.101089, 22198.175781], [135.116684, 182953.984375], [137.132248, 53750.644531], [137.608704, 3314.806152], [144.065369, 133801.53125], [145.049133, 8250.483398], [147.116638, 42519.636719], [149.132309, 203018.75], [149.144653, 6199.66748], [149.205276, 2726.248291], [151.147964, 35060.882812], [161.132156, 29117.191406], [162.075806, 586299.1875], [162.135086, 3424.519531], [163.147842, 124247.078125], [163.161682, 3767.693115], [165.163803, 21330.052734], [175.147949, 27769.009766], [176.09256, 2956.316162], [177.163559, 54957.644531], [179.178986, 17687.679688], [179.24231, 2688.572021], [180.086319, 147933.5625], [180.102448, 5389.134277], [182.102142, 5054.93457], [189.163635, 50212.75], [191.179199, 18391.025391], [193.195236, 25146.994141], [203.179291, 57759.917969], [205.194214, 14349.788086], [207.210251, 21528.466797], [217.194351, 37595.300781], [219.210327, 14953.650391], [221.226501, 7794.742676], [231.209625, 13272.927734], [233.226013, 7007.744629], [234.198776, 2775.567139], [235.241684, 5377.844238], [243.208862, 3899.773193], [245.226013, 16248.297852], [247.241852, 10304.774414], [259.241058, 9643.178711], [261.257721, 24274.050781], [275.273987, 16491.712891], [287.274963, 3598.000244], [289.28833, 8745.8125], [292.03421, 2753.729736], [295.475708, 2835.228516], [301.28891, 2940.885986], [315.304382, 5118.392578], [369.350128, 7056.817383], [371.365967, 83996.25], [514.424316, 9144.075195], [532.434753, 1090431.375], [550.445068, 1181522.5], [550.620483, 9244.267578]], "ms2_explained_intensity": 0.7593}, {"metadata": {"COMPOUND_NAME": "Glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.446000", "EXACTMASS": "549.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426787", "EXTRACTSCAN": "1401", "SCANS": "290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "290", "FORMULA": "C33H59NO5", "INCHIAUX": "SQVKFBNZUGFWLC-DOVHVZPTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0f89-5900080000-2ab3cbbe868be3fed542"}, "peaks": [[53.039459, 7620.013184], [55.05267, 8346.011719], [55.05508, 94028.148438], [56.050159, 11192.111328], [57.07069, 70249.914062], [59.156059, 22663.337891], [59.159382, 152786.1875], [60.045181, 87516.320312], [61.157089, 26396.136719], [61.160549, 191503.125], [65.981903, 5412.300293], [67.051514, 10219.198242], [67.054939, 171251.4375], [68.05011, 9102.15332], [69.034027, 22908.84375], [69.070587, 162592.859375], [70.065742, 15869.660156], [71.086166, 76282.257812], [72.045052, 190322.25], [73.028931, 6967.607422], [78.778069, 5062.174805], [79.054779, 81439.335938], [80.050011, 7779.625977], [81.070427, 600646.125], [81.074097, 5837.718262], [81.077377, 9850.311523], [83.086067, 343360.96875], [83.091187, 13010.399414], [84.039833, 12849.649414], [84.044907, 304662.84375], [85.028877, 65994.164062], [85.101784, 38364.179688], [86.060562, 12116.561523], [90.055183, 10349.955078], [91.054764, 30475.109375], [92.554123, 30678.792969], [93.064507, 10577.584961], [93.070351, 202589.4375], [95.049873, 8553.761719], [95.085922, 913087.375], [95.092308, 15372.269531], [96.044746, 52045.914062], [97.028801, 52970.097656], [97.052406, 8772.696289], [97.095619, 12885.520508], [97.101517, 182859.390625], [98.060318, 84019.226562], [102.055412, 20683.699219], [105.070038, 39527.882812], [107.078339, 13409.313477], [107.085747, 334540.84375], [108.044388, 11502.364258], [109.028763, 8838.069336], [109.101379, 684575.5625], [111.117027, 141164.84375], [114.055161, 52062.179688], [115.039108, 16539.644531], [116.070702, 14209.198242], [117.133263, 8181.052734], [119.078087, 7748.250488], [119.085548, 41398.605469], [121.092293, 12155.648438], [121.101219, 411792.8125], [123.116882, 328390.125], [123.126122, 9882.158203], [125.132584, 46149.109375], [126.047974, 4215.747559], [126.054878, 177107.21875], [127.038658, 54187.808594], [133.101166, 65994.242188], [135.116669, 517922.75], [137.132278, 143172.703125], [144.065338, 301284.8125], [145.049469, 22625.136719], [147.116547, 101713.28125], [149.120056, 14043.90625], [149.132294, 583640.625], [149.14447, 17278.115234], [151.147919, 94587.359375], [161.132156, 78401.085938], [162.075775, 1395419.875], [163.133804, 10361.950195], [163.147797, 342819.15625], [165.163391, 66630.195312], [175.147873, 68053.84375], [177.163345, 147041.703125], [177.178986, 6916.14209], [179.178375, 50851.382812], [180.0728, 9190.78125], [180.086258, 432169.625], [180.10257, 14799.068359], [189.163315, 141622.703125], [191.178879, 47718.191406], [193.194763, 72254.40625], [203.179077, 141341.953125], [203.196838, 10314.371094], [205.194214, 56144.21875], [207.210602, 47142.507812], [217.194565, 97638.773438], [219.210434, 39785.300781], [221.224655, 11146.910156], [231.209976, 35323.699219], [233.226089, 17415.669922], [235.241638, 12189.027344], [245.226395, 43235.644531], [247.241501, 31046.595703], [259.241943, 24248.189453], [261.257782, 69316.585938], [273.258362, 9928.78125], [275.2724, 45416.761719], [289.287598, 24172.025391], [315.305542, 10164.870117], [371.366302, 239646.5625], [445.557007, 7753.499512], [467.000061, 8238.522461], [514.425842, 27021.714844], [532.434631, 2885855.25], [532.599121, 19136.177734], [533.442688, 9470.374023], [550.44519, 3526245.25]], "ms2_explained_intensity": 0.7486}, {"metadata": {"COMPOUND_NAME": "Glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "572.427000", "EXACTMASS": "549.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426788", "EXTRACTSCAN": "1402", "SCANS": "291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "291", "FORMULA": "C33H59NO5", "INCHIAUX": "SQVKFBNZUGFWLC-DOVHVZPTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0006-1900400000-4ea8b7badb7668b21c74"}, "peaks": [[50.264771, 3746.436035], [56.961922, 1616.880615], [79.589493, 1843.408081], [81.018883, 4010.620605], [84.771294, 1624.207275], [92.549118, 10000.780273], [92.555397, 6113.198242], [110.02639, 2155.968994], [143.031357, 223631.109375], [146.023087, 2055.395752], [164.418549, 2215.075195], [206.495575, 1838.010132], [452.385345, 100166.257812], [482.395538, 5724.047852], [493.410645, 3208.480957], [540.678345, 2447.900635], [572.42218, 7368.842285]], "ms2_explained_intensity": 0.8921}, {"metadata": {"COMPOUND_NAME": "diaminopropane_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "443.435000", "EXACTMASS": "442.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H54N2/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(32-19-7-18-31)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,32H,6-9,11-20,31H2,1-5H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426789", "EXTRACTSCAN": "1403", "SCANS": "292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "292", "FORMULA": "C30H54N2", "INCHIAUX": "OTWHNMNAWANFMF-HBOBSPHKSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=Branch1][N][C][C][C][N][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-000x-8922400000-a772c305688e529bbbfa"}, "peaks": [[55.055099, 70639.882812], [55.142578, 9553.317383], [56.367241, 10308.675781], [56.37043, 8175.376953], [57.070702, 90728.265625], [58.065941, 258763.390625], [66.017189, 10260.042969], [67.054939, 185207.40625], [69.070618, 202809.5625], [70.065857, 111406.507812], [71.08625, 119018.21875], [71.581497, 11107.541992], [75.092331, 676440.9375], [79.054863, 270073.1875], [81.060677, 17620.685547], [81.070473, 3488397.75], [83.081413, 21080.900391], [83.086098, 254743.125], [85.101799, 62029.730469], [91.054657, 184295.90625], [91.0597, 16367.295898], [92.549477, 76556.6875], [92.55574, 21846.699219], [93.070343, 460987.6875], [95.049637, 25640.443359], [95.085922, 818946.8125], [96.081253, 13461.164062], [97.101547, 203206.59375], [105.045799, 11550.763672], [105.070152, 334774.59375], [107.085823, 447274.84375], [109.065811, 10511.65918], [109.095421, 11211.96582], [109.101418, 643219.0625], [109.109108, 20497.041016], [110.857094, 11707.676758], [111.117073, 193508.25], [113.10746, 66595.421875], [117.070023, 28819.15625], [119.085632, 372142.84375], [121.101242, 367175.0], [123.116798, 339879.78125], [125.132568, 100903.398438], [131.085648, 57674.738281], [133.101059, 409432.625], [135.107834, 8717.629883], [135.116714, 599512.3125], [137.132339, 124800.21875], [145.101089, 109605.054688], [147.107025, 16038.148438], [147.116638, 990502.25], [149.119949, 10698.209961], [149.122208, 6775.862305], [149.132309, 452330.96875], [149.144485, 10578.551758], [151.147903, 100045.398438], [152.089752, 10357.421875], [159.11673, 155501.90625], [161.120667, 12649.454102], [161.132233, 820344.9375], [163.147659, 189995.265625], [165.163605, 87881.96875], [172.798233, 11083.991211], [173.132355, 97753.984375], [175.147873, 506601.8125], [175.163544, 17464.302734], [177.163834, 96301.25], [179.179108, 115439.8125], [187.148026, 139094.703125], [189.163528, 283314.59375], [189.17923, 17936.703125], [191.178879, 59817.089844], [193.194565, 111813.023438], [201.163528, 234549.09375], [203.17897, 273724.1875], [203.196854, 16541.769531], [205.195068, 74079.101562], [206.568604, 10354.320312], [207.210632, 68674.039062], [215.179047, 255048.03125], [217.195007, 139548.671875], [219.21051, 100035.335938], [221.226547, 29408.167969], [226.25914, 10132.441406], [229.194717, 189424.109375], [229.215302, 18805.552734], [231.210968, 46747.230469], [233.225647, 135183.703125], [235.241974, 28973.986328], [241.194092, 16418.703125], [243.210159, 321100.65625], [245.22641, 40692.183594], [247.241135, 92397.835938], [249.257996, 12172.805664], [257.225616, 168827.015625], [259.24115, 144718.96875], [259.265015, 12528.450195], [261.257111, 57520.113281], [271.24234, 32659.595703], [273.25705, 101497.671875], [275.27301, 18742.916016], [285.257294, 42173.597656], [287.272308, 107753.8125], [299.274017, 38042.25], [301.288666, 105267.023438], [303.30304, 18774.205078], [313.288239, 67793.632812], [341.320251, 14526.960938], [369.315063, 32317.064453], [369.350677, 1895910.125], [400.394806, 70939.71875], [414.40863, 30830.488281], [426.408325, 115119.429688], [443.434937, 4519521.0]], "ms2_explained_intensity": 0.7412}, {"metadata": {"COMPOUND_NAME": "cystine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "611.390000", "EXACTMASS": "610.384", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N2O4S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-32(22,4)27(24)14-16-33(25,26)5)35-29(31(38)39)19-41-40-18-28(34)30(36)37/h20-29,35H,6-19,34H2,1-5H3,(H,36,37)(H,38,39)/t21-,22?,23?,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426790", "EXTRACTSCAN": "1404", "SCANS": "293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "293", "INCHIAUX": "PEJTUVSFNXVAAV-MGPZYRDBSA-N", "FORMULA": "C33H58N2O4S2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=C][C][S][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-01ox-4920202000-f3dfffffaa16b9c7d7f2"}, "peaks": [[54.485352, 23010.320312], [55.055092, 19289.111328], [57.07037, 10959.082031], [67.054962, 47989.835938], [67.931976, 25934.287109], [69.070618, 44367.023438], [71.086327, 19816.269531], [73.02877, 2672.40918], [74.006577, 21471.996094], [74.02066, 4824.587402], [74.024338, 54690.6875], [79.054787, 26176.556641], [81.070473, 153830.859375], [83.086113, 73637.039062], [85.101463, 9337.775391], [88.039627, 8484.605469], [91.054337, 11348.97168], [91.536911, 2555.018799], [92.54863, 5479.494629], [92.554573, 7641.782715], [93.064697, 4582.723145], [93.070297, 60313.660156], [95.08596, 211874.6875], [95.09156, 1910.766113], [97.095718, 2981.423096], [97.101547, 44053.335938], [105.069969, 10043.751953], [107.085838, 79670.546875], [109.101402, 166450.21875], [111.116989, 39501.21875], [117.843857, 2353.916016], [119.085747, 14388.111328], [120.00264, 5472.020508], [120.011467, 160668.03125], [121.101288, 99837.3125], [122.027107, 90066.242188], [123.107719, 2645.134521], [123.116867, 88462.03125], [125.132599, 22174.757812], [126.43232, 2807.5625], [131.394897, 2815.133301], [133.101028, 23393.40625], [135.116745, 145644.546875], [135.12764, 3295.062744], [136.971771, 7314.587891], [137.036896, 2446.368896], [137.132385, 38096.457031], [139.147171, 2555.822998], [147.116623, 27769.720703], [149.132324, 152032.296875], [149.142105, 2452.795654], [149.144669, 5490.59082], [151.148026, 28680.421875], [151.983246, 277926.40625], [151.993332, 4673.888672], [153.998871, 35829.3125], [156.404251, 2641.864746], [161.132339, 24137.875], [163.147903, 97488.578125], [164.037094, 3581.890137], [165.163193, 20182.357422], [175.14827, 18952.783203], [177.163712, 41481.175781], [177.998886, 16139.250977], [179.178879, 17728.722656], [189.163498, 31315.699219], [191.179001, 15307.895508], [193.194885, 17937.302734], [195.025299, 46118.296875], [201.163528, 3461.442627], [203.179382, 46565.636719], [205.194778, 16229.191406], [205.99379, 3269.12207], [207.210312, 15435.299805], [217.195084, 27797.583984], [219.210007, 11780.507812], [221.225433, 4398.133789], [224.00383, 5423.257812], [231.210266, 9083.407227], [233.224243, 5495.896484], [241.030594, 355042.65625], [245.225723, 12850.389648], [247.24205, 9113.771484], [259.242096, 8770.810547], [261.258209, 14066.041016], [273.255951, 3866.807617], [275.272339, 11290.391602], [287.27301, 4720.38916], [289.287811, 6416.902832], [291.826813, 3187.064941], [315.304047, 3799.310303], [369.351196, 10906.761719], [371.366333, 87024.820312], [388.39212, 3047.65332], [444.370697, 6224.927246], [458.396515, 9642.579102], [490.295746, 6028.0], [490.370178, 426675.1875], [524.357605, 12512.720703], [611.389709, 461332.1875]], "ms2_explained_intensity": 0.8411}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.430000", "EXACTMASS": "497.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H55NO2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(34-33(30(35)36)17-6-7-18-33)15-19-31(24,4)29(26)16-20-32(27,28)5/h11,22-23,25-29,34H,6-10,12-21H2,1-5H3,(H,35,36)/t23-,25?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426791", "EXTRACTSCAN": "1405", "SCANS": "294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "294", "FORMULA": "C33H55NO2", "INCHIAUX": "CVMLKWVONDACBF-MTIZRNOUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00kb-3922100000-1629126e497cff91c0f9"}, "peaks": [[50.706589, 1830.424316], [55.054989, 8093.036621], [55.378521, 2820.829102], [55.380951, 8855.056641], [55.38607, 5361.564453], [57.070789, 11102.479492], [61.938961, 1811.358643], [67.051537, 2846.625488], [67.054901, 25880.128906], [69.070572, 24672.345703], [71.08622, 15311.175781], [75.026833, 3031.046631], [78.828392, 1961.075195], [79.054863, 17935.3125], [81.065582, 4202.85791], [81.070473, 125602.203125], [83.081573, 2182.526367], [83.086166, 32103.785156], [84.081284, 41324.640625], [85.101784, 10407.083008], [91.054573, 21101.751953], [92.547783, 4790.790527], [92.554008, 17170.28125], [93.064598, 3360.668457], [93.070343, 49240.914062], [95.049561, 4834.896484], [95.079811, 4036.810547], [95.085953, 107315.164062], [97.101547, 26658.314453], [99.091797, 2562.068604], [102.801483, 2160.869873], [105.063271, 3849.397705], [105.070183, 54041.019531], [107.085777, 64724.3125], [109.10141, 98912.289062], [109.106934, 1863.845581], [109.109032, 2891.116455], [111.117172, 28850.203125], [117.069809, 5624.257324], [119.085678, 54892.433594], [119.09259, 1413.394409], [121.092461, 2658.306885], [121.101189, 52948.351562], [122.096336, 18965.707031], [122.404121, 2138.740234], [123.116837, 47271.742188], [125.132271, 7320.66748], [130.086243, 52691.511719], [131.085495, 7280.120117], [133.101059, 64937.390625], [135.106232, 3556.383545], [135.116745, 119061.921875], [137.13237, 18207.3125], [139.148224, 3659.184326], [145.10083, 18789.113281], [147.116653, 174881.265625], [149.13237, 75784.453125], [151.147766, 13635.276367], [159.116623, 23427.798828], [161.132263, 163211.734375], [163.147751, 25922.171875], [165.163879, 18273.425781], [168.10173, 30856.207031], [173.13208, 12939.083008], [175.147919, 87364.75], [177.163544, 10821.830078], [179.179169, 14842.258789], [186.141815, 2252.020996], [187.148224, 16189.088867], [189.163803, 35838.011719], [191.179306, 6603.73291], [193.195007, 14307.946289], [200.491684, 2028.405029], [201.164001, 23343.230469], [203.179306, 28479.660156], [205.195099, 15190.90918], [207.210556, 7917.810059], [215.179245, 39801.382812], [217.19487, 20775.386719], [219.21048, 15824.490234], [221.225769, 4104.631348], [229.194809, 20176.671875], [233.225952, 26895.496094], [235.241791, 3991.021973], [243.210327, 44220.496094], [245.225937, 9487.540039], [247.241821, 20517.824219], [257.225464, 24129.759766], [259.241669, 26877.398438], [261.257599, 8244.480469], [273.256836, 16685.304688], [285.25708, 5313.052734], [287.273041, 21082.193359], [299.274963, 3851.172852], [301.286804, 3194.337646], [313.28656, 6664.979492], [327.302643, 2590.727051], [369.350616, 376011.21875], [371.364838, 4366.085938], [400.394012, 22487.955078], [452.423187, 3812.212891], [498.427948, 148829.828125], [498.482788, 51706.019531]], "ms2_explained_intensity": 0.8826}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "499.462000", "EXACTMASS": "498.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C33H58N2O/c1-23(2)10-9-11-24(3)29-14-15-30-28-13-12-26-22-27(35-21-8-7-20-34-25(4)36)16-18-32(26,5)31(28)17-19-33(29,30)6/h12,23-24,27-31,35H,7-11,13-22H2,1-6H3,(H,34,36)/t24-,27?,28+,29-,30+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426792", "EXTRACTSCAN": "1406", "SCANS": "295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "295", "FORMULA": "C33H58N2O", "INCHIAUX": "NBTSGHSZPLERKA-SWGOHQRQSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-001i-4910100000-020e2697837135a8f6ca"}, "peaks": [[53.039341, 267689.0625], [53.7617, 142074.46875], [55.055099, 1132131.25], [55.49271, 394364.65625], [55.49567, 2421122.25], [57.070721, 1521725.625], [60.04509, 424994.21875], [60.07819, 155920.15625], [62.423389, 164863.546875], [65.03936, 170478.265625], [67.05497, 3755092.75], [69.070557, 3486602.0], [70.065727, 629144.625], [71.086243, 2137186.5], [72.04509, 2153651.0], [72.077408, 287114.03125], [72.08149, 7068003.5], [79.054817, 6149365.5], [79.058456, 136199.140625], [79.224876, 163967.015625], [81.060532, 469824.5625], [81.070473, 79243984.0], [81.074127, 1467518.75], [82.560806, 174518.859375], [83.086113, 4133326.25], [85.101662, 1247636.625], [91.054626, 3609730.75], [92.553459, 1277150.75], [93.070343, 9204937.0], [95.049568, 773993.375], [95.085938, 14886395.0], [97.101547, 3472329.25], [101.650703, 192245.765625], [105.045036, 207735.984375], [105.070137, 6999763.0], [107.078484, 378671.53125], [107.0858, 9034403.0], [109.101433, 13071268.0], [110.096626, 612202.1875], [111.117111, 3762131.75], [112.075958, 686923.0], [114.075027, 358626.125], [114.091522, 58878112.0], [117.070129, 528793.25], [119.085617, 6573741.0], [121.092361, 394013.59375], [121.101257, 8588680.0], [123.116913, 6601122.5], [125.132637, 2001555.25], [131.085495, 1683893.5], [131.097397, 719783.9375], [131.117828, 96915816.0], [131.138229, 641973.25], [133.093292, 122557.429688], [133.101044, 7828382.0], [135.106247, 462955.9375], [135.116699, 10520434.0], [137.132339, 2655695.75], [139.14798, 485158.1875], [143.117462, 267791.46875], [145.101074, 2779103.75], [147.104263, 280958.40625], [147.107819, 247735.375], [147.116608, 15679610.0], [149.119934, 199232.78125], [149.123444, 152297.640625], [149.13237, 8775799.0], [149.144485, 433240.4375], [151.148087, 2136532.0], [159.011124, 186097.3125], [159.116516, 2326613.5], [161.121063, 240061.90625], [161.132187, 13451480.0], [163.134705, 115807.804688], [163.147903, 4165252.25], [165.163361, 1942867.125], [169.133087, 2858079.5], [173.132202, 1751587.0], [175.147842, 8980281.0], [175.163315, 220043.328125], [177.163452, 1845824.5], [179.179123, 2170737.0], [182.576782, 171864.96875], [187.148056, 2455703.25], [189.163452, 5540851.0], [191.179138, 1063486.375], [193.194931, 2197066.5], [201.163406, 4291623.0], [203.179108, 5280908.0], [203.197144, 342065.59375], [205.194534, 1820192.875], [207.210541, 1587020.625], [215.179184, 5086000.5], [217.194672, 2324472.25], [219.210419, 2429965.5], [221.225357, 312809.96875], [229.194489, 4392092.5], [231.2108, 601562.625], [233.225525, 2570394.75], [235.241608, 349316.375], [241.195129, 436062.0], [243.210205, 6448422.0], [245.227112, 640674.625], [247.240463, 1203879.75], [257.225677, 2771112.75], [259.241486, 3246487.75], [261.257751, 777388.0625], [271.241547, 698163.125], [273.257202, 2258278.75], [275.273285, 527091.5625], [285.257385, 580055.0625], [287.272919, 3434740.5], [289.288727, 267380.5], [299.272675, 731199.4375], [301.28833, 2270131.75], [303.304382, 302554.59375], [313.28894, 881386.1875], [327.307831, 206617.859375], [337.902496, 208436.890625], [369.350616, 31674740.0], [460.131165, 213371.125], [499.46106, 46913512.0], [517.829346, 196827.640625]], "ms2_explained_intensity": 0.8877}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "472.414000", "EXACTMASS": "471.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NO2/c1-20(2)9-8-10-21(3)25-13-14-26-24-12-11-22-19-23(32-29(4,5)28(33)34)15-17-30(22,6)27(24)16-18-31(25,26)7/h11,20-21,23-27,32H,8-10,12-19H2,1-7H3,(H,33,34)/t21-,23?,24+,25-,26+,27+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426793", "EXTRACTSCAN": "1407", "SCANS": "296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "296", "FORMULA": "C31H53NO2", "INCHIAUX": "OANXZWKSGYVWGV-BLYFUZNHSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-4710900000-bc429aabba41518ecc54"}, "peaks": [[52.487671, 6130.245117], [52.49033, 56769.6875], [53.03931, 1905.812378], [54.481548, 1678.954102], [54.7612, 1814.282593], [55.055099, 12245.367188], [57.070728, 12637.286133], [58.06353, 1932.364868], [58.065929, 22480.632812], [67.054863, 10271.256836], [69.067459, 1708.845703], [69.070633, 22142.421875], [71.086258, 13256.945312], [74.060707, 1953.232788], [75.027069, 3102.386963], [76.076317, 218510.546875], [76.080093, 3626.946045], [79.054619, 9619.226562], [81.070419, 37687.800781], [83.081367, 3544.262695], [83.085991, 32084.083984], [85.101624, 4157.824707], [85.485992, 2062.094727], [89.02607, 1751.981934], [91.054703, 7232.020996], [92.554169, 6440.682617], [93.070267, 25034.146484], [95.049591, 1995.21521], [95.085907, 64285.988281], [97.065102, 8695.19043], [97.101463, 18901.0], [105.070152, 28882.042969], [107.085747, 33244.714844], [109.064972, 7552.652344], [109.094551, 3146.070312], [109.101387, 44223.59375], [111.080818, 20705.607422], [111.11692, 11381.604492], [116.05088, 1954.203369], [117.070107, 5913.575684], [119.077789, 3432.514404], [119.08567, 34132.144531], [121.064774, 3675.840576], [121.101227, 24231.166016], [123.080528, 48000.476562], [123.089447, 1277.118774], [123.116867, 19178.453125], [125.096077, 2634.531494], [125.132248, 4198.907227], [127.075577, 2408.521729], [129.069565, 7609.56543], [131.085342, 22008.271484], [133.064468, 3524.039307], [133.101074, 36361.417969], [135.080292, 22681.787109], [135.116562, 21709.267578], [137.095886, 10024.681641], [137.132401, 8064.95166], [143.085541, 14540.040039], [145.100952, 32587.363281], [147.080521, 12031.633789], [147.116699, 32899.128906], [149.095993, 22764.826172], [149.132446, 14671.356445], [151.111496, 5034.157715], [151.147949, 3866.618652], [153.090851, 3311.811035], [155.085327, 5763.976562], [156.093735, 2237.398926], [157.100677, 19497.880859], [159.080841, 3040.689209], [159.116501, 30069.28125], [161.095886, 14071.170898], [161.131989, 23428.216797], [163.111816, 22147.015625], [163.147995, 4204.958008], [165.164047, 2311.285645], [169.100967, 8293.326172], [171.116669, 24547.970703], [173.096024, 4499.144043], [173.132278, 20102.826172], [175.111954, 16694.294922], [175.147415, 17849.003906], [177.127274, 7476.157227], [177.163345, 3293.19165], [179.178268, 2198.284912], [183.11644, 9080.825195], [185.132339, 22604.101562], [187.111465, 7442.043457], [187.148056, 9883.410156], [189.127335, 16915.931641], [189.163391, 4047.601807], [191.1427, 5529.911133], [191.179962, 2753.300537], [193.194641, 3879.177979], [197.131805, 7924.341797], [199.148178, 15120.44043], [201.126511, 5337.854004], [201.163467, 8915.391602], [203.142334, 12026.260742], [203.179123, 6409.069824], [205.19397, 3246.432617], [207.210449, 4472.329102], [211.148514, 10263.855469], [213.162918, 10412.143555], [215.143463, 10411.490234], [215.179749, 5276.570801], [217.158234, 12517.336914], [225.162933, 13965.272461], [227.179153, 8276.850586], [229.1586, 11795.876953], [231.174347, 5601.054199], [231.210464, 2570.092041], [239.17952, 10244.260742], [241.19313, 2713.785889], [243.174057, 13407.125], [243.211655, 2700.458984], [245.190079, 3134.375], [245.228424, 2613.933594], [247.240372, 2663.897949], [253.193985, 12175.097656], [257.189911, 6710.950684], [259.206543, 3746.928223], [259.240997, 6560.040527], [267.210175, 9931.396484], [268.239746, 3023.665283], [271.204285, 11981.146484], [275.275757, 3888.432861], [285.221039, 6088.46875], [287.273041, 9543.522461], [301.288574, 2903.111816], [357.942444, 2297.035645], [379.335236, 21696.240234], [397.345856, 64802.402344], [397.397614, 4332.525391], [416.377167, 2213.695557], [454.404602, 10150.354492], [472.413666, 1097312.875], [472.553619, 7380.286621]], "ms2_explained_intensity": 0.4919}, {"metadata": {"COMPOUND_NAME": "Putrescine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "457.451000", "EXACTMASS": "456.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H56N2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(33-20-7-6-19-32)15-17-30(24,4)29(26)16-18-31(27,28)5/h11,22-23,25-29,33H,6-10,12-21,32H2,1-5H3/t23-,25?,26+,27-,28+,29+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426794", "EXTRACTSCAN": "1408", "SCANS": "297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "297", "FORMULA": "C31H56N2", "INCHIAUX": "WPEZRTUHCJUFJO-USXKJRLASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-053r-9622200000-1d5ea9232f935776956c"}, "peaks": [[50.825279, 112908.226562], [50.827881, 785553.25], [52.132332, 47083.730469], [53.03952, 163252.546875], [55.054951, 419097.4375], [57.070808, 623812.0625], [58.065979, 86815.398438], [63.989342, 49795.675781], [65.039307, 115615.515625], [67.054962, 1513337.0], [67.96682, 50966.734375], [69.067284, 100133.429688], [69.070663, 1236250.125], [70.065903, 320099.25], [71.086258, 923826.375], [71.673447, 59015.292969], [72.081482, 11867412.0], [77.039726, 85884.609375], [79.05014, 141390.3125], [79.05484, 2757246.5], [81.052101, 74143.125], [81.057762, 91462.054688], [81.060623, 271391.25], [81.07048, 39318280.0], [81.078117, 154439.421875], [81.08049, 306045.15625], [81.091339, 74530.398438], [83.08181, 37871.441406], [83.086098, 1666934.75], [84.081451, 75194.84375], [85.101898, 679618.8125], [89.102097, 141543.296875], [89.103554, 111276.867188], [89.107819, 5839479.5], [91.054703, 1182563.375], [91.768219, 55753.652344], [92.549843, 393065.625], [92.556122, 149806.8125], [93.065483, 62358.246094], [93.070328, 3999370.0], [95.049637, 320127.46875], [95.07695, 86717.398438], [95.08596, 5597520.0], [97.101562, 1506007.0], [105.070152, 2286642.75], [107.078423, 165448.5625], [107.08577, 3828384.5], [109.101433, 4572793.0], [110.096603, 1193187.5], [111.109451, 92420.539062], [111.117027, 1637860.25], [111.124352, 91174.25], [113.860657, 70387.25], [117.069977, 155521.71875], [119.085678, 2339174.0], [121.092499, 98429.851562], [121.101288, 3051580.0], [121.110252, 86727.59375], [123.11689, 2534128.25], [125.132507, 824790.875], [127.123299, 158054.203125], [127.14801, 91707.109375], [131.085449, 583649.75], [133.092987, 44597.652344], [133.101089, 3009972.5], [133.111313, 140958.921875], [135.116699, 4346934.0], [137.132462, 1088521.5], [139.083237, 65782.929688], [139.147903, 113987.203125], [145.101059, 917487.5625], [147.106949, 112114.484375], [147.116623, 5888524.5], [149.122955, 56360.0625], [149.132324, 3355244.5], [149.144653, 107164.867188], [151.147842, 882613.0625], [159.116745, 1079234.0], [161.132248, 5306364.0], [163.147842, 1625372.125], [163.162079, 91632.359375], [165.163574, 797314.6875], [173.132202, 804372.375], [175.135788, 54158.007812], [175.147903, 3659397.5], [175.163391, 150203.53125], [177.163651, 729045.9375], [179.179123, 980849.5], [181.196182, 82266.867188], [187.147858, 1082682.875], [189.163559, 2701711.25], [191.17955, 498119.34375], [193.194809, 936093.4375], [193.211166, 106986.953125], [201.163376, 1959967.0], [203.17926, 2445276.5], [205.194977, 773302.9375], [207.210526, 662458.4375], [215.179016, 2206191.25], [217.19487, 1074785.375], [219.210449, 823513.875], [221.226471, 209678.171875], [229.19458, 1794101.25], [231.210052, 324020.84375], [233.225754, 1287612.0], [235.241776, 241857.359375], [241.194168, 173504.359375], [243.210251, 3325173.5], [245.225235, 393665.5625], [247.24173, 589212.75], [255.210999, 122796.742188], [257.225525, 1264893.875], [259.241547, 1312471.5], [261.257019, 446445.09375], [271.242004, 331305.5], [273.256866, 1192491.875], [275.273193, 215840.109375], [285.256805, 364690.6875], [287.272644, 1424391.5], [289.28833, 112339.757812], [299.273346, 291239.15625], [301.289062, 1201855.0], [303.306213, 194288.3125], [313.288025, 575998.375], [327.304749, 130414.789062], [340.262115, 76436.6875], [369.350739, 16578647.0], [386.376678, 488102.125], [400.394318, 182703.9375], [426.408142, 197718.90625], [434.353485, 74111.492188], [440.424133, 2406261.0], [440.484467, 106989.148438], [457.4505, 16419065.0], [457.585052, 96070.65625]], "ms2_explained_intensity": 0.8439}, {"metadata": {"COMPOUND_NAME": "Cysteamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "446.380000", "EXACTMASS": "445.374", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51NS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-31)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30-31H,6-8,10-19H2,1-5H3/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426795", "EXTRACTSCAN": "1409", "SCANS": "298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "298", "FORMULA": "C29H51NS", "INCHIAUX": "FDAUIUNTDAQZHU-KZSQEHGRSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-006t-4911330000-ba54ac27348d56a8aeb8"}, "peaks": [[62.480549, 1810.163208], [67.051651, 2508.137939], [67.055, 40248.535156], [69.066818, 4537.619141], [69.070587, 95616.375], [69.076447, 2047.2854], [70.065643, 2260.821533], [71.082603, 3357.841553], [71.086243, 40380.132812], [76.018181, 3074.509033], [76.022209, 49353.15625], [76.076286, 2725.719971], [79.054771, 27741.121094], [80.058037, 2213.552979], [81.07045, 161187.171875], [81.077408, 3455.226318], [82.073898, 2561.321045], [83.08609, 69224.851562], [84.089241, 2544.706055], [85.101738, 23732.675781], [91.054527, 21195.8125], [92.548073, 8156.11377], [92.554672, 13898.855469], [93.070343, 61797.050781], [94.074097, 3144.228027], [95.049606, 3386.519287], [95.085938, 192371.9375], [95.090591, 3364.451416], [96.089027, 5574.699219], [97.10154, 60039.6875], [102.560371, 2042.68103], [105.070099, 42505.882812], [106.073471, 2640.477051], [107.085777, 81939.6875], [107.091431, 1554.931519], [107.993851, 143281.296875], [108.089043, 3253.552979], [109.10141, 153004.203125], [109.109108, 5325.601074], [110.104713, 6761.986328], [111.109337, 4649.363281], [111.11705, 83592.554688], [112.120422, 3653.980957], [114.037453, 21727.529297], [116.053017, 3282.624268], [117.069763, 4001.918213], [118.998444, 2993.217529], [119.085632, 40245.371094], [120.088997, 3999.219971], [121.101196, 83660.945312], [122.104691, 4219.783203], [123.116829, 75358.734375], [124.12011, 4457.664062], [125.13266, 26749.753906], [131.08548, 10060.263672], [131.249466, 2304.13916], [133.101074, 50583.3125], [134.104614, 3748.61499], [135.116684, 157418.90625], [136.024551, 3591.475342], [136.120026, 8145.308594], [137.132401, 37720.464844], [145.100998, 20411.974609], [147.107819, 2477.305664], [147.116592, 119314.578125], [148.120041, 7462.983887], [149.122314, 3049.192871], [149.132309, 122386.007812], [149.144638, 4031.610352], [150.135437, 6686.824707], [151.148117, 21890.328125], [153.051376, 29365.595703], [159.116577, 22648.810547], [161.118759, 5243.223145], [161.132202, 107535.578125], [162.135727, 8209.333984], [163.147949, 69170.21875], [164.151779, 5236.646973], [165.163437, 19831.279297], [165.2789, 2315.003418], [173.131912, 16322.875977], [175.147781, 56028.246094], [176.151611, 4861.391602], [177.163269, 31656.150391], [179.179169, 14398.214844], [187.147812, 18190.802734], [189.163467, 44812.417969], [191.067108, 9505.663086], [191.179886, 11216.792969], [193.194489, 17040.214844], [201.163254, 20454.074219], [203.179306, 47313.011719], [204.182907, 4038.155273], [205.194733, 17682.962891], [207.210419, 13307.939453], [212.144196, 2595.564941], [215.179245, 20567.480469], [217.194717, 27567.890625], [219.209839, 13168.123047], [221.225876, 4062.779297], [229.19455, 15607.390625], [231.21022, 12562.181641], [233.226425, 14177.366211], [235.24292, 2325.602051], [238.161789, 3927.305664], [241.194656, 4403.866699], [243.210144, 23558.242188], [245.226028, 13888.390625], [247.241638, 10959.306641], [255.210129, 2663.033936], [257.226044, 21626.949219], [259.241455, 16716.667969], [261.256744, 10345.115234], [264.17688, 15837.1875], [265.181793, 2754.171143], [266.19223, 3961.213623], [272.634338, 2190.677734], [273.25766, 8216.054688], [275.273163, 10205.496094], [276.17807, 4241.415527], [278.193268, 8441.817383], [285.257874, 4716.145508], [287.273163, 8995.048828], [289.287048, 3887.632568], [290.193176, 5698.221191], [292.208588, 5453.533691], [304.208862, 5003.787109], [306.224335, 5753.966309], [313.288208, 5529.242188], [318.224731, 11819.426758], [320.239563, 4069.23584], [324.183411, 4019.159424], [332.240845, 13460.338867], [334.257416, 2684.642578], [342.320984, 2624.476562], [353.206848, 7221.208984], [355.223145, 11318.144531], [360.26828, 3851.021484], [367.223602, 7310.552734], [367.335968, 3114.074219], [369.241608, 4613.760742], [369.313019, 2325.520508], [369.350647, 113810.039062], [369.39801, 4561.296875], [370.353729, 22477.291016], [371.36615, 49568.585938], [372.36972, 7585.131836], [378.226715, 3384.474365], [381.23764, 9089.397461], [383.25415, 2915.047607], [395.252747, 4958.475098], [398.377594, 7562.050781], [400.392731, 8825.425781], [409.269165, 13783.433594], [423.285889, 3822.249756], [429.429718, 3039.491211], [437.303131, 5604.679688], [444.364868, 127893.023438], [445.368317, 33899.34375], [446.380066, 314887.90625], [446.443359, 83004.234375], [446.881989, 4024.602783], [447.383759, 53823.21875], [448.394684, 9903.616211], [451.31958, 3261.091309], [465.33075, 6920.430664], [506.38327, 18267.275391], [507.386536, 2981.411621], [521.39447, 219640.765625], [521.475159, 3910.365234], [522.398621, 53785.148438], [523.409973, 360064.1875], [524.413269, 71865.054688], [524.492493, 3055.438477], [685.552002, 6486.039062], [711.567627, 18165.951172], [712.572327, 8025.606445], [719.762207, 3722.290771], [725.579041, 3082.699707], [739.592163, 4751.82959], [753.611572, 4959.791504], [765.61261, 12395.876953], [766.615417, 4783.819336], [779.623413, 6363.780273], [780.621643, 4558.005371]], "ms2_explained_intensity": 0.6118}, {"metadata": {"COMPOUND_NAME": "Cysteamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "446.381000", "EXACTMASS": "445.374", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51NS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-31)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30-31H,6-8,10-19H2,1-5H3/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426796", "EXTRACTSCAN": "1410", "SCANS": "299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "299", "FORMULA": "C29H51NS", "INCHIAUX": "FDAUIUNTDAQZHU-KZSQEHGRSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-001j-8932200000-ba9af6c436842a4c4acc"}, "peaks": [[50.391441, 9507.201172], [53.039478, 19071.525391], [54.033852, 8546.275391], [55.055069, 98703.695312], [56.050289, 29722.75], [57.070759, 126129.046875], [58.06583, 27895.410156], [59.79826, 8315.089844], [61.01149, 69698.78125], [63.160881, 8372.966797], [65.039299, 11906.847656], [67.051498, 21108.958984], [67.054947, 299326.1875], [69.070618, 253936.828125], [71.08625, 182701.84375], [75.027, 20331.441406], [76.022057, 12965.998047], [76.076347, 100320.515625], [78.037819, 125576.609375], [79.054863, 444543.84375], [79.058472, 8365.520508], [81.057854, 15803.871094], [81.060638, 36364.558594], [81.070473, 5974891.0], [81.078133, 19662.333984], [81.08049, 44826.519531], [83.082291, 6579.439941], [83.086067, 357482.65625], [83.091164, 12813.567383], [85.101677, 122551.195312], [90.037598, 61140.664062], [91.054649, 232552.453125], [92.547127, 21218.041016], [92.553299, 80245.773438], [93.070328, 663946.6875], [95.04985, 49574.25], [95.085938, 1135766.0], [97.101517, 252173.125], [105.045097, 13183.871094], [105.064423, 7713.648926], [105.070152, 485986.1875], [107.0783, 22566.712891], [107.0858, 666499.8125], [107.093437, 10491.586914], [107.425507, 9043.897461], [109.065918, 10190.385742], [109.09359, 16450.40625], [109.101418, 932986.5625], [111.117012, 288152.9375], [111.124397, 18267.134766], [112.077637, 10837.307617], [116.052994, 172510.671875], [117.070023, 33033.761719], [119.085663, 458964.15625], [121.101257, 597666.9375], [123.110077, 9746.422852], [123.116867, 470281.84375], [123.126022, 14058.398438], [125.132378, 129765.601562], [127.148216, 21028.419922], [131.085327, 101572.742188], [133.101089, 534908.0625], [135.116699, 865781.3125], [137.132385, 202496.484375], [139.147476, 21078.996094], [145.101074, 172567.03125], [147.104218, 21677.201172], [147.107376, 15905.114258], [147.116608, 1104117.25], [149.122559, 11852.960938], [149.132294, 634293.625], [151.147827, 155634.5625], [155.209076, 9690.69043], [159.116562, 189893.609375], [159.129074, 16123.21582], [161.132263, 1044491.1875], [163.147751, 286932.3125], [165.163376, 129379.210938], [173.132156, 153760.8125], [175.134888, 11015.325195], [175.147858, 644940.5625], [177.163559, 154328.375], [179.179016, 175600.34375], [185.132401, 11466.448242], [187.147903, 193862.703125], [189.163483, 417974.875], [191.178787, 64616.8125], [193.194824, 155505.078125], [201.163544, 288472.9375], [203.179276, 398557.78125], [205.194794, 130452.929688], [207.210556, 118642.21875], [213.163681, 11990.182617], [215.179062, 352901.96875], [217.194672, 192177.296875], [219.21019, 147466.515625], [221.226166, 20902.09375], [229.194809, 303940.875], [231.210358, 51183.273438], [233.2258, 208270.265625], [233.886734, 10870.760742], [235.241379, 24991.640625], [241.195114, 25693.845703], [243.21022, 530648.8125], [245.226349, 77978.195312], [247.24176, 104319.609375], [257.225861, 225195.09375], [259.24173, 236816.21875], [261.25705, 83333.289062], [271.241119, 53592.542969], [273.256958, 180395.609375], [275.273193, 33838.316406], [285.257141, 72347.445312], [287.272827, 231831.3125], [289.287628, 19423.427734], [299.273438, 41073.242188], [301.288513, 131550.234375], [303.305145, 20177.205078], [313.288208, 78061.078125], [327.305817, 22771.263672], [355.334839, 54815.785156], [369.350677, 2355903.0], [369.447601, 16237.62207], [371.368286, 19409.138672], [401.325073, 16484.429688], [446.379211, 2110818.5], [446.435272, 1150537.875]], "ms2_explained_intensity": 0.8444}, {"metadata": {"COMPOUND_NAME": "Cysteamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "448.396000", "EXACTMASS": "447.39", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H53NS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-31)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30-31H,6-19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426797", "EXTRACTSCAN": "1411", "SCANS": "300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "300", "FORMULA": "C29H53NS", "INCHIAUX": "MQVJIHLUOAYPHF-LCAPWBFGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0002-6710900000-01e1d65f20142e5c5325"}, "peaks": [[50.958858, 1434.58374], [54.40995, 1602.898438], [55.054932, 5472.462402], [57.070629, 4614.993164], [61.011269, 5486.034668], [67.054947, 9495.587891], [68.512016, 1619.690063], [69.07058, 9100.486328], [71.086037, 4269.084961], [78.037956, 13166.47168], [79.05484, 3899.022461], [81.070473, 32541.634766], [83.086052, 19470.257812], [92.553673, 11628.766602], [92.864433, 1762.203003], [93.070534, 10838.254883], [93.075142, 2052.334229], [95.085953, 53585.730469], [97.101479, 10744.349609], [105.069923, 3347.064209], [107.08577, 17227.513672], [109.094559, 2699.428711], [109.101463, 35447.480469], [111.116966, 7254.407227], [116.921509, 1787.463623], [121.101227, 22539.056641], [123.116882, 18259.357422], [133.100998, 4847.431152], [133.806107, 1547.367432], [135.116714, 29172.511719], [137.132446, 10999.505859], [147.11647, 4644.246094], [149.132355, 34910.652344], [151.148041, 6816.149902], [161.132202, 5090.134277], [163.147827, 19197.392578], [165.163559, 3741.606934], [175.147247, 4049.204834], [177.163635, 9751.703125], [179.179153, 3846.245117], [189.163605, 5503.402832], [191.179459, 2886.473389], [193.194473, 2614.078857], [203.178391, 9118.59375], [205.194717, 4104.344238], [207.209961, 2898.979248], [217.194717, 5998.035645], [219.210236, 2423.095215], [231.210129, 4421.114746], [245.226013, 3847.775635], [259.241638, 2592.555664], [261.257294, 3438.171387], [307.089539, 1791.813354], [331.969177, 2208.914307], [371.366058, 19545.013672], [401.634277, 1854.010376], [448.396057, 292428.0], [449.813751, 1827.070068]], "ms2_explained_intensity": 0.5468}, {"metadata": {"COMPOUND_NAME": "Cysteamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "448.396000", "EXACTMASS": "447.39", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H53NS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-31)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30-31H,6-19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426798", "EXTRACTSCAN": "1412", "SCANS": "301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "301", "FORMULA": "C29H53NS", "INCHIAUX": "MQVJIHLUOAYPHF-LCAPWBFGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0002-6810900000-f49716b3217da7fa86ec"}, "peaks": [[52.80204, 1567.476929], [55.05497, 5701.58252], [57.070541, 7421.633301], [61.011261, 5993.98584], [66.046417, 1562.251465], [67.054916, 13372.301758], [69.067436, 1396.161133], [69.070518, 13266.268555], [71.085922, 5353.187012], [78.037773, 27109.474609], [79.054649, 7507.41748], [81.070427, 49579.238281], [83.081413, 2854.122559], [83.086021, 29599.326172], [85.10157, 3656.087158], [91.019928, 1773.333862], [91.05468, 2040.046753], [91.32872, 1612.831909], [91.860649, 1992.760742], [92.55072, 16718.050781], [93.070297, 17764.777344], [95.079788, 2642.789795], [95.085938, 71630.195312], [97.10144, 15069.993164], [105.070107, 5757.370117], [107.085709, 24835.693359], [109.101387, 50896.589844], [111.116982, 10710.207031], [119.085297, 3354.249512], [121.101227, 31696.164062], [123.116814, 29619.878906], [123.125107, 3033.520996], [125.132347, 6623.770996], [133.101105, 3696.981689], [135.116684, 41022.730469], [137.132599, 12126.325195], [147.116241, 6886.312012], [149.132309, 47384.34375], [151.148102, 9850.355469], [161.13208, 7417.543945], [163.147751, 33564.621094], [165.163681, 7868.165039], [175.147903, 6779.050781], [177.163528, 11136.68457], [179.179413, 4419.441895], [189.163589, 12585.318359], [191.178848, 5222.0], [193.194458, 6094.613281], [203.179321, 16064.299805], [205.194809, 5134.348145], [207.210587, 7148.157715], [217.194046, 8873.123047], [219.210876, 2985.750732], [231.209366, 3158.567627], [245.225601, 3813.835693], [247.241898, 3227.153809], [261.256561, 6090.77002], [275.273804, 6330.434082], [371.365204, 27850.058594], [448.395935, 422760.125]], "ms2_explained_intensity": 0.5712}, {"metadata": {"COMPOUND_NAME": "Cysteamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "448.397000", "EXACTMASS": "447.39", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H53NS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-31)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30-31H,6-19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426799", "EXTRACTSCAN": "1413", "SCANS": "302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "302", "FORMULA": "C29H53NS", "INCHIAUX": "MQVJIHLUOAYPHF-LCAPWBFGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0002-6910700000-f396f01f68c179225e2b"}, "peaks": [[53.039429, 5918.448242], [55.052349, 4421.53125], [55.055061, 84900.992188], [57.06818, 5873.665039], [57.070709, 68349.601562], [61.011471, 84117.835938], [61.683731, 3910.80542], [63.90704, 3483.338867], [67.054977, 156380.03125], [67.058578, 8387.675781], [69.06675, 6586.478027], [69.070633, 142855.65625], [71.082603, 5882.67041], [71.086243, 78779.375], [75.027092, 19622.59375], [77.039223, 8428.074219], [78.037819, 285532.625], [79.054779, 83826.492188], [81.07045, 599898.0], [82.069603, 4232.54541], [82.073692, 22997.457031], [83.078644, 6167.556152], [83.086067, 331617.8125], [85.10157, 37658.503906], [91.054642, 24962.033203], [92.547157, 6581.11084], [92.553581, 33962.734375], [93.07032, 186241.6875], [95.049438, 10420.43457], [95.085938, 783373.3125], [97.101532, 185303.234375], [97.107979, 5695.966797], [99.117172, 4469.438965], [103.323273, 3464.193115], [105.070236, 34316.921875], [107.08577, 286983.40625], [109.101387, 632292.0625], [111.109329, 7513.459961], [111.117012, 140863.1875], [112.097099, 7718.141602], [119.085258, 28768.244141], [121.101227, 356812.46875], [121.444283, 4072.903564], [123.103378, 4839.338379], [123.107758, 8404.953125], [123.116837, 314901.0], [123.126129, 8443.211914], [125.132507, 67997.984375], [133.101013, 51017.355469], [135.116669, 485414.40625], [137.132355, 151002.40625], [137.143127, 5443.549805], [137.885498, 4012.433105], [139.148132, 12400.328125], [145.101151, 5500.362793], [147.116699, 95713.039062], [148.119568, 4260.950195], [149.132324, 549865.3125], [151.147888, 102502.46875], [157.248367, 3932.264648], [161.132294, 88912.140625], [163.133698, 9465.935547], [163.147827, 349743.4375], [163.161835, 9493.304688], [165.16362, 73604.695312], [175.147766, 68480.679688], [177.163544, 156103.546875], [179.179062, 57002.527344], [189.151169, 2423.466797], [189.163544, 128273.71875], [190.166977, 5129.151367], [191.179276, 53677.082031], [193.194733, 67886.140625], [203.159683, 7049.965332], [203.179092, 183505.453125], [205.194901, 60205.425781], [207.21051, 60814.410156], [217.195007, 99031.773438], [219.210266, 42301.140625], [221.226379, 17977.273438], [231.210358, 51765.648438], [233.224945, 20914.271484], [235.241608, 11960.108398], [245.226135, 47332.851562], [247.242172, 26714.210938], [249.257812, 7975.185547], [257.225342, 9069.548828], [259.241791, 32572.695312], [261.256744, 64323.3125], [273.256714, 8068.689453], [275.27298, 43180.582031], [287.272675, 13689.193359], [289.287292, 26967.712891], [301.288361, 5875.929199], [303.30658, 5558.570312], [315.304169, 14980.19043], [329.319, 5033.024902], [369.350769, 16132.130859], [371.366272, 288543.25], [412.177094, 4022.717773], [448.395935, 3853257.25]], "ms2_explained_intensity": 0.6087}, {"metadata": {"COMPOUND_NAME": "cystine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "609.374000", "EXACTMASS": "608.368", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H56N2O4S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-32(22,4)27(24)14-16-33(25,26)5)35-29(31(38)39)19-41-40-18-28(34)30(36)37/h9,20-21,23-29,35H,6-8,10-19,34H2,1-5H3,(H,36,37)(H,38,39)/t21-,23?,24+,25-,26+,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426800", "EXTRACTSCAN": "1414", "SCANS": "303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "303", "INCHIAUX": "QQWSJFVPIPRRDF-HFXBBQCDSA-N", "FORMULA": "C33H56N2O4S2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][#Branch1][N][C][Branch1][=C][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-014j-3922000000-4f8aa1763fabf73c12b3"}, "peaks": [[53.760311, 1641.756592], [55.055099, 3212.360596], [57.070629, 6349.986816], [59.549042, 1757.843018], [64.085136, 1962.641357], [67.054993, 12303.235352], [69.070587, 14990.162109], [71.086197, 6862.213379], [74.024307, 2975.108887], [74.203072, 1838.419434], [75.598038, 1826.058105], [79.054764, 8814.797852], [81.070503, 61872.707031], [83.086052, 14068.188477], [85.101646, 2130.151123], [91.054619, 9217.253906], [92.552757, 22495.679688], [93.070267, 24904.730469], [95.049843, 2200.733887], [95.079849, 2321.05127], [95.085991, 61675.867188], [97.101517, 13660.458984], [97.613037, 2068.406982], [105.070213, 27916.232422], [107.085747, 32989.132812], [109.10141, 50072.390625], [111.117157, 10912.708984], [116.070137, 2208.128906], [117.070396, 2418.5271], [119.085701, 29853.724609], [120.011353, 7920.508789], [120.836746, 2148.021729], [121.101257, 27059.060547], [122.027359, 7496.029785], [123.116791, 20653.525391], [125.132294, 6126.899414], [131.085281, 4214.024902], [133.10112, 30379.244141], [135.116669, 57308.90625], [137.132477, 8071.508789], [141.39389, 2038.491333], [145.101273, 6852.978027], [147.116653, 82072.046875], [149.132401, 43427.105469], [151.147858, 6448.120117], [151.983093, 17553.042969], [152.056534, 4072.427002], [159.116714, 10713.576172], [161.132156, 77269.757812], [162.058151, 5582.922363], [163.147705, 12739.527344], [165.162949, 11790.59668], [171.115585, 2376.844238], [172.585892, 2314.385498], [173.132416, 7818.989746], [175.147888, 38276.871094], [177.163513, 5173.064453], [179.179306, 5564.935059], [187.147873, 9917.286133], [189.163712, 19516.044922], [193.195023, 6938.897949], [195.025864, 4498.236328], [201.162659, 12287.053711], [203.179626, 16379.481445], [205.194489, 9028.124023], [215.17952, 17852.558594], [217.194122, 11157.024414], [219.210266, 9398.634766], [229.194916, 9053.330078], [230.624344, 2165.246582], [233.226013, 9974.742188], [235.242599, 2326.951172], [241.030609, 37192.925781], [243.21019, 19537.136719], [247.241653, 10102.53125], [257.226135, 10259.467773], [259.241455, 16116.098633], [261.256836, 6169.436523], [273.256287, 8071.95752], [285.256927, 3456.666992], [287.27243, 10679.325195], [313.286896, 4302.017578], [369.350677, 188045.1875], [391.007812, 2337.452148], [446.382172, 5528.416016], [480.366547, 9435.314453], [488.355286, 16766.011719], [609.371521, 26219.21875], [609.454712, 4081.174316]], "ms2_explained_intensity": 0.924}, {"metadata": {"COMPOUND_NAME": "diaminopropane_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "445.451000", "EXACTMASS": "444.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H56N2/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(32-19-7-18-31)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28,32H,6-20,31H2,1-5H3/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426801", "EXTRACTSCAN": "1415", "SCANS": "304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "304", "FORMULA": "C30H56N2", "INCHIAUX": "WALWTGKDFITBPI-WHCWVIOUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=Branch1][N][C][C][C][N][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0002-2200900000-9271c14841542481e742"}, "peaks": [[55.054501, 101018.898438], [57.07008, 70219.671875], [58.065338, 880924.4375], [58.06852, 80848.789062], [58.069939, 32776.558594], [64.394234, 7825.632324], [67.054314, 187855.921875], [67.058113, 13649.621094], [69.069931, 168529.546875], [71.086243, 90491.84375], [75.092323, 577642.8125], [75.096329, 32831.179688], [79.054817, 91964.828125], [81.070457, 588432.0], [81.077332, 17174.050781], [83.086098, 397657.40625], [83.090553, 16260.06543], [83.495239, 9171.81543], [85.101013, 36037.878906], [91.054527, 43138.632812], [92.549553, 45038.421875], [92.556053, 17175.275391], [93.070312, 211021.171875], [95.04924, 10707.986328], [95.085953, 1016987.125], [95.091537, 37013.152344], [95.094498, 29719.582031], [95.099083, 8656.663086], [97.101562, 199364.84375], [100.465523, 8109.34375], [105.070137, 46708.167969], [107.08577, 366544.34375], [109.10141, 822749.625], [109.108688, 22313.941406], [110.092888, 8648.131836], [111.116989, 125713.148438], [111.358856, 26878.265625], [111.366081, 12415.197266], [119.085281, 43532.46875], [121.101257, 445422.6875], [121.109352, 13721.958984], [123.116829, 355987.90625], [124.987167, 8552.459961], [125.131752, 36178.359375], [133.100708, 71121.515625], [135.116684, 518863.0625], [137.123138, 8753.004883], [137.132355, 131722.546875], [147.116623, 121922.664062], [149.132309, 544403.0625], [151.147949, 92233.554688], [161.131821, 100921.132812], [163.147797, 307594.5625], [165.163589, 58658.523438], [168.515167, 8422.327148], [175.147537, 74973.09375], [177.163406, 116691.226562], [179.178391, 26539.683594], [189.148621, 10260.696289], [189.163727, 138715.953125], [191.178329, 34803.972656], [193.194168, 39370.058594], [203.17923, 130487.21875], [205.194229, 36417.167969], [207.209839, 39524.484375], [217.194244, 70192.351562], [219.21022, 32600.582031], [221.226074, 16490.685547], [231.209396, 34470.746094], [233.224747, 23720.638672], [245.225311, 28978.714844], [247.241348, 27422.925781], [259.239136, 17517.261719], [261.256775, 41835.691406], [263.016602, 9514.123047], [275.272705, 31585.972656], [287.273682, 10606.333008], [289.287506, 20497.011719], [371.366943, 120775.5625], [400.394073, 14547.104492], [428.424255, 1257555.5], [445.180115, 13352.224609], [445.284027, 35819.28125], [445.323029, 114894.515625], [445.348083, 97202.695312], [445.450592, 15618178.0], [445.552643, 73410.804688], [445.579407, 111467.335938], [445.615692, 36506.523438]], "ms2_explained_intensity": 0.3791}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "501.477000", "EXACTMASS": "500.471", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C33H60N2O/c1-23(2)10-9-11-24(3)29-14-15-30-28-13-12-26-22-27(35-21-8-7-20-34-25(4)36)16-18-32(26,5)31(28)17-19-33(29,30)6/h23-24,26-31,35H,7-22H2,1-6H3,(H,34,36)/t24-,26?,27?,28+,29-,30+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426802", "EXTRACTSCAN": "1416", "SCANS": "305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "305", "FORMULA": "C33H60N2O", "INCHIAUX": "LGDLWWDROSCXPY-TWJDZKQFSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-0udi-3600090000-3e6bc77e4d96ec11819f"}, "peaks": [[55.055061, 2201660.75], [55.715141, 567541.375], [55.716591, 1869834.875], [55.71962, 15159424.0], [57.070641, 1533563.0], [60.04509, 785867.5625], [67.054993, 3689027.25], [69.070618, 3349535.25], [70.065773, 247365.265625], [71.086243, 1286917.875], [72.041382, 303402.5], [72.04509, 4926168.0], [72.077408, 434987.21875], [72.08149, 12258753.0], [72.08506, 163157.1875], [72.085747, 329163.25], [73.501991, 191416.375], [79.054848, 1858012.875], [79.599388, 157413.78125], [80.825981, 189089.09375], [81.065628, 442323.28125], [81.070473, 11488227.0], [81.074341, 208764.890625], [83.086128, 6887254.5], [83.091187, 280739.0625], [85.101547, 469668.0625], [91.054977, 548409.625], [92.54863, 636634.1875], [92.555107, 502946.71875], [93.070312, 4349712.0], [95.085968, 18147750.0], [95.092422, 306539.09375], [97.101593, 3220993.25], [105.070107, 807133.0625], [107.085823, 6397362.5], [109.101433, 13553461.0], [111.11692, 1685237.5], [114.070518, 263862.875], [114.075111, 523815.1875], [114.091553, 93030992.0], [114.104317, 333747.34375], [114.108292, 682096.8125], [119.085602, 773384.5], [121.092407, 320386.96875], [121.101242, 6998136.5], [123.116898, 5671932.5], [125.132843, 537770.0], [125.366524, 400486.03125], [131.117844, 48397276.0], [132.816727, 216837.9375], [133.100967, 1072336.5], [135.106232, 270974.4375], [135.116699, 8500526.0], [136.471451, 204875.28125], [137.132507, 2299534.75], [147.116608, 2301408.25], [149.13237, 9026195.0], [149.144577, 270132.90625], [151.148148, 1323546.5], [161.132477, 1529815.375], [163.147949, 5505446.0], [165.163818, 438932.5], [175.148346, 1079896.125], [177.163559, 1554071.5], [179.179214, 531476.375], [189.163742, 1852825.0], [191.179886, 370352.875], [193.195435, 840375.0], [203.17952, 1644677.75], [205.19574, 467192.40625], [207.21106, 592723.125], [217.194611, 1419793.875], [219.210449, 339294.59375], [221.226318, 215311.296875], [231.212143, 295968.53125], [235.119614, 217958.375], [245.225906, 304800.875], [247.242264, 413901.125], [259.242157, 428200.625], [261.257355, 676747.0625], [273.252045, 192071.828125], [275.273193, 249866.65625], [289.289673, 199947.71875], [293.8284, 245207.421875], [357.579193, 220158.015625], [371.365692, 1327716.25], [442.443207, 971096.6875], [501.277832, 808195.75], [501.324646, 1836907.75], [501.476807, 283652416.0], [501.596832, 1115450.25], [501.631287, 1912640.0], [501.719421, 339890.84375]], "ms2_explained_intensity": 0.4694}, {"metadata": {"COMPOUND_NAME": "Cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.384000", "EXACTMASS": "491.38", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO2S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-34)28(32)33)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31,34H,6-18H2,1-5H3,(H,32,33)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426803", "EXTRACTSCAN": "1417", "SCANS": "306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "306", "FORMULA": "C30H53NO2S", "INCHIAUX": "MYBHYSIVZJQXMQ-OJIGXQAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-015c-3925100000-89c145157efc9efebab7"}, "peaks": [[54.71154, 2977.013916], [55.05447, 11028.441406], [57.070049, 12359.419922], [57.26025, 2174.654785], [63.006741, 2024.117065], [67.054283, 26255.244141], [69.06987, 23632.804688], [71.086166, 12952.208008], [75.026207, 104664.0625], [75.030678, 7316.303223], [79.054878, 25725.234375], [80.061943, 2268.723633], [81.070473, 68863.703125], [82.231087, 2182.838379], [83.086121, 31107.642578], [85.101158, 6193.65332], [85.430344, 2014.059204], [89.718422, 1942.534912], [91.054558, 22404.4375], [92.053383, 28697.707031], [92.062157, 3210.690186], [92.548248, 5817.081543], [92.554718, 10471.401367], [93.070351, 60891.109375], [94.077293, 9049.374023], [95.048798, 7291.410645], [95.085968, 128777.109375], [95.091568, 6039.759277], [96.088608, 3090.2771], [97.064713, 3686.135498], [97.101624, 21749.330078], [100.177567, 2950.132324], [105.070129, 56885.425781], [107.049431, 28385.419922], [107.085823, 52594.960938], [108.047157, 48471.730469], [108.056038, 9709.65625], [108.093193, 3409.760498], [109.050941, 4684.478027], [109.064331, 6060.032715], [109.101433, 53393.890625], [110.043694, 23771.080078], [111.080017, 3936.313232], [111.117203, 13846.711914], [117.070091, 16764.34375], [118.077026, 8040.338379], [119.085663, 34123.238281], [120.092697, 6168.538086], [121.064972, 23078.867188], [121.101227, 57129.324219], [122.072357, 6026.771973], [123.080559, 17507.376953], [123.11673, 22622.083984], [125.09552, 3257.206543], [125.132103, 4167.263184], [128.061676, 2576.208252], [129.069916, 16538.810547], [130.077271, 3146.15918], [131.085403, 39917.84375], [133.063904, 6663.318359], [133.10112, 57333.925781], [134.107803, 6213.866699], [135.080353, 10931.142578], [135.11676, 72465.875], [136.088089, 40749.117188], [136.123795, 3185.046387], [137.095673, 5121.345215], [137.131454, 9193.796875], [139.074387, 4343.873047], [141.069763, 10599.326172], [142.076859, 8680.449219], [142.087173, 2999.607178], [143.085403, 53919.976562], [144.092499, 7681.28125], [145.064255, 2315.849854], [145.10112, 43476.375], [146.072357, 2376.581787], [146.107895, 3601.658936], [147.080002, 11154.638672], [147.106018, 3277.372803], [147.116547, 41846.816406], [149.096268, 4427.458984], [149.132385, 44215.125], [151.073868, 3402.186523], [151.146759, 7316.294922], [155.085312, 13165.147461], [156.093872, 12287.770508], [157.101089, 52032.125], [158.097717, 2411.894775], [158.108871, 28742.896484], [159.079422, 7011.687012], [159.116623, 48417.410156], [160.123077, 6337.916016], [161.084167, 3196.839355], [161.09581, 48529.015625], [161.132202, 27162.300781], [162.102646, 3091.359619], [163.110809, 5537.384766], [163.14801, 24313.166016], [164.119003, 3022.885498], [165.163071, 5470.205078], [169.101166, 15903.180664], [170.108047, 4978.51123], [171.116837, 21534.851562], [172.12413, 5276.633301], [173.095123, 5197.325195], [173.132462, 18059.695312], [175.111755, 16880.25], [175.147415, 12573.044922], [176.117905, 5743.321777], [177.12674, 7932.71582], [177.163422, 16838.654297], [179.17836, 5312.060547], [183.116501, 14294.514648], [185.132339, 18270.523438], [186.13916, 2937.285889], [187.111069, 6771.502441], [187.147644, 16876.646484], [189.126434, 6094.96582], [189.163834, 10650.398438], [191.178543, 8684.595703], [193.194397, 7588.903809], [197.132416, 15233.273438], [199.133942, 2065.821289], [199.148102, 19802.8125], [201.126663, 8250.738281], [201.163284, 11132.069336], [203.142365, 4809.175293], [203.179306, 4896.113281], [205.194107, 8371.540039], [206.201675, 3331.123779], [207.209625, 3353.047852], [211.147705, 39851.230469], [212.155212, 4998.148438], [213.16362, 13980.852539], [215.141937, 9044.563477], [215.178177, 8584.331055], [217.158188, 4982.460449], [217.193527, 6208.019043], [219.209839, 6052.649414], [225.162735, 10049.548828], [226.170776, 4571.733887], [227.178497, 6837.252441], [229.158096, 22466.847656], [229.193329, 5761.621582], [230.165192, 3585.467773], [231.173401, 4148.341309], [231.209991, 5739.953125], [233.224945, 5946.623047], [238.170822, 3541.176758], [239.178909, 9718.430664], [243.173813, 5308.477051], [243.209335, 7261.013184], [244.181854, 2514.904541], [245.186447, 2671.174561], [245.225754, 13320.28125], [247.241196, 43694.390625], [252.187225, 3203.654297], [253.194382, 23860.685547], [255.210098, 4125.686035], [257.188721, 2592.096924], [257.225861, 4508.680664], [259.240204, 3790.598389], [261.255951, 7947.297363], [271.204803, 22359.681641], [271.240662, 6626.810059], [273.257019, 7403.028809], [275.275543, 3279.027588], [285.221344, 2541.471191], [285.257355, 3327.93042], [289.289368, 3242.534668], [299.236206, 5762.925293], [299.270874, 3265.59668], [313.254547, 2478.952881], [313.288116, 9305.263672], [325.287781, 4974.380371], [337.529877, 2784.960938], [341.320374, 6649.869629], [351.303436, 20601.662109], [355.298126, 20855.779297], [355.334778, 5662.65625], [356.306427, 110971.03125], [356.341309, 4041.352295], [365.320129, 12061.617188], [366.327301, 109877.484375], [367.333862, 8085.041992], [369.314331, 363445.71875], [383.330963, 6614.206055], [384.337799, 281301.28125], [412.393707, 3488.63916], [426.407715, 16454.412109], [428.417725, 15200.538086], [474.38678, 8448.484375], [492.408203, 176208.8125]], "ms2_explained_intensity": 0.9055}, {"metadata": {"COMPOUND_NAME": "Cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.386000", "EXACTMASS": "491.38", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO2S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-34)28(32)33)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31,34H,6-18H2,1-5H3,(H,32,33)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426804", "EXTRACTSCAN": "1418", "SCANS": "307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "307", "FORMULA": "C30H53NO2S", "INCHIAUX": "MYBHYSIVZJQXMQ-OJIGXQAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0bt9-2901700000-26204273d842a245bfeb"}, "peaks": [[52.708111, 3094.049316], [54.709301, 3892.936523], [55.055038, 1889.574341], [55.602268, 1874.391602], [57.070641, 3739.871094], [61.011379, 4237.245605], [67.055008, 7472.17627], [69.070557, 7414.915039], [71.086258, 3776.80835], [75.02697, 6962.325195], [79.054787, 4263.772949], [81.070473, 20744.53125], [83.086098, 8150.974121], [91.054604, 6700.205078], [92.547928, 4270.054688], [92.554268, 11239.478516], [93.070236, 6680.32666], [95.086067, 22381.142578], [97.101593, 4925.136719], [105.070099, 27554.777344], [107.085876, 10867.525391], [108.048012, 270596.125], [108.080933, 2182.584229], [109.101662, 13516.28125], [110.043793, 2603.622559], [111.117264, 2798.566162], [117.070068, 5682.061523], [119.085403, 11352.302734], [121.076141, 2434.01001], [121.101189, 9052.537109], [122.096626, 16763.921875], [123.116837, 6753.137207], [124.023376, 2023.891602], [131.085266, 8213.250977], [133.101028, 17288.699219], [134.096283, 21185.396484], [135.116135, 10255.138672], [137.132614, 2546.438721], [143.084885, 2975.338379], [145.101227, 17204.261719], [147.116486, 16190.232422], [148.111832, 6328.001465], [149.132675, 8609.858398], [157.101334, 4743.743164], [159.116653, 28844.001953], [161.095184, 2249.762695], [161.132629, 10040.691406], [163.14798, 3849.997803], [171.116745, 2107.357422], [173.131821, 10044.130859], [175.148895, 3113.577637], [180.082993, 2058.784668], [185.132584, 5931.438965], [187.147964, 6271.533203], [199.14859, 4552.65332], [201.163849, 6775.930176], [213.164032, 7026.031738], [215.179382, 4244.895508], [229.194092, 2962.023926], [241.194321, 5656.666504], [247.242126, 2004.700195], [250.827911, 1970.612305], [255.208786, 3126.55249], [259.242859, 2734.760742], [273.258423, 2135.707275], [313.290558, 2418.071045], [334.661469, 2114.068604], [367.335449, 45222.886719], [385.346771, 11380.208984], [396.360809, 5514.850098], [401.364075, 3439.168945], [410.377258, 270889.75], [411.386169, 5379.692871], [414.37207, 4038.681885], [428.387146, 41171.691406], [456.365784, 9910.168945], [474.375763, 60550.617188], [492.386749, 77540.25], [492.45517, 15875.380859]], "ms2_explained_intensity": 0.6781}, {"metadata": {"COMPOUND_NAME": "Cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.386000", "EXACTMASS": "491.38", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO2S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-34)28(32)33)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31,34H,6-18H2,1-5H3,(H,32,33)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426805", "EXTRACTSCAN": "1419", "SCANS": "308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "308", "FORMULA": "C30H53NO2S", "INCHIAUX": "MYBHYSIVZJQXMQ-OJIGXQAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-017l-5916300000-8402e81945e362eadb35"}, "peaks": [[55.055038, 1976.95752], [57.070751, 3472.704346], [67.054771, 6595.908203], [69.07045, 6642.723633], [71.08609, 3455.314453], [73.691704, 1569.400879], [75.026939, 46526.695312], [79.054703, 8076.993652], [81.070419, 17811.994141], [83.085953, 7858.791016], [85.526138, 1783.609009], [91.054703, 6785.82666], [92.053253, 8028.490234], [92.550217, 7689.506348], [93.070473, 13359.000977], [94.078369, 2654.695557], [95.085953, 30170.404297], [97.101433, 5468.920898], [105.070183, 11915.339844], [107.049438, 7846.76709], [107.085632, 16219.566406], [108.048019, 8696.526367], [108.056549, 3303.532471], [109.064781, 2142.859863], [109.101402, 12512.462891], [117.07, 5377.300293], [118.077957, 2687.65332], [119.08535, 11166.355469], [121.064873, 6867.476562], [121.101219, 13136.530273], [122.073128, 2763.953857], [123.080406, 4920.184082], [123.116692, 6923.085938], [129.069366, 1931.681152], [131.085526, 8137.593262], [133.101059, 13819.298828], [135.080109, 2454.103027], [135.116684, 15423.285156], [136.088287, 6261.453125], [137.132584, 2184.287109], [139.075378, 2402.331787], [143.085388, 12596.418945], [145.101395, 11681.854492], [147.079575, 3386.170898], [147.116837, 9213.723633], [149.132324, 9662.754883], [155.085419, 2885.787109], [157.101044, 9593.597656], [158.108826, 6552.797363], [159.116241, 11344.229492], [161.096069, 10145.614258], [161.132294, 6286.286621], [163.147781, 5345.927246], [169.10051, 3376.351807], [171.11647, 5080.322266], [173.13208, 5456.397949], [175.111191, 3022.314697], [177.163101, 3298.517822], [183.116562, 3942.154053], [185.132004, 2926.09082], [187.148315, 2129.874756], [197.132156, 3762.138184], [199.147842, 3912.220459], [201.163177, 3664.44873], [211.147491, 7334.609863], [213.162659, 5071.917969], [215.1436, 2587.911377], [229.157898, 6179.723633], [239.178253, 3033.02417], [243.210037, 2778.286133], [245.225967, 3458.052246], [247.241501, 6333.019531], [253.194977, 6972.983887], [271.204376, 5498.08252], [299.235382, 1874.727051], [341.318298, 2465.516602], [355.298706, 5167.788574], [356.306793, 22510.599609], [366.326874, 22641.408203], [367.333588, 2796.979736], [369.314453, 79577.171875], [384.337708, 68480.585938], [384.38858, 2038.810059], [410.375916, 18680.498047], [428.388123, 22844.347656], [445.583282, 2163.301514], [447.791016, 2109.061279], [474.373535, 7900.743652], [492.385406, 33046.246094], [492.447906, 19309.144531]], "ms2_explained_intensity": 0.892}, {"metadata": {"COMPOUND_NAME": "Cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.386000", "EXACTMASS": "491.38", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO2S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-34)28(32)33)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31,34H,6-18H2,1-5H3,(H,32,33)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426806", "EXTRACTSCAN": "1420", "SCANS": "309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "309", "FORMULA": "C30H53NO2S", "INCHIAUX": "MYBHYSIVZJQXMQ-OJIGXQAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-001i-7922000000-50ccab47440f8d665c62"}, "peaks": [[53.039421, 2112.99585], [54.707241, 2355.526123], [54.709469, 5609.539062], [55.055191, 6283.84082], [57.07077, 10040.224609], [60.355431, 1945.953613], [62.776749, 1847.046753], [65.039383, 2687.521484], [67.054993, 23217.169922], [69.070732, 17578.730469], [71.086304, 14731.833984], [77.039673, 2395.743652], [78.394203, 1851.215576], [78.985443, 2705.448242], [79.054863, 38376.363281], [80.050034, 1812.359619], [81.060562, 3195.592529], [81.070503, 506053.15625], [82.065773, 5061.921387], [83.086113, 27511.914062], [85.101692, 8767.120117], [85.415428, 2063.576416], [89.060333, 4067.643799], [91.054733, 17572.054688], [92.01693, 45377.191406], [92.551117, 12791.884766], [93.070374, 48926.820312], [93.768929, 1942.00415], [95.049767, 3901.479248], [95.07972, 3174.399414], [95.085983, 88237.890625], [97.101753, 22901.576172], [105.070137, 43863.824219], [107.085823, 54823.351562], [108.048172, 6627.506348], [109.095459, 1787.283936], [109.101418, 74623.664062], [111.117149, 18774.421875], [117.069527, 2679.341797], [119.085716, 37450.261719], [121.101273, 49514.90625], [123.11689, 32936.75], [124.042763, 170862.015625], [125.132507, 8132.893555], [131.08551, 9196.293945], [133.085541, 3928.415039], [133.101089, 44286.652344], [135.116852, 65893.554688], [135.125687, 1404.083862], [137.132263, 17352.886719], [139.14827, 2814.699219], [145.101288, 16278.506836], [147.116669, 94820.671875], [147.12854, 3101.500977], [149.132355, 57856.980469], [151.147339, 11420.879883], [154.071671, 2223.035889], [159.116486, 17264.990234], [161.121384, 1348.475098], [161.132233, 81208.742188], [161.142899, 1492.765503], [162.057877, 6682.837891], [163.147919, 27060.201172], [165.164001, 10344.170898], [172.712479, 2145.773926], [173.132004, 11178.980469], [175.147934, 63767.988281], [175.163284, 2380.909424], [177.162521, 10898.383789], [179.178802, 15253.116211], [187.148041, 17129.535156], [189.163483, 37742.007812], [191.179169, 6615.461426], [193.194977, 12323.045898], [200.319641, 2137.678467], [201.163681, 23920.505859], [203.179245, 28509.28125], [205.195312, 11254.496094], [207.21022, 11586.436523], [215.179337, 35529.171875], [217.195129, 20543.167969], [219.2108, 11776.02832], [221.226456, 5200.183105], [229.194885, 27590.525391], [231.212296, 4341.299316], [233.226303, 16778.541016], [235.243393, 2844.372803], [243.210297, 48576.496094], [245.225677, 8347.447266], [247.241638, 9367.254883], [257.226532, 19978.736328], [259.241364, 22625.720703], [261.256958, 4406.720703], [271.240479, 3041.972412], [273.256714, 14316.331055], [275.274384, 3659.995361], [285.256714, 7223.820312], [287.272278, 25033.705078], [299.270538, 4248.025391], [301.287994, 13275.632812], [303.303497, 3990.060303], [313.28772, 7893.004883], [369.350708, 252826.625], [369.390839, 3750.242188], [398.375732, 5124.793457], [412.389374, 3236.625], [492.38266, 110689.109375]], "ms2_explained_intensity": 0.8495}, {"metadata": {"COMPOUND_NAME": "Glucosamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "548.430000", "EXACTMASS": "547.424", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h9,18,20-21,23-31,34,36-39H,6-8,10-17,19H2,1-5H3/t21-,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426807", "EXTRACTSCAN": "1421", "SCANS": "310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "310", "FORMULA": "C33H57NO5", "INCHIAUX": "YPNGJBISDYSTPV-UFBQPSCBSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-029t-4911010000-7ea9e586ce8b4e850e7b"}, "peaks": [[53.003132, 2178.27832], [55.055141, 18788.074219], [56.05027, 7292.397461], [57.068161, 2491.257324], [57.070679, 27885.589844], [58.040859, 3015.1521], [58.932659, 4550.09082], [58.935421, 12356.338867], [60.04517, 6243.74707], [60.933651, 5065.670898], [60.936562, 15454.37793], [60.94001, 25615.398438], [67.030037, 2368.052979], [67.051529, 3997.006592], [67.054947, 57555.785156], [69.070572, 62384.960938], [71.086166, 35713.179688], [72.045082, 47376.640625], [74.060661, 2994.779541], [76.051163, 43592.320312], [77.03907, 3169.294434], [78.634178, 2687.44751], [79.05027, 3323.678223], [79.054817, 56964.078125], [81.060623, 3976.432373], [81.070473, 655154.75], [81.074127, 12053.476562], [82.073677, 6377.78418], [83.086067, 76144.335938], [84.044907, 29098.314453], [85.028816, 5142.380859], [85.101837, 21539.056641], [91.054703, 42956.195312], [92.548859, 7372.5625], [92.555122, 8960.356445], [93.070343, 113959.726562], [95.049538, 8679.515625], [95.08596, 262437.90625], [96.044861, 4210.72168], [96.089302, 11261.083984], [97.101517, 51914.839844], [98.060562, 8365.216797], [99.337433, 2550.2229], [102.055313, 6610.171875], [105.070137, 106666.179688], [107.078407, 4654.392578], [107.08049, 2607.648193], [107.08577, 140176.65625], [108.088783, 2513.756104], [109.095688, 3941.97583], [109.101418, 214819.109375], [110.104874, 7918.071289], [111.117073, 57014.910156], [111.124443, 4038.334717], [114.055023, 3629.339111], [116.082191, 9397.62793], [117.070351, 6879.007324], [118.049973, 119254.359375], [119.053337, 18436.638672], [119.076981, 4454.062988], [119.085663, 108779.726562], [120.065643, 3611.411133], [121.092247, 4470.945312], [121.094887, 1829.476318], [121.101219, 126833.484375], [122.104187, 3638.531006], [123.116859, 106402.796875], [124.12085, 4482.229004], [125.132278, 23639.294922], [126.055206, 8665.359375], [127.038887, 3371.527832], [131.084976, 20699.535156], [131.093689, 2977.086182], [132.842529, 2900.459717], [133.101074, 125340.382812], [133.111221, 5032.007324], [134.105865, 2809.657471], [135.108002, 3601.016602], [135.116684, 208398.953125], [136.120056, 6983.090332], [137.132401, 40735.042969], [139.147903, 3594.612549], [144.06575, 23175.359375], [145.100983, 38551.828125], [147.104324, 6458.116211], [147.106613, 4367.50293], [147.116623, 311415.34375], [149.132339, 149535.125], [149.144516, 5207.80957], [150.135834, 8328.817383], [150.735275, 2610.977783], [151.147919, 31805.865234], [153.875336, 2987.46167], [157.101303, 2744.438477], [159.088074, 6355.472656], [159.116684, 47650.492188], [159.128998, 3455.957031], [160.059937, 4283.90918], [160.071411, 298613.4375], [161.075729, 51992.949219], [161.120255, 4058.375732], [161.132233, 276773.34375], [162.061996, 6179.521973], [162.075821, 161308.09375], [163.147842, 60726.878906], [163.161774, 2806.11499], [164.151688, 7289.75293], [165.16362, 32718.927734], [173.132111, 32099.386719], [175.147858, 142595.453125], [177.097992, 74921.296875], [177.163391, 30189.349609], [178.102219, 12170.118164], [179.179352, 32799.429688], [180.086258, 78558.898438], [185.132477, 2723.364502], [187.147888, 38091.890625], [189.163452, 74728.28125], [191.178818, 14632.253906], [193.194931, 30329.533203], [200.092255, 5660.465332], [201.163559, 56643.78125], [201.181992, 4188.593262], [203.179199, 66633.5625], [203.197083, 4453.223633], [205.194931, 21784.326172], [207.210205, 18687.244141], [215.179047, 75843.625], [217.194977, 37653.082031], [218.101212, 3306.384521], [219.210541, 35725.832031], [221.225845, 5830.783691], [229.194611, 49634.6875], [229.215134, 4360.04248], [231.21167, 6928.216797], [233.225815, 39963.871094], [235.242355, 7685.935547], [241.194931, 4153.985352], [243.210327, 75809.96875], [245.225845, 18647.917969], [247.242111, 28663.158203], [255.211807, 3785.466553], [257.225647, 51649.878906], [259.241364, 52131.71875], [261.257965, 16299.478516], [271.243713, 5854.02832], [273.257782, 33411.707031], [275.271484, 3044.25415], [285.257385, 12991.033203], [287.272797, 44339.511719], [291.580933, 3294.203125], [299.274902, 8365.693359], [301.287506, 15983.234375], [303.305176, 3297.452637], [313.289276, 13645.490234], [327.304321, 3887.672852], [369.309723, 5686.629395], [369.350708, 587031.5625], [372.371338, 4381.816895], [426.410492, 10062.516602], [427.411957, 58683.550781], [473.41806, 13238.175781], [507.211975, 3083.499756], [516.006226, 3144.224854], [530.419373, 236427.984375], [530.502563, 4427.941895], [548.30426, 3481.65625], [548.320435, 8137.64209], [548.459534, 501463.96875], [558.894165, 3512.172852]], "ms2_explained_intensity": 0.8258}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.445000", "EXACTMASS": "499.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(34-33(30(35)36)17-6-7-18-33)15-19-31(24,4)29(26)16-20-32(27,28)5/h22-29,34H,6-21H2,1-5H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426808", "EXTRACTSCAN": "1422", "SCANS": "311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "311", "FORMULA": "C33H57NO2", "INCHIAUX": "AHPKSZOWYOJPED-QKQRDVNLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0f89-5910030000-947097dc27ab92427bcf"}, "peaks": [[50.16032, 1766.760986], [50.415058, 2106.185303], [55.05505, 23357.199219], [55.601971, 7598.740234], [55.605, 54081.078125], [57.07074, 19111.849609], [59.083679, 2107.057129], [61.136269, 2276.170898], [62.558811, 1917.074829], [64.427452, 2384.934082], [65.038872, 2396.363281], [67.054947, 56801.914062], [69.07058, 48320.34375], [71.086243, 26613.193359], [76.930038, 1996.501587], [79.05481, 27431.324219], [81.07045, 190834.546875], [83.086067, 93914.695312], [84.081306, 483465.875], [85.101646, 15395.666016], [91.054802, 6939.582031], [92.549568, 17743.095703], [92.556084, 6507.936035], [93.070343, 58848.007812], [95.08593, 275178.78125], [97.10154, 61889.933594], [100.920921, 2583.663086], [102.203941, 1948.906006], [104.425743, 2246.470215], [105.070312, 13972.69043], [107.078323, 3183.199951], [107.085732, 98370.570312], [109.093452, 3411.633545], [109.101402, 229879.3125], [111.117027, 49922.355469], [119.085617, 11938.092773], [121.092323, 4545.067871], [121.101242, 125980.046875], [123.107674, 4009.745117], [123.109459, 2191.827637], [123.116814, 110318.789062], [125.13253, 27182.488281], [130.078476, 11301.649414], [130.086166, 679916.3125], [133.101044, 18518.898438], [135.116669, 187119.6875], [137.132263, 55367.519531], [139.148621, 4713.807129], [147.116608, 31849.087891], [149.119522, 4259.925293], [149.123245, 2670.09375], [149.132294, 209951.59375], [149.144531, 5265.751465], [151.147903, 46750.660156], [161.131973, 24989.205078], [163.147888, 143722.078125], [163.168549, 3284.301758], [165.163406, 31778.777344], [175.147873, 28863.300781], [177.163467, 52975.929688], [179.178833, 23767.486328], [189.16333, 52944.1875], [189.179077, 3538.28418], [191.17894, 24125.478516], [193.194794, 31355.552734], [203.179321, 62771.140625], [203.197235, 4586.196777], [205.194794, 26129.806641], [207.210175, 28930.423828], [217.194824, 41281.425781], [219.210251, 20338.208984], [221.226486, 10302.515625], [231.210129, 20420.789062], [233.227402, 5778.214844], [235.24205, 6552.558105], [245.225632, 25283.169922], [247.242081, 12632.901367], [249.257889, 5506.89502], [259.241211, 15595.990234], [261.256836, 33437.46875], [273.25705, 4153.347168], [275.273254, 23425.261719], [283.528534, 2596.404785], [287.2724, 3513.859619], [289.288147, 9722.025391], [315.304077, 7622.652832], [371.366364, 171208.921875], [396.732635, 2771.648926], [454.44165, 8917.623047], [480.847839, 2744.17041], [500.295044, 5368.048828], [500.444946, 1033936.3125], [528.691711, 2606.18457]], "ms2_explained_intensity": 0.7494}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.445000", "EXACTMASS": "499.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(34-33(30(35)36)17-6-7-18-33)15-19-31(24,4)29(26)16-20-32(27,28)5/h22-29,34H,6-21H2,1-5H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:2533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426809", "EXTRACTSCAN": "1423", "SCANS": "312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "312", "FORMULA": "C33H57NO2", "INCHIAUX": "AHPKSZOWYOJPED-QKQRDVNLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0ue9-5910040000-469eec1cd9120e0bf058"}, "peaks": [[51.237968, 1947.800293], [54.438412, 2114.106201], [55.05505, 33014.007812], [55.602081, 8589.174805], [55.605019, 68092.796875], [57.070721, 32230.126953], [57.416611, 2265.953613], [63.477718, 2211.709717], [65.039459, 3134.938232], [67.054977, 79328.78125], [69.070648, 67625.734375], [71.086227, 38221.546875], [75.026978, 26972.091797], [79.054779, 33722.070312], [81.070473, 268596.65625], [83.08609, 133079.5], [83.091187, 5047.194824], [84.081322, 391416.375], [85.10173, 18995.898438], [91.05468, 14204.441406], [92.553398, 13631.835938], [93.070343, 81874.554688], [93.076111, 5197.686523], [95.049637, 4483.93457], [95.085968, 329407.25], [97.10157, 93909.460938], [105.070053, 19213.701172], [107.078377, 4775.525391], [107.085808, 126137.515625], [109.093559, 5741.255371], [109.095886, 4721.639648], [109.101433, 270625.65625], [111.117081, 67061.359375], [111.124451, 4301.688965], [113.060158, 2474.896729], [114.091713, 4991.861816], [119.085518, 16025.301758], [121.088211, 2829.674072], [121.092422, 5929.257324], [121.094429, 3236.970459], [121.10125, 164580.0], [123.107773, 2626.642334], [123.110313, 2457.499268], [123.116913, 133599.703125], [123.126244, 3078.710693], [125.109734, 2744.87793], [125.132637, 35249.957031], [125.584923, 2537.532959], [130.078415, 9515.089844], [130.086197, 657666.875], [131.118484, 6609.148926], [133.101074, 24385.921875], [135.116699, 228388.828125], [137.132309, 74152.203125], [139.148056, 7577.043945], [141.864899, 2587.98877], [144.084412, 9708.484375], [144.837555, 2209.040527], [145.101501, 3024.077148], [147.116577, 49548.007812], [147.12709, 4123.102539], [149.119995, 6223.291504], [149.122574, 4599.265625], [149.132339, 276001.3125], [151.147797, 48675.234375], [159.116547, 3639.655518], [161.132339, 38345.023438], [163.133667, 3849.713623], [163.136826, 2608.082031], [163.147858, 173514.46875], [163.161713, 6497.447266], [165.163818, 38546.851562], [175.147827, 32511.667969], [177.163467, 78144.304688], [179.17923, 32103.517578], [187.148209, 2641.145996], [189.163422, 61055.902344], [189.17923, 4007.265137], [191.179199, 28879.722656], [193.194824, 37313.015625], [203.179199, 87655.851562], [205.194702, 31353.433594], [207.210388, 34639.578125], [217.194717, 45054.9375], [219.210342, 22686.173828], [221.225845, 15059.013672], [226.472961, 2485.378174], [229.194336, 3475.717773], [231.210281, 26190.548828], [233.226715, 9688.878906], [235.240936, 7141.061035], [243.210236, 4204.833984], [245.225632, 28988.511719], [247.24176, 14983.793945], [249.257324, 5358.09082], [255.211487, 2938.189941], [259.240784, 15928.141602], [261.256775, 37322.109375], [273.256927, 3655.699707], [275.272888, 25377.6875], [287.272644, 6337.700195], [289.288788, 17430.373047], [293.926453, 2367.447021], [297.259064, 4718.132812], [301.287231, 3286.527344], [303.301361, 2941.708984], [315.304871, 7682.954102], [329.319275, 4042.507812], [331.0047, 2374.123535], [369.350281, 3512.754883], [370.355896, 3049.81543], [371.328339, 2748.431641], [371.366394, 183074.09375], [409.381531, 4372.59668], [454.440582, 20842.25], [500.294678, 7558.160156], [500.444946, 1339398.25]], "ms2_explained_intensity": 0.7302}, {"metadata": {"COMPOUND_NAME": "cystine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "611.390000", "EXACTMASS": "610.384", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N2O4S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-32(22,4)27(24)14-16-33(25,26)5)35-29(31(38)39)19-41-40-18-28(34)30(36)37/h20-29,35H,6-19,34H2,1-5H3,(H,36,37)(H,38,39)/t21-,22?,23?,24+,25-,26+,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch5.mzML:scan:1904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426810", "EXTRACTSCAN": "1424", "SCANS": "313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "313", "INCHIAUX": "PEJTUVSFNXVAAV-SHTOCGPMSA-N", "FORMULA": "C33H58N2O4S2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][Branch1][=C][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-01ox-4920202000-f3dfffffaa16b9c7d7f2"}, "peaks": [[54.485352, 23010.320312], [55.055092, 19289.111328], [57.07037, 10959.082031], [67.054962, 47989.835938], [67.931976, 25934.287109], [69.070618, 44367.023438], [71.086327, 19816.269531], [73.02877, 2672.40918], [74.006577, 21471.996094], [74.02066, 4824.587402], [74.024338, 54690.6875], [79.054787, 26176.556641], [81.070473, 153830.859375], [83.086113, 73637.039062], [85.101463, 9337.775391], [88.039627, 8484.605469], [91.054337, 11348.97168], [91.536911, 2555.018799], [92.54863, 5479.494629], [92.554573, 7641.782715], [93.064697, 4582.723145], [93.070297, 60313.660156], [95.08596, 211874.6875], [95.09156, 1910.766113], [97.095718, 2981.423096], [97.101547, 44053.335938], [105.069969, 10043.751953], [107.085838, 79670.546875], [109.101402, 166450.21875], [111.116989, 39501.21875], [117.843857, 2353.916016], [119.085747, 14388.111328], [120.00264, 5472.020508], [120.011467, 160668.03125], [121.101288, 99837.3125], [122.027107, 90066.242188], [123.107719, 2645.134521], [123.116867, 88462.03125], [125.132599, 22174.757812], [126.43232, 2807.5625], [131.394897, 2815.133301], [133.101028, 23393.40625], [135.116745, 145644.546875], [135.12764, 3295.062744], [136.971771, 7314.587891], [137.036896, 2446.368896], [137.132385, 38096.457031], [139.147171, 2555.822998], [147.116623, 27769.720703], [149.132324, 152032.296875], [149.142105, 2452.795654], [149.144669, 5490.59082], [151.148026, 28680.421875], [151.983246, 277926.40625], [151.993332, 4673.888672], [153.998871, 35829.3125], [156.404251, 2641.864746], [161.132339, 24137.875], [163.147903, 97488.578125], [164.037094, 3581.890137], [165.163193, 20182.357422], [175.14827, 18952.783203], [177.163712, 41481.175781], [177.998886, 16139.250977], [179.178879, 17728.722656], [189.163498, 31315.699219], [191.179001, 15307.895508], [193.194885, 17937.302734], [195.025299, 46118.296875], [201.163528, 3461.442627], [203.179382, 46565.636719], [205.194778, 16229.191406], [205.99379, 3269.12207], [207.210312, 15435.299805], [217.195084, 27797.583984], [219.210007, 11780.507812], [221.225433, 4398.133789], [224.00383, 5423.257812], [231.210266, 9083.407227], [233.224243, 5495.896484], [241.030594, 355042.65625], [245.225723, 12850.389648], [247.24205, 9113.771484], [259.242096, 8770.810547], [261.258209, 14066.041016], [273.255951, 3866.807617], [275.272339, 11290.391602], [287.27301, 4720.38916], [289.287811, 6416.902832], [291.826813, 3187.064941], [315.304047, 3799.310303], [369.351196, 10906.761719], [371.366333, 87024.820312], [388.39212, 3047.65332], [444.370697, 6224.927246], [458.396515, 9642.579102], [490.295746, 6028.0], [490.370178, 426675.1875], [524.357605, 12512.720703], [611.389709, 461332.1875]], "ms2_explained_intensity": 0.8411}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.278000", "EXACTMASS": "467.271", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N[C@H]1CCSC1=O", "INCHI": "InChI=1S/C25H41NO5S/c1-23-8-5-15(28)11-14(23)3-4-16-17-6-9-25(31,24(17,2)12-19(29)21(16)23)20(13-27)26-18-7-10-32-22(18)30/h14-21,26-29,31H,3-13H2,1-2H3/t14?,15?,16-,17-,18-,19?,20?,21+,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426811", "EXTRACTSCAN": "1425", "SCANS": "314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "314", "FORMULA": "C25H41NO5S", "INCHIAUX": "HVQLEEKJEUTBHC-GYWUIZRTSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C@H1][C][C][S][C][Ring1][Branch1][=O]", "SPLASH": "splash10-0aor-2940300000-5234718f794afb7466eb"}, "peaks": [[65.095352, 4238.578125], [77.968674, 5022.685547], [81.070251, 11794.787109], [90.037483, 5251.273438], [91.05481, 8046.429688], [92.54895, 21437.052734], [92.555511, 11997.683594], [93.070328, 10099.722656], [95.086014, 8753.521484], [96.151047, 5340.018555], [103.645958, 4680.515625], [105.070221, 16057.350586], [107.085854, 10722.410156], [108.507751, 4870.566406], [109.101608, 9228.325195], [110.451317, 5030.624512], [116.070824, 12419.194336], [118.032433, 22318.445312], [118.085678, 5887.647949], [119.086113, 12429.527344], [120.027313, 5093.762695], [121.101212, 7597.305664], [131.085587, 15957.569336], [133.101089, 11846.211914], [135.116974, 8891.935547], [143.085495, 8498.78125], [145.10141, 28840.353516], [147.116791, 40064.855469], [147.439545, 5437.249023], [157.101242, 16164.931641], [159.116867, 34153.238281], [161.132416, 12539.527344], [169.101349, 16623.855469], [171.116898, 12055.126953], [173.132568, 31387.408203], [177.127289, 6518.154297], [183.117126, 9841.092773], [185.132019, 8260.491211], [197.13324, 8821.725586], [199.148605, 9233.624023], [225.211777, 5764.524902], [253.196457, 7172.422852], [255.210541, 126088.117188], [273.220612, 17240.15625], [279.210999, 23558.210938], [297.220642, 23520.519531], [315.23175, 23568.015625], [350.970947, 5699.211426], [390.297699, 4909.105957], [450.263947, 17825.996094], [450.318146, 24761.453125], [468.267639, 64639.757812], [468.325012, 30261.015625]], "ms2_explained_intensity": 0.7648}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.278000", "EXACTMASS": "467.271", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N[C@H]1CCSC1=O", "INCHI": "InChI=1S/C25H41NO5S/c1-23-8-5-15(28)11-14(23)3-4-16-17-6-9-25(31,24(17,2)12-19(29)21(16)23)20(13-27)26-18-7-10-32-22(18)30/h14-21,26-29,31H,3-13H2,1-2H3/t14?,15?,16-,17-,18-,19?,20?,21+,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426812", "EXTRACTSCAN": "1426", "SCANS": "315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "315", "FORMULA": "C25H41NO5S", "INCHIAUX": "HVQLEEKJEUTBHC-GYWUIZRTSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C@H1][C][C][S][C][Ring1][Branch1][=O]", "SPLASH": "splash10-014i-1950800000-22101063532132b8aafd"}, "peaks": [[70.065643, 28912.775391], [71.069191, 6594.389648], [79.05481, 5379.125], [81.070473, 7952.894531], [87.150093, 5333.650879], [90.037743, 20607.708984], [92.550949, 22055.587891], [93.070221, 15140.267578], [95.086151, 14017.929688], [104.46962, 5878.07959], [105.070137, 20703.613281], [107.0858, 18505.501953], [109.101334, 15050.53125], [116.070801, 90547.796875], [117.073967, 23753.779297], [118.032387, 44850.335938], [118.074951, 14449.75], [119.085579, 10747.740234], [120.065697, 15059.208008], [121.101143, 17530.972656], [131.085815, 16631.904297], [133.100937, 26315.193359], [135.116699, 15158.670898], [143.085312, 15847.558594], [145.101089, 56996.792969], [146.103683, 12165.386719], [147.11676, 72563.828125], [148.120056, 17927.775391], [149.132858, 13312.225586], [152.580048, 5708.90332], [155.084961, 7524.040039], [157.101089, 25469.921875], [158.090897, 5500.366211], [158.104248, 7861.500488], [159.116867, 62627.976562], [160.119995, 10639.799805], [161.095764, 6433.643555], [161.132446, 9240.258789], [165.127838, 5690.717285], [169.10112, 20372.275391], [171.117096, 17154.314453], [173.132431, 41476.671875], [174.135239, 16396.46875], [176.706558, 5380.866211], [183.116714, 8600.918945], [185.132019, 12834.56543], [187.111526, 7405.893066], [187.148071, 10331.827148], [193.775955, 5611.343262], [197.13269, 12442.459961], [199.147858, 14129.271484], [209.048416, 5399.049805], [211.147476, 6413.481934], [211.602997, 5305.327148], [213.163925, 10149.887695], [218.677597, 5954.27832], [223.1483, 9088.378906], [227.178406, 7642.54834], [229.195282, 6596.845703], [237.162781, 11564.696289], [239.179367, 14600.251953], [253.194519, 21048.650391], [254.200134, 6854.456543], [255.210251, 206557.796875], [256.213989, 29698.109375], [257.216766, 28670.044922], [267.209625, 9276.014648], [273.220734, 29970.992188], [279.209686, 28419.662109], [285.219513, 9398.283203], [297.220917, 43665.324219], [315.231964, 36917.089844], [317.23465, 6421.287109], [333.242004, 10937.510742], [440.281677, 12039.206055], [450.308075, 10861.598633], [464.099945, 6858.036133], [468.326904, 805656.9375]], "ms2_explained_intensity": 0.5699}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.279000", "EXACTMASS": "467.271", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N[C@H]1CCSC1=O", "INCHI": "InChI=1S/C25H41NO5S/c1-23-8-5-15(28)11-14(23)3-4-16-17-6-9-25(31,24(17,2)12-19(29)21(16)23)20(13-27)26-18-7-10-32-22(18)30/h14-21,26-29,31H,3-13H2,1-2H3/t14?,15?,16-,17-,18-,19?,20?,21+,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426813", "EXTRACTSCAN": "1427", "SCANS": "316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "316", "FORMULA": "C25H41NO5S", "INCHIAUX": "HVQLEEKJEUTBHC-GYWUIZRTSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C@H1][C][C][S][C][Ring1][Branch1][=O]", "SPLASH": "splash10-066r-1950600000-d1a9a80910b5f5142ded"}, "peaks": [[67.05481, 34716.378906], [68.267609, 9865.678711], [70.833298, 9402.079102], [72.081497, 222800.484375], [77.301361, 8996.625977], [79.054443, 36492.097656], [81.070541, 87803.710938], [83.085747, 49624.132812], [86.331833, 9991.524414], [90.037781, 248924.203125], [91.054573, 73124.492188], [92.548973, 31623.939453], [92.555229, 34380.480469], [93.070343, 138404.15625], [95.049553, 17987.232422], [95.086014, 143724.28125], [97.101562, 10361.645508], [101.05925, 11714.041016], [101.642632, 10187.855469], [105.070084, 161872.90625], [107.079323, 16832.515625], [107.085808, 179641.84375], [109.101357, 89591.632812], [111.60424, 10061.543945], [116.070152, 11278.912109], [117.069687, 51560.066406], [118.032318, 393249.75], [118.07769, 14365.773438], [118.086411, 597081.625], [118.093719, 8713.62793], [118.095093, 12738.166992], [119.077988, 13224.53125], [119.085648, 138054.46875], [121.093582, 12860.55957], [121.101349, 167759.765625], [123.080391, 28441.439453], [123.116737, 18970.498047], [128.062103, 14450.542969], [129.069519, 77962.929688], [129.945358, 11778.273438], [131.08551, 179791.734375], [133.101059, 214682.59375], [135.079758, 13737.898438], [135.116867, 166922.375], [137.09584, 23116.736328], [137.132187, 12006.335938], [141.069626, 23413.623047], [142.077972, 19010.291016], [143.08548, 113747.875], [145.089523, 22947.263672], [145.101059, 522749.5625], [147.080368, 19076.871094], [147.116684, 849332.625], [147.126038, 13162.338867], [147.128738, 24624.861328], [149.095734, 26352.359375], [149.123093, 12573.057617], [149.132538, 131090.25], [151.111542, 17053.626953], [155.085434, 63117.09375], [157.088226, 15593.371094], [157.101013, 214620.8125], [159.116684, 625711.3125], [161.095688, 33590.273438], [161.132217, 221781.609375], [163.111938, 27343.380859], [163.147903, 24549.390625], [169.101059, 177642.34375], [171.116699, 200747.96875], [172.124115, 13718.859375], [173.132355, 546146.6875], [173.147461, 23466.90625], [175.111526, 36235.722656], [175.148132, 38437.15625], [177.127457, 67550.789062], [179.10643, 25982.333984], [181.100739, 28463.59375], [183.117126, 76060.21875], [183.170502, 10772.055664], [185.132217, 182937.921875], [186.140213, 15069.082031], [187.111816, 79246.765625], [187.148163, 145679.734375], [189.127319, 51557.515625], [189.16272, 26525.310547], [191.143295, 14900.172852], [195.116547, 35489.128906], [197.132385, 115298.75], [199.147934, 182212.515625], [201.127197, 14161.299805], [201.163651, 42513.585938], [203.142685, 17680.136719], [209.131989, 58278.015625], [211.14827, 92312.171875], [213.163101, 129987.375], [215.143784, 62988.652344], [215.179138, 22665.724609], [217.157761, 11601.766602], [221.15152, 13804.844727], [223.147812, 67006.421875], [225.164017, 54802.421875], [227.178604, 50040.105469], [229.159195, 20117.449219], [229.194275, 49820.722656], [231.677734, 10765.094727], [233.153519, 13135.696289], [237.163849, 80390.359375], [239.178848, 128852.820312], [241.158188, 24215.429688], [241.194519, 13340.52832], [251.180038, 29455.363281], [253.194824, 143997.46875], [254.202789, 39812.199219], [255.210297, 2046309.75], [256.212952, 27320.419922], [266.202911, 20278.611328], [267.21048, 134970.09375], [269.227173, 50025.898438], [271.204773, 25911.765625], [273.220825, 279772.5], [279.210175, 307875.8125], [285.220337, 72702.945312], [297.220886, 416206.28125], [315.231628, 313123.8125], [333.242126, 45314.589844], [372.287445, 12802.59082], [384.288666, 81474.453125], [388.085541, 11386.570312], [388.28479, 15308.301758], [390.300354, 157399.375], [402.299286, 69617.6875], [404.316986, 72026.78125], [414.299469, 62496.863281], [432.311249, 82369.859375], [440.282959, 29056.056641], [450.320557, 1702494.0], [468.276001, 1612217.5], [468.332428, 1640903.625], [469.27948, 19404.974609], [902.592834, 14354.347656], [947.673462, 16173.824219]], "ms2_explained_intensity": 0.7076}, {"metadata": {"COMPOUND_NAME": "glycylvaline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.353000", "EXACTMASS": "524.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C28H48N2O7/c1-15(2)24(25(35)36)30-22(34)13-29-21(14-31)28(37)10-8-19-18-6-5-16-11-17(32)7-9-26(16,3)23(18)20(33)12-27(19,28)4/h15-21,23-24,29,31-33,37H,5-14H2,1-4H3,(H,30,34)(H,35,36)/t16?,17?,18-,19-,20?,21?,23+,24-,26-,27-,28-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426814", "EXTRACTSCAN": "1428", "SCANS": "317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "317", "FORMULA": "C28H48N2O7", "INCHIAUX": "BPQFELGBNSTLEH-GDBCABJDSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-2910030000-0e4872a917a25f1e4c9e"}, "peaks": [[58.372181, 10851.035156], [59.929661, 4206.650879], [60.37426, 5342.510254], [61.239151, 4607.858887], [67.719383, 5224.25], [68.993408, 4850.003418], [72.081497, 33332.082031], [79.05452, 5695.447266], [81.070259, 7850.10498], [83.871437, 4720.085449], [84.891693, 5362.527832], [86.822884, 6851.687012], [92.551582, 35385.488281], [93.070084, 8359.623047], [95.085518, 7443.572754], [95.442284, 4938.243652], [103.316483, 5403.67627], [105.070213, 6862.307129], [107.08564, 6547.620117], [109.101532, 6676.240234], [117.070007, 8441.530273], [118.086327, 64613.367188], [119.085457, 15197.963867], [121.101196, 11788.986328], [129.102264, 120111.695312], [131.08548, 12537.923828], [133.101288, 14369.967773], [143.085449, 6216.970703], [145.101013, 33887.363281], [147.117096, 41100.71875], [149.132797, 7150.717285], [157.098892, 20775.701172], [159.116776, 34472.742188], [161.132156, 10486.540039], [169.101837, 10974.517578], [171.11705, 7689.557129], [173.132645, 18323.595703], [175.107437, 161539.515625], [185.132065, 6248.060059], [188.064636, 5166.666992], [199.147552, 9392.688477], [211.14888, 8852.748047], [224.465103, 6220.963379], [255.210526, 59721.75], [273.223022, 7924.691895], [279.208679, 9095.248047], [297.221069, 12664.791992], [315.231689, 10206.243164], [323.378693, 5469.879395], [380.277191, 15123.112305], [507.343079, 40382.664062], [525.352783, 222738.921875], [526.361694, 6712.135742]], "ms2_explained_intensity": 0.6699}, {"metadata": {"COMPOUND_NAME": "glycylvaline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.353000", "EXACTMASS": "524.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C28H48N2O7/c1-15(2)24(25(35)36)30-22(34)13-29-21(14-31)28(37)10-8-19-18-6-5-16-11-17(32)7-9-26(16,3)23(18)20(33)12-27(19,28)4/h15-21,23-24,29,31-33,37H,5-14H2,1-4H3,(H,30,34)(H,35,36)/t16?,17?,18-,19-,20?,21?,23+,24-,26-,27-,28-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426815", "EXTRACTSCAN": "1429", "SCANS": "318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "318", "FORMULA": "C28H48N2O7", "INCHIAUX": "BPQFELGBNSTLEH-GDBCABJDSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-056r-1900040000-6956b714e72253f0e5d2"}, "peaks": [[51.92733, 4107.64209], [56.371052, 10390.807617], [58.372372, 6621.173828], [59.367729, 4436.54834], [62.349369, 4588.737305], [66.032883, 4487.780273], [68.169273, 4611.64502], [72.081398, 44692.921875], [88.665573, 4705.596191], [90.131783, 4415.567871], [92.552979, 25360.912109], [93.070236, 6940.978027], [95.085876, 6641.758789], [105.070091, 6337.595215], [107.085907, 8609.101562], [118.086357, 86880.445312], [119.085487, 7784.915039], [121.101433, 7325.274414], [129.102234, 139770.109375], [131.085281, 10570.508789], [133.101105, 9717.095703], [145.100845, 19576.255859], [147.116608, 30931.800781], [157.098495, 19180.720703], [158.571136, 5969.660156], [159.116211, 29461.869141], [161.133026, 7546.586426], [171.117111, 7900.712402], [173.132355, 25882.439453], [175.107361, 177096.109375], [187.147705, 8575.753906], [193.270142, 5840.23584], [197.132248, 11451.667969], [199.148178, 8292.039062], [211.147964, 6107.475098], [213.163589, 10654.249023], [255.210526, 46993.421875], [297.223114, 6505.737305], [380.278656, 9019.1875], [447.319672, 20591.175781], [507.342194, 185822.828125], [508.344238, 8585.808594], [525.352112, 98037.445312]], "ms2_explained_intensity": 0.8342}, {"metadata": {"COMPOUND_NAME": "Valine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.331000", "EXACTMASS": "467.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C26H45NO6/c1-14(2)22(23(31)32)27-20(13-28)26(33)10-8-18-17-6-5-15-11-16(29)7-9-24(15,3)21(17)19(30)12-25(18,26)4/h14-22,27-30,33H,5-13H2,1-4H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21+,22?,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426816", "EXTRACTSCAN": "1430", "SCANS": "319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "319", "FORMULA": "C26H45NO6", "INCHIAUX": "CIQGLPQDCVACCK-UJZSTSEXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ldi-1930400000-e19b6604be0015e8da91"}, "peaks": [[50.03548, 26433.035156], [52.036732, 31251.933594], [53.517689, 5213.818848], [55.05508, 12420.654297], [57.228378, 4718.07373], [59.9384, 4692.416016], [66.307953, 4851.003906], [67.054947, 14983.736328], [67.270828, 4893.958008], [70.065804, 9634.606445], [72.081528, 157278.71875], [79.054672, 19254.472656], [81.070488, 47423.726562], [83.085968, 10080.039062], [85.282112, 5961.846191], [90.037773, 12072.474609], [91.054703, 26833.357422], [92.551521, 34524.019531], [93.070236, 44250.152344], [95.086143, 49133.230469], [96.420326, 5917.943848], [105.070183, 76463.070312], [107.085838, 61927.90625], [109.101311, 39132.835938], [116.071053, 14863.845703], [117.069962, 18277.898438], [118.032173, 18246.279297], [118.077766, 11769.358398], [118.086449, 329761.4375], [118.095161, 7964.800293], [119.085449, 66187.3125], [121.101379, 51713.511719], [123.080482, 12672.255859], [123.116669, 9154.521484], [128.062317, 6462.62207], [129.069992, 31104.34375], [131.085556, 69532.796875], [133.101181, 60869.554688], [135.080215, 7477.911133], [135.11676, 52792.277344], [135.193909, 5136.422852], [137.096207, 9315.766602], [141.069672, 6580.177734], [142.077789, 7561.794922], [143.085373, 41385.386719], [145.101044, 186133.3125], [147.080078, 7284.792969], [147.116669, 269574.90625], [147.128677, 8647.321289], [148.120285, 7384.046875], [149.096497, 7502.986816], [149.132401, 42165.398438], [152.191833, 5506.515137], [155.085602, 17238.75], [156.091995, 8435.878906], [157.101318, 84858.265625], [159.116714, 187307.265625], [160.120422, 7313.790039], [161.096512, 13504.453125], [161.132401, 68303.992188], [163.111588, 13224.373047], [163.148911, 6056.194336], [167.085831, 7822.854492], [169.100784, 53817.453125], [171.116806, 61838.160156], [173.096115, 5794.672363], [173.132324, 176507.984375], [175.148148, 11723.895508], [177.127289, 15367.34375], [181.101547, 10684.246094], [183.116776, 21445.638672], [185.132431, 53915.890625], [186.139816, 14354.145508], [187.11142, 19328.984375], [187.147949, 41314.921875], [189.127167, 16911.210938], [195.117218, 7758.522949], [197.132751, 38674.890625], [199.147659, 48533.871094], [201.163773, 11206.466797], [203.142746, 6628.123535], [209.130432, 10689.801758], [211.148026, 22932.087891], [213.16362, 35583.152344], [215.143158, 13694.94043], [215.179581, 9555.602539], [223.147964, 20512.066406], [225.163727, 13015.232422], [227.179352, 23145.847656], [229.158752, 7616.049316], [229.195724, 11358.798828], [237.163925, 16702.210938], [239.178741, 35257.082031], [241.160202, 7223.640137], [251.179428, 12177.69043], [253.19516, 34691.75], [254.202469, 6735.634766], [255.171494, 10307.483398], [255.210297, 493910.65625], [256.213806, 16060.463867], [267.210449, 38884.003906], [269.226929, 10305.695312], [270.76059, 6290.334961], [273.220337, 48577.449219], [279.210052, 47742.722656], [285.220856, 16043.264648], [297.220825, 82288.75], [315.23053, 53078.789062], [333.242737, 11441.933594], [384.288269, 41982.660156], [390.297882, 58480.316406], [402.299957, 14088.588867], [404.313141, 27518.947266], [414.297943, 16148.928711], [432.307373, 28423.458984], [450.320038, 588699.875], [451.325439, 8556.263672], [468.281708, 29698.787109], [468.330963, 691138.625], [469.335602, 11993.033203]], "ms2_explained_intensity": 0.7997}, {"metadata": {"COMPOUND_NAME": "Lysine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "497.358000", "EXACTMASS": "496.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCCN)C(=O)O", "INCHI": "InChI=1S/C27H48N2O6/c1-25-10-8-17(31)13-16(25)6-7-18-19-9-11-27(35,26(19,2)14-21(32)23(18)25)22(15-30)29-20(24(33)34)5-3-4-12-28/h16-23,29-32,35H,3-15,28H2,1-2H3,(H,33,34)/t16?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426817", "EXTRACTSCAN": "1431", "SCANS": "320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "320", "INCHIAUX": "POXBMAAHRSSGHV-JMPKFGCPSA-N", "FORMULA": "C27H48N2O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-3710900000-893e0bee2617fcb56b49"}, "peaks": [[53.260651, 10578.645508], [54.314041, 5426.058594], [55.261841, 17375.199219], [76.102966, 4637.345703], [84.081398, 95884.875], [91.054527, 6045.887695], [92.432571, 4961.862793], [92.551132, 26152.923828], [93.070267, 9464.242188], [95.085968, 10710.042969], [98.742851, 5997.129395], [105.070557, 7427.898926], [107.085869, 7652.726562], [107.830727, 5026.257324], [119.085892, 10217.071289], [121.101372, 7061.882324], [129.069839, 9048.926758], [130.086304, 113187.148438], [131.085587, 11459.28125], [133.101868, 7622.947754], [135.116501, 7069.158203], [143.086014, 9612.541992], [145.101303, 35835.320312], [147.113281, 83205.742188], [157.101471, 15126.310547], [159.117004, 35756.742188], [161.132248, 11032.072266], [169.101181, 7405.785156], [171.118103, 8734.560547], [173.13237, 30962.589844], [185.132645, 15160.029297], [187.111786, 7430.860352], [187.147385, 6985.374512], [213.163788, 9474.566406], [255.210373, 63921.558594], [279.210571, 6821.787598], [297.222412, 8145.096191], [302.469391, 6393.330566], [394.798737, 4875.166504], [419.326416, 13563.544922], [456.509186, 5524.284668], [479.347687, 193150.015625], [497.358185, 339458.28125]], "ms2_explained_intensity": 0.6647}, {"metadata": {"COMPOUND_NAME": "Lysine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "497.358000", "EXACTMASS": "496.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCCN)C(=O)O", "INCHI": "InChI=1S/C27H48N2O6/c1-25-10-8-17(31)13-16(25)6-7-18-19-9-11-27(35,26(19,2)14-21(32)23(18)25)22(15-30)29-20(24(33)34)5-3-4-12-28/h16-23,29-32,35H,3-15,28H2,1-2H3,(H,33,34)/t16?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426818", "EXTRACTSCAN": "1432", "SCANS": "321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "321", "INCHIAUX": "POXBMAAHRSSGHV-JMPKFGCPSA-N", "FORMULA": "C27H48N2O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-2920800000-55eed904c2541b7ddc1e"}, "peaks": [[55.258968, 10302.478516], [55.261909, 90083.953125], [56.050461, 5423.143555], [67.054993, 15075.963867], [69.070717, 7359.879883], [79.054832, 16699.722656], [81.070442, 24068.501953], [83.086067, 14817.918945], [84.081398, 315492.65625], [91.054787, 24380.533203], [92.55426, 20896.775391], [93.070343, 34775.265625], [95.085762, 43179.070312], [104.300484, 6901.864746], [104.373062, 6589.060547], [105.070267, 59767.484375], [107.085831, 40261.441406], [109.065193, 7477.751465], [109.101044, 35065.003906], [117.069977, 19862.724609], [119.085701, 50350.546875], [121.101357, 43732.714844], [129.069946, 18428.820312], [129.102341, 46315.164062], [130.078857, 8397.001953], [130.086304, 401517.28125], [130.096237, 16362.469727], [131.085373, 63199.707031], [133.100937, 51934.949219], [134.650085, 6943.080078], [135.11676, 32551.806641], [143.085419, 37118.972656], [145.101105, 137574.71875], [147.113556, 333378.625], [149.132568, 27105.021484], [155.085327, 18581.548828], [157.101288, 49008.074219], [159.116669, 141119.8125], [161.132416, 47730.199219], [169.100845, 40727.328125], [171.116684, 58336.570312], [173.132492, 149052.46875], [175.147934, 17005.933594], [177.127151, 13526.426758], [181.101349, 8686.041016], [183.116959, 17719.599609], [185.13237, 47082.195312], [187.11174, 20807.683594], [187.147781, 33903.863281], [189.126602, 13109.97168], [189.16394, 9662.053711], [194.109406, 9646.205078], [197.132736, 30254.779297], [199.148346, 41185.410156], [201.128479, 7881.850586], [201.163773, 10125.847656], [211.147232, 19303.396484], [213.163925, 27879.728516], [215.145721, 8003.349121], [223.147491, 16421.650391], [225.16362, 13244.634766], [227.179825, 16223.439453], [229.194595, 12997.771484], [237.163422, 8328.551758], [239.179718, 21906.509766], [253.194519, 19967.445312], [255.210236, 300843.6875], [267.210693, 12458.083984], [273.220154, 24524.306641], [275.885803, 7359.788086], [279.210754, 30868.291016], [297.221191, 33981.609375], [315.232452, 29059.597656], [419.321564, 10022.670898], [452.335907, 12372.68457], [461.336365, 12576.3125], [471.171875, 7771.580566], [479.346588, 140576.5625], [480.331543, 13017.508789], [497.357849, 1782580.0], [498.3591, 15543.253906]], "ms2_explained_intensity": 0.6321}, {"metadata": {"COMPOUND_NAME": "Glycine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "426.284000", "EXACTMASS": "425.278", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCC(=O)O", "INCHI": "InChI=1S/C23H39NO6/c1-21-7-5-14(26)9-13(21)3-4-15-16-6-8-23(30,18(12-25)24-11-19(28)29)22(16,2)10-17(27)20(15)21/h13-18,20,24-27,30H,3-12H2,1-2H3,(H,28,29)/t13?,14?,15-,16-,17?,18?,20+,21-,22-,23-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426819", "EXTRACTSCAN": "1433", "SCANS": "322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "322", "FORMULA": "C23H39NO6", "INCHIAUX": "CMWSCUMXEFYVKT-PMDMYEQSSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a6s-1950300000-2109e37fca184d9243b6"}, "peaks": [[53.43251, 3882.020752], [57.46595, 3884.637695], [60.857792, 4554.474609], [61.02948, 4751.604004], [63.948681, 4336.991699], [74.158348, 4281.052246], [76.039864, 22880.806641], [76.166191, 4828.439941], [79.054947, 5041.15625], [81.070549, 13778.606445], [87.106972, 4953.034668], [91.05481, 7543.365723], [92.548576, 7219.285645], [92.554619, 11509.542969], [93.070374, 15446.850586], [95.086014, 7204.666992], [96.397041, 5119.114746], [96.777832, 5300.613281], [101.203217, 4863.267578], [104.376801, 5091.081543], [105.070221, 20725.75], [107.085716, 21129.613281], [109.101311, 11300.286133], [117.070267, 8609.481445], [119.085701, 21094.470703], [121.101212, 14030.739258], [129.069565, 12320.433594], [131.08577, 24249.210938], [133.101257, 24061.435547], [135.116913, 21990.564453], [143.085541, 19785.808594], [145.100952, 66853.078125], [147.116776, 101700.695312], [149.132523, 12773.126953], [154.296265, 5139.86377], [155.085419, 8713.640625], [157.101181, 22992.197266], [159.116684, 66191.757812], [161.132538, 27121.535156], [167.084503, 6084.074219], [169.100937, 19680.048828], [171.117203, 25257.775391], [173.132462, 58738.425781], [175.147675, 6778.646484], [183.116516, 10616.53418], [185.132492, 19465.986328], [187.147919, 11849.318359], [197.132492, 11406.69043], [199.148605, 20790.882812], [211.148849, 6553.385742], [213.164078, 12517.790039], [215.142807, 11466.81543], [223.148178, 11444.569336], [229.194016, 6648.984375], [239.17865, 8957.150391], [239.519669, 5691.960938], [251.179443, 6968.797852], [253.195618, 14400.68457], [253.405655, 5975.080566], [255.210403, 236666.21875], [267.209473, 8700.9375], [273.221619, 34275.941406], [279.210449, 33586.460938], [285.221313, 5808.62207], [297.221039, 52137.878906], [315.231201, 47272.203125], [333.241882, 7849.764648], [407.576599, 5737.195801], [408.274841, 19265.640625], [426.284271, 243402.78125], [426.342072, 10161.955078], [432.384674, 5775.072266], [441.787354, 5463.974121]], "ms2_explained_intensity": 0.7813}, {"metadata": {"COMPOUND_NAME": "Glycine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "426.286000", "EXACTMASS": "425.278", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCC(=O)O", "INCHI": "InChI=1S/C23H39NO6/c1-21-7-5-14(26)9-13(21)3-4-15-16-6-8-23(30,18(12-25)24-11-19(28)29)22(16,2)10-17(27)20(15)21/h13-18,20,24-27,30H,3-12H2,1-2H3,(H,28,29)/t13?,14?,15-,16-,17?,18?,20+,21-,22-,23-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426820", "EXTRACTSCAN": "1434", "SCANS": "323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "323", "FORMULA": "C23H39NO6", "INCHIAUX": "CMWSCUMXEFYVKT-PMDMYEQSSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a6s-2950200000-4f4a439b438e491db3f8"}, "peaks": [[61.029171, 5295.188965], [67.054657, 6376.456543], [73.060028, 4532.103516], [76.040009, 38784.691406], [76.051239, 83078.648438], [76.229042, 4832.583984], [79.026253, 5657.772949], [79.054832, 12066.164062], [81.070534, 27363.439453], [83.085899, 9614.459961], [91.054672, 16766.058594], [92.553909, 22630.601562], [93.070129, 21062.003906], [95.085953, 33055.894531], [105.070091, 42853.082031], [106.013947, 5682.811523], [107.085861, 30840.058594], [109.101433, 20610.910156], [110.368591, 4720.234375], [115.441727, 4774.108398], [117.070038, 17444.371094], [119.085823, 37770.996094], [121.101379, 38746.546875], [129.070038, 16105.688477], [131.085342, 59760.40625], [133.101181, 50266.515625], [135.116837, 33113.410156], [141.069855, 9914.9375], [143.085007, 34566.804688], [145.101166, 116437.414062], [147.116776, 154700.828125], [149.132339, 24366.244141], [155.08548, 19756.927734], [157.100693, 39419.496094], [159.116898, 114841.039062], [161.132278, 36360.511719], [169.101059, 35315.878906], [171.116547, 39431.628906], [172.124146, 6252.638184], [173.132294, 94982.476562], [175.147919, 18599.048828], [177.127151, 7128.395996], [181.100098, 6995.669434], [183.11702, 14341.210938], [185.13208, 37670.277344], [187.11145, 12880.145508], [187.14801, 20881.224609], [189.127045, 12803.211914], [195.116318, 8360.231445], [197.131989, 26114.425781], [199.14827, 40299.492188], [201.163361, 6446.193359], [211.147797, 11788.34375], [213.163193, 16484.669922], [215.142929, 11129.297852], [217.403275, 5043.61084], [223.147797, 12764.37207], [225.16391, 10008.277344], [227.179977, 13597.868164], [229.19574, 12758.22168], [230.085999, 5583.18457], [237.164871, 9366.15625], [239.178925, 22270.650391], [251.177246, 8422.723633], [253.194946, 14905.916016], [255.210312, 367893.03125], [267.209808, 23499.71875], [273.104126, 5427.62207], [273.220642, 43187.070312], [279.209564, 46643.027344], [285.221161, 9845.540039], [297.220917, 106660.460938], [315.231537, 64869.777344], [333.24173, 9532.056641], [349.547241, 5432.943848], [380.830261, 5342.668945], [397.076233, 5457.280273], [408.276001, 13561.842773], [426.286224, 357616.96875]], "ms2_explained_intensity": 0.8447}, {"metadata": {"COMPOUND_NAME": "Ornithine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "483.343000", "EXACTMASS": "482.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCN)C(=O)O", "INCHI": "InChI=1S/C26H46N2O6/c1-24-9-7-16(30)12-15(24)5-6-17-18-8-10-26(34,25(18,2)13-20(31)22(17)24)21(14-29)28-19(23(32)33)4-3-11-27/h15-22,28-31,34H,3-14,27H2,1-2H3,(H,32,33)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426821", "EXTRACTSCAN": "1435", "SCANS": "324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "324", "INCHIAUX": "KQHSTJATVAAJKG-PQYHDPSMSA-N", "FORMULA": "C26H46N2O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2920400000-bf1a972bc2e717cff596"}, "peaks": [[61.58918, 4635.87793], [70.065826, 24473.294922], [87.055717, 11123.8125], [90.839417, 5143.829102], [92.547989, 10918.768555], [92.554329, 15768.990234], [95.08606, 7023.180176], [105.070198, 8859.260742], [105.450562, 6405.38623], [107.085991, 10635.266602], [116.033783, 6371.958496], [116.070747, 33426.761719], [119.085747, 8985.896484], [121.101219, 8155.981934], [131.085693, 7609.54834], [133.060593, 70742.21875], [133.100189, 8013.11084], [145.100922, 14282.570312], [147.116699, 27610.126953], [149.132355, 6612.655273], [149.353195, 5587.095215], [157.101074, 9533.995117], [159.11676, 23176.634766], [161.131973, 6139.025391], [171.115936, 8562.21875], [173.132568, 23408.859375], [176.057861, 5062.884277], [180.410934, 5244.627441], [187.148056, 7622.142578], [213.487915, 6134.229492], [213.901016, 5065.76123], [217.385696, 5379.629883], [234.911804, 5513.351074], [255.210632, 48282.277344], [399.436584, 5230.758789], [465.329407, 28486.060547], [483.294617, 34833.328125], [483.342743, 77065.375]], "ms2_explained_intensity": 0.6419}, {"metadata": {"COMPOUND_NAME": "Lysine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "497.358000", "EXACTMASS": "496.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCCCCC(N)C(=O)O", "INCHI": "InChI=1S/C27H48N2O6/c1-25-10-8-17(31)13-16(25)6-7-18-19-9-11-27(35,26(19,2)14-21(32)23(18)25)22(15-30)29-12-4-3-5-20(28)24(33)34/h16-23,29-32,35H,3-15,28H2,1-2H3,(H,33,34)/t16?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426822", "EXTRACTSCAN": "1436", "SCANS": "325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "325", "INCHIAUX": "VFDOXRVJIXBSKW-JMPKFGCPSA-N", "FORMULA": "C27H48N2O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-3710900000-893e0bee2617fcb56b49"}, "peaks": [[53.260651, 10578.645508], [54.314041, 5426.058594], [55.261841, 17375.199219], [76.102966, 4637.345703], [84.081398, 95884.875], [91.054527, 6045.887695], [92.432571, 4961.862793], [92.551132, 26152.923828], [93.070267, 9464.242188], [95.085968, 10710.042969], [98.742851, 5997.129395], [105.070557, 7427.898926], [107.085869, 7652.726562], [107.830727, 5026.257324], [119.085892, 10217.071289], [121.101372, 7061.882324], [129.069839, 9048.926758], [130.086304, 113187.148438], [131.085587, 11459.28125], [133.101868, 7622.947754], [135.116501, 7069.158203], [143.086014, 9612.541992], [145.101303, 35835.320312], [147.113281, 83205.742188], [157.101471, 15126.310547], [159.117004, 35756.742188], [161.132248, 11032.072266], [169.101181, 7405.785156], [171.118103, 8734.560547], [173.13237, 30962.589844], [185.132645, 15160.029297], [187.111786, 7430.860352], [187.147385, 6985.374512], [213.163788, 9474.566406], [255.210373, 63921.558594], [279.210571, 6821.787598], [297.222412, 8145.096191], [302.469391, 6393.330566], [394.798737, 4875.166504], [419.326416, 13563.544922], [456.509186, 5524.284668], [479.347687, 193150.015625], [497.358185, 339458.28125]], "ms2_explained_intensity": 0.6647}, {"metadata": {"COMPOUND_NAME": "Lysine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "497.358000", "EXACTMASS": "496.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCCCCC(N)C(=O)O", "INCHI": "InChI=1S/C27H48N2O6/c1-25-10-8-17(31)13-16(25)6-7-18-19-9-11-27(35,26(19,2)14-21(32)23(18)25)22(15-30)29-12-4-3-5-20(28)24(33)34/h16-23,29-32,35H,3-15,28H2,1-2H3,(H,33,34)/t16?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426823", "EXTRACTSCAN": "1437", "SCANS": "326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "326", "INCHIAUX": "VFDOXRVJIXBSKW-JMPKFGCPSA-N", "FORMULA": "C27H48N2O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-2920800000-55eed904c2541b7ddc1e"}, "peaks": [[55.258968, 10302.478516], [55.261909, 90083.953125], [56.050461, 5423.143555], [67.054993, 15075.963867], [69.070717, 7359.879883], [79.054832, 16699.722656], [81.070442, 24068.501953], [83.086067, 14817.918945], [84.081398, 315492.65625], [91.054787, 24380.533203], [92.55426, 20896.775391], [93.070343, 34775.265625], [95.085762, 43179.070312], [104.300484, 6901.864746], [104.373062, 6589.060547], [105.070267, 59767.484375], [107.085831, 40261.441406], [109.065193, 7477.751465], [109.101044, 35065.003906], [117.069977, 19862.724609], [119.085701, 50350.546875], [121.101357, 43732.714844], [129.069946, 18428.820312], [129.102341, 46315.164062], [130.078857, 8397.001953], [130.086304, 401517.28125], [130.096237, 16362.469727], [131.085373, 63199.707031], [133.100937, 51934.949219], [134.650085, 6943.080078], [135.11676, 32551.806641], [143.085419, 37118.972656], [145.101105, 137574.71875], [147.113556, 333378.625], [149.132568, 27105.021484], [155.085327, 18581.548828], [157.101288, 49008.074219], [159.116669, 141119.8125], [161.132416, 47730.199219], [169.100845, 40727.328125], [171.116684, 58336.570312], [173.132492, 149052.46875], [175.147934, 17005.933594], [177.127151, 13526.426758], [181.101349, 8686.041016], [183.116959, 17719.599609], [185.13237, 47082.195312], [187.11174, 20807.683594], [187.147781, 33903.863281], [189.126602, 13109.97168], [189.16394, 9662.053711], [194.109406, 9646.205078], [197.132736, 30254.779297], [199.148346, 41185.410156], [201.128479, 7881.850586], [201.163773, 10125.847656], [211.147232, 19303.396484], [213.163925, 27879.728516], [215.145721, 8003.349121], [223.147491, 16421.650391], [225.16362, 13244.634766], [227.179825, 16223.439453], [229.194595, 12997.771484], [237.163422, 8328.551758], [239.179718, 21906.509766], [253.194519, 19967.445312], [255.210236, 300843.6875], [267.210693, 12458.083984], [273.220154, 24524.306641], [275.885803, 7359.788086], [279.210754, 30868.291016], [297.221191, 33981.609375], [315.232452, 29059.597656], [419.321564, 10022.670898], [452.335907, 12372.68457], [461.336365, 12576.3125], [471.171875, 7771.580566], [479.346588, 140576.5625], [480.331543, 13017.508789], [497.357849, 1782580.0], [498.3591, 15543.253906]], "ms2_explained_intensity": 0.6321}, {"metadata": {"COMPOUND_NAME": "Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.364000", "EXACTMASS": "524.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(=N)NCCCC(N)C(=O)O", "INCHI": "InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31-24(29)30-11-3-4-19(28)23(35)36/h15-22,32-34,37H,3-14,28H2,1-2H3,(H,35,36)(H3,29,30,31)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426824", "EXTRACTSCAN": "1438", "SCANS": "327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "327", "INCHIAUX": "FSXOYRQSQALPJY-YUJNEIPJSA-N", "FORMULA": "C27H48N4O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-3800290000-6366a1fb39fc91939cbd"}, "peaks": [[58.373699, 47470.617188], [59.38224, 5084.928223], [60.056339, 20913.6875], [65.675499, 5335.781738], [70.062248, 10081.623047], [70.065887, 147525.0], [72.081512, 51931.273438], [75.986649, 5250.853027], [80.248718, 4897.821289], [81.070633, 6963.023438], [92.548286, 13567.461914], [92.554413, 22636.376953], [95.085663, 7298.90332], [97.076439, 25651.53125], [105.070038, 12734.962891], [107.08577, 7834.387695], [109.101257, 7346.806641], [112.087288, 71379.484375], [114.102829, 154995.234375], [115.01825, 5622.612793], [116.070847, 136486.78125], [119.085289, 13908.884766], [121.100899, 6455.898438], [129.069351, 7063.085449], [130.097443, 79358.226562], [131.085556, 17292.183594], [131.377106, 5922.539062], [133.101028, 7583.336914], [145.101074, 25544.3125], [147.11644, 43745.742188], [157.100601, 13991.382812], [158.092361, 172642.40625], [159.116547, 36274.515625], [161.13269, 8375.143555], [173.132294, 31297.324219], [175.119171, 38082.015625], [187.148224, 7267.671387], [201.697632, 8903.212891], [255.210693, 54306.039062], [273.220551, 8055.981445], [297.223236, 7992.604004], [336.979706, 6257.580078], [404.315582, 7434.513672], [422.32666, 45531.5], [448.304779, 22870.390625], [463.363922, 9532.907227], [466.316162, 101556.03125], [479.362549, 8774.611328], [481.373627, 21998.359375], [507.350861, 56020.417969], [525.363953, 890062.6875], [526.367249, 19358.783203]], "ms2_explained_intensity": 0.5072}, {"metadata": {"COMPOUND_NAME": "Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.364000", "EXACTMASS": "524.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(=N)NCCCC(N)C(=O)O", "INCHI": "InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31-24(29)30-11-3-4-19(28)23(35)36/h15-22,32-34,37H,3-14,28H2,1-2H3,(H,35,36)(H3,29,30,31)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426825", "EXTRACTSCAN": "1439", "SCANS": "328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "328", "INCHIAUX": "FSXOYRQSQALPJY-YUJNEIPJSA-N", "FORMULA": "C27H48N4O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-3910270000-9175de0bb1923a385aba"}, "peaks": [[51.812611, 6632.492188], [58.37059, 10045.612305], [58.373711, 34136.226562], [60.056469, 9107.956055], [70.065887, 89539.695312], [72.081337, 29455.347656], [81.070328, 7614.068359], [92.551361, 28297.890625], [93.070267, 9254.115234], [95.085938, 10394.486328], [97.076492, 12101.536133], [103.60598, 5479.297363], [105.07029, 8795.500977], [107.085991, 7166.944824], [112.087044, 42372.472656], [114.102867, 88756.789062], [115.08709, 7902.890625], [116.070862, 85905.171875], [119.085693, 16297.146484], [119.463478, 4991.062012], [121.101517, 13179.241211], [125.499298, 5170.216309], [129.070038, 6764.428223], [130.097473, 41326.710938], [131.085571, 15537.557617], [135.116348, 5789.753906], [140.080994, 6853.338867], [142.046646, 4885.373047], [143.086105, 7234.316895], [145.101028, 35483.636719], [147.116638, 38088.226562], [149.132141, 9431.114258], [157.10173, 12643.332031], [158.092484, 111328.835938], [158.104919, 11128.692383], [159.116898, 38960.078125], [161.132248, 11310.349609], [169.102081, 6437.15332], [171.117172, 10323.546875], [173.132599, 40700.6875], [185.132782, 10887.355469], [187.148422, 9661.920898], [211.147034, 12470.976562], [213.164047, 8623.780273], [225.616287, 6600.656738], [244.332947, 7493.59668], [255.210907, 53487.511719], [357.693665, 5931.84082], [422.327576, 43173.679688], [466.315155, 151200.8125], [507.352966, 6463.812988], [525.364014, 610133.875], [526.367798, 16474.853516]], "ms2_explained_intensity": 0.5576}, {"metadata": {"COMPOUND_NAME": "Proline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.316000", "EXACTMASS": "465.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H43NO6/c1-24-9-7-16(29)12-15(24)5-6-17-18-8-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-11-3-4-19(27)23(31)32/h15-22,28-30,33H,3-14H2,1-2H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426826", "EXTRACTSCAN": "1440", "SCANS": "329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "329", "FORMULA": "C26H43NO6", "INCHIAUX": "RGCOJAJRSFQESN-PQYHDPSMSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014j-1820900000-1ae9733e5983c605a3fa"}, "peaks": [[51.810379, 61511.121094], [51.812752, 188091.125], [54.448021, 29426.09375], [56.050781, 29667.011719], [61.2981, 32355.814453], [64.566261, 33152.421875], [70.065887, 438498.03125], [79.054688, 71708.75], [81.070503, 104691.609375], [83.085869, 33117.621094], [90.037399, 53632.265625], [91.054657, 64386.007812], [92.553932, 178827.515625], [93.070427, 143489.578125], [95.0858, 153747.609375], [101.374336, 32421.494141], [105.070358, 143129.4375], [107.0858, 137143.96875], [109.101303, 111777.820312], [116.070824, 1430325.875], [117.069717, 53880.523438], [118.031914, 68543.195312], [118.086433, 98599.726562], [119.085861, 141296.515625], [121.101257, 113960.976562], [128.067566, 38678.65625], [131.085663, 224243.109375], [133.101166, 151734.890625], [135.116959, 108786.164062], [142.075516, 41990.5], [143.085297, 113959.898438], [143.159698, 36949.347656], [145.100922, 420236.84375], [147.116638, 515672.15625], [149.132385, 69776.789062], [155.085663, 97093.5], [157.101395, 193516.609375], [159.116714, 474915.375], [161.13266, 219093.390625], [169.101776, 119566.421875], [171.116821, 166704.265625], [173.132431, 389996.4375], [181.101379, 48529.84375], [183.117172, 99855.875], [185.132172, 195683.640625], [187.111908, 44831.867188], [187.147919, 79548.15625], [188.074951, 37012.132812], [197.132507, 121075.875], [199.148239, 161677.140625], [200.958679, 39982.84375], [211.147583, 98404.757812], [213.163864, 98080.34375], [225.163651, 51214.96875], [229.195862, 40585.996094], [237.163254, 64421.117188], [239.180435, 97815.179688], [240.221405, 36457.585938], [253.193939, 81703.015625], [255.21048, 754825.75], [267.211395, 135931.046875], [273.223175, 46251.496094], [279.210236, 79036.03125], [295.206207, 49055.285156], [297.219177, 81673.554688], [313.217407, 65964.21875], [315.232666, 43957.722656], [345.461182, 38656.25], [382.273621, 98106.109375], [388.285034, 388690.4375], [400.285126, 242493.9375], [402.298309, 90926.796875], [412.28479, 78090.820312], [430.296326, 258466.875], [448.305115, 2843131.75], [466.315887, 3770006.5]], "ms2_explained_intensity": 0.7085}, {"metadata": {"COMPOUND_NAME": "Proline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.316000", "EXACTMASS": "465.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H43NO6/c1-24-9-7-16(29)12-15(24)5-6-17-18-8-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-11-3-4-19(27)23(31)32/h15-22,28-30,33H,3-14H2,1-2H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426827", "EXTRACTSCAN": "1441", "SCANS": "330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "330", "FORMULA": "C26H43NO6", "INCHIAUX": "RGCOJAJRSFQESN-PQYHDPSMSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014j-1820900000-e25b4b1025bb2d2720cd"}, "peaks": [[51.81271, 198374.84375], [52.446251, 27367.275391], [61.029049, 35405.800781], [63.369228, 28123.154297], [67.055008, 39861.386719], [70.065849, 505049.90625], [70.662727, 26702.808594], [79.054893, 43299.042969], [81.070534, 212163.375], [83.086052, 58089.273438], [91.054848, 55786.523438], [92.549797, 139502.703125], [93.070343, 146226.78125], [95.085892, 221528.421875], [105.069977, 239550.90625], [106.34819, 37578.636719], [107.085678, 188084.171875], [109.101486, 119321.617188], [112.022903, 39248.054688], [116.062263, 33970.976562], [116.070778, 1982460.625], [116.079117, 73293.734375], [117.070053, 51583.625], [119.085854, 196772.546875], [120.802963, 33526.605469], [121.101334, 190982.296875], [123.080643, 45908.445312], [125.124268, 32789.441406], [129.069962, 97306.0625], [131.085342, 281136.28125], [133.100983, 156706.46875], [135.116791, 166032.4375], [142.077942, 49170.183594], [143.085251, 182737.390625], [145.101105, 551008.625], [147.116669, 749643.125], [149.132645, 160406.1875], [154.086227, 52882.574219], [155.085526, 66945.875], [157.100815, 296808.0625], [159.116623, 642942.8125], [161.132538, 231113.171875], [162.766388, 36910.734375], [169.100845, 166544.578125], [171.116684, 198665.828125], [173.132095, 526979.25], [175.148178, 50143.792969], [181.101669, 53794.578125], [183.116913, 105883.351562], [185.132248, 226438.421875], [187.111374, 57485.230469], [187.147766, 113690.75], [195.117294, 56895.492188], [197.132202, 146547.015625], [199.148468, 160667.09375], [211.147858, 72966.125], [213.163513, 188723.234375], [215.143585, 55116.738281], [223.147583, 70520.140625], [225.163818, 89154.851562], [227.179382, 72803.226562], [237.163345, 49760.382812], [239.179337, 86605.570312], [253.195404, 113025.359375], [255.210129, 941146.0], [267.210327, 141758.265625], [269.225342, 50450.476562], [273.221375, 65274.121094], [279.210236, 90544.507812], [297.221008, 118408.695312], [347.737854, 43881.9375], [382.272919, 192727.0625], [386.266815, 162589.703125], [388.284393, 534833.0625], [400.285583, 278539.5625], [402.299652, 155859.5625], [412.284058, 199564.078125], [430.294342, 384110.46875], [448.304962, 4198788.5], [449.312469, 84744.1875], [466.315552, 3690950.25], [467.320435, 75643.984375]], "ms2_explained_intensity": 0.7779}, {"metadata": {"COMPOUND_NAME": "Proline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.316000", "EXACTMASS": "465.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H43NO6/c1-24-9-7-16(29)12-15(24)5-6-17-18-8-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-11-3-4-19(27)23(31)32/h15-22,28-30,33H,3-14H2,1-2H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426828", "EXTRACTSCAN": "1442", "SCANS": "331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "331", "FORMULA": "C26H43NO6", "INCHIAUX": "RGCOJAJRSFQESN-PQYHDPSMSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-2710900000-da6c6ca5e9f2a8104273"}, "peaks": [[51.81279, 30340.28125], [55.845509, 4693.864746], [56.020199, 4123.235352], [59.640652, 4888.573242], [60.333801, 4055.26709], [60.51284, 4159.589844], [70.065857, 67726.390625], [79.054863, 6885.431641], [81.070671, 11374.310547], [91.054733, 6321.92334], [92.55024, 22188.490234], [93.070023, 9098.179688], [95.086189, 10352.03125], [105.070442, 17563.931641], [107.085808, 11342.279297], [116.0709, 172691.1875], [119.085861, 17728.234375], [121.101509, 10648.821289], [131.085724, 15218.564453], [133.101151, 13012.084961], [135.117111, 11612.033203], [143.085342, 5652.867188], [145.101227, 36813.488281], [147.116837, 49926.84375], [157.101501, 10265.24707], [159.11705, 44287.234375], [161.132263, 11683.957031], [169.100952, 12534.438477], [171.116638, 9335.740234], [173.132736, 30570.857422], [185.13327, 15232.435547], [187.147537, 8999.140625], [199.148254, 11889.479492], [201.16478, 5900.63623], [211.150452, 5878.606445], [213.163773, 6969.822266], [255.210403, 66057.351562], [267.208893, 6103.111816], [273.220764, 6178.203125], [297.221619, 9855.304688], [448.305145, 31376.207031], [466.316162, 605632.875]], "ms2_explained_intensity": 0.4792}, {"metadata": {"COMPOUND_NAME": "Proline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.316000", "EXACTMASS": "465.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H43NO6/c1-24-9-7-16(29)12-15(24)5-6-17-18-8-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-11-3-4-19(27)23(31)32/h15-22,28-30,33H,3-14H2,1-2H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426829", "EXTRACTSCAN": "1443", "SCANS": "332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "332", "FORMULA": "C26H43NO6", "INCHIAUX": "RGCOJAJRSFQESN-PQYHDPSMSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-2710900000-0bdbb44321089a1b9587"}, "peaks": [[51.812771, 364404.90625], [54.24139, 30480.056641], [59.812328, 30163.876953], [66.006462, 32111.539062], [67.054893, 66431.289062], [70.062218, 48515.1875], [70.065887, 708791.3125], [79.05484, 36732.160156], [81.070587, 88990.84375], [82.499657, 36938.804688], [90.401543, 34538.132812], [91.054649, 79667.742188], [92.548363, 113912.132812], [92.554939, 168795.609375], [93.070358, 106696.945312], [95.085907, 154504.546875], [99.331291, 34182.828125], [99.93409, 33522.242188], [105.070137, 217722.734375], [107.085869, 136900.96875], [109.101677, 109082.25], [112.735336, 41406.871094], [116.070892, 2126877.75], [117.070099, 68062.171875], [119.085823, 134321.796875], [119.836647, 33438.421875], [121.101486, 137271.84375], [129.069382, 56132.199219], [131.085861, 188422.640625], [133.101273, 159458.1875], [135.117035, 187651.90625], [143.085709, 92475.226562], [143.584595, 32217.589844], [145.100998, 386771.53125], [146.251877, 35117.519531], [146.264313, 35355.972656], [147.116821, 617114.5], [149.13266, 87597.195312], [157.101166, 161723.46875], [159.116821, 466511.9375], [161.096222, 40904.8125], [161.132797, 155493.515625], [166.510773, 34389.921875], [169.101273, 142965.828125], [171.117035, 196129.140625], [173.132278, 354113.96875], [175.149658, 36349.308594], [177.127075, 61459.503906], [183.116943, 69378.929688], [185.132614, 81533.734375], [187.148682, 66758.15625], [189.127731, 50303.238281], [197.132355, 94066.328125], [199.148636, 99458.53125], [209.13472, 35789.273438], [211.148514, 59639.410156], [213.163956, 85609.5625], [227.179932, 44693.238281], [239.179764, 93101.726562], [253.19519, 83033.164062], [255.183975, 58462.246094], [255.210342, 920225.3125], [255.235504, 53059.175781], [267.210175, 41314.597656], [273.221649, 72926.851562], [279.210815, 118676.929688], [297.220764, 115883.617188], [315.231232, 75889.960938], [388.285797, 46569.226562], [430.293884, 57918.980469], [448.304932, 934867.875], [449.311981, 43299.507812], [466.31601, 7159669.5], [467.318848, 118647.914062]], "ms2_explained_intensity": 0.5246}, {"metadata": {"COMPOUND_NAME": "Ornithine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "483.343000", "EXACTMASS": "482.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCCCC(N)C(=O)O", "INCHI": "InChI=1S/C26H46N2O6/c1-24-9-7-16(30)12-15(24)5-6-17-18-8-10-26(34,25(18,2)13-20(31)22(17)24)21(14-29)28-11-3-4-19(27)23(32)33/h15-22,28-31,34H,3-14,27H2,1-2H3,(H,32,33)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426830", "EXTRACTSCAN": "1444", "SCANS": "333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "333", "INCHIAUX": "RZWUMHWPLBMREH-PQYHDPSMSA-N", "FORMULA": "C26H46N2O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2920400000-bf1a972bc2e717cff596"}, "peaks": [[61.58918, 4635.87793], [70.065826, 24473.294922], [87.055717, 11123.8125], [90.839417, 5143.829102], [92.547989, 10918.768555], [92.554329, 15768.990234], [95.08606, 7023.180176], [105.070198, 8859.260742], [105.450562, 6405.38623], [107.085991, 10635.266602], [116.033783, 6371.958496], [116.070747, 33426.761719], [119.085747, 8985.896484], [121.101219, 8155.981934], [131.085693, 7609.54834], [133.060593, 70742.21875], [133.100189, 8013.11084], [145.100922, 14282.570312], [147.116699, 27610.126953], [149.132355, 6612.655273], [149.353195, 5587.095215], [157.101074, 9533.995117], [159.11676, 23176.634766], [161.131973, 6139.025391], [171.115936, 8562.21875], [173.132568, 23408.859375], [176.057861, 5062.884277], [180.410934, 5244.627441], [187.148056, 7622.142578], [213.487915, 6134.229492], [213.901016, 5065.76123], [217.385696, 5379.629883], [234.911804, 5513.351074], [255.210632, 48282.277344], [399.436584, 5230.758789], [465.329407, 28486.060547], [483.294617, 34833.328125], [483.342743, 77065.375]], "ms2_explained_intensity": 0.6419}, {"metadata": {"COMPOUND_NAME": "Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.364000", "EXACTMASS": "524.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31(24(29)30)11-3-4-19(28)23(35)36/h15-22,32-34,37H,3-14,28H2,1-2H3,(H3,29,30)(H,35,36)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426831", "EXTRACTSCAN": "1445", "SCANS": "334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "334", "INCHIAUX": "MSRJDQWOULGRMU-YUJNEIPJSA-N", "FORMULA": "C27H48N4O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-004i-3800290000-6366a1fb39fc91939cbd"}, "peaks": [[58.373699, 47470.617188], [59.38224, 5084.928223], [60.056339, 20913.6875], [65.675499, 5335.781738], [70.062248, 10081.623047], [70.065887, 147525.0], [72.081512, 51931.273438], [75.986649, 5250.853027], [80.248718, 4897.821289], [81.070633, 6963.023438], [92.548286, 13567.461914], [92.554413, 22636.376953], [95.085663, 7298.90332], [97.076439, 25651.53125], [105.070038, 12734.962891], [107.08577, 7834.387695], [109.101257, 7346.806641], [112.087288, 71379.484375], [114.102829, 154995.234375], [115.01825, 5622.612793], [116.070847, 136486.78125], [119.085289, 13908.884766], [121.100899, 6455.898438], [129.069351, 7063.085449], [130.097443, 79358.226562], [131.085556, 17292.183594], [131.377106, 5922.539062], [133.101028, 7583.336914], [145.101074, 25544.3125], [147.11644, 43745.742188], [157.100601, 13991.382812], [158.092361, 172642.40625], [159.116547, 36274.515625], [161.13269, 8375.143555], [173.132294, 31297.324219], [175.119171, 38082.015625], [187.148224, 7267.671387], [201.697632, 8903.212891], [255.210693, 54306.039062], [273.220551, 8055.981445], [297.223236, 7992.604004], [336.979706, 6257.580078], [404.315582, 7434.513672], [422.32666, 45531.5], [448.304779, 22870.390625], [463.363922, 9532.907227], [466.316162, 101556.03125], [479.362549, 8774.611328], [481.373627, 21998.359375], [507.350861, 56020.417969], [525.363953, 890062.6875], [526.367249, 19358.783203]], "ms2_explained_intensity": 0.5072}, {"metadata": {"COMPOUND_NAME": "Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.364000", "EXACTMASS": "524.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31(24(29)30)11-3-4-19(28)23(35)36/h15-22,32-34,37H,3-14,28H2,1-2H3,(H3,29,30)(H,35,36)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426832", "EXTRACTSCAN": "1446", "SCANS": "335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "335", "INCHIAUX": "MSRJDQWOULGRMU-YUJNEIPJSA-N", "FORMULA": "C27H48N4O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-004i-3910270000-9175de0bb1923a385aba"}, "peaks": [[51.812611, 6632.492188], [58.37059, 10045.612305], [58.373711, 34136.226562], [60.056469, 9107.956055], [70.065887, 89539.695312], [72.081337, 29455.347656], [81.070328, 7614.068359], [92.551361, 28297.890625], [93.070267, 9254.115234], [95.085938, 10394.486328], [97.076492, 12101.536133], [103.60598, 5479.297363], [105.07029, 8795.500977], [107.085991, 7166.944824], [112.087044, 42372.472656], [114.102867, 88756.789062], [115.08709, 7902.890625], [116.070862, 85905.171875], [119.085693, 16297.146484], [119.463478, 4991.062012], [121.101517, 13179.241211], [125.499298, 5170.216309], [129.070038, 6764.428223], [130.097473, 41326.710938], [131.085571, 15537.557617], [135.116348, 5789.753906], [140.080994, 6853.338867], [142.046646, 4885.373047], [143.086105, 7234.316895], [145.101028, 35483.636719], [147.116638, 38088.226562], [149.132141, 9431.114258], [157.10173, 12643.332031], [158.092484, 111328.835938], [158.104919, 11128.692383], [159.116898, 38960.078125], [161.132248, 11310.349609], [169.102081, 6437.15332], [171.117172, 10323.546875], [173.132599, 40700.6875], [185.132782, 10887.355469], [187.148422, 9661.920898], [211.147034, 12470.976562], [213.164047, 8623.780273], [225.616287, 6600.656738], [244.332947, 7493.59668], [255.210907, 53487.511719], [357.693665, 5931.84082], [422.327576, 43173.679688], [466.315155, 151200.8125], [507.352966, 6463.812988], [525.364014, 610133.875], [526.367798, 16474.853516]], "ms2_explained_intensity": 0.5576}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.331000", "EXACTMASS": "515.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1ccccc1)C(=O)O", "INCHI": "InChI=1S/C30H45NO6/c1-28-12-10-20(33)15-19(28)8-9-21-22-11-13-30(37,29(22,2)16-24(34)26(21)28)25(17-32)31-23(27(35)36)14-18-6-4-3-5-7-18/h3-7,19-26,31-34,37H,8-17H2,1-2H3,(H,35,36)/t19?,20?,21-,22-,23?,24?,25?,26+,28-,29-,30-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426833", "EXTRACTSCAN": "1447", "SCANS": "336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "336", "FORMULA": "C30H45NO6", "INCHIAUX": "YAWLRXDFXGPUIR-OYELLGLNSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01b9-0920020000-03d79953d01fcd52ed6e"}, "peaks": [[54.31345, 16314.241211], [55.05513, 30851.556641], [55.366459, 31827.882812], [55.3689, 79621.226562], [57.366989, 33540.359375], [57.37001, 294333.21875], [67.054871, 100619.960938], [69.070412, 35874.96875], [77.039177, 22797.488281], [79.054962, 107187.664062], [81.070534, 251511.015625], [83.085983, 97900.640625], [91.054604, 192706.265625], [92.552292, 110489.539062], [93.070412, 291222.71875], [95.086067, 331590.0625], [101.059967, 24406.455078], [103.054207, 127469.4375], [105.070137, 480265.71875], [107.049393, 58287.882812], [107.085854, 374573.9375], [109.064583, 33023.1875], [109.101433, 224710.234375], [115.054443, 32542.515625], [117.070084, 158644.484375], [119.085701, 372335.4375], [120.080902, 4345878.5], [121.084419, 23756.84375], [121.101379, 359039.8125], [123.080254, 79722.273438], [123.11718, 44275.351562], [128.062332, 40692.5], [129.069809, 172400.484375], [129.07869, 32559.533203], [131.048843, 142955.15625], [131.085358, 421089.71875], [133.10112, 439059.4375], [135.080414, 24255.699219], [135.116669, 372094.03125], [141.069763, 57990.765625], [142.077728, 46554.601562], [143.085541, 292904.46875], [144.093002, 64776.984375], [145.091568, 21328.814453], [145.101013, 1101739.375], [147.079712, 27579.960938], [147.104538, 36840.105469], [147.116699, 1762272.625], [149.059982, 151705.859375], [149.095932, 36952.179688], [149.132416, 272098.90625], [154.077133, 38076.347656], [155.085281, 128223.414062], [156.093185, 26592.039062], [157.101181, 496140.09375], [159.116653, 1213481.125], [160.688995, 21838.986328], [161.095688, 80789.242188], [161.132263, 422834.5], [163.111694, 41956.398438], [163.148636, 23176.519531], [166.086121, 4615489.0], [167.088272, 49414.957031], [168.092667, 30566.828125], [169.101089, 344337.03125], [171.116516, 394554.03125], [172.124557, 32486.544922], [173.132324, 1025436.4375], [175.111816, 65352.28125], [175.14743, 62134.34375], [177.127213, 128205.0625], [181.100494, 42601.085938], [182.109528, 27868.779297], [183.116608, 199740.140625], [184.125412, 26372.576172], [185.132339, 358644.96875], [186.139801, 74006.164062], [187.112106, 172426.171875], [187.127426, 24936.261719], [187.132843, 30923.039062], [187.147812, 229471.71875], [189.127411, 86785.6875], [189.163605, 45261.285156], [195.116516, 83934.429688], [197.132401, 216036.171875], [199.147903, 285918.96875], [201.126709, 48184.785156], [201.163467, 84446.953125], [203.14328, 51091.363281], [209.132492, 96223.890625], [211.148087, 169634.625], [213.163605, 290003.46875], [215.142776, 73830.25], [215.179321, 46534.917969], [223.148636, 118675.796875], [225.163406, 80617.007812], [227.179352, 137546.78125], [229.158417, 39761.417969], [229.194931, 98199.9375], [233.152512, 24544.232422], [237.16423, 135136.59375], [239.17897, 229336.875], [241.158203, 38791.355469], [241.194916, 41897.277344], [251.178986, 61285.015625], [253.194534, 206207.28125], [254.202393, 34437.921875], [255.210266, 2986126.75], [267.210693, 149714.53125], [269.226227, 86228.84375], [273.220947, 336530.0], [279.210663, 353782.53125], [285.221527, 83947.398438], [297.220886, 508250.78125], [311.332397, 24183.294922], [315.230774, 302906.03125], [317.550659, 24777.292969], [333.242615, 76568.335938], [432.291229, 51350.816406], [438.298767, 82109.609375], [444.289307, 27991.140625], [450.046631, 23345.472656], [450.298706, 40725.9375], [452.316833, 45496.546875], [480.308807, 108729.617188], [498.244995, 48584.109375], [498.320831, 1386012.5], [498.375153, 21952.507812], [499.322327, 27489.939453], [516.33136, 5692555.5], [517.335693, 180793.140625]], "ms2_explained_intensity": 0.8319}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.331000", "EXACTMASS": "515.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1ccccc1)C(=O)O", "INCHI": "InChI=1S/C30H45NO6/c1-28-12-10-20(33)15-19(28)8-9-21-22-11-13-30(37,29(22,2)16-24(34)26(21)28)25(17-32)31-23(27(35)36)14-18-6-4-3-5-7-18/h3-7,19-26,31-34,37H,8-17H2,1-2H3,(H,35,36)/t19?,20?,21-,22-,23?,24?,25?,26+,28-,29-,30-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426834", "EXTRACTSCAN": "1448", "SCANS": "337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "337", "FORMULA": "C30H45NO6", "INCHIAUX": "YAWLRXDFXGPUIR-OYELLGLNSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01b9-0920030000-fa1d412e926c8f7e9902"}, "peaks": [[55.67149, 4795.04834], [57.37009, 45043.191406], [57.438419, 5039.199707], [67.055054, 9303.413086], [69.070251, 6201.806641], [73.962357, 5477.573242], [74.993279, 5284.361816], [77.002319, 5653.646484], [78.064171, 6046.046875], [79.055107, 12222.077148], [81.070457, 28128.841797], [83.085876, 9670.385742], [85.364449, 5705.628418], [91.054779, 18182.976562], [92.551826, 27846.621094], [93.070427, 30907.714844], [95.086037, 29786.546875], [103.05455, 18612.162109], [105.070251, 45540.453125], [107.049583, 6654.976074], [107.085953, 43123.390625], [109.101349, 19978.521484], [117.070183, 25167.019531], [117.503616, 6077.742188], [119.08577, 42491.289062], [120.080978, 586017.6875], [121.101463, 32961.089844], [128.061737, 6558.338867], [128.671524, 6089.041992], [129.070099, 20070.207031], [131.04924, 18496.755859], [131.085495, 43295.609375], [133.101486, 47012.644531], [135.116882, 26689.376953], [143.085831, 35569.773438], [145.101135, 121557.0625], [147.116791, 182528.6875], [149.059906, 18361.126953], [149.132401, 22696.125], [155.08606, 11005.905273], [157.101395, 50537.632812], [159.116806, 136746.140625], [161.132889, 41545.175781], [166.086212, 542570.9375], [169.100662, 40427.800781], [171.116989, 41003.335938], [173.132431, 116523.367188], [173.144958, 4784.905273], [175.147522, 7576.829102], [183.116928, 14178.733398], [185.132629, 36376.992188], [187.112289, 9214.194336], [187.148102, 21451.105469], [189.127014, 11162.573242], [197.132416, 23396.191406], [199.147995, 37786.183594], [209.132492, 7586.505859], [211.148834, 16843.769531], [213.164291, 10551.239258], [215.142929, 9139.395508], [215.178726, 8199.197266], [223.148972, 14158.862305], [225.163528, 7935.334961], [229.195557, 12365.277344], [237.164139, 12932.644531], [239.17952, 26440.019531], [251.179443, 7710.335938], [253.195145, 19887.210938], [255.21051, 304203.375], [267.210541, 13138.72168], [269.224884, 7253.47168], [273.221344, 36304.269531], [279.210663, 34514.113281], [285.220459, 9930.893555], [297.220367, 32465.710938], [315.232086, 24027.9375], [516.25177, 15439.379883], [516.331726, 833237.0625], [517.330261, 30437.007812]], "ms2_explained_intensity": 0.7606}, {"metadata": {"COMPOUND_NAME": "Threonine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "470.311000", "EXACTMASS": "469.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C25H43NO7/c1-13(28)21(22(31)32)26-19(12-27)25(33)9-7-17-16-5-4-14-10-15(29)6-8-23(14,2)20(16)18(30)11-24(17,25)3/h13-21,26-30,33H,4-12H2,1-3H3,(H,31,32)/t13?,14?,15?,16-,17-,18?,19?,20+,21?,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426835", "EXTRACTSCAN": "1449", "SCANS": "338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "338", "FORMULA": "C25H43NO7", "INCHIAUX": "RNFWBOZKMHEYHD-UNCNEGAOSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0kmi-1950700000-a2204103b9f971901823"}, "peaks": [[66.241432, 4244.123535], [74.060562, 9379.610352], [75.939758, 4634.699707], [81.070473, 9490.808594], [82.058357, 5474.261719], [92.549713, 13206.714844], [92.555603, 9946.560547], [93.070251, 6118.332031], [95.086212, 15445.003906], [102.055473, 12926.349609], [105.069977, 9520.392578], [107.085747, 7322.914062], [118.032333, 6450.59375], [119.085953, 9260.9375], [120.028091, 7841.147949], [120.065567, 58512.292969], [121.101227, 15903.960938], [129.069656, 5207.123047], [131.085205, 6900.949219], [132.088455, 5799.933594], [133.101303, 14334.735352], [135.116852, 7564.211914], [143.085205, 9743.195312], [145.101074, 27204.378906], [147.117004, 48735.5625], [148.119598, 7003.473145], [149.132523, 7751.675293], [157.101303, 13559.232422], [159.116272, 36232.730469], [161.131775, 11169.619141], [169.101242, 13119.722656], [171.116791, 15910.444336], [173.132675, 39243.125], [185.132431, 7556.239258], [187.147873, 11224.416992], [197.132309, 14866.020508], [199.14772, 11626.776367], [211.146637, 7771.35498], [213.162903, 7515.563965], [253.194901, 11219.984375], [255.210434, 126715.90625], [256.213104, 22712.470703], [257.216034, 25624.462891], [267.210632, 9549.508789], [273.220001, 20224.494141], [279.209259, 9901.677734], [281.21994, 7473.038574], [285.220093, 5824.568848], [297.220856, 26832.349609], [315.231537, 20492.072266], [330.32489, 7465.934082], [386.268707, 7382.63623], [392.276794, 9439.544922], [416.279572, 8483.457031], [452.299927, 175669.609375], [470.276428, 73141.539062], [470.309326, 85494.609375], [474.019867, 5657.74707], [746.435486, 5981.351074]], "ms2_explained_intensity": 0.7858}, {"metadata": {"COMPOUND_NAME": "Threonine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "470.311000", "EXACTMASS": "469.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C25H43NO7/c1-13(28)21(22(31)32)26-19(12-27)25(33)9-7-17-16-5-4-14-10-15(29)6-8-23(14,2)20(16)18(30)11-24(17,25)3/h13-21,26-30,33H,4-12H2,1-3H3,(H,31,32)/t13?,14?,15?,16-,17-,18?,19?,20+,21?,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426836", "EXTRACTSCAN": "1450", "SCANS": "339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "339", "FORMULA": "C25H43NO7", "INCHIAUX": "RNFWBOZKMHEYHD-UNCNEGAOSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-2920500000-0c2a58d4cbb9940f401a"}, "peaks": [[50.97617, 3808.791016], [52.105289, 4363.269531], [52.256489, 7165.086914], [68.425018, 4489.220703], [69.117607, 5065.67041], [74.060677, 12986.608398], [81.070679, 5543.467285], [92.548233, 12267.696289], [92.554764, 25622.615234], [95.085701, 7889.03125], [102.054977, 8402.522461], [105.070419, 14278.119141], [107.08535, 7763.571289], [117.070068, 5792.368652], [119.085472, 5622.015625], [120.065781, 47379.6875], [129.069641, 9681.5], [131.085541, 9090.204102], [133.100967, 9178.775391], [135.117538, 7439.259277], [143.085251, 6648.626465], [145.101105, 22028.455078], [147.116852, 36571.207031], [155.085449, 7418.311035], [157.10112, 10907.847656], [159.11676, 21838.064453], [161.132812, 7151.005859], [169.1008, 7705.762695], [171.117126, 8139.927246], [173.132126, 17939.720703], [176.51532, 5352.519043], [197.131805, 5978.450195], [229.196106, 7171.185059], [255.210693, 65743.320312], [279.211304, 6035.955078], [297.220276, 9787.379883], [315.231537, 12806.740234], [328.517395, 5697.655762], [400.384521, 5408.474609], [406.107178, 6147.606934], [470.310852, 167817.140625]], "ms2_explained_intensity": 0.6246}, {"metadata": {"COMPOUND_NAME": "Alanine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "440.300000", "EXACTMASS": "439.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C24H41NO6/c1-13(21(29)30)25-19(12-26)24(31)9-7-17-16-5-4-14-10-15(27)6-8-22(14,2)20(16)18(28)11-23(17,24)3/h13-20,25-28,31H,4-12H2,1-3H3,(H,29,30)/t13?,14?,15?,16-,17-,18?,19?,20+,22-,23-,24-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426837", "EXTRACTSCAN": "1451", "SCANS": "340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "340", "FORMULA": "C24H41NO6", "INCHIAUX": "VEHYIJOMYASSQM-RFKJNFFVSA-N", "SELFIES": "[C][C][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-5950800000-3b6f2e7c974e9b3cda1c"}, "peaks": [[61.27227, 4479.79541], [61.937649, 4292.45166], [61.948471, 4744.598145], [64.941254, 4503.075195], [71.900551, 4678.609863], [81.070557, 6629.423828], [89.145111, 4851.143555], [90.049957, 4942.744141], [90.055252, 26479.392578], [92.553413, 26168.087891], [93.07061, 5094.289551], [95.086014, 4635.804688], [105.069946, 6881.268066], [107.085472, 7905.65918], [113.01059, 4539.782715], [121.10199, 6213.283691], [131.085419, 5789.218262], [133.101181, 8557.111328], [140.648758, 5193.13916], [145.100876, 22084.28125], [147.116547, 33695.988281], [159.116592, 19009.162109], [161.132477, 7218.790039], [173.132217, 19565.5625], [178.887802, 4825.461426], [185.13295, 6387.414062], [199.147491, 6544.668945], [253.195007, 6969.799805], [255.210464, 67219.570312], [273.221069, 10799.080078], [279.211029, 7766.775879], [297.220825, 13738.116211], [315.230804, 11092.908203], [440.299774, 162231.078125]], "ms2_explained_intensity": 0.5769}, {"metadata": {"COMPOUND_NAME": "Alanine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "440.300000", "EXACTMASS": "439.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C24H41NO6/c1-13(21(29)30)25-19(12-26)24(31)9-7-17-16-5-4-14-10-15(27)6-8-22(14,2)20(16)18(28)11-23(17,24)3/h13-20,25-28,31H,4-12H2,1-3H3,(H,29,30)/t13?,14?,15?,16-,17-,18?,19?,20+,22-,23-,24-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426838", "EXTRACTSCAN": "1452", "SCANS": "341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "341", "FORMULA": "C24H41NO6", "INCHIAUX": "VEHYIJOMYASSQM-RFKJNFFVSA-N", "SELFIES": "[C][C][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-052f-2870900000-06952d60fa3c96fb61a0"}, "peaks": [[81.070503, 6936.717773], [90.055511, 38790.476562], [92.552208, 30271.746094], [103.661118, 5807.34375], [105.070267, 9952.474609], [119.085098, 13254.654297], [121.101578, 9355.919922], [131.08577, 15123.036133], [133.100815, 13571.485352], [134.68219, 5472.333496], [135.116577, 7217.113281], [145.101303, 33472.007812], [146.099686, 6282.207031], [147.116714, 55621.804688], [157.101196, 10173.106445], [159.116699, 38557.417969], [161.132141, 11701.967773], [169.100861, 6339.931152], [171.11676, 7047.977051], [173.132141, 31416.505859], [185.13295, 6436.430176], [187.112762, 6776.448242], [194.479218, 5270.914062], [199.148041, 14142.09375], [213.164337, 9863.389648], [216.629837, 5066.67627], [229.159836, 5722.607422], [229.194397, 5939.51123], [239.178848, 5458.530273], [253.194168, 7838.694336], [255.210449, 149735.921875], [255.235992, 10035.320312], [267.210907, 7361.240723], [271.205444, 6251.125488], [273.221252, 20247.527344], [279.210999, 18752.867188], [297.221344, 26822.142578], [312.594238, 5742.061035], [315.231415, 19541.900391], [399.175598, 8411.112305], [440.236359, 8529.261719], [440.300171, 308796.9375], [441.306366, 6626.053223], [673.52832, 6382.399414]], "ms2_explained_intensity": 0.6001}, {"metadata": {"COMPOUND_NAME": "Asparagine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "483.307000", "EXACTMASS": "482.299", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(N)=O)C(=O)O", "INCHI": "InChI=1S/C25H42N2O7/c1-23-7-5-14(29)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(30)21(15)23)19(12-28)27-17(22(32)33)10-20(26)31/h13-19,21,27-30,34H,3-12H2,1-2H3,(H2,26,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426839", "EXTRACTSCAN": "1453", "SCANS": "342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "342", "FORMULA": "C25H42N2O7", "INCHIAUX": "VLUYFSVFXUZAHS-FGMROQIOSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2920400000-cccbf4300be3c6e078fa"}, "peaks": [[51.911789, 3953.046631], [53.636429, 3935.125732], [53.700481, 9383.503906], [68.107361, 4459.254883], [74.024643, 12468.262695], [81.08503, 4790.150879], [87.055946, 43296.136719], [91.06739, 4671.09668], [92.551399, 24965.910156], [93.070541, 7017.456543], [95.085983, 7471.996582], [95.202057, 5447.609863], [99.841766, 4684.658203], [105.070107, 10809.700195], [107.085892, 8248.365234], [116.034363, 15006.263672], [119.085869, 11449.697266], [121.101669, 6026.367676], [129.070129, 8990.669922], [131.085312, 12912.120117], [133.06076, 185048.6875], [133.101273, 14294.739258], [135.116348, 8462.912109], [145.101257, 25663.748047], [147.116592, 45448.457031], [149.132202, 6619.270508], [157.10112, 15005.586914], [159.116821, 23010.646484], [161.133026, 7384.426758], [169.100922, 7245.572266], [171.116577, 8827.099609], [173.132156, 26714.427734], [177.64624, 5521.505371], [185.131958, 6707.393555], [187.148621, 6381.29248], [199.147858, 7211.108398], [213.162567, 6894.853516], [239.178253, 7746.133301], [253.195267, 8061.080078], [255.210175, 71481.3125], [273.220856, 7216.828613], [279.211365, 9636.945312], [297.220123, 9976.37207], [315.230347, 6206.224609], [424.268677, 8429.62207], [429.488007, 6370.621582], [465.29364, 22859.953125], [483.305725, 213852.734375]], "ms2_explained_intensity": 0.6919}, {"metadata": {"COMPOUND_NAME": "Asparagine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "483.306000", "EXACTMASS": "482.299", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(N)=O)C(=O)O", "INCHI": "InChI=1S/C25H42N2O7/c1-23-7-5-14(29)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(30)21(15)23)19(12-28)27-17(22(32)33)10-20(26)31/h13-19,21,27-30,34H,3-12H2,1-2H3,(H2,26,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426840", "EXTRACTSCAN": "1454", "SCANS": "343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "343", "FORMULA": "C25H42N2O7", "INCHIAUX": "VLUYFSVFXUZAHS-FGMROQIOSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-05o0-1930700000-a546220f74a8ae77a6ff"}, "peaks": [[87.055733, 10848.004883], [92.55407, 25230.214844], [107.086052, 5976.557617], [121.10144, 6460.748535], [127.627136, 4881.76416], [131.085739, 8873.34375], [133.060669, 62257.425781], [134.044754, 15374.518555], [135.116837, 8134.662598], [136.348129, 5760.065918], [143.084885, 5290.817383], [145.101318, 20703.099609], [147.116837, 30611.193359], [157.100845, 5794.536621], [159.116806, 21834.953125], [173.13237, 15532.748047], [197.131653, 5864.609863], [199.147934, 9312.1875], [211.148056, 7012.941406], [215.144623, 5276.818359], [243.060242, 4725.244141], [255.210251, 51819.910156], [267.211273, 6635.568848], [279.210663, 11395.737305], [295.205963, 5626.441895], [297.222137, 9208.933594], [304.569611, 6210.275879], [333.793274, 5707.829102], [436.743042, 5032.125977], [442.96936, 5679.980957], [447.283661, 6954.523926], [465.295563, 92570.523438], [466.27771, 21115.25], [483.306458, 63377.433594], [484.288727, 7340.358398], [719.388184, 8393.722656], [818.498718, 5775.17334]], "ms2_explained_intensity": 0.7605}, {"metadata": {"COMPOUND_NAME": "Asparagine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "483.306000", "EXACTMASS": "482.299", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(N)=O)C(=O)O", "INCHI": "InChI=1S/C25H42N2O7/c1-23-7-5-14(29)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(30)21(15)23)19(12-28)27-17(22(32)33)10-20(26)31/h13-19,21,27-30,34H,3-12H2,1-2H3,(H2,26,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426841", "EXTRACTSCAN": "1455", "SCANS": "344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "344", "FORMULA": "C25H42N2O7", "INCHIAUX": "VLUYFSVFXUZAHS-FGMROQIOSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2920300000-1ec5a5c530b48d4ca6d7"}, "peaks": [[52.79343, 4392.820801], [53.700352, 19457.644531], [53.70446, 5592.851562], [61.780361, 5085.053711], [69.906097, 4588.502441], [70.06562, 15691.818359], [71.245338, 4677.3125], [74.02388, 9407.960938], [81.070343, 10497.899414], [82.04612, 5414.618652], [83.085602, 6572.578613], [87.055862, 43927.539062], [88.022057, 52098.859375], [88.039627, 7713.526367], [92.55098, 35441.460938], [93.069939, 15624.174805], [95.085426, 15182.398438], [105.069527, 24788.023438], [107.085098, 22139.773438], [109.100983, 11716.205078], [110.001068, 6256.055664], [116.033997, 11253.87207], [116.070267, 21836.59375], [117.069878, 10082.179688], [119.085167, 18796.164062], [121.100731, 22511.097656], [129.069397, 7252.848145], [131.084717, 23287.140625], [133.06076, 244043.65625], [133.100479, 16284.72168], [135.116211, 7167.083496], [143.084579, 10388.775391], [145.101242, 62423.816406], [147.106125, 6352.001953], [147.116699, 80712.59375], [149.132278, 10990.183594], [154.048965, 21630.550781], [154.638245, 5745.324707], [157.100357, 21378.263672], [159.035156, 5744.79834], [159.116867, 59948.519531], [161.131622, 17163.138672], [169.09996, 15349.717773], [171.115829, 23292.908203], [173.13237, 56907.164062], [175.14679, 6184.384277], [183.115921, 9376.654297], [185.131195, 18637.023438], [187.11113, 6691.05127], [187.146667, 7944.175293], [195.116028, 6705.119629], [197.131775, 12656.930664], [199.145813, 17288.898438], [209.130646, 7989.550293], [211.147186, 7052.772949], [223.146866, 8162.979004], [239.177155, 14858.501953], [253.193756, 10247.364258], [255.184479, 7571.640625], [255.210495, 149478.359375], [269.058563, 55716.066406], [273.218872, 10955.59375], [279.209961, 10462.422852], [297.218628, 23937.310547], [315.228638, 11879.264648], [424.264679, 21871.951172], [465.32666, 16742.904297], [483.3013, 366290.1875]], "ms2_explained_intensity": 0.7046}, {"metadata": {"COMPOUND_NAME": "Histidine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.322000", "EXACTMASS": "505.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1cnc[nH]1)C(=O)O", "INCHI": "InChI=1S/C27H43N3O6/c1-25-7-5-17(32)9-15(25)3-4-18-19-6-8-27(36,26(19,2)11-21(33)23(18)25)22(13-31)30-20(24(34)35)10-16-12-28-14-29-16/h12,14-15,17-23,30-33,36H,3-11,13H2,1-2H3,(H,28,29)(H,34,35)/t15?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426842", "EXTRACTSCAN": "1456", "SCANS": "345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "345", "FORMULA": "C27H43N3O6", "INCHIAUX": "XYSQBNDBTITOSN-RBOGCMGSSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-1900140000-4eccfc2710860cb9fdcb"}, "peaks": [[51.578949, 4464.337891], [54.048439, 4883.301758], [54.25655, 4946.105469], [56.257881, 19052.828125], [63.638031, 4953.350586], [64.596252, 4764.681152], [67.604301, 4529.806152], [83.060913, 15405.65625], [92.54921, 17421.169922], [92.555473, 11421.083984], [93.045143, 6497.757324], [93.07032, 6137.889648], [95.060867, 18083.445312], [95.085983, 7876.512695], [101.451843, 5265.780762], [105.070053, 10601.294922], [106.473557, 6267.241699], [110.063919, 10999.022461], [110.071571, 263647.15625], [131.08577, 10036.392578], [133.1008, 12241.428711], [143.085266, 10077.476562], [145.101257, 18304.697266], [147.116821, 29898.648438], [156.06636, 4835.458008], [156.07663, 289908.15625], [156.08963, 11680.796875], [157.101318, 15280.634766], [159.116714, 21555.900391], [161.132462, 7079.625488], [171.116516, 8419.583984], [173.132584, 19331.367188], [255.210342, 36889.203125], [442.306671, 9937.572266], [460.316528, 13610.682617], [488.310547, 66372.484375], [506.322021, 383241.34375], [506.398407, 10540.805664], [507.324036, 8581.040039]], "ms2_explained_intensity": 0.6457}, {"metadata": {"COMPOUND_NAME": "Histidine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.322000", "EXACTMASS": "505.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1cnc[nH]1)C(=O)O", "INCHI": "InChI=1S/C27H43N3O6/c1-25-7-5-17(32)9-15(25)3-4-18-19-6-8-27(36,26(19,2)11-21(33)23(18)25)22(13-31)30-20(24(34)35)10-16-12-28-14-29-16/h12,14-15,17-23,30-33,36H,3-11,13H2,1-2H3,(H,28,29)(H,34,35)/t15?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426843", "EXTRACTSCAN": "1457", "SCANS": "346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "346", "FORMULA": "C27H43N3O6", "INCHIAUX": "XYSQBNDBTITOSN-RBOGCMGSSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-1900060000-602d4cb96f66ba1148c8"}, "peaks": [[51.146049, 16320.557617], [52.840691, 6342.905273], [56.254879, 17637.128906], [56.257919, 156098.90625], [56.756611, 6332.926758], [58.13736, 6739.415527], [66.928284, 6337.344727], [67.05481, 17774.283203], [79.054817, 19594.935547], [79.729103, 8416.893555], [81.070587, 58474.570312], [83.061043, 66006.929688], [83.086212, 16358.737305], [89.300743, 7173.85791], [90.601517, 7552.746582], [91.054802, 31525.550781], [92.549004, 18836.501953], [92.554962, 17727.439453], [93.045143, 35288.683594], [93.070518, 48692.363281], [95.060799, 60949.300781], [95.086082, 54380.257812], [105.070183, 81811.476562], [107.085793, 58235.632812], [109.101479, 33365.636719], [110.071602, 1190675.0], [112.087196, 33409.355469], [117.070137, 25823.462891], [119.077667, 10764.789062], [119.085716, 65305.585938], [121.101601, 51687.222656], [123.080704, 9592.685547], [123.117508, 12302.585938], [129.070221, 28590.855469], [131.085373, 71072.796875], [133.101028, 66425.515625], [135.116928, 39677.0], [139.623291, 7404.412109], [143.08522, 47717.109375], [145.101089, 159479.765625], [147.11676, 215427.609375], [147.128647, 12965.987305], [149.132553, 28295.214844], [155.085388, 27149.25], [156.066483, 19550.941406], [156.076675, 1252604.625], [157.100998, 58153.003906], [159.11676, 188631.796875], [161.096008, 12324.273438], [161.132034, 46153.015625], [169.101349, 43379.722656], [171.116547, 48030.105469], [172.124725, 19831.535156], [173.132431, 154994.703125], [175.148117, 20404.097656], [177.127762, 17965.078125], [178.270447, 8518.008789], [183.116638, 16845.464844], [185.13208, 55634.992188], [187.112213, 21061.769531], [187.148102, 32608.134766], [189.127502, 12330.75], [195.115936, 8572.822266], [197.132111, 23628.882812], [199.14801, 53448.230469], [209.132523, 12163.334961], [211.148254, 19240.689453], [213.163727, 16263.714844], [223.148117, 14305.990234], [225.163818, 10678.163086], [229.195053, 14328.287109], [239.179169, 25378.947266], [253.194916, 30718.705078], [255.210312, 254611.578125], [256.981995, 8207.251953], [267.210388, 11168.15918], [273.221375, 19326.371094], [279.211029, 11937.294922], [297.221985, 24170.082031], [315.228973, 11431.806641], [460.316376, 296899.5625], [462.332489, 41656.488281], [488.313141, 13434.745117], [506.32196, 2936413.0], [507.322327, 62382.878906], [522.993896, 9788.826172]], "ms2_explained_intensity": 0.6274}, {"metadata": {"COMPOUND_NAME": "Histidine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "523.348000", "EXACTMASS": "505.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1cnc[nH]1)C(=O)O", "INCHI": "InChI=1S/C27H43N3O6/c1-25-7-5-17(32)9-15(25)3-4-18-19-6-8-27(36,26(19,2)11-21(33)23(18)25)22(13-31)30-20(24(34)35)10-16-12-28-14-29-16/h12,14-15,17-23,30-33,36H,3-11,13H2,1-2H3,(H,28,29)(H,34,35)/t15?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426844", "EXTRACTSCAN": "1458", "SCANS": "347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "347", "FORMULA": "C27H43N3O6", "INCHIAUX": "XYSQBNDBTITOSN-RBOGCMGSSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-5700190000-9c26c000594e4c32c01e"}, "peaks": [[52.762539, 4197.394043], [58.149601, 11123.624023], [60.05608, 6229.023926], [70.065857, 49325.398438], [72.08136, 20676.466797], [76.398247, 6301.86084], [84.561607, 5451.82373], [92.551292, 34142.117188], [93.070572, 6332.665527], [97.076797, 8654.672852], [107.086502, 5310.284668], [112.087158, 19727.152344], [114.102814, 36882.394531], [116.070869, 52369.046875], [130.097473, 24875.392578], [132.773056, 5877.572754], [147.11734, 6126.65918], [158.092346, 55808.640625], [171.117477, 6005.911133], [175.118668, 8247.822266], [196.391388, 6145.648926], [420.30835, 17737.578125], [464.299438, 30911.753906], [479.358002, 10572.539062], [505.33844, 10373.241211], [523.348328, 249568.890625], [523.427246, 10912.615234]], "ms2_explained_intensity": 0.4604}, {"metadata": {"COMPOUND_NAME": "Tryptophan_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.343000", "EXACTMASS": "554.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O", "INCHI": "InChI=1S/C32H46N2O6/c1-30-11-9-20(36)14-19(30)7-8-22-23-10-12-32(40,31(23,2)15-26(37)28(22)30)27(17-35)34-25(29(38)39)13-18-16-33-24-6-4-3-5-21(18)24/h3-6,16,19-20,22-23,25-28,33-37,40H,7-15,17H2,1-2H3,(H,38,39)/t19?,20?,22-,23-,25?,26?,27?,28+,30-,31-,32-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426845", "EXTRACTSCAN": "1459", "SCANS": "348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "348", "FORMULA": "C32H46N2O6", "INCHIAUX": "WJPVKUVGEXPERP-VJRFKFGASA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4r-0910030000-22db1e42478d16388944"}, "peaks": [[61.704418, 12475.954102], [62.787189, 4586.654785], [65.843941, 5226.004883], [68.048111, 4574.138672], [81.070518, 5827.103027], [92.548988, 12830.172852], [92.554947, 11300.259766], [93.13588, 5224.209473], [95.086128, 7299.560059], [98.417709, 5899.389648], [105.070183, 15602.96875], [107.085869, 12013.677734], [118.065292, 16501.367188], [119.085922, 6757.518066], [131.084702, 13187.363281], [132.080688, 46056.839844], [133.101471, 8188.229004], [135.116653, 6184.793457], [141.233337, 5761.662109], [143.085464, 9169.103516], [144.080673, 17396.369141], [145.101181, 37940.390625], [146.059952, 93625.765625], [147.116455, 29991.287109], [155.084839, 7353.313477], [157.101212, 12769.617188], [159.091248, 7768.363281], [159.116791, 25531.568359], [161.132553, 6680.477539], [169.102081, 6419.173828], [170.060379, 6838.576172], [171.116714, 7773.744629], [173.131821, 27066.185547], [185.132874, 7149.719727], [187.147873, 7607.464844], [188.052979, 9824.792969], [188.070389, 261135.578125], [199.147263, 6888.101562], [205.09697, 53824.300781], [239.179581, 8817.208008], [253.195389, 12269.175781], [255.210266, 44835.679688], [271.205475, 7276.190918], [273.2229, 8414.78418], [406.259705, 18000.59375], [424.26889, 19930.007812], [515.060242, 6513.732422], [555.342041, 258724.375]], "ms2_explained_intensity": 0.7219}, {"metadata": {"COMPOUND_NAME": "Tryptophan_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "555.345000", "EXACTMASS": "554.336", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O", "INCHI": "InChI=1S/C32H46N2O6/c1-30-11-9-20(36)14-19(30)7-8-22-23-10-12-32(40,31(23,2)15-26(37)28(22)30)27(17-35)34-25(29(38)39)13-18-16-33-24-6-4-3-5-21(18)24/h3-6,16,19-20,22-23,25-28,33-37,40H,7-15,17H2,1-2H3,(H,38,39)/t19?,20?,22-,23-,25?,26?,27?,28+,30-,31-,32-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426846", "EXTRACTSCAN": "1460", "SCANS": "349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "349", "FORMULA": "C32H46N2O6", "INCHIAUX": "WJPVKUVGEXPERP-VJRFKFGASA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-0920070000-860b77f09100d2adc3b6"}, "peaks": [[79.540169, 5211.963379], [81.070183, 7935.641113], [91.054901, 7943.625488], [92.548973, 12989.467773], [92.554916, 10483.327148], [93.070053, 8081.469727], [95.085938, 7928.372559], [95.298866, 5049.17334], [103.834267, 5455.143555], [105.070236, 14765.967773], [109.101509, 8270.436523], [118.065002, 8948.206055], [119.085892, 8543.163086], [121.101219, 11599.770508], [131.085785, 18036.464844], [132.080719, 52238.898438], [133.101151, 13482.516602], [135.11673, 9907.106445], [143.085602, 9439.885742], [144.081039, 12652.621094], [145.101196, 30122.763672], [146.059753, 59307.972656], [147.116791, 39575.488281], [155.086472, 5606.287598], [157.101227, 13363.385742], [159.091949, 7448.237305], [159.116669, 37334.742188], [159.672028, 5764.813477], [161.133224, 12344.275391], [162.406967, 6106.578125], [169.101303, 10991.166016], [171.11647, 10774.160156], [173.132751, 36986.289062], [185.132553, 6435.342285], [187.11235, 6218.87207], [188.070328, 179617.625], [188.653305, 5580.441406], [197.625793, 5773.999512], [199.148529, 12991.149414], [205.097321, 37385.875], [253.195831, 6241.994141], [255.210297, 108369.773438], [255.907257, 6469.906738], [268.773346, 6240.930664], [273.219482, 16355.788086], [279.211456, 11867.936523], [297.221191, 19414.480469], [315.231964, 10367.829102], [359.477509, 6460.862305], [424.267609, 56408.710938], [538.311279, 7070.179199], [555.342102, 484891.46875], [555.43042, 14673.563477], [556.344543, 18880.279297], [650.964539, 6108.103027], [718.125305, 10026.837891]], "ms2_explained_intensity": 0.6047}, {"metadata": {"COMPOUND_NAME": "Tyrosine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "532.327000", "EXACTMASS": "531.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1ccc(O)cc1)C(=O)O", "INCHI": "InChI=1S/C30H45NO7/c1-28-11-9-20(34)14-18(28)5-8-21-22-10-12-30(38,29(22,2)15-24(35)26(21)28)25(16-32)31-23(27(36)37)13-17-3-6-19(33)7-4-17/h3-4,6-7,18,20-26,31-35,38H,5,8-16H2,1-2H3,(H,36,37)/t18?,20?,21-,22-,23?,24?,25?,26+,28-,29-,30-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426847", "EXTRACTSCAN": "1461", "SCANS": "350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "350", "FORMULA": "C30H45NO7", "INCHIAUX": "PODMALMNSUUHSE-JXTDWEEPSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01q9-2910040000-62e41d475f351dbf0aa9"}, "peaks": [[57.146118, 5892.711914], [62.883259, 5052.099609], [65.391281, 4600.562988], [83.349869, 5003.966309], [84.081253, 19412.433594], [91.055077, 6804.001953], [91.811897, 5023.172363], [92.551903, 47107.855469], [105.07032, 16262.876953], [107.085381, 6258.35498], [109.101334, 8422.058594], [119.049217, 10372.332031], [119.085922, 8970.503906], [123.045357, 5514.599121], [131.08551, 10347.875977], [133.101257, 6065.453613], [136.07515, 32603.566406], [143.085449, 6306.034668], [145.101196, 24371.910156], [147.04451, 6866.955078], [147.116943, 42597.902344], [149.132095, 9354.959961], [157.100861, 13298.621094], [159.116501, 22014.228516], [161.131607, 7678.116699], [165.054443, 41308.59375], [169.100922, 9199.118164], [170.548294, 5929.359375], [173.132614, 26374.798828], [182.080994, 74077.6875], [185.13295, 8840.213867], [253.520798, 6031.346191], [255.210602, 54738.140625], [297.221741, 12292.03125], [330.916107, 6657.112305], [431.7211, 5985.525391], [454.295197, 8301.177734], [496.306335, 7816.680664], [500.298767, 26877.582031], [514.316467, 88377.921875], [529.006104, 6097.23877], [532.326172, 67939.367188]], "ms2_explained_intensity": 0.777}, {"metadata": {"COMPOUND_NAME": "Tyrosine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "532.327000", "EXACTMASS": "531.32", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1ccc(O)cc1)C(=O)O", "INCHI": "InChI=1S/C30H45NO7/c1-28-11-9-20(34)14-18(28)5-8-21-22-10-12-30(38,29(22,2)15-24(35)26(21)28)25(16-32)31-23(27(36)37)13-17-3-6-19(33)7-4-17/h3-4,6-7,18,20-26,31-35,38H,5,8-16H2,1-2H3,(H,36,37)/t18?,20?,21-,22-,23?,24?,25?,26+,28-,29-,30-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426848", "EXTRACTSCAN": "1462", "SCANS": "351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "351", "FORMULA": "C30H45NO7", "INCHIAUX": "PODMALMNSUUHSE-JXTDWEEPSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-1910030000-3943ca3c58ad081115c4"}, "peaks": [[59.146889, 6862.680176], [59.20715, 4422.59375], [66.7547, 5554.032227], [71.454437, 5043.280762], [82.435272, 4451.010742], [83.086403, 4413.88916], [92.550148, 26908.699219], [93.070992, 8103.490723], [95.085777, 8029.163574], [105.070473, 6193.015137], [107.085609, 6014.608887], [119.049561, 7973.873047], [119.085579, 6496.224609], [121.101044, 5718.769531], [123.044151, 18203.072266], [131.085007, 11522.699219], [133.101517, 6340.538086], [136.075546, 39279.78125], [138.573196, 6093.272949], [143.085007, 5235.755859], [145.100937, 21127.099609], [147.043594, 11956.463867], [147.116638, 31965.115234], [157.10112, 11832.482422], [159.11673, 20748.060547], [161.132996, 8253.228516], [165.054459, 44600.085938], [169.100403, 9287.418945], [173.132492, 17315.152344], [175.147476, 5802.480469], [177.126266, 5850.896484], [178.369461, 6420.015137], [182.081009, 60424.484375], [185.132217, 8570.630859], [190.727066, 5433.281738], [199.148697, 6807.621582], [221.829666, 5318.565918], [237.162537, 7700.059082], [255.210815, 47200.679688], [266.308014, 5851.740234], [273.222168, 7126.57666], [279.211975, 9574.541992], [502.304596, 7150.837402], [508.409241, 6130.327637], [514.313293, 12198.894531], [529.538757, 7418.01123], [532.325256, 113491.757812], [545.643066, 7137.625]], "ms2_explained_intensity": 0.6652}, {"metadata": {"COMPOUND_NAME": "Isoleucine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.347000", "EXACTMASS": "481.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C27H47NO6/c1-5-15(2)23(24(32)33)28-21(14-29)27(34)11-9-19-18-7-6-16-12-17(30)8-10-25(16,3)22(18)20(31)13-26(19,27)4/h15-23,28-31,34H,5-14H2,1-4H3,(H,32,33)/t15-,16?,17?,18-,19-,20?,21?,22+,23-,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426849", "EXTRACTSCAN": "1463", "SCANS": "352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "352", "FORMULA": "C27H47NO6", "INCHIAUX": "RBOMJBYOFAMEST-IKLZTRPFSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-3920400000-7d745d8213fc3ad9cb2a"}, "peaks": [[53.074921, 4441.344727], [53.59404, 28439.773438], [67.048737, 5368.798828], [67.054893, 7015.156738], [69.070374, 8227.804688], [71.239227, 4692.259766], [79.054817, 9229.990234], [81.070534, 23163.646484], [86.096992, 196000.734375], [91.054916, 8451.347656], [92.548119, 10460.441406], [92.554367, 25559.357422], [93.070282, 24599.630859], [93.24511, 5192.580078], [95.085922, 23601.544922], [104.628403, 5294.759766], [105.070374, 26244.355469], [105.16655, 5894.06543], [107.085747, 21699.792969], [109.101387, 16959.695312], [117.069939, 9346.881836], [119.085854, 30878.365234], [121.101357, 23122.371094], [129.070007, 10606.950195], [131.085449, 39130.398438], [132.101913, 206752.90625], [132.112122, 8665.106445], [133.100739, 27753.482422], [135.080765, 5117.693359], [135.116943, 22027.013672], [141.069748, 7129.992188], [142.078018, 6400.989746], [143.085312, 18318.755859], [145.10112, 75403.023438], [147.11673, 105639.179688], [149.132416, 17304.652344], [155.085541, 8455.40625], [157.100677, 30411.347656], [159.116821, 89208.34375], [161.132477, 24975.783203], [169.101242, 24748.529297], [171.116409, 31865.019531], [173.132065, 68110.804688], [175.147949, 7615.706055], [181.099838, 5416.505859], [183.116684, 8334.967773], [185.132538, 25336.685547], [186.14241, 5977.083984], [187.111374, 8782.1875], [187.147827, 14017.245117], [189.164551, 6304.909668], [197.132187, 21331.890625], [199.147903, 20855.074219], [204.416824, 5984.598633], [213.163605, 11459.444336], [215.144257, 6000.743164], [227.179245, 9586.141602], [239.179245, 12824.78418], [251.178574, 7228.133789], [253.19519, 14055.508789], [255.210419, 194096.9375], [273.220612, 23273.121094], [279.210663, 19438.123047], [297.220703, 26078.095703], [315.232147, 18869.242188], [406.247192, 5980.513672], [482.346649, 570411.0], [483.349487, 14055.892578]], "ms2_explained_intensity": 0.71}, {"metadata": {"COMPOUND_NAME": "Isoleucine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.347000", "EXACTMASS": "481.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C27H47NO6/c1-5-15(2)23(24(32)33)28-21(14-29)27(34)11-9-19-18-7-6-16-12-17(30)8-10-25(16,3)22(18)20(31)13-26(19,27)4/h15-23,28-31,34H,5-14H2,1-4H3,(H,32,33)/t15-,16?,17?,18-,19-,20?,21?,22+,23-,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426850", "EXTRACTSCAN": "1464", "SCANS": "353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "353", "FORMULA": "C27H47NO6", "INCHIAUX": "RBOMJBYOFAMEST-IKLZTRPFSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-06si-2930400000-fe0bb9ab69b5dcab4f97"}, "peaks": [[51.081841, 12520.109375], [51.59285, 89911.03125], [53.594009, 99965.53125], [55.055321, 15628.224609], [57.02235, 13012.124023], [67.054893, 45818.410156], [69.070457, 53976.84375], [69.489304, 15926.830078], [79.054878, 59654.21875], [81.070618, 127048.382812], [83.085983, 58623.371094], [86.096992, 788329.75], [86.102257, 38287.210938], [91.054733, 90687.242188], [92.55265, 127712.195312], [93.070503, 110491.34375], [95.086021, 164625.078125], [97.064857, 14538.391602], [97.10083, 14775.098633], [100.582237, 15720.484375], [105.070229, 231548.984375], [107.080421, 15688.931641], [107.086067, 163290.421875], [109.06488, 21858.427734], [109.10141, 116319.242188], [117.070183, 85570.03125], [118.783974, 15492.650391], [119.085747, 200052.46875], [121.101212, 138404.125], [123.080399, 28015.601562], [128.062454, 21102.144531], [129.069839, 82176.09375], [129.938293, 17923.328125], [131.085632, 220523.6875], [132.094254, 31745.142578], [132.101868, 1155767.75], [132.112091, 40511.746094], [133.100998, 185176.328125], [135.11676, 149312.234375], [135.309753, 18136.8125], [136.560333, 15434.523438], [137.095535, 17253.005859], [141.070175, 26815.666016], [143.085464, 129143.242188], [145.101135, 460917.125], [147.081619, 18301.644531], [147.104675, 21344.560547], [147.107773, 14744.327148], [147.116653, 744728.5], [149.095566, 27357.386719], [149.132233, 97781.609375], [155.085251, 62348.078125], [156.093353, 25260.429688], [157.101044, 223242.140625], [159.116699, 525203.1875], [159.129486, 32404.630859], [161.096115, 35663.113281], [161.132034, 176080.203125], [163.111404, 45525.871094], [163.147888, 29221.177734], [167.08638, 16665.482422], [168.093231, 21476.818359], [169.101135, 158468.171875], [171.116455, 174191.703125], [171.811768, 16630.529297], [172.12471, 19879.398438], [173.132309, 479425.0625], [173.147125, 22055.525391], [175.111832, 21304.642578], [175.148483, 30232.251953], [177.127426, 52496.183594], [180.222382, 16885.535156], [181.100235, 19202.449219], [183.116852, 51846.871094], [185.132217, 189152.8125], [186.139862, 21863.888672], [187.111374, 52501.539062], [187.148087, 116023.335938], [189.126877, 50849.058594], [193.122009, 20222.197266], [195.117188, 31074.439453], [197.131943, 128899.773438], [199.148087, 142928.609375], [201.162964, 27113.210938], [205.122742, 24748.888672], [209.132294, 28685.613281], [211.148132, 57038.390625], [213.163651, 141165.609375], [215.143265, 49653.25], [223.148422, 53908.015625], [225.163559, 38212.183594], [227.179184, 54485.945312], [229.195038, 44670.054688], [230.72464, 16646.021484], [233.153351, 22764.224609], [237.163574, 63490.011719], [239.179428, 91027.898438], [241.196564, 20481.736328], [251.178635, 26304.986328], [253.194824, 71539.859375], [255.188019, 13536.850586], [255.210327, 1164569.75], [267.21051, 99405.539062], [269.225983, 19548.945312], [271.203827, 26471.308594], [273.220978, 115570.351562], [279.210388, 149358.578125], [285.221375, 39552.359375], [297.2211, 225841.46875], [315.231018, 130034.648438], [333.240784, 22451.121094], [398.308716, 84210.617188], [404.313599, 145545.0], [416.313171, 40632.679688], [418.331635, 98229.375], [428.314453, 57754.277344], [436.344788, 22803.556641], [446.325989, 73339.484375], [464.33667, 1738643.625], [464.405975, 34817.808594], [465.33847, 29938.011719], [482.346832, 1892498.375], [483.348389, 39061.273438]], "ms2_explained_intensity": 0.8382}, {"metadata": {"COMPOUND_NAME": "5-ASA_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "504.295000", "EXACTMASS": "503.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)Nc1cc(C(=O)O)ccc1O", "INCHI": "InChI=1S/C28H41NO7/c1-26-9-7-17(31)12-16(26)4-5-18-19-8-10-28(36,27(19,2)13-22(33)24(18)26)23(14-30)29-20-11-15(25(34)35)3-6-21(20)32/h3,6,11,16-19,22-24,29-33,36H,4-5,7-10,12-14H2,1-2H3,(H,34,35)/t16?,17?,18-,19-,22?,23?,24+,26-,27-,28-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426851", "EXTRACTSCAN": "1465", "SCANS": "354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "354", "FORMULA": "C28H41NO7", "INCHIAUX": "FKVLXDRIVJMJKY-ZOYOVWKSSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O]", "SPLASH": "splash10-0pba-1950010000-5ee132e1b485fb7a95a9"}, "peaks": [[51.7985, 216666.078125], [52.83926, 266824.40625], [56.032581, 821519.5625], [57.105949, 328513.15625], [62.39777, 283315.6875], [63.130699, 287952.0], [67.055008, 743535.5625], [68.16761, 306141.34375], [69.070358, 628925.4375], [75.582909, 326446.25], [79.054947, 1021229.75], [81.070511, 2618070.25], [82.597031, 368066.25], [83.086197, 809373.8125], [84.497673, 319823.53125], [91.054939, 1040404.625], [92.550629, 1528630.5], [93.070374, 2420898.5], [95.085999, 3149182.0], [105.070213, 3759756.25], [107.085831, 2796173.0], [109.101418, 2110873.0], [117.07016, 1618022.125], [117.853683, 377247.21875], [119.085541, 3693058.25], [121.101433, 3717761.0], [123.116943, 660270.125], [129.0616, 327061.5625], [129.07019, 1369577.25], [131.085327, 4384045.0], [133.100998, 3827022.5], [135.116638, 3749793.5], [136.039246, 4927290.0], [143.085068, 1840953.625], [143.944305, 344776.6875], [145.089523, 648677.4375], [145.10112, 11098230.0], [147.080765, 443170.1875], [147.116714, 15703351.0], [149.132034, 2610188.5], [154.049713, 17803856.0], [155.085495, 1142078.875], [156.09375, 387964.3125], [157.101288, 4809845.5], [159.116714, 11431365.0], [159.129471, 734017.4375], [161.096069, 918581.125], [161.132294, 4107458.0], [163.111542, 874239.6875], [163.14856, 473175.03125], [169.101273, 3304106.0], [171.116501, 4629665.5], [172.124664, 773191.9375], [173.094772, 446236.28125], [173.132263, 9512044.0], [175.111877, 697280.875], [175.148438, 1301574.0], [177.127365, 1372356.875], [183.116653, 1214278.375], [185.132187, 3078013.0], [186.140442, 495795.78125], [187.111984, 1383267.875], [187.147644, 2353956.75], [189.127396, 1560449.125], [189.164886, 367392.8125], [195.11647, 997624.6875], [197.132065, 2686257.0], [199.147583, 3500895.5], [201.164291, 585598.375], [203.142776, 548270.75], [205.121552, 449029.03125], [207.138794, 372703.0625], [209.133362, 765758.8125], [211.148193, 1404267.5], [213.163864, 2034967.125], [215.144562, 548287.1875], [215.179565, 471120.5], [223.148544, 1222777.0], [225.164413, 948924.9375], [227.180038, 2137981.0], [229.194855, 1354663.75], [233.153885, 378574.59375], [237.164108, 848573.25], [239.177673, 2313364.75], [243.173233, 643742.4375], [251.179245, 809824.8125], [253.194595, 2730956.0], [255.1884, 702311.8125], [255.210327, 44035780.0], [256.213898, 1581845.375], [267.210846, 2075272.625], [269.226379, 1492651.25], [271.204559, 693132.375], [273.220886, 7110112.5], [279.210388, 6342049.5], [285.22171, 1209749.875], [297.220795, 10498986.0], [298.224915, 711548.8125], [315.231445, 9734809.0], [316.235352, 390459.625], [317.139374, 346523.1875], [333.241882, 1662509.75], [504.294922, 17651026.0], [504.370697, 689360.6875], [505.298248, 1646888.75], [508.628204, 431442.21875]], "ms2_explained_intensity": 0.8952}, {"metadata": {"COMPOUND_NAME": "5-ASA_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "504.295000", "EXACTMASS": "503.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)Nc1cc(C(=O)O)ccc1O", "INCHI": "InChI=1S/C28H41NO7/c1-26-9-7-17(31)12-16(26)4-5-18-19-8-10-28(36,27(19,2)13-22(33)24(18)26)23(14-30)29-20-11-15(25(34)35)3-6-21(20)32/h3,6,11,16-19,22-24,29-33,36H,4-5,7-10,12-14H2,1-2H3,(H,34,35)/t16?,17?,18-,19-,22?,23?,24+,26-,27-,28-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426852", "EXTRACTSCAN": "1466", "SCANS": "355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "355", "FORMULA": "C28H41NO7", "INCHIAUX": "FKVLXDRIVJMJKY-ZOYOVWKSSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O]", "SPLASH": "splash10-0pba-0940000000-737acaf631f80d405a45"}, "peaks": [[51.319618, 83412.65625], [55.796539, 77704.023438], [56.032551, 212732.46875], [58.691132, 86412.179688], [61.58604, 83696.273438], [67.054932, 155494.203125], [79.054909, 300371.9375], [81.070572, 619683.1875], [82.065269, 83142.429688], [83.086128, 331988.25], [85.997124, 82941.554688], [91.054703, 524422.75], [92.550171, 548814.5625], [93.070374, 592014.625], [95.086037, 902715.8125], [100.051857, 102057.679688], [105.070297, 1295375.375], [107.085907, 1033860.25], [108.044662, 171326.65625], [109.10154, 503742.40625], [116.742012, 93380.625], [117.07003, 407470.46875], [119.085854, 1030879.8125], [121.101433, 817360.9375], [121.286957, 90311.84375], [123.080673, 159512.359375], [128.062668, 132936.4375], [129.069931, 599034.0625], [130.077591, 116659.539062], [131.085495, 1422206.5], [133.101166, 1036919.6875], [135.117081, 868735.9375], [136.039276, 3351746.5], [137.132797, 150082.203125], [141.070328, 120322.34375], [143.085953, 692338.75], [144.09259, 133789.125], [145.101166, 3125177.5], [147.079849, 132133.71875], [147.116745, 4812765.0], [147.128784, 130331.625], [149.0961, 132151.703125], [149.132797, 528797.375], [154.039703, 116721.085938], [154.049744, 9285677.0], [155.085175, 429856.375], [157.101212, 1358423.375], [159.1035, 205093.34375], [159.11676, 3957039.25], [161.096359, 164322.09375], [161.132004, 1205134.25], [163.111374, 160219.28125], [167.085648, 157404.40625], [169.101212, 895509.3125], [171.116714, 1063765.125], [172.124771, 115883.789062], [173.095749, 127382.546875], [173.132324, 2963969.5], [173.147095, 108924.398438], [175.111984, 174537.78125], [175.147537, 527354.5625], [177.127518, 153247.703125], [181.100708, 154561.765625], [183.11673, 431962.53125], [185.132858, 861195.25], [186.140564, 197712.828125], [187.111649, 465688.21875], [187.147675, 580085.125], [189.127411, 261076.890625], [189.163452, 146450.21875], [195.117645, 206596.421875], [197.132431, 575180.6875], [199.148376, 832286.375], [200.200943, 100450.617188], [201.163666, 292100.6875], [203.143433, 114962.039062], [205.158005, 123598.875], [209.132736, 305085.90625], [211.14798, 527383.5], [213.163956, 533381.125], [215.143082, 354698.90625], [215.179703, 144029.703125], [217.159607, 105264.632812], [223.148376, 465060.8125], [225.163513, 214734.21875], [227.180313, 564207.0625], [229.195145, 320918.0625], [233.153458, 118080.515625], [237.163284, 299124.1875], [239.179428, 714826.6875], [241.158325, 204026.65625], [241.195694, 116940.5], [251.179642, 138803.859375], [253.194733, 922958.9375], [254.200806, 235915.265625], [255.210419, 11943341.0], [256.214203, 197578.640625], [267.210571, 688246.1875], [269.225586, 361330.1875], [271.206085, 146027.5], [273.221283, 1757009.25], [279.210602, 1878192.75], [279.240326, 176086.546875], [285.221283, 411323.5625], [297.220764, 3604470.75], [315.231476, 2610650.0], [333.241852, 533725.0625], [339.991028, 111070.664062], [504.294861, 4779274.0], [504.371735, 158434.984375]], "ms2_explained_intensity": 0.922}, {"metadata": {"COMPOUND_NAME": "Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.364000", "EXACTMASS": "524.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCNC(=N)N)C(=O)O", "INCHI": "InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31-19(23(35)36)4-3-11-30-24(28)29/h15-22,31-34,37H,3-14H2,1-2H3,(H,35,36)(H4,28,29,30)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426853", "EXTRACTSCAN": "1467", "SCANS": "356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "356", "INCHIAUX": "CVGOAPXQTXOYED-YUJNEIPJSA-N", "FORMULA": "C27H48N4O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-3800290000-6366a1fb39fc91939cbd"}, "peaks": [[58.373699, 47470.617188], [59.38224, 5084.928223], [60.056339, 20913.6875], [65.675499, 5335.781738], [70.062248, 10081.623047], [70.065887, 147525.0], [72.081512, 51931.273438], [75.986649, 5250.853027], [80.248718, 4897.821289], [81.070633, 6963.023438], [92.548286, 13567.461914], [92.554413, 22636.376953], [95.085663, 7298.90332], [97.076439, 25651.53125], [105.070038, 12734.962891], [107.08577, 7834.387695], [109.101257, 7346.806641], [112.087288, 71379.484375], [114.102829, 154995.234375], [115.01825, 5622.612793], [116.070847, 136486.78125], [119.085289, 13908.884766], [121.100899, 6455.898438], [129.069351, 7063.085449], [130.097443, 79358.226562], [131.085556, 17292.183594], [131.377106, 5922.539062], [133.101028, 7583.336914], [145.101074, 25544.3125], [147.11644, 43745.742188], [157.100601, 13991.382812], [158.092361, 172642.40625], [159.116547, 36274.515625], [161.13269, 8375.143555], [173.132294, 31297.324219], [175.119171, 38082.015625], [187.148224, 7267.671387], [201.697632, 8903.212891], [255.210693, 54306.039062], [273.220551, 8055.981445], [297.223236, 7992.604004], [336.979706, 6257.580078], [404.315582, 7434.513672], [422.32666, 45531.5], [448.304779, 22870.390625], [463.363922, 9532.907227], [466.316162, 101556.03125], [479.362549, 8774.611328], [481.373627, 21998.359375], [507.350861, 56020.417969], [525.363953, 890062.6875], [526.367249, 19358.783203]], "ms2_explained_intensity": 0.5072}, {"metadata": {"COMPOUND_NAME": "Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "525.364000", "EXACTMASS": "524.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCNC(=N)N)C(=O)O", "INCHI": "InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31-19(23(35)36)4-3-11-30-24(28)29/h15-22,31-34,37H,3-14H2,1-2H3,(H,35,36)(H4,28,29,30)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426854", "EXTRACTSCAN": "1468", "SCANS": "357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "357", "INCHIAUX": "CVGOAPXQTXOYED-YUJNEIPJSA-N", "FORMULA": "C27H48N4O6", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-3910270000-9175de0bb1923a385aba"}, "peaks": [[51.812611, 6632.492188], [58.37059, 10045.612305], [58.373711, 34136.226562], [60.056469, 9107.956055], [70.065887, 89539.695312], [72.081337, 29455.347656], [81.070328, 7614.068359], [92.551361, 28297.890625], [93.070267, 9254.115234], [95.085938, 10394.486328], [97.076492, 12101.536133], [103.60598, 5479.297363], [105.07029, 8795.500977], [107.085991, 7166.944824], [112.087044, 42372.472656], [114.102867, 88756.789062], [115.08709, 7902.890625], [116.070862, 85905.171875], [119.085693, 16297.146484], [119.463478, 4991.062012], [121.101517, 13179.241211], [125.499298, 5170.216309], [129.070038, 6764.428223], [130.097473, 41326.710938], [131.085571, 15537.557617], [135.116348, 5789.753906], [140.080994, 6853.338867], [142.046646, 4885.373047], [143.086105, 7234.316895], [145.101028, 35483.636719], [147.116638, 38088.226562], [149.132141, 9431.114258], [157.10173, 12643.332031], [158.092484, 111328.835938], [158.104919, 11128.692383], [159.116898, 38960.078125], [161.132248, 11310.349609], [169.102081, 6437.15332], [171.117172, 10323.546875], [173.132599, 40700.6875], [185.132782, 10887.355469], [187.148422, 9661.920898], [211.147034, 12470.976562], [213.164047, 8623.780273], [225.616287, 6600.656738], [244.332947, 7493.59668], [255.210907, 53487.511719], [357.693665, 5931.84082], [422.327576, 43173.679688], [466.315155, 151200.8125], [507.352966, 6463.812988], [525.364014, 610133.875], [526.367798, 16474.853516]], "ms2_explained_intensity": 0.5576}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.289000", "EXACTMASS": "483.283", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(=O)O)C(=O)O", "INCHI": "InChI=1S/C25H41NO8/c1-23-7-5-14(28)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(29)21(15)23)19(12-27)26-17(22(32)33)10-20(30)31/h13-19,21,26-29,34H,3-12H2,1-2H3,(H,30,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426855", "EXTRACTSCAN": "1469", "SCANS": "358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "358", "FORMULA": "C25H41NO8", "INCHIAUX": "SNBAQFDHHRHUTP-FGMROQIOSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0apj-1940300000-c9ed158944387a0fe7e3"}, "peaks": [[51.80859, 10401.265625], [53.845329, 4562.089844], [54.60582, 4789.956543], [67.054947, 6642.959473], [74.024323, 9631.737305], [81.07029, 14209.793945], [83.085953, 7392.336914], [88.039917, 27679.394531], [91.054626, 14246.12207], [92.552597, 35265.398438], [92.88501, 5871.660156], [93.070534, 13043.873047], [95.086029, 17048.802734], [105.070061, 32815.242188], [107.085548, 29841.40625], [108.441681, 5737.033203], [109.101517, 17390.755859], [109.239471, 5196.20166], [114.93885, 5856.111328], [116.03437, 19550.503906], [117.070183, 10267.931641], [119.085808, 17828.375], [121.101089, 20378.841797], [129.069717, 9156.00293], [131.085388, 23808.595703], [133.06041, 15825.521484], [133.101227, 20584.582031], [134.044708, 161627.21875], [135.116547, 19078.626953], [143.08577, 21072.804688], [145.101227, 81735.085938], [147.116699, 95765.21875], [149.132111, 14415.314453], [155.085297, 5922.268555], [157.101288, 32574.775391], [159.116379, 78929.09375], [161.132263, 27600.03125], [169.100327, 26363.408203], [171.116425, 29683.294922], [171.873566, 5287.612305], [173.132248, 67221.59375], [174.347244, 5533.719238], [175.112717, 10828.197266], [177.127899, 8902.178711], [181.102631, 5553.339355], [183.116959, 8931.204102], [185.132751, 22507.087891], [187.111496, 8809.157227], [187.148163, 18817.679688], [189.126801, 9381.569336], [197.132217, 18786.037109], [199.148026, 21294.728516], [211.147263, 9302.149414], [213.164154, 19131.099609], [215.143021, 9206.418945], [223.147949, 9493.639648], [225.161591, 7646.934082], [229.194077, 7641.911133], [234.035675, 8858.373047], [237.16333, 8384.037109], [239.179718, 15116.649414], [253.19455, 11447.916016], [255.183395, 12279.623047], [255.210266, 218619.5625], [256.212646, 10195.786133], [267.209198, 28536.539062], [271.204498, 5762.641113], [273.221283, 24912.033203], [279.209381, 41491.234375], [297.220459, 46636.609375], [315.230957, 24323.820312], [340.261566, 6992.821289], [376.104828, 6745.485352], [400.247833, 28169.253906], [404.250214, 6068.139648], [406.257507, 31165.263672], [418.260864, 10711.952148], [430.26001, 18087.0], [448.270264, 21829.382812], [466.212097, 6657.338379], [466.279266, 219980.65625], [467.28064, 7463.296875], [477.04184, 6958.273438], [484.288177, 35231.769531]], "ms2_explained_intensity": 0.9141}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.288000", "EXACTMASS": "483.283", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(=O)O)C(=O)O", "INCHI": "InChI=1S/C25H41NO8/c1-23-7-5-14(28)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(29)21(15)23)19(12-27)26-17(22(32)33)10-20(30)31/h13-19,21,26-29,34H,3-12H2,1-2H3,(H,30,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426856", "EXTRACTSCAN": "1470", "SCANS": "359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "359", "FORMULA": "C25H41NO8", "INCHIAUX": "SNBAQFDHHRHUTP-FGMROQIOSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-1940500000-3a63e8f5b0ba38b53c93"}, "peaks": [[74.024246, 16109.382812], [81.070511, 17136.648438], [82.487061, 4518.490234], [87.055962, 33855.515625], [88.03978, 21133.59375], [88.059387, 5320.509766], [89.175339, 4904.763672], [91.054703, 12107.25293], [92.550117, 19555.386719], [92.957367, 5154.01416], [93.070343, 17903.792969], [94.72554, 4868.150391], [95.08596, 16633.912109], [101.489433, 5495.033691], [105.070297, 22892.123047], [107.085747, 24143.0625], [108.747177, 4963.566406], [109.232521, 5714.639648], [116.034409, 25511.037109], [119.085716, 24284.083984], [121.101303, 28348.140625], [129.070145, 11316.023438], [131.085342, 27986.972656], [133.060715, 225395.578125], [133.101212, 24857.474609], [134.044739, 105924.671875], [134.06456, 40377.703125], [134.105148, 5754.90625], [135.11676, 28501.160156], [143.085587, 18116.628906], [145.101059, 69976.585938], [146.10463, 22174.361328], [147.11676, 130633.148438], [148.119888, 32122.390625], [149.132568, 15606.492188], [155.085098, 5149.333496], [157.101196, 21333.416016], [158.104935, 10287.587891], [159.116623, 75348.578125], [160.120056, 20065.337891], [161.132629, 36872.160156], [169.101364, 15560.628906], [171.116852, 17256.818359], [173.132172, 68538.6875], [174.135757, 23690.085938], [175.148056, 12400.59082], [177.127304, 11341.424805], [181.101501, 6346.65625], [183.116745, 12092.091797], [185.132645, 21166.824219], [186.137161, 10740.391602], [187.112335, 10067.939453], [187.148132, 19410.037109], [189.127518, 8406.541992], [191.944229, 5736.427734], [197.132629, 15708.751953], [198.136658, 7803.905273], [199.148621, 22362.083984], [209.132599, 6364.373535], [211.147552, 10423.242188], [213.163757, 20546.068359], [214.167007, 8839.683594], [215.143219, 6382.803223], [223.148254, 8432.90332], [224.796158, 6814.683594], [225.162704, 6030.213867], [229.19519, 6922.79248], [233.344421, 6558.92041], [239.178589, 14977.509766], [253.195389, 21156.460938], [254.200378, 16696.513672], [255.210312, 234831.453125], [256.213654, 116655.21875], [268.21402, 10223.795898], [269.22641, 7711.192383], [271.205078, 6990.353516], [273.220642, 31417.804688], [274.2229, 8996.697266], [279.209778, 32644.939453], [280.214844, 15265.604492], [297.221039, 47004.921875], [298.223633, 8692.128906], [315.231598, 33245.25], [316.235901, 16289.635742], [324.239716, 6526.503906], [333.239502, 6797.486328], [346.68866, 5400.265137], [348.108063, 6173.734863], [407.259033, 8428.796875], [449.308105, 7039.056641], [452.575104, 6698.608398], [466.295013, 162613.53125], [484.302734, 705208.125], [485.306946, 9134.039062]], "ms2_explained_intensity": 0.493}, {"metadata": {"COMPOUND_NAME": "Methionine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.304000", "EXACTMASS": "499.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C26H45NO6S/c1-24-9-6-16(29)12-15(24)4-5-17-18-7-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-19(23(31)32)8-11-34-3/h15-22,27-30,33H,4-14H2,1-3H3,(H,31,32)/t15?,16?,17-,18-,19-,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426857", "EXTRACTSCAN": "1471", "SCANS": "360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "360", "FORMULA": "C26H45NO6S", "INCHIAUX": "WSNFEZXYTHQVPL-ZNXUSQDRSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-1930150000-4221a31ef5ce0ddaef97"}, "peaks": [[70.464706, 5793.994629], [79.054848, 12466.577148], [81.070534, 29857.558594], [83.086113, 12463.273438], [90.037697, 87647.710938], [91.054817, 22785.904297], [92.55378, 27888.404297], [93.070152, 28860.396484], [95.085999, 52851.699219], [100.022087, 31413.896484], [105.070099, 50069.863281], [107.085922, 51987.140625], [108.044746, 9027.503906], [109.101433, 32875.328125], [117.070152, 7894.035156], [118.03241, 51651.5625], [119.085808, 38631.460938], [121.10157, 48615.78125], [123.080322, 10857.698242], [123.117264, 10148.651367], [129.070236, 25155.810547], [131.08522, 50293.390625], [132.047531, 71256.554688], [133.101059, 51125.921875], [135.080429, 7961.884277], [135.116638, 32905.019531], [137.096375, 7578.345703], [141.070358, 6502.522949], [142.078339, 7863.389648], [143.085464, 44312.199219], [145.101105, 133104.421875], [147.080994, 15078.966797], [147.116714, 223241.46875], [149.095993, 7023.833008], [149.132507, 40512.59375], [150.047241, 6261.811035], [150.058243, 296445.78125], [151.718994, 6504.580078], [152.034225, 47728.9375], [154.049683, 9317.227539], [155.085434, 16785.662109], [157.101013, 69389.960938], [159.116608, 144003.84375], [161.0961, 13576.667969], [161.131973, 54297.714844], [161.14325, 6630.175781], [163.111923, 11839.727539], [166.050797, 6414.588379], [169.100906, 43230.03125], [171.116409, 50177.964844], [172.124268, 9007.763672], [173.132217, 136789.015625], [175.111679, 17081.798828], [175.14827, 7762.990234], [177.12767, 14371.524414], [183.117538, 23338.240234], [185.096466, 7266.877441], [185.132446, 49863.703125], [186.141144, 7640.71582], [187.112076, 23518.738281], [187.1483, 35757.011719], [189.128342, 6514.689453], [195.117126, 15185.109375], [196.060776, 10844.064453], [197.132278, 45054.484375], [199.147781, 50066.78125], [201.128174, 8852.24707], [201.163101, 16796.869141], [203.1436, 13744.412109], [209.133072, 14624.37207], [211.148636, 26216.089844], [213.163315, 47136.707031], [215.143341, 11460.387695], [223.149063, 14624.195312], [225.163818, 15475.515625], [227.180237, 19914.685547], [229.195709, 17441.669922], [237.163818, 22035.220703], [239.179794, 31427.679688], [241.158813, 15172.668945], [253.195877, 38058.921875], [254.202896, 10663.577148], [255.1716, 8527.398438], [255.210205, 361991.75], [265.197968, 9628.836914], [267.209991, 33079.238281], [269.226227, 13236.430664], [271.204407, 11174.890625], [273.220184, 52288.503906], [279.210968, 49538.304688], [288.070526, 6254.148926], [295.20752, 8395.336914], [297.220367, 63140.625], [315.231201, 39257.042969], [333.242798, 9085.375977], [416.26358, 13980.332031], [422.273254, 24722.033203], [464.285858, 8334.688477], [482.220184, 9144.030273], [482.238922, 5211.083496], [482.292847, 403663.0], [482.365021, 7811.930664], [483.300873, 8480.810547], [500.304596, 1339226.75], [501.307251, 21911.089844], [628.792053, 7665.931641], [766.264771, 6785.919434], [913.439514, 8062.42334], [1038.192017, 7696.760254]], "ms2_explained_intensity": 0.7306}, {"metadata": {"COMPOUND_NAME": "Methionine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.304000", "EXACTMASS": "499.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C26H45NO6S/c1-24-9-6-16(29)12-15(24)4-5-17-18-7-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-19(23(31)32)8-11-34-3/h15-22,27-30,33H,4-14H2,1-3H3,(H,31,32)/t15?,16?,17-,18-,19-,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426858", "EXTRACTSCAN": "1472", "SCANS": "361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "361", "FORMULA": "C26H45NO6S", "INCHIAUX": "WSNFEZXYTHQVPL-ZNXUSQDRSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-1920040000-4776b9f822fe319e1a2a"}, "peaks": [[50.155609, 15397.097656], [51.88834, 14261.547852], [55.055031, 15456.652344], [55.589142, 179994.421875], [56.050171, 56823.058594], [64.437447, 13963.068359], [67.054733, 47527.933594], [79.054733, 42431.414062], [79.354637, 20332.546875], [81.07048, 132783.765625], [83.086113, 40012.683594], [90.03772, 349501.71875], [91.054703, 90990.015625], [92.553329, 146015.09375], [93.070374, 149205.015625], [95.049782, 15959.517578], [95.086151, 155050.8125], [100.021744, 106510.601562], [102.055542, 22005.078125], [104.053146, 128312.007812], [105.070221, 200951.296875], [107.085861, 162803.78125], [109.101334, 91331.3125], [117.070107, 52480.636719], [118.032494, 128901.671875], [119.085907, 183425.953125], [121.101334, 135514.375], [123.080017, 23601.447266], [123.117073, 25291.482422], [125.072098, 18202.361328], [126.368752, 15852.933594], [127.607452, 17327.828125], [129.070175, 78669.78125], [131.085403, 201367.03125], [132.047775, 165992.84375], [133.031738, 191858.796875], [133.101028, 139279.765625], [135.116821, 170246.0625], [141.069794, 31648.357422], [142.077255, 19836.027344], [143.085434, 124067.28125], [145.101089, 453242.5625], [147.116669, 735102.25], [149.132004, 85648.03125], [150.058258, 1244870.875], [155.085922, 52872.824219], [157.100937, 129295.625], [159.116653, 442029.90625], [161.095901, 19554.925781], [161.132629, 124998.484375], [163.112213, 32012.894531], [169.10083, 114462.40625], [171.116684, 137861.71875], [173.132309, 370661.5625], [175.110992, 18370.507812], [175.148392, 40862.535156], [177.125992, 32202.144531], [181.100037, 25787.976562], [183.116837, 69252.039062], [184.123215, 24603.470703], [185.132736, 133552.984375], [187.111771, 66223.414062], [187.147186, 94333.929688], [189.127213, 31679.546875], [195.116516, 34643.667969], [197.132446, 82243.242188], [199.147736, 99656.804688], [201.162903, 30940.019531], [209.131958, 34564.480469], [211.148361, 59300.601562], [213.163467, 109247.234375], [223.148849, 28515.345703], [225.164337, 30776.9375], [227.179153, 45805.039062], [227.598648, 18648.023438], [229.194946, 46349.488281], [237.164505, 25710.574219], [239.17807, 97666.148438], [251.179611, 28865.628906], [253.19516, 64008.722656], [255.210358, 1073324.25], [267.211456, 47012.945312], [273.221405, 131265.625], [279.209534, 133995.59375], [285.222748, 29168.09375], [297.221191, 153093.0], [315.232025, 124371.664062], [333.240417, 26015.126953], [464.28363, 20232.166016], [482.293823, 142655.484375], [500.226257, 44170.878906], [500.303314, 3339769.75], [500.456116, 25387.509766], [501.307678, 61460.867188]], "ms2_explained_intensity": 0.7256}, {"metadata": {"COMPOUND_NAME": "Methionine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.304000", "EXACTMASS": "499.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C26H45NO6S/c1-24-9-6-16(29)12-15(24)4-5-17-18-7-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-19(23(31)32)8-11-34-3/h15-22,27-30,33H,4-14H2,1-3H3,(H,31,32)/t15?,16?,17-,18-,19-,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426859", "EXTRACTSCAN": "1473", "SCANS": "362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "362", "FORMULA": "C26H45NO6S", "INCHIAUX": "WSNFEZXYTHQVPL-ZNXUSQDRSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-1930070000-c8c03a5e0d699d55d9c9"}, "peaks": [[77.200127, 5555.887695], [79.054626, 11845.731445], [81.070488, 20482.931641], [83.086197, 7892.439941], [90.032188, 10965.972656], [90.03775, 199533.390625], [91.054893, 10191.308594], [92.553642, 22663.792969], [93.070679, 30750.058594], [95.08625, 31823.488281], [100.021973, 57945.886719], [103.072731, 5224.833496], [105.070168, 47883.921875], [107.085823, 25562.96875], [109.084549, 6387.768066], [109.101517, 27202.746094], [117.070053, 15175.671875], [118.032249, 86992.773438], [119.085648, 36851.941406], [121.101601, 29791.666016], [121.706131, 5884.22168], [123.081223, 7686.296875], [128.616104, 5946.471191], [129.070358, 14119.133789], [131.085342, 40773.457031], [132.047791, 110724.570312], [133.032455, 9118.179688], [133.100998, 33533.046875], [135.116867, 27356.578125], [141.070908, 5981.063965], [143.085602, 24029.115234], [145.101181, 110451.296875], [147.079163, 7571.09082], [147.11673, 193119.453125], [149.132675, 22423.914062], [150.048462, 4954.461426], [150.058273, 450678.46875], [155.085892, 16791.566406], [157.100998, 50581.070312], [159.116592, 124379.28125], [161.096436, 10496.904297], [161.132202, 38613.898438], [162.057999, 13886.977539], [165.378998, 5527.854492], [166.049927, 12795.875977], [169.101181, 40238.570312], [171.116562, 33951.832031], [173.132278, 122780.46875], [174.058136, 15483.314453], [175.148407, 17987.835938], [183.11705, 12360.668945], [185.131668, 29291.138672], [187.112106, 17283.402344], [187.148499, 19929.951172], [197.132385, 26416.873047], [199.148453, 26950.433594], [201.164139, 11336.516602], [211.148315, 10406.536133], [213.164154, 22918.660156], [215.143097, 10753.070312], [215.179276, 10313.412109], [223.149872, 14648.696289], [225.163376, 7794.361816], [225.37709, 6034.064941], [227.179337, 19373.775391], [229.193436, 14046.231445], [237.163895, 9693.987305], [239.179565, 21999.5625], [251.179977, 10961.231445], [253.194809, 16950.210938], [254.200897, 6506.87793], [255.186951, 4257.78125], [255.210312, 331271.125], [256.211243, 6733.544922], [267.210999, 10732.115234], [269.226288, 11169.823242], [271.206146, 10853.675781], [273.22052, 38742.703125], [279.210663, 36853.320312], [285.221741, 10514.636719], [297.221252, 51498.28125], [315.231445, 39375.882812], [454.189941, 6189.838867], [482.293671, 34234.175781], [500.303528, 1637151.75], [501.307343, 36609.039062], [869.226501, 7129.415039]], "ms2_explained_intensity": 0.6373}, {"metadata": {"COMPOUND_NAME": "Methionine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "517.330000", "EXACTMASS": "499.297", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O", "INCHI": "InChI=1S/C26H45NO6S/c1-24-9-6-16(29)12-15(24)4-5-17-18-7-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-19(23(31)32)8-11-34-3/h15-22,27-30,33H,4-14H2,1-3H3,(H,31,32)/t15?,16?,17-,18-,19-,20?,21?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426860", "EXTRACTSCAN": "1474", "SCANS": "363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "363", "FORMULA": "C26H45NO6S", "INCHIAUX": "WSNFEZXYTHQVPL-ZNXUSQDRSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][=C][N][C][Branch1][Ring1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-2941600000-9b330f1fd66ee1807542"}, "peaks": [[51.586761, 13394.463867], [53.595081, 4729.428223], [67.055153, 5403.562988], [81.07048, 8667.033203], [84.461533, 4914.789551], [92.550453, 28591.492188], [93.070503, 10636.908203], [95.086258, 8729.477539], [105.07016, 14502.108398], [107.085869, 13162.71875], [109.101227, 6793.580566], [116.967934, 5109.95752], [119.085564, 13414.333984], [121.101227, 16922.650391], [126.021927, 76945.140625], [131.085526, 7696.128906], [133.101151, 17712.162109], [135.116531, 15975.066406], [145.101105, 16258.381836], [147.116501, 21821.484375], [149.132584, 15298.018555], [159.116592, 13407.411133], [161.132462, 21359.677734], [163.111069, 7344.489258], [175.148132, 19779.636719], [177.127136, 9793.134766], [185.131805, 8692.672852], [187.146515, 5898.321289], [189.163849, 9594.543945], [201.163132, 42519.917969], [208.063126, 23838.21875], [211.147598, 6244.047363], [212.396835, 5597.680176], [213.163696, 6957.34375], [215.179916, 31193.951172], [215.197861, 6654.492188], [220.537888, 4970.87207], [229.196335, 8197.285156], [243.691284, 5998.586426], [251.179901, 16308.452148], [257.192352, 5983.877441], [288.126404, 7094.068848], [302.144135, 9618.418945], [321.257202, 18498.470703], [339.268036, 37569.457031], [354.174255, 8353.475586], [464.282501, 248665.109375]], "ms2_explained_intensity": 0.9069}, {"metadata": {"COMPOUND_NAME": "Glutamine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "497.322000", "EXACTMASS": "496.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCC(N)=O)C(=O)O", "INCHI": "InChI=1S/C26H44N2O7/c1-24-9-7-15(30)11-14(24)3-4-16-17-8-10-26(35,25(17,2)12-19(31)22(16)24)20(13-29)28-18(23(33)34)5-6-21(27)32/h14-20,22,28-31,35H,3-13H2,1-2H3,(H2,27,32)(H,33,34)/t14?,15?,16-,17-,18?,19?,20?,22+,24-,25-,26-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426861", "EXTRACTSCAN": "1475", "SCANS": "364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "364", "FORMULA": "C26H44N2O7", "INCHIAUX": "VKDYCQAFBQNZKE-KRSVHKCGSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0032-2910700000-b9edb19cee5f1d03fbcb"}, "peaks": [[53.256538, 5701.567871], [54.594501, 4303.655762], [54.66621, 4308.91748], [59.50993, 3949.05957], [64.345833, 4625.404297], [84.044884, 17591.478516], [92.552032, 22918.326172], [93.717888, 5605.870605], [107.085213, 5928.822754], [115.835541, 4865.59082], [117.412247, 5125.376465], [130.049911, 61779.367188], [145.10083, 9677.401367], [147.076263, 46250.984375], [147.116592, 25874.677734], [157.101105, 5993.895508], [159.116699, 18093.365234], [161.132904, 8834.203125], [161.200378, 5533.827637], [169.101883, 5278.639648], [171.115875, 6135.216797], [173.132401, 13088.12207], [197.680756, 5179.632812], [255.211044, 25789.767578], [378.568817, 5847.197754], [419.290466, 8400.356445], [434.441193, 5788.822754], [479.310699, 96046.414062], [497.321777, 74239.054688]], "ms2_explained_intensity": 0.6919}, {"metadata": {"COMPOUND_NAME": "Serine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.295000", "EXACTMASS": "455.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CO)C(=O)O", "INCHI": "InChI=1S/C24H41NO7/c1-22-7-5-14(28)9-13(22)3-4-15-16-6-8-24(32,23(16,2)10-18(29)20(15)22)19(12-27)25-17(11-26)21(30)31/h13-20,25-29,32H,3-12H2,1-2H3,(H,30,31)/t13?,14?,15-,16-,17?,18?,19?,20+,22-,23-,24-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426862", "EXTRACTSCAN": "1476", "SCANS": "365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "365", "FORMULA": "C24H41NO7", "INCHIAUX": "SVHWLHVIGDKUAT-VHJLUJEPSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-1930400000-bb6c1785fd7b41fbf9ea"}, "peaks": [[50.6992, 12162.985352], [59.404129, 4818.106934], [60.04512, 12624.256836], [64.498322, 4193.655273], [64.846832, 4825.342773], [66.127449, 4259.253418], [71.352661, 4417.212402], [79.054863, 8932.498047], [81.070427, 10956.196289], [92.551613, 22929.400391], [93.070183, 12941.014648], [95.085999, 14353.976562], [105.070198, 15734.922852], [106.050217, 58845.925781], [106.282913, 5006.338867], [107.085564, 14704.824219], [109.101479, 7692.194824], [115.320633, 5599.407227], [116.788277, 5188.394531], [117.070213, 4998.188965], [119.085693, 13767.584961], [121.101418, 16647.511719], [129.069595, 5500.974609], [131.085327, 14137.149414], [132.754196, 4779.364258], [133.101227, 12616.484375], [135.116562, 12369.522461], [143.08519, 8420.216797], [143.443665, 5676.032715], [144.344849, 5926.062012], [145.101028, 45333.570312], [147.116669, 67300.234375], [149.13327, 9344.079102], [155.08519, 8979.628906], [157.101181, 21078.310547], [159.11702, 54281.742188], [161.131897, 14378.970703], [169.101166, 14341.097656], [171.117264, 14832.976562], [173.132065, 45795.191406], [175.149109, 5967.711914], [185.13237, 10566.578125], [187.147446, 6591.599609], [199.148178, 16057.391602], [200.879684, 5367.780273], [211.1474, 7676.139648], [213.162964, 6063.274902], [237.163361, 6678.824707], [239.17807, 5879.06543], [255.210342, 136120.8125], [261.457031, 6148.130859], [273.221497, 16225.299805], [279.210052, 14961.101562], [297.221466, 19651.708984], [315.230988, 21511.394531], [456.2948, 249396.140625], [456.360168, 10369.332031]], "ms2_explained_intensity": 0.6822}, {"metadata": {"COMPOUND_NAME": "Serine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.295000", "EXACTMASS": "455.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CO)C(=O)O", "INCHI": "InChI=1S/C24H41NO7/c1-22-7-5-14(28)9-13(22)3-4-15-16-6-8-24(32,23(16,2)10-18(29)20(15)22)19(12-27)25-17(11-26)21(30)31/h13-20,25-29,32H,3-12H2,1-2H3,(H,30,31)/t13?,14?,15-,16-,17?,18?,19?,20+,22-,23-,24-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426863", "EXTRACTSCAN": "1477", "SCANS": "366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "366", "FORMULA": "C24H41NO7", "INCHIAUX": "SVHWLHVIGDKUAT-VHJLUJEPSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4r-3940800000-d59a1a63680bffc4cc0f"}, "peaks": [[63.798092, 3943.191162], [64.300003, 5123.827148], [73.800621, 4669.692383], [88.040024, 6214.74707], [92.547974, 11482.399414], [92.554337, 17958.621094], [106.050072, 28999.804688], [124.69268, 5230.562012], [145.101028, 18923.861328], [147.116318, 30616.375], [147.529709, 5441.859863], [159.116776, 15880.317383], [162.488312, 5143.869629], [171.116592, 6985.26123], [173.13237, 11219.365234], [185.13269, 5524.407227], [199.149368, 5779.835449], [255.20993, 54121.847656], [279.209015, 10124.991211], [297.221313, 8928.532227], [324.114716, 7007.99707], [415.661011, 5576.706055], [438.284454, 73547.304688], [456.296204, 45489.804688], [560.197449, 8738.996094], [764.879761, 6303.647949], [831.018738, 6153.754883], [927.714783, 6673.311035]], "ms2_explained_intensity": 0.673}, {"metadata": {"COMPOUND_NAME": "Serine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.296000", "EXACTMASS": "455.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CO)C(=O)O", "INCHI": "InChI=1S/C24H41NO7/c1-22-7-5-14(28)9-13(22)3-4-15-16-6-8-24(32,23(16,2)10-18(29)20(15)22)19(12-27)25-17(11-26)21(30)31/h13-20,25-29,32H,3-12H2,1-2H3,(H,30,31)/t13?,14?,15-,16-,17?,18?,19?,20+,22-,23-,24-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "tetrahydrocortisol_A9_B1.mzML:scan:1123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426864", "EXTRACTSCAN": "1478", "SCANS": "367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "367", "FORMULA": "C24H41NO7", "INCHIAUX": "SVHWLHVIGDKUAT-VHJLUJEPSA-N", "SELFIES": "[C][C@][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-2930500000-13707eca420aa35790ab"}, "peaks": [[50.699181, 8065.845215], [60.045071, 14269.849609], [63.136848, 4577.793945], [88.039886, 6026.5625], [92.549583, 10767.396484], [92.555611, 8981.749023], [105.06987, 7934.855469], [106.05024, 54409.261719], [107.085808, 8346.289062], [121.101242, 5467.751465], [123.239899, 4911.714355], [125.050873, 5492.499023], [127.762947, 5458.26709], [135.117432, 7806.027344], [145.100739, 18406.283203], [145.111084, 5495.943359], [147.116669, 29862.058594], [150.745728, 5269.725098], [154.754807, 5509.652832], [157.101212, 8748.498047], [159.116653, 26078.091797], [169.100769, 7410.232422], [171.118195, 5068.908203], [173.132614, 13139.62207], [185.13205, 7550.279785], [255.209839, 62467.90625], [273.220551, 10635.290039], [297.220154, 16492.939453], [315.23111, 7256.834961], [395.61026, 5317.850586], [456.295349, 123507.375], [483.579712, 6181.623047]], "ms2_explained_intensity": 0.597}, {"metadata": {"COMPOUND_NAME": "5-ASA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.409000", "EXACTMASS": "523.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H53NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9,14,19,21-22,24-29,35-36H,6-8,10-13,15-18,20H2,1-5H3,(H,37,38)/t22-,24?,25?,26+,27-,28+,29+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426865", "EXTRACTSCAN": "1479", "SCANS": "368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "368", "FORMULA": "C34H53NO3", "INCHIAUX": "QEGOWNSVJFDCJK-QFLRCQHQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0uka-3910000000-d931221a5da761bdd950"}, "peaks": [[52.995121, 1960.926025], [55.05278, 2213.647949], [55.05505, 26814.845703], [57.07074, 20908.205078], [58.26495, 2104.375], [58.267441, 8990.796875], [65.039124, 2885.606201], [67.051613, 3036.630859], [67.05497, 51539.746094], [69.07061, 50347.835938], [71.086159, 25098.691406], [73.95623, 2136.816895], [79.054749, 25186.224609], [80.049782, 3444.479492], [81.070457, 196068.296875], [81.074738, 2150.814453], [81.075523, 2768.185791], [83.08606, 92593.429688], [85.10183, 12997.774414], [91.054497, 12628.455078], [92.550308, 10603.362305], [93.070312, 61228.960938], [95.049652, 2225.126709], [95.08593, 278368.46875], [95.090919, 3088.213379], [95.09256, 3662.72168], [96.089218, 4890.088379], [97.095711, 4404.467773], [97.101578, 60628.054688], [105.070107, 15622.898438], [106.07415, 3263.319092], [107.078308, 3927.641357], [107.08577, 101427.601562], [107.09169, 1640.860718], [108.044518, 22895.699219], [109.093681, 5368.564941], [109.101387, 224270.859375], [110.060081, 10922.46875], [110.104729, 4558.503418], [111.117073, 57855.5], [119.085701, 16446.701172], [121.092308, 5354.180664], [121.101227, 133567.203125], [121.108162, 2700.544678], [122.104446, 2412.886475], [123.116814, 108832.085938], [123.126099, 3310.831543], [125.132446, 35068.4375], [133.101166, 20272.833984], [134.454315, 2268.980713], [135.116714, 196887.34375], [136.023529, 2972.833252], [136.039124, 140671.53125], [136.049973, 2685.94751], [136.119659, 7360.495117], [137.124481, 2556.220703], [137.132324, 62501.617188], [139.14798, 6295.064453], [145.100784, 3250.905273], [147.116699, 41950.335938], [148.1203, 6803.291992], [149.132355, 228746.015625], [150.135605, 4412.668457], [151.148026, 49495.722656], [153.041702, 6414.869629], [154.049637, 779412.4375], [155.053726, 3895.313965], [161.132217, 35769.484375], [162.135849, 8301.685547], [163.147964, 147083.625], [163.16188, 4303.626465], [165.163834, 38240.171875], [175.147949, 24653.207031], [176.151291, 3089.462158], [177.163422, 72710.414062], [179.179245, 27316.945312], [189.163422, 48694.394531], [191.179428, 24999.923828], [192.065826, 4497.321289], [193.068878, 5126.605469], [193.194504, 29318.916016], [193.210617, 3422.699219], [201.164627, 3533.256836], [203.159927, 3413.791504], [203.179276, 75633.15625], [203.194626, 2245.21582], [205.194733, 27530.892578], [207.210724, 26670.574219], [217.194809, 44385.46875], [219.210129, 24735.923828], [221.2258, 9914.735352], [231.209961, 18805.525391], [233.226883, 7799.900391], [235.241882, 7594.132812], [243.210251, 3269.319336], [245.225952, 32103.318359], [247.240906, 16210.986328], [249.257492, 5250.572266], [259.241943, 18646.716797], [261.257019, 33619.855469], [275.27301, 24036.046875], [287.274017, 5623.112305], [289.288544, 11518.260742], [301.287537, 6821.981445], [315.304169, 8174.424805], [369.349274, 5241.605469], [370.353485, 14863.988281], [371.365936, 233764.65625], [524.407532, 190078.25]], "ms2_explained_intensity": 0.8919}, {"metadata": {"COMPOUND_NAME": "5-ASA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.409000", "EXACTMASS": "523.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H53NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9,14,19,21-22,24-29,35-36H,6-8,10-13,15-18,20H2,1-5H3,(H,37,38)/t22-,24?,25?,26+,27-,28+,29+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426866", "EXTRACTSCAN": "1480", "SCANS": "369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "369", "FORMULA": "C34H53NO3", "INCHIAUX": "QEGOWNSVJFDCJK-QFLRCQHQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0udi-2910000000-a3cbec4bf48391979670"}, "peaks": [[53.039471, 17798.445312], [55.05262, 17696.705078], [55.05508, 174587.265625], [57.068111, 13879.899414], [57.07074, 179420.78125], [58.26421, 14316.791016], [58.267559, 76726.382812], [65.039574, 13295.487305], [67.054993, 392390.0625], [67.058594, 21961.367188], [69.066727, 17504.570312], [69.070602, 437710.84375], [69.073891, 10072.712891], [71.082542, 16568.267578], [71.086227, 212033.421875], [77.039284, 18035.416016], [79.054802, 192243.09375], [80.05014, 33726.992188], [81.070457, 1462011.625], [81.074173, 30187.804688], [82.073822, 12717.338867], [83.08609, 657318.8125], [85.101768, 121982.242188], [91.054741, 58079.949219], [92.049988, 19924.001953], [92.548019, 22565.980469], [92.554337, 40816.679688], [93.070358, 490914.71875], [95.049881, 13153.773438], [95.085953, 2058516.375], [97.101593, 470418.75], [97.107986, 19640.228516], [105.070221, 80712.90625], [107.085793, 714786.4375], [108.037689, 18280.414062], [108.044617, 239622.796875], [109.101418, 1632701.375], [110.060188, 95056.453125], [111.109291, 18363.423828], [111.117043, 454007.21875], [119.085701, 80472.171875], [121.101242, 963815.625], [123.10746, 22327.033203], [123.116867, 931386.125], [125.123108, 12108.779297], [125.132378, 260052.9375], [127.148003, 14338.085938], [131.237915, 8669.645508], [133.101013, 130857.070312], [135.116699, 1452791.25], [136.039154, 1835426.375], [136.119324, 11563.37793], [137.121338, 12322.68457], [137.132309, 509798.09375], [137.143326, 13143.911133], [139.148163, 38266.207031], [147.116638, 230444.234375], [148.119354, 10354.069336], [149.12323, 33727.851562], [149.132339, 1656076.625], [151.147964, 359516.21875], [153.041931, 137816.671875], [153.163986, 13916.698242], [154.023758, 66585.8125], [154.049652, 8880377.0], [154.083542, 26939.267578], [154.09874, 18386.464844], [155.053436, 8777.355469], [161.132263, 226260.5625], [163.133759, 23294.125], [163.137741, 21497.863281], [163.147827, 1083957.375], [165.163559, 308896.4375], [174.05545, 13703.310547], [175.057602, 12696.429688], [175.148041, 166222.6875], [177.151581, 8423.296875], [177.163498, 524523.0625], [179.179031, 231787.890625], [189.163559, 359139.0625], [191.179199, 227501.8125], [192.065399, 42925.230469], [193.068619, 31465.791016], [193.194824, 249288.84375], [196.952408, 10247.333984], [201.081833, 9389.389648], [203.162491, 10483.90918], [203.179153, 526075.6875], [204.182083, 10286.298828], [205.194733, 208788.6875], [207.210236, 258809.734375], [217.194763, 352588.75], [218.080719, 18255.158203], [219.084091, 13490.633789], [219.210419, 157103.1875], [221.226028, 93335.789062], [231.210434, 195952.59375], [233.225418, 69235.289062], [235.241806, 58323.058594], [243.210556, 22885.791016], [245.225998, 233178.875], [247.241455, 120434.117188], [249.257339, 31806.943359], [257.225677, 20184.425781], [259.241669, 113408.695312], [261.256836, 266912.71875], [273.257141, 37553.082031], [275.272827, 193970.21875], [287.272858, 38955.09375], [289.287811, 101232.359375], [301.288666, 33976.417969], [315.303741, 58833.113281], [329.31955, 34458.0625], [331.758972, 10022.273438], [370.353241, 12335.241211], [371.36615, 1543465.75], [470.746552, 9449.941406], [524.407715, 1555600.0]], "ms2_explained_intensity": 0.9083}, {"metadata": {"COMPOUND_NAME": "5-ASA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.409000", "EXACTMASS": "523.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H53NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9,14,19,21-22,24-29,35-36H,6-8,10-13,15-18,20H2,1-5H3,(H,37,38)/t22-,24?,25?,26+,27-,28+,29+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426867", "EXTRACTSCAN": "1481", "SCANS": "370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "370", "FORMULA": "C34H53NO3", "INCHIAUX": "QEGOWNSVJFDCJK-QFLRCQHQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0fka-3910000000-0ecb2c70908d7bf811a9"}, "peaks": [[53.039391, 7118.727051], [55.055069, 93538.09375], [57.070709, 83430.085938], [57.386639, 6524.024902], [58.267559, 51989.726562], [63.476452, 7038.089355], [67.051552, 13879.987305], [67.054993, 207623.1875], [69.070587, 240282.46875], [71.08625, 121902.203125], [71.879837, 7470.828613], [75.242561, 6958.270996], [79.054802, 111043.679688], [80.05011, 12209.277344], [81.063431, 11126.817383], [81.070473, 785938.75], [81.074257, 11631.121094], [81.075493, 11237.323242], [83.086082, 360184.03125], [83.091103, 13421.101562], [85.101646, 74138.875], [91.054672, 41836.015625], [92.551987, 40939.789062], [92.96241, 9001.451172], [93.070374, 270853.96875], [94.461884, 7735.401367], [95.085953, 1214421.5], [97.101547, 291402.15625], [105.070282, 40964.121094], [107.078461, 20081.380859], [107.0858, 419964.78125], [107.091217, 9235.558594], [108.044533, 60229.785156], [109.10141, 998099.0625], [110.060303, 41915.609375], [111.117073, 272391.75], [118.859863, 10350.078125], [119.085403, 44162.148438], [121.092293, 20245.021484], [121.101242, 525064.125], [123.10762, 14338.069336], [123.116867, 522056.8125], [123.125969, 13739.649414], [125.132423, 145674.25], [133.101028, 62931.269531], [135.11673, 835115.5], [136.028366, 15304.097656], [136.039154, 520847.71875], [136.05014, 10032.989258], [137.132324, 289390.25], [137.143021, 11465.907227], [139.147888, 28340.712891], [147.116623, 165711.140625], [149.12001, 15463.210938], [149.132339, 978411.25], [151.147995, 261532.453125], [151.160141, 13621.828125], [152.310867, 7962.311523], [153.042542, 33658.03125], [154.049652, 2291928.25], [161.132263, 100259.304688], [163.13382, 22972.544922], [163.136703, 13534.78125], [163.147812, 641571.75], [163.161804, 18572.769531], [165.163559, 208485.0625], [165.177032, 13571.952148], [173.602615, 7322.337891], [175.148148, 100905.859375], [177.163544, 324299.25], [177.179214, 14601.116211], [179.179169, 124379.84375], [189.163559, 235227.515625], [191.179123, 137143.03125], [192.064789, 14620.464844], [193.194946, 148886.609375], [193.211105, 13797.515625], [203.179199, 346828.875], [205.194626, 136645.671875], [206.720963, 9566.300781], [207.210556, 166073.296875], [215.199158, 9346.626953], [217.194702, 210535.046875], [217.214355, 14539.40625], [219.210464, 105128.460938], [221.226578, 51350.15625], [231.210403, 111738.53125], [233.226257, 36933.820312], [235.242645, 41125.449219], [243.210602, 14325.84375], [245.225891, 147388.578125], [247.241333, 73247.34375], [249.256866, 15969.94043], [257.224823, 17281.589844], [259.241791, 87370.640625], [261.25705, 188918.296875], [261.28479, 10401.700195], [273.257172, 24220.001953], [275.272705, 107359.445312], [287.27359, 26294.740234], [289.288177, 68409.570312], [301.286774, 31225.417969], [315.303772, 38770.195312], [329.318634, 19200.607422], [367.082062, 8205.164062], [371.366272, 1087553.625], [372.378418, 9088.810547], [524.408142, 1011536.625]], "ms2_explained_intensity": 0.883}, {"metadata": {"COMPOUND_NAME": "5-ASA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.409000", "EXACTMASS": "523.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H53NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9,14,19,21-22,24-29,35-36H,6-8,10-13,15-18,20H2,1-5H3,(H,37,38)/t22-,24?,25?,26+,27-,28+,29+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426868", "EXTRACTSCAN": "1482", "SCANS": "371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "371", "FORMULA": "C34H53NO3", "INCHIAUX": "QEGOWNSVJFDCJK-QFLRCQHQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0fka-3910000000-7f8ed830368ba2831a0f"}, "peaks": [[53.039371, 11021.753906], [55.052399, 9288.25293], [55.055069, 184078.25], [56.06768, 7060.310059], [57.070709, 146051.421875], [58.26754, 65046.011719], [61.065639, 5894.203125], [65.039482, 14824.249023], [65.18895, 5512.844238], [67.054947, 348736.5625], [67.058594, 14560.761719], [69.070618, 339966.1875], [70.720253, 7222.492676], [71.08625, 211339.1875], [72.687897, 6521.244629], [79.054802, 200611.890625], [80.050056, 15970.503906], [80.749298, 6813.724609], [81.07045, 1357910.375], [81.074142, 21223.035156], [81.075462, 17903.541016], [82.669487, 7250.209473], [83.086082, 686117.6875], [84.659843, 5920.498047], [85.101768, 135058.796875], [85.773048, 6403.108398], [88.561661, 7329.028809], [91.054611, 77522.765625], [92.05014, 13091.668945], [92.550774, 33577.183594], [93.070343, 469921.90625], [93.074997, 5118.652344], [95.073242, 13919.749023], [95.085938, 1989826.5], [97.101547, 485721.8125], [105.070084, 82706.617188], [107.036781, 17456.294922], [107.08577, 721576.5625], [107.093353, 13864.479492], [108.044693, 95697.710938], [109.101387, 1597911.625], [110.060204, 77829.882812], [111.11705, 447847.875], [112.992279, 6945.823242], [119.085548, 72625.109375], [121.101242, 974082.375], [121.840813, 7139.981934], [123.107513, 15521.958984], [123.116867, 857380.625], [125.13253, 250919.5], [127.147728, 20568.613281], [133.101181, 136245.046875], [135.116684, 1316113.875], [136.039124, 901564.5625], [136.049957, 16857.318359], [137.121582, 14473.116211], [137.132294, 483474.90625], [137.143158, 14139.834961], [139.148087, 39580.429688], [140.481354, 7071.662109], [147.116653, 211819.296875], [149.132324, 1676347.125], [151.147949, 321896.59375], [153.041641, 51365.886719], [154.023926, 23215.707031], [154.049637, 3687582.75], [161.132202, 184909.109375], [163.147827, 1061068.875], [165.149673, 14077.219727], [165.163544, 282287.40625], [174.054031, 11469.933594], [175.14798, 167596.8125], [177.151581, 5985.684082], [177.163452, 461522.28125], [177.179367, 15633.226562], [179.179123, 216789.015625], [182.301178, 7023.548828], [189.163544, 358689.6875], [191.162308, 5769.837402], [191.179062, 211635.6875], [192.065491, 30621.15625], [193.06929, 12177.383789], [193.181488, 6035.141602], [193.194931, 228508.25], [198.898743, 8464.444336], [203.159836, 19123.138672], [203.179184, 532192.6875], [203.198944, 8490.445312], [205.194778, 222300.765625], [207.210312, 231400.09375], [217.194641, 310928.9375], [218.080887, 18247.976562], [219.210251, 148534.46875], [221.226273, 81648.648438], [231.210281, 157351.734375], [233.225708, 78545.445312], [235.240677, 45245.914062], [243.210617, 19422.439453], [245.2258, 211547.890625], [247.241547, 99069.960938], [249.256897, 28115.521484], [257.225311, 10140.271484], [259.241333, 129190.304688], [261.25705, 253358.46875], [273.257996, 17186.775391], [274.689667, 8166.799316], [275.272888, 186048.515625], [287.272308, 30171.507812], [289.288208, 100955.484375], [301.288391, 32862.242188], [303.305145, 14246.220703], [315.303955, 48779.382812], [329.319366, 30727.224609], [371.366272, 1461953.25], [506.394592, 11649.071289], [524.407776, 1301858.25]], "ms2_explained_intensity": 0.901}, {"metadata": {"COMPOUND_NAME": "5-ASA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.393000", "EXACTMASS": "521.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H51NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9-10,14,19,21-22,25-29,35-36H,6-8,11-13,15-18,20H2,1-5H3,(H,37,38)/t22-,25?,26+,27-,28+,29+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426869", "EXTRACTSCAN": "1483", "SCANS": "372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "372", "FORMULA": "C34H51NO3", "INCHIAUX": "RNBWRFZNCWJHTP-QYWPYJFSSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0hmw-2911010000-eaa0c87de2adcd8db718"}, "peaks": [[50.211849, 8376.305664], [51.023941, 11291.673828], [53.039459, 23477.050781], [55.05508, 158545.546875], [56.042461, 10502.211914], [57.06818, 11395.094727], [57.070759, 181643.890625], [58.04047, 23821.367188], [58.043678, 165437.25], [62.575581, 10474.853516], [67.051537, 24541.298828], [67.05497, 394365.71875], [69.070618, 426535.46875], [71.086227, 223200.0625], [77.03923, 25565.681641], [79.054863, 314683.28125], [79.058571, 6436.597168], [79.687714, 8956.298828], [79.816139, 10410.967773], [80.050247, 19349.734375], [81.07048, 1500529.25], [81.074173, 30103.84375], [83.086113, 498988.75], [83.091118, 23140.943359], [85.101646, 122623.960938], [91.054657, 379940.53125], [91.081787, 10663.194336], [92.553673, 37470.523438], [93.061653, 14015.139648], [93.070343, 844082.8125], [95.049721, 55119.800781], [95.085968, 1738126.5], [97.101547, 402437.34375], [103.054604, 16136.839844], [105.064484, 13016.792969], [105.070168, 913649.0], [106.065437, 14234.00293], [107.0858, 1026177.8125], [108.044884, 86470.320312], [109.093399, 25754.525391], [109.101418, 1380650.875], [110.060257, 24566.242188], [111.117111, 342529.09375], [111.123131, 6752.775879], [112.866241, 12793.077148], [117.070091, 91721.875], [118.065369, 133059.5], [119.08564, 1062317.875], [121.092178, 20502.84375], [121.101257, 795513.5625], [123.116837, 575725.5625], [125.132446, 144066.421875], [130.065323, 79856.148438], [131.049271, 13653.637695], [131.085419, 211949.53125], [131.503616, 11791.532227], [133.101105, 1019461.125], [135.116714, 2195568.5], [136.028442, 21968.798828], [136.039154, 594815.625], [136.04982, 12961.254883], [137.132385, 268880.84375], [139.148331, 26020.945312], [143.085358, 20003.064453], [144.093704, 14277.887695], [145.101028, 378311.3125], [146.059875, 211723.234375], [147.063522, 19827.339844], [147.107742, 35985.4375], [147.116638, 1948788.25], [148.039108, 18478.037109], [148.075836, 36413.167969], [149.123322, 18921.015625], [149.13237, 937450.0625], [151.147873, 192763.359375], [152.033829, 19664.371094], [154.049667, 2197240.5], [157.101135, 14000.435547], [159.116608, 387081.40625], [161.132263, 2831408.75], [163.147827, 428194.25], [165.163544, 144778.671875], [166.049561, 68469.195312], [171.117355, 13052.311523], [173.132309, 311600.6875], [174.042053, 17678.990234], [174.054718, 918278.0625], [175.057922, 41308.605469], [175.136292, 13960.943359], [175.147903, 954041.4375], [176.070572, 24866.380859], [177.163773, 165399.984375], [179.179352, 167998.453125], [185.13179, 20848.425781], [186.140961, 17653.527344], [187.147781, 330060.03125], [188.070541, 39081.597656], [189.146271, 13372.953125], [189.163574, 445818.0625], [191.179123, 97180.070312], [192.065262, 2461336.5], [193.068756, 162997.59375], [193.194916, 185323.90625], [199.14917, 15475.094727], [201.163528, 453937.21875], [203.179169, 368044.875], [205.195145, 172670.0625], [206.08136, 44751.3125], [207.209824, 129798.507812], [215.162582, 7135.440918], [215.179153, 565893.6875], [215.200119, 24282.597656], [216.102371, 52295.386719], [217.194809, 266685.59375], [219.210403, 223944.296875], [221.225906, 52099.019531], [229.194687, 292493.53125], [231.210373, 50059.808594], [233.226013, 283454.59375], [234.112244, 97943.601562], [235.24144, 36098.59375], [241.194916, 21492.396484], [243.210281, 473768.625], [245.225784, 91162.179688], [247.241409, 147546.4375], [255.210022, 25574.617188], [257.225891, 326099.5625], [259.241486, 277473.8125], [261.256989, 77791.570312], [271.241577, 37537.492188], [273.257141, 185486.375], [275.272919, 27443.466797], [284.696869, 12474.508789], [285.256805, 34543.398438], [287.272736, 307111.4375], [289.742096, 12752.988281], [299.273224, 33376.210938], [301.288727, 43417.835938], [313.288666, 109968.703125], [313.879303, 11716.834961], [327.303284, 103751.117188], [343.336792, 16604.880859], [354.207245, 16488.632812], [369.350708, 3050288.0], [369.447052, 27935.921875], [370.236725, 12746.604492], [414.082336, 12029.674805], [504.311188, 15115.162109], [504.382538, 232030.921875], [522.392761, 3290396.5], [522.554199, 19071.603516]], "ms2_explained_intensity": 0.8854}, {"metadata": {"COMPOUND_NAME": "Alanine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "460.414000", "EXACTMASS": "459.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)28(32)33)14-16-29(22,5)27(24)15-17-30(25,26)6/h19-27,31H,7-18H2,1-6H3,(H,32,33)/t20-,21?,22?,23?,24+,25-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426870", "EXTRACTSCAN": "1484", "SCANS": "373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "373", "FORMULA": "C30H53NO2", "INCHIAUX": "QIGBDBGEAUGIPC-MKHKRRJCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-03dj-6911300000-30c30b52a611d7560ed7"}, "peaks": [[50.098068, 1563.93457], [51.153061, 2293.708984], [51.15707, 52638.054688], [53.039501, 3614.104004], [55.05508, 31433.908203], [55.352859, 1904.610229], [57.070751, 31705.025391], [58.917332, 1828.369507], [63.302151, 1906.253174], [67.051537, 4911.190918], [67.054947, 69425.132812], [69.066818, 3169.384766], [69.070633, 74462.265625], [71.08625, 40931.21875], [77.039177, 3210.102295], [79.054764, 35712.414062], [79.059113, 2883.756104], [81.070473, 277293.21875], [81.074364, 4766.405762], [81.174316, 2136.571777], [82.073486, 3067.095215], [83.08609, 142235.328125], [83.091148, 6065.80957], [85.101738, 24316.703125], [85.999184, 2138.802979], [90.05545, 428340.5625], [90.059807, 6139.217773], [91.05455, 12970.163086], [92.547821, 4866.864258], [92.554077, 18643.158203], [93.070312, 85841.078125], [95.049423, 2478.358154], [95.08596, 378623.71875], [97.101578, 92926.289062], [100.23114, 2432.296143], [105.070297, 14547.811523], [107.078377, 4525.094727], [107.085823, 140187.328125], [107.091187, 2781.089844], [107.093361, 3687.516357], [109.101433, 313715.90625], [110.104042, 2445.418213], [111.117073, 77456.859375], [115.100906, 2744.303223], [119.060387, 2065.936035], [119.085793, 14239.625], [121.092323, 5460.336426], [121.101288, 180744.78125], [123.116882, 160293.046875], [123.126053, 4936.578125], [125.124161, 5063.571289], [125.132507, 48428.144531], [127.148697, 2878.28418], [133.101196, 23768.943359], [135.11673, 259126.15625], [137.132263, 88999.304688], [139.148132, 7386.600586], [142.520889, 2338.148682], [147.116653, 49757.105469], [149.132339, 309463.65625], [151.147964, 66831.664062], [153.164154, 3650.746826], [161.132339, 39953.121094], [162.135422, 2440.480713], [163.133606, 3886.536133], [163.147888, 189121.1875], [163.162033, 5587.772461], [165.163666, 45297.683594], [175.147751, 30945.347656], [177.163544, 89971.734375], [179.179153, 38842.296875], [183.834702, 2298.873535], [189.163437, 73642.0], [191.179047, 34289.816406], [193.194962, 39498.289062], [193.211166, 4012.877197], [200.107239, 2424.343018], [203.159988, 3953.730713], [203.179245, 100685.09375], [205.194885, 38110.832031], [207.21051, 40062.304688], [217.194901, 53432.414062], [219.20993, 25058.849609], [221.22551, 11817.895508], [231.210312, 36144.984375], [231.971893, 2078.030762], [233.225784, 10679.738281], [235.241577, 8557.06543], [243.211594, 2330.891846], [245.225967, 37417.082031], [247.241028, 14883.957031], [248.962524, 2170.07959], [249.259018, 7074.131836], [257.227509, 3209.344482], [259.241028, 22947.322266], [261.256927, 41584.507812], [266.524323, 2860.924316], [273.257782, 5899.17627], [275.27243, 31361.4375], [287.272339, 7476.432129], [287.302795, 2295.141602], [289.289062, 18171.798828], [301.288208, 4531.101562], [315.304108, 10422.206055], [320.489441, 2484.304932], [371.36615, 262270.40625], [385.377869, 2682.931152], [396.911011, 2477.782959], [414.408386, 3319.952881], [424.353271, 2640.619629], [460.278839, 6047.269043], [460.413788, 1029770.5], [460.548523, 8155.752441], [464.863251, 2431.554688]], "ms2_explained_intensity": 0.7557}, {"metadata": {"COMPOUND_NAME": "Alanine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "460.414000", "EXACTMASS": "459.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)28(32)33)14-16-29(22,5)27(24)15-17-30(25,26)6/h19-27,31H,7-18H2,1-6H3,(H,32,33)/t20-,21?,22?,23?,24+,25-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426871", "EXTRACTSCAN": "1485", "SCANS": "374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "374", "FORMULA": "C30H53NO2", "INCHIAUX": "QIGBDBGEAUGIPC-MKHKRRJCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-03dj-6921400000-6b616b726ab1df9f8917"}, "peaks": [[51.154411, 13536.474609], [51.15707, 126969.101562], [52.193771, 4005.156006], [53.039421, 5607.585938], [55.05508, 80314.914062], [57.070751, 58452.261719], [67.054962, 150493.140625], [67.058548, 7614.062012], [69.070602, 149188.109375], [71.082619, 7202.609863], [71.086258, 94347.0625], [77.039558, 3763.792725], [79.054802, 75531.1875], [81.07048, 535322.9375], [81.07428, 7345.492676], [82.065659, 4626.33252], [83.086098, 321970.96875], [85.101761, 47707.53125], [90.055473, 615355.6875], [91.054657, 28736.304688], [92.547379, 11910.957031], [92.553787, 38571.246094], [93.070343, 189906.65625], [93.825081, 4207.367188], [95.049622, 9105.869141], [95.08596, 837992.25], [97.096718, 4714.95752], [97.10154, 189114.171875], [98.198128, 4181.298828], [105.070229, 36765.972656], [107.078529, 9963.457031], [107.085823, 286435.46875], [107.093513, 5316.140625], [109.101418, 680495.8125], [111.109413, 7033.407227], [111.117104, 163606.109375], [114.684013, 4731.655273], [115.100838, 7080.915527], [119.085632, 35655.40625], [121.092201, 10986.582031], [121.101273, 367689.15625], [123.107628, 6786.26709], [123.11689, 345497.125], [123.126167, 7716.89209], [125.132507, 108060.507812], [127.147598, 8288.265625], [133.101013, 48017.890625], [135.116714, 553902.9375], [135.127457, 7563.461914], [137.124664, 4759.416992], [137.132324, 181820.125], [139.147827, 12851.890625], [147.116592, 100457.367188], [149.132355, 655355.5], [151.147995, 131964.15625], [151.160233, 9408.170898], [161.132141, 94327.976562], [161.951279, 5063.241699], [163.137497, 10123.356445], [163.147842, 404389.90625], [165.163651, 91512.820312], [175.147964, 63746.617188], [177.163574, 194790.65625], [177.179291, 7653.228027], [179.17923, 72993.84375], [189.163574, 150151.796875], [191.16246, 8499.798828], [191.179123, 84316.195312], [193.194885, 79870.140625], [203.17923, 210943.25], [205.194855, 88827.679688], [207.210541, 82569.65625], [217.194855, 139458.71875], [219.210419, 64596.808594], [221.225922, 36396.550781], [231.210556, 58358.949219], [233.225677, 27803.833984], [235.240799, 21504.681641], [243.210632, 5658.870117], [245.225998, 68031.867188], [247.241486, 43761.953125], [249.257248, 17332.357422], [259.241455, 36365.875], [261.25708, 100273.007812], [273.256958, 10153.959961], [275.27301, 72792.40625], [287.272583, 12712.250977], [289.288666, 43383.730469], [301.287506, 17447.273438], [312.91684, 4497.937988], [315.302795, 26190.302734], [329.31958, 14402.879883], [371.366272, 527927.0], [414.40744, 8896.399414], [460.278534, 13972.485352], [460.413727, 2514351.25]], "ms2_explained_intensity": 0.7363}, {"metadata": {"COMPOUND_NAME": "Alanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "458.398000", "EXACTMASS": "457.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51NO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)28(32)33)14-16-29(22,5)27(24)15-17-30(25,26)6/h10,19-21,23-27,31H,7-9,11-18H2,1-6H3,(H,32,33)/t20-,21?,23?,24+,25-,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426872", "EXTRACTSCAN": "1486", "SCANS": "375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "375", "FORMULA": "C30H51NO2", "INCHIAUX": "GNKGPACXPVLVBN-VDRPYSOUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-00ls-5922000000-6bd437059d581fa50ec4"}, "peaks": [[53.039509, 2729.720215], [55.055, 14976.609375], [57.070789, 23396.431641], [67.054993, 43935.910156], [69.070618, 49641.3125], [71.086304, 36429.332031], [77.039383, 2485.873047], [79.054863, 59089.925781], [79.78598, 2611.251953], [81.060562, 3726.583984], [81.070488, 647255.4375], [81.074097, 13584.385742], [82.06591, 2943.054688], [83.081444, 5011.791016], [83.086113, 67679.523438], [85.101707, 17628.748047], [85.669144, 2153.696777], [90.055443, 33934.878906], [91.054626, 44944.308594], [92.548721, 6092.444336], [92.555038, 7390.057129], [93.070351, 95006.710938], [95.049507, 7433.47998], [95.085983, 191819.640625], [97.101624, 50371.488281], [98.960159, 1972.523193], [101.079491, 1966.574341], [102.09874, 2100.377686], [105.07016, 99374.484375], [105.077187, 4835.847656], [107.085831, 108390.984375], [107.093399, 2109.964844], [109.093674, 4034.024414], [109.101433, 182680.421875], [109.109123, 5323.8125], [111.117073, 45583.839844], [117.070351, 4216.513672], [119.08567, 108483.484375], [121.092422, 3288.817871], [121.101273, 108225.867188], [123.11692, 86373.796875], [123.126007, 2530.897949], [125.13266, 27606.171875], [128.070816, 7326.087891], [131.085526, 22289.716797], [133.101089, 119517.859375], [135.116745, 202952.5625], [136.915359, 2161.773682], [137.132324, 34643.324219], [139.148148, 3102.841553], [139.171844, 2062.400391], [145.100983, 30803.759766], [147.107651, 6403.256836], [147.116638, 309547.34375], [149.123505, 2796.05127], [149.132339, 137274.8125], [149.14447, 3017.664307], [151.147842, 24658.90625], [159.116745, 43166.480469], [160.200836, 2235.875732], [161.132294, 272455.0625], [163.147842, 50531.324219], [165.163696, 32106.210938], [173.132523, 29723.435547], [175.131851, 3661.100098], [175.13591, 2462.5896], [175.147873, 153321.03125], [175.163132, 5455.639648], [177.163406, 25096.302734], [179.164673, 3633.465576], [179.179321, 29006.203125], [186.141251, 2783.601562], [187.147827, 34652.085938], [189.163528, 76224.9375], [191.179428, 11715.819336], [193.19487, 26321.771484], [201.163712, 57312.597656], [203.179367, 70330.015625], [205.194611, 24993.509766], [207.209915, 15959.589844], [215.16185, 1904.658447], [215.179199, 83044.75], [217.194733, 37226.976562], [219.210419, 35357.871094], [221.226578, 7425.589355], [229.194748, 50864.558594], [231.2108, 8995.103516], [233.225906, 43256.980469], [235.240784, 11772.554688], [241.19339, 3589.98584], [243.210159, 94845.070312], [243.235107, 4748.245605], [245.225266, 10869.836914], [247.241562, 27763.111328], [257.225861, 43721.421875], [259.241577, 48531.074219], [261.257141, 17444.904297], [271.242096, 8752.388672], [273.256775, 40241.242188], [275.274445, 3337.01709], [285.256439, 11213.137695], [287.272644, 45656.683594], [289.288452, 2579.898926], [299.272064, 9024.688477], [301.288177, 12966.100586], [313.288452, 12611.636719], [327.303741, 4976.888672], [369.350739, 602455.5], [458.398529, 67639.0625], [483.430573, 2913.534912]], "ms2_explained_intensity": 0.9358}, {"metadata": {"COMPOUND_NAME": "Arginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.479000", "EXACTMASS": "544.472", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H60N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37(31(35)36)19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h21-29H,6-20,34H2,1-5H3,(H3,35,36)(H,38,39)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426873", "EXTRACTSCAN": "1487", "SCANS": "376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "376", "INCHIAUX": "NIBYBBMGSSHZNH-CNRLCHSASA-N", "FORMULA": "C33H60N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0002-5900270000-d9ee62f756c2d1d1d394"}, "peaks": [[53.494831, 17120.308594], [54.044849, 31887.576172], [54.047749, 137003.328125], [55.029709, 18227.646484], [55.05508, 121485.5625], [55.720661, 20064.289062], [57.070728, 86347.265625], [60.05352, 24247.671875], [60.05645, 407446.90625], [60.605259, 112334.4375], [60.608681, 715328.9375], [67.055092, 159144.328125], [68.050438, 17887.662109], [69.070671, 193334.578125], [70.065872, 2515091.0], [71.049889, 62194.417969], [71.086197, 87727.117188], [72.056168, 25180.34375], [72.077423, 39924.523438], [72.081497, 971737.1875], [72.084679, 22619.175781], [79.054817, 121878.75], [81.06562, 28379.1875], [81.070503, 597453.75], [83.086098, 352907.21875], [85.076553, 18976.265625], [85.101753, 30385.390625], [88.076317, 42012.738281], [91.055023, 34627.066406], [92.550781, 116254.757812], [93.07032, 248694.296875], [95.062523, 18485.064453], [95.079803, 38313.152344], [95.086014, 1035600.5], [95.092461, 21742.396484], [97.076462, 418366.96875], [97.101707, 191388.4375], [98.060402, 165303.15625], [99.044327, 43609.25], [105.070297, 42790.753906], [107.085876, 347335.6875], [109.101486, 748731.25], [109.109039, 28388.017578], [111.117104, 121497.789062], [112.081139, 19697.980469], [112.087196, 1296563.75], [113.071312, 65721.273438], [114.055229, 25520.046875], [114.09642, 29858.183594], [114.102798, 2619112.5], [115.086777, 94223.929688], [116.064346, 35004.785156], [116.070801, 2438581.25], [119.085854, 56084.894531], [121.101311, 409368.71875], [121.10939, 30414.859375], [123.116943, 340027.9375], [125.13295, 39560.640625], [127.207283, 17505.308594], [130.089844, 19937.892578], [130.097504, 1248288.75], [131.128967, 22582.132812], [133.101334, 72670.578125], [135.116837, 485197.53125], [136.366867, 40617.835938], [137.132309, 152288.578125], [140.08194, 68551.5625], [141.06604, 38059.382812], [147.116867, 127464.273438], [149.132355, 555244.9375], [151.148483, 86166.328125], [158.082184, 54586.171875], [158.09227, 3260088.5], [161.132385, 100318.523438], [163.147903, 347051.78125], [165.163956, 61300.320312], [175.118744, 465029.28125], [175.147949, 59973.050781], [177.163681, 137209.578125], [179.179779, 43070.046875], [189.163605, 123011.71875], [191.179092, 47176.175781], [193.195251, 72858.4375], [198.013626, 17306.917969], [203.179642, 146817.34375], [205.194687, 33391.746094], [207.210938, 54777.84375], [217.194366, 94681.265625], [219.210709, 42825.90625], [245.224915, 40315.589844], [261.257629, 58785.003906], [275.272675, 42805.234375], [287.273407, 23212.808594], [289.287689, 22805.302734], [330.33136, 18264.425781], [371.365997, 171374.609375], [388.392853, 43628.449219], [440.424042, 43079.1875], [442.43985, 812566.4375], [468.416992, 27184.71875], [482.446014, 49205.898438], [485.446136, 62731.988281], [486.429565, 2649779.25], [499.472504, 204866.65625], [501.488434, 349235.28125], [527.467773, 182811.9375], [528.45166, 49843.785156], [545.305664, 71961.414062], [545.477905, 13559851.0], [545.611755, 69314.507812], [545.652039, 91712.875]], "ms2_explained_intensity": 0.5634}, {"metadata": {"COMPOUND_NAME": "Arginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.479000", "EXACTMASS": "544.472", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H60N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-31(35)36-19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h21-29H,6-20,34H2,1-5H3,(H,38,39)(H3,35,36,37)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426874", "EXTRACTSCAN": "1488", "SCANS": "377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "377", "INCHIAUX": "YIRYAPZUYJMFLQ-CNRLCHSASA-N", "FORMULA": "C33H60N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0002-5900270000-d9ee62f756c2d1d1d394"}, "peaks": [[53.494831, 17120.308594], [54.044849, 31887.576172], [54.047749, 137003.328125], [55.029709, 18227.646484], [55.05508, 121485.5625], [55.720661, 20064.289062], [57.070728, 86347.265625], [60.05352, 24247.671875], [60.05645, 407446.90625], [60.605259, 112334.4375], [60.608681, 715328.9375], [67.055092, 159144.328125], [68.050438, 17887.662109], [69.070671, 193334.578125], [70.065872, 2515091.0], [71.049889, 62194.417969], [71.086197, 87727.117188], [72.056168, 25180.34375], [72.077423, 39924.523438], [72.081497, 971737.1875], [72.084679, 22619.175781], [79.054817, 121878.75], [81.06562, 28379.1875], [81.070503, 597453.75], [83.086098, 352907.21875], [85.076553, 18976.265625], [85.101753, 30385.390625], [88.076317, 42012.738281], [91.055023, 34627.066406], [92.550781, 116254.757812], [93.07032, 248694.296875], [95.062523, 18485.064453], [95.079803, 38313.152344], [95.086014, 1035600.5], [95.092461, 21742.396484], [97.076462, 418366.96875], [97.101707, 191388.4375], [98.060402, 165303.15625], [99.044327, 43609.25], [105.070297, 42790.753906], [107.085876, 347335.6875], [109.101486, 748731.25], [109.109039, 28388.017578], [111.117104, 121497.789062], [112.081139, 19697.980469], [112.087196, 1296563.75], [113.071312, 65721.273438], [114.055229, 25520.046875], [114.09642, 29858.183594], [114.102798, 2619112.5], [115.086777, 94223.929688], [116.064346, 35004.785156], [116.070801, 2438581.25], [119.085854, 56084.894531], [121.101311, 409368.71875], [121.10939, 30414.859375], [123.116943, 340027.9375], [125.13295, 39560.640625], [127.207283, 17505.308594], [130.089844, 19937.892578], [130.097504, 1248288.75], [131.128967, 22582.132812], [133.101334, 72670.578125], [135.116837, 485197.53125], [136.366867, 40617.835938], [137.132309, 152288.578125], [140.08194, 68551.5625], [141.06604, 38059.382812], [147.116867, 127464.273438], [149.132355, 555244.9375], [151.148483, 86166.328125], [158.082184, 54586.171875], [158.09227, 3260088.5], [161.132385, 100318.523438], [163.147903, 347051.78125], [165.163956, 61300.320312], [175.118744, 465029.28125], [175.147949, 59973.050781], [177.163681, 137209.578125], [179.179779, 43070.046875], [189.163605, 123011.71875], [191.179092, 47176.175781], [193.195251, 72858.4375], [198.013626, 17306.917969], [203.179642, 146817.34375], [205.194687, 33391.746094], [207.210938, 54777.84375], [217.194366, 94681.265625], [219.210709, 42825.90625], [245.224915, 40315.589844], [261.257629, 58785.003906], [275.272675, 42805.234375], [287.273407, 23212.808594], [289.287689, 22805.302734], [330.33136, 18264.425781], [371.365997, 171374.609375], [388.392853, 43628.449219], [440.424042, 43079.1875], [442.43985, 812566.4375], [468.416992, 27184.71875], [482.446014, 49205.898438], [485.446136, 62731.988281], [486.429565, 2649779.25], [499.472504, 204866.65625], [501.488434, 349235.28125], [527.467773, 182811.9375], [528.45166, 49843.785156], [545.305664, 71961.414062], [545.477905, 13559851.0], [545.611755, 69314.507812], [545.652039, 91712.875]], "ms2_explained_intensity": 0.5634}, {"metadata": {"COMPOUND_NAME": "Arginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.479000", "EXACTMASS": "544.472", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H60N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-29(30(38)39)10-7-19-36-31(34)35)15-17-32(23,4)28(25)16-18-33(26,27)5/h21-29,37H,6-20H2,1-5H3,(H,38,39)(H4,34,35,36)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426875", "EXTRACTSCAN": "1489", "SCANS": "378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "378", "INCHIAUX": "WSZQEAJUQAMKJW-CNRLCHSASA-N", "FORMULA": "C33H60N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0002-5900270000-d9ee62f756c2d1d1d394"}, "peaks": [[53.494831, 17120.308594], [54.044849, 31887.576172], [54.047749, 137003.328125], [55.029709, 18227.646484], [55.05508, 121485.5625], [55.720661, 20064.289062], [57.070728, 86347.265625], [60.05352, 24247.671875], [60.05645, 407446.90625], [60.605259, 112334.4375], [60.608681, 715328.9375], [67.055092, 159144.328125], [68.050438, 17887.662109], [69.070671, 193334.578125], [70.065872, 2515091.0], [71.049889, 62194.417969], [71.086197, 87727.117188], [72.056168, 25180.34375], [72.077423, 39924.523438], [72.081497, 971737.1875], [72.084679, 22619.175781], [79.054817, 121878.75], [81.06562, 28379.1875], [81.070503, 597453.75], [83.086098, 352907.21875], [85.076553, 18976.265625], [85.101753, 30385.390625], [88.076317, 42012.738281], [91.055023, 34627.066406], [92.550781, 116254.757812], [93.07032, 248694.296875], [95.062523, 18485.064453], [95.079803, 38313.152344], [95.086014, 1035600.5], [95.092461, 21742.396484], [97.076462, 418366.96875], [97.101707, 191388.4375], [98.060402, 165303.15625], [99.044327, 43609.25], [105.070297, 42790.753906], [107.085876, 347335.6875], [109.101486, 748731.25], [109.109039, 28388.017578], [111.117104, 121497.789062], [112.081139, 19697.980469], [112.087196, 1296563.75], [113.071312, 65721.273438], [114.055229, 25520.046875], [114.09642, 29858.183594], [114.102798, 2619112.5], [115.086777, 94223.929688], [116.064346, 35004.785156], [116.070801, 2438581.25], [119.085854, 56084.894531], [121.101311, 409368.71875], [121.10939, 30414.859375], [123.116943, 340027.9375], [125.13295, 39560.640625], [127.207283, 17505.308594], [130.089844, 19937.892578], [130.097504, 1248288.75], [131.128967, 22582.132812], [133.101334, 72670.578125], [135.116837, 485197.53125], [136.366867, 40617.835938], [137.132309, 152288.578125], [140.08194, 68551.5625], [141.06604, 38059.382812], [147.116867, 127464.273438], [149.132355, 555244.9375], [151.148483, 86166.328125], [158.082184, 54586.171875], [158.09227, 3260088.5], [161.132385, 100318.523438], [163.147903, 347051.78125], [165.163956, 61300.320312], [175.118744, 465029.28125], [175.147949, 59973.050781], [177.163681, 137209.578125], [179.179779, 43070.046875], [189.163605, 123011.71875], [191.179092, 47176.175781], [193.195251, 72858.4375], [198.013626, 17306.917969], [203.179642, 146817.34375], [205.194687, 33391.746094], [207.210938, 54777.84375], [217.194366, 94681.265625], [219.210709, 42825.90625], [245.224915, 40315.589844], [261.257629, 58785.003906], [275.272675, 42805.234375], [287.273407, 23212.808594], [289.287689, 22805.302734], [330.33136, 18264.425781], [371.365997, 171374.609375], [388.392853, 43628.449219], [440.424042, 43079.1875], [442.43985, 812566.4375], [468.416992, 27184.71875], [482.446014, 49205.898438], [485.446136, 62731.988281], [486.429565, 2649779.25], [499.472504, 204866.65625], [501.488434, 349235.28125], [527.467773, 182811.9375], [528.45166, 49843.785156], [545.305664, 71961.414062], [545.477905, 13559851.0], [545.611755, 69314.507812], [545.652039, 91712.875]], "ms2_explained_intensity": 0.5634}, {"metadata": {"COMPOUND_NAME": "Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.462000", "EXACTMASS": "542.456", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37(31(35)36)19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29H,6-10,12-20,34H2,1-5H3,(H3,35,36)(H,38,39)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426876", "EXTRACTSCAN": "1490", "SCANS": "379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "379", "INCHIAUX": "JBBPEKFZHJVCPV-CFMQKZFLSA-N", "FORMULA": "C33H58N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch1][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-002f-3900030000-7237fcd25b1e909fa5e6"}, "peaks": [[53.821369, 12928.548828], [53.823711, 31531.271484], [54.993889, 10686.969727], [55.055031, 61925.210938], [55.49662, 13168.043945], [57.07082, 59767.640625], [60.056419, 335307.25], [60.381321, 48469.402344], [60.384689, 323663.0625], [64.110321, 10426.279297], [67.054993, 169784.0625], [68.050247, 19425.966797], [69.070633, 168621.125], [70.065826, 1512444.75], [71.049789, 27758.021484], [71.086166, 84548.882812], [72.081444, 372674.71875], [79.054817, 163768.0625], [81.070442, 1268467.375], [83.086029, 182248.765625], [85.101646, 35501.179688], [87.079483, 13210.152344], [88.502327, 10477.060547], [89.314362, 9706.881836], [91.054642, 189109.171875], [92.553253, 86401.921875], [93.070312, 362008.4375], [93.07605, 20664.478516], [95.04953, 24002.123047], [95.079681, 24227.275391], [95.085953, 763307.375], [97.076309, 265523.65625], [97.101486, 149387.390625], [98.060417, 116518.398438], [99.044258, 23494.279297], [100.920967, 12327.501953], [105.070129, 324332.34375], [107.085777, 384722.0625], [109.093613, 12292.697266], [109.101379, 568114.75], [109.472473, 10443.65625], [110.096672, 402663.65625], [111.116997, 128380.992188], [111.671387, 11387.450195], [112.081032, 13718.610352], [112.087097, 773958.0], [113.071503, 32281.259766], [114.055099, 106656.242188], [114.102707, 1486860.875], [115.086838, 36605.117188], [116.064278, 21282.042969], [116.070709, 1171948.5], [117.069977, 38372.699219], [119.07708, 16300.959961], [119.085617, 321718.21875], [121.092537, 11492.40332], [121.10125, 334652.21875], [123.11676, 232377.109375], [125.132584, 45857.070312], [130.089722, 16793.939453], [130.097397, 876554.6875], [131.085358, 77631.734375], [131.129395, 29083.294922], [133.101013, 336119.53125], [135.11673, 468361.65625], [135.862595, 22829.341797], [137.132324, 100008.84375], [140.081497, 36316.035156], [141.065628, 17061.402344], [145.101151, 131346.59375], [147.107224, 12818.056641], [147.116562, 787757.8125], [147.128372, 27076.507812], [149.132355, 359483.46875], [149.144562, 15764.423828], [151.148453, 54056.3125], [151.206284, 12326.260742], [154.086029, 320775.625], [154.098297, 23985.611328], [157.108429, 74918.539062], [158.092178, 1896321.375], [159.116302, 116149.023438], [161.120819, 7721.17334], [161.132156, 648653.3125], [163.14798, 122874.632812], [165.163269, 55863.65625], [169.144836, 20522.496094], [173.131958, 74945.023438], [174.110641, 13176.304688], [175.118698, 3971290.25], [175.147232, 323113.46875], [175.159378, 9642.631836], [177.163559, 61115.027344], [179.179123, 41758.328125], [187.147659, 91003.914062], [189.163437, 116769.734375], [191.179276, 27695.425781], [193.195419, 42723.589844], [201.163254, 139146.109375], [203.179504, 93188.359375], [205.195099, 44292.59375], [207.210968, 47272.9375], [215.179016, 157029.453125], [217.194733, 75724.8125], [219.210526, 65119.101562], [229.194611, 99856.359375], [231.210236, 15323.154297], [233.088776, 11998.054688], [233.226135, 57347.390625], [243.210602, 133382.921875], [245.22493, 13122.254883], [247.24147, 33859.59375], [257.22525, 74929.664062], [259.240784, 93945.828125], [261.25708, 28111.113281], [273.257355, 55346.367188], [285.258514, 14004.838867], [287.273468, 69975.851562], [291.796509, 15258.74707], [301.289062, 24639.445312], [313.287506, 24241.726562], [369.3508, 583557.25], [386.37851, 25097.992188], [395.111328, 14954.296875], [440.424042, 318335.5625], [480.427826, 15399.1875], [482.447723, 12757.222656], [483.42746, 33062.148438], [484.413666, 654578.5625], [497.455017, 91680.273438], [499.472198, 243501.65625], [525.452148, 125615.40625], [526.438049, 16396.068359], [543.461853, 6280199.0], [543.631042, 47423.644531]], "ms2_explained_intensity": 0.7356}, {"metadata": {"COMPOUND_NAME": "Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "565.445000", "EXACTMASS": "542.456", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37(31(35)36)19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29H,6-10,12-20,34H2,1-5H3,(H3,35,36)(H,38,39)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426877", "EXTRACTSCAN": "1491", "SCANS": "380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "380", "INCHIAUX": "JBBPEKFZHJVCPV-CFMQKZFLSA-N", "FORMULA": "C33H58N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch1][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-066s-1600090000-f777c705fdeed2ee4e1e"}, "peaks": [[52.379581, 1480.934448], [53.958981, 1637.442749], [61.169971, 1586.35437], [62.826839, 3419.047119], [77.814987, 1595.011597], [81.070267, 1838.069702], [92.549591, 10809.927734], [103.094391, 1765.607788], [108.027023, 1839.348877], [121.534927, 2127.662109], [126.938293, 1825.707642], [137.068405, 2858.020264], [138.052185, 4608.243652], [161.688416, 1983.291626], [162.063629, 21615.455078], [166.767181, 1750.010986], [179.089966, 19062.138672], [180.074112, 25982.800781], [197.1008, 19279.029297], [421.738403, 2202.645996], [505.411407, 24727.53125], [506.393372, 12571.021484], [547.434143, 29991.359375], [565.444031, 69043.804688]], "ms2_explained_intensity": 0.6119}, {"metadata": {"COMPOUND_NAME": "Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.462000", "EXACTMASS": "542.456", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-29(30(38)39)10-7-19-36-31(34)35)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29,37H,6-10,12-20H2,1-5H3,(H,38,39)(H4,34,35,36)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426878", "EXTRACTSCAN": "1492", "SCANS": "381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "381", "INCHIAUX": "TZVRXERBJMYHIF-CFMQKZFLSA-N", "FORMULA": "C33H58N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-002f-3900030000-7237fcd25b1e909fa5e6"}, "peaks": [[53.821369, 12928.548828], [53.823711, 31531.271484], [54.993889, 10686.969727], [55.055031, 61925.210938], [55.49662, 13168.043945], [57.07082, 59767.640625], [60.056419, 335307.25], [60.381321, 48469.402344], [60.384689, 323663.0625], [64.110321, 10426.279297], [67.054993, 169784.0625], [68.050247, 19425.966797], [69.070633, 168621.125], [70.065826, 1512444.75], [71.049789, 27758.021484], [71.086166, 84548.882812], [72.081444, 372674.71875], [79.054817, 163768.0625], [81.070442, 1268467.375], [83.086029, 182248.765625], [85.101646, 35501.179688], [87.079483, 13210.152344], [88.502327, 10477.060547], [89.314362, 9706.881836], [91.054642, 189109.171875], [92.553253, 86401.921875], [93.070312, 362008.4375], [93.07605, 20664.478516], [95.04953, 24002.123047], [95.079681, 24227.275391], [95.085953, 763307.375], [97.076309, 265523.65625], [97.101486, 149387.390625], [98.060417, 116518.398438], [99.044258, 23494.279297], [100.920967, 12327.501953], [105.070129, 324332.34375], [107.085777, 384722.0625], [109.093613, 12292.697266], [109.101379, 568114.75], [109.472473, 10443.65625], [110.096672, 402663.65625], [111.116997, 128380.992188], [111.671387, 11387.450195], [112.081032, 13718.610352], [112.087097, 773958.0], [113.071503, 32281.259766], [114.055099, 106656.242188], [114.102707, 1486860.875], [115.086838, 36605.117188], [116.064278, 21282.042969], [116.070709, 1171948.5], [117.069977, 38372.699219], [119.07708, 16300.959961], [119.085617, 321718.21875], [121.092537, 11492.40332], [121.10125, 334652.21875], [123.11676, 232377.109375], [125.132584, 45857.070312], [130.089722, 16793.939453], [130.097397, 876554.6875], [131.085358, 77631.734375], [131.129395, 29083.294922], [133.101013, 336119.53125], [135.11673, 468361.65625], [135.862595, 22829.341797], [137.132324, 100008.84375], [140.081497, 36316.035156], [141.065628, 17061.402344], [145.101151, 131346.59375], [147.107224, 12818.056641], [147.116562, 787757.8125], [147.128372, 27076.507812], [149.132355, 359483.46875], [149.144562, 15764.423828], [151.148453, 54056.3125], [151.206284, 12326.260742], [154.086029, 320775.625], [154.098297, 23985.611328], [157.108429, 74918.539062], [158.092178, 1896321.375], [159.116302, 116149.023438], [161.120819, 7721.17334], [161.132156, 648653.3125], [163.14798, 122874.632812], [165.163269, 55863.65625], [169.144836, 20522.496094], [173.131958, 74945.023438], [174.110641, 13176.304688], [175.118698, 3971290.25], [175.147232, 323113.46875], [175.159378, 9642.631836], [177.163559, 61115.027344], [179.179123, 41758.328125], [187.147659, 91003.914062], [189.163437, 116769.734375], [191.179276, 27695.425781], [193.195419, 42723.589844], [201.163254, 139146.109375], [203.179504, 93188.359375], [205.195099, 44292.59375], [207.210968, 47272.9375], [215.179016, 157029.453125], [217.194733, 75724.8125], [219.210526, 65119.101562], [229.194611, 99856.359375], [231.210236, 15323.154297], [233.088776, 11998.054688], [233.226135, 57347.390625], [243.210602, 133382.921875], [245.22493, 13122.254883], [247.24147, 33859.59375], [257.22525, 74929.664062], [259.240784, 93945.828125], [261.25708, 28111.113281], [273.257355, 55346.367188], [285.258514, 14004.838867], [287.273468, 69975.851562], [291.796509, 15258.74707], [301.289062, 24639.445312], [313.287506, 24241.726562], [369.3508, 583557.25], [386.37851, 25097.992188], [395.111328, 14954.296875], [440.424042, 318335.5625], [480.427826, 15399.1875], [482.447723, 12757.222656], [483.42746, 33062.148438], [484.413666, 654578.5625], [497.455017, 91680.273438], [499.472198, 243501.65625], [525.452148, 125615.40625], [526.438049, 16396.068359], [543.461853, 6280199.0], [543.631042, 47423.644531]], "ms2_explained_intensity": 0.7356}, {"metadata": {"COMPOUND_NAME": "Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "565.445000", "EXACTMASS": "542.456", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-29(30(38)39)10-7-19-36-31(34)35)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29,37H,6-10,12-20H2,1-5H3,(H,38,39)(H4,34,35,36)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426879", "EXTRACTSCAN": "1493", "SCANS": "382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "382", "INCHIAUX": "TZVRXERBJMYHIF-CFMQKZFLSA-N", "FORMULA": "C33H58N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-066s-1600090000-f777c705fdeed2ee4e1e"}, "peaks": [[52.379581, 1480.934448], [53.958981, 1637.442749], [61.169971, 1586.35437], [62.826839, 3419.047119], [77.814987, 1595.011597], [81.070267, 1838.069702], [92.549591, 10809.927734], [103.094391, 1765.607788], [108.027023, 1839.348877], [121.534927, 2127.662109], [126.938293, 1825.707642], [137.068405, 2858.020264], [138.052185, 4608.243652], [161.688416, 1983.291626], [162.063629, 21615.455078], [166.767181, 1750.010986], [179.089966, 19062.138672], [180.074112, 25982.800781], [197.1008, 19279.029297], [421.738403, 2202.645996], [505.411407, 24727.53125], [506.393372, 12571.021484], [547.434143, 29991.359375], [565.444031, 69043.804688]], "ms2_explained_intensity": 0.6119}, {"metadata": {"COMPOUND_NAME": "Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.462000", "EXACTMASS": "542.456", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-31(35)36-19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29H,6-10,12-20,34H2,1-5H3,(H,38,39)(H3,35,36,37)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426880", "EXTRACTSCAN": "1494", "SCANS": "383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "383", "INCHIAUX": "KNQXKHKUVZXSNR-CFMQKZFLSA-N", "FORMULA": "C33H58N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-002f-3900030000-7237fcd25b1e909fa5e6"}, "peaks": [[53.821369, 12928.548828], [53.823711, 31531.271484], [54.993889, 10686.969727], [55.055031, 61925.210938], [55.49662, 13168.043945], [57.07082, 59767.640625], [60.056419, 335307.25], [60.381321, 48469.402344], [60.384689, 323663.0625], [64.110321, 10426.279297], [67.054993, 169784.0625], [68.050247, 19425.966797], [69.070633, 168621.125], [70.065826, 1512444.75], [71.049789, 27758.021484], [71.086166, 84548.882812], [72.081444, 372674.71875], [79.054817, 163768.0625], [81.070442, 1268467.375], [83.086029, 182248.765625], [85.101646, 35501.179688], [87.079483, 13210.152344], [88.502327, 10477.060547], [89.314362, 9706.881836], [91.054642, 189109.171875], [92.553253, 86401.921875], [93.070312, 362008.4375], [93.07605, 20664.478516], [95.04953, 24002.123047], [95.079681, 24227.275391], [95.085953, 763307.375], [97.076309, 265523.65625], [97.101486, 149387.390625], [98.060417, 116518.398438], [99.044258, 23494.279297], [100.920967, 12327.501953], [105.070129, 324332.34375], [107.085777, 384722.0625], [109.093613, 12292.697266], [109.101379, 568114.75], [109.472473, 10443.65625], [110.096672, 402663.65625], [111.116997, 128380.992188], [111.671387, 11387.450195], [112.081032, 13718.610352], [112.087097, 773958.0], [113.071503, 32281.259766], [114.055099, 106656.242188], [114.102707, 1486860.875], [115.086838, 36605.117188], [116.064278, 21282.042969], [116.070709, 1171948.5], [117.069977, 38372.699219], [119.07708, 16300.959961], [119.085617, 321718.21875], [121.092537, 11492.40332], [121.10125, 334652.21875], [123.11676, 232377.109375], [125.132584, 45857.070312], [130.089722, 16793.939453], [130.097397, 876554.6875], [131.085358, 77631.734375], [131.129395, 29083.294922], [133.101013, 336119.53125], [135.11673, 468361.65625], [135.862595, 22829.341797], [137.132324, 100008.84375], [140.081497, 36316.035156], [141.065628, 17061.402344], [145.101151, 131346.59375], [147.107224, 12818.056641], [147.116562, 787757.8125], [147.128372, 27076.507812], [149.132355, 359483.46875], [149.144562, 15764.423828], [151.148453, 54056.3125], [151.206284, 12326.260742], [154.086029, 320775.625], [154.098297, 23985.611328], [157.108429, 74918.539062], [158.092178, 1896321.375], [159.116302, 116149.023438], [161.120819, 7721.17334], [161.132156, 648653.3125], [163.14798, 122874.632812], [165.163269, 55863.65625], [169.144836, 20522.496094], [173.131958, 74945.023438], [174.110641, 13176.304688], [175.118698, 3971290.25], [175.147232, 323113.46875], [175.159378, 9642.631836], [177.163559, 61115.027344], [179.179123, 41758.328125], [187.147659, 91003.914062], [189.163437, 116769.734375], [191.179276, 27695.425781], [193.195419, 42723.589844], [201.163254, 139146.109375], [203.179504, 93188.359375], [205.195099, 44292.59375], [207.210968, 47272.9375], [215.179016, 157029.453125], [217.194733, 75724.8125], [219.210526, 65119.101562], [229.194611, 99856.359375], [231.210236, 15323.154297], [233.088776, 11998.054688], [233.226135, 57347.390625], [243.210602, 133382.921875], [245.22493, 13122.254883], [247.24147, 33859.59375], [257.22525, 74929.664062], [259.240784, 93945.828125], [261.25708, 28111.113281], [273.257355, 55346.367188], [285.258514, 14004.838867], [287.273468, 69975.851562], [291.796509, 15258.74707], [301.289062, 24639.445312], [313.287506, 24241.726562], [369.3508, 583557.25], [386.37851, 25097.992188], [395.111328, 14954.296875], [440.424042, 318335.5625], [480.427826, 15399.1875], [482.447723, 12757.222656], [483.42746, 33062.148438], [484.413666, 654578.5625], [497.455017, 91680.273438], [499.472198, 243501.65625], [525.452148, 125615.40625], [526.438049, 16396.068359], [543.461853, 6280199.0], [543.631042, 47423.644531]], "ms2_explained_intensity": 0.7356}, {"metadata": {"COMPOUND_NAME": "Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "565.445000", "EXACTMASS": "542.456", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-31(35)36-19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29H,6-10,12-20,34H2,1-5H3,(H,38,39)(H3,35,36,37)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426881", "EXTRACTSCAN": "1495", "SCANS": "384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "384", "INCHIAUX": "KNQXKHKUVZXSNR-CFMQKZFLSA-N", "FORMULA": "C33H58N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-066s-1600090000-f777c705fdeed2ee4e1e"}, "peaks": [[52.379581, 1480.934448], [53.958981, 1637.442749], [61.169971, 1586.35437], [62.826839, 3419.047119], [77.814987, 1595.011597], [81.070267, 1838.069702], [92.549591, 10809.927734], [103.094391, 1765.607788], [108.027023, 1839.348877], [121.534927, 2127.662109], [126.938293, 1825.707642], [137.068405, 2858.020264], [138.052185, 4608.243652], [161.688416, 1983.291626], [162.063629, 21615.455078], [166.767181, 1750.010986], [179.089966, 19062.138672], [180.074112, 25982.800781], [197.1008, 19279.029297], [421.738403, 2202.645996], [505.411407, 24727.53125], [506.393372, 12571.021484], [547.434143, 29991.359375], [565.444031, 69043.804688]], "ms2_explained_intensity": 0.6119}, {"metadata": {"COMPOUND_NAME": "Asparagine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "503.420000", "EXACTMASS": "502.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H54N2O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(33-27(29(35)36)18-28(32)34)13-15-30(21,4)26(23)14-16-31(24,25)5/h19-27,33H,6-18H2,1-5H3,(H2,32,34)(H,35,36)/t20-,21?,22?,23+,24-,25+,26+,27?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426882", "EXTRACTSCAN": "1496", "SCANS": "385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "385", "FORMULA": "C31H54N2O3", "INCHIAUX": "YFUCLMDWHQNMBV-JHKIVJHGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0ue9-5910040000-2fd1528f59d0e537c003"}, "peaks": [[51.601749, 3954.006592], [51.668869, 5131.650391], [52.421211, 4391.86084], [53.039219, 4617.449707], [55.052639, 6384.802246], [55.05508, 61355.257812], [55.932468, 21238.273438], [55.93549, 150260.15625], [57.06823, 4884.567871], [57.07074, 60353.046875], [60.045238, 5384.477051], [60.901699, 4420.621582], [62.30238, 5532.987305], [65.039543, 6177.668457], [67.051529, 8056.423828], [67.05497, 125329.953125], [69.07061, 115191.429688], [70.029449, 12230.904297], [71.08625, 69636.46875], [74.020439, 9890.989258], [74.02433, 119308.992188], [79.05481, 69064.453125], [80.064209, 4315.367676], [80.220619, 4332.130859], [81.070488, 497497.5], [81.074471, 6464.369629], [81.075577, 9222.461914], [82.073669, 17652.501953], [83.086082, 266891.96875], [85.101822, 32770.578125], [87.055817, 437001.53125], [88.03978, 59694.636719], [88.044777, 7886.157715], [91.054497, 28656.804688], [92.550537, 47976.894531], [93.070343, 190000.421875], [94.073448, 6245.473633], [95.050148, 6088.066406], [95.085983, 696754.625], [95.090477, 13823.397461], [96.089287, 14749.084961], [97.095596, 10396.821289], [97.101562, 141884.96875], [98.023987, 6162.870605], [105.07016, 46200.160156], [106.073402, 11740.943359], [107.078346, 9235.016602], [107.085777, 243560.84375], [108.089218, 8307.682617], [108.641518, 5756.75], [109.101433, 525143.625], [110.104889, 13461.647461], [111.117104, 111119.820312], [112.120537, 6273.789062], [116.034378, 130582.039062], [119.085854, 37747.589844], [120.089439, 6225.161621], [121.092247, 9827.067383], [121.101273, 316471.25], [122.104889, 10881.144531], [123.107727, 9566.474609], [123.116837, 241660.546875], [124.120354, 5977.579102], [125.132568, 57710.09375], [125.852249, 6276.32959], [131.085129, 7188.068359], [133.060699, 1922053.75], [133.100784, 56425.347656], [134.045105, 9238.004883], [134.104706, 6667.472168], [135.065521, 5826.621582], [135.11673, 436885.375], [136.120117, 17756.300781], [137.13237, 107524.890625], [137.142029, 9664.165039], [139.148224, 7203.717285], [147.116669, 117551.773438], [148.120361, 32022.5625], [149.132401, 472533.34375], [150.135483, 16664.900391], [151.147934, 82939.875], [159.11702, 13773.540039], [161.132156, 100438.679688], [162.135086, 27194.628906], [163.147964, 285458.1875], [164.150833, 8745.072266], [165.163681, 60254.230469], [166.167023, 5797.423828], [175.147644, 54966.0625], [176.151489, 11514.292969], [177.163559, 107700.398438], [179.179214, 37377.320312], [185.740616, 5181.805176], [188.151703, 6887.250488], [189.163727, 95977.890625], [191.179306, 38000.121094], [193.195053, 55421.316406], [203.179245, 130124.84375], [205.194717, 41513.8125], [207.210312, 43173.0], [215.179337, 7206.263672], [216.184006, 6723.436523], [217.194687, 93633.195312], [219.210754, 32041.929688], [221.226318, 16368.848633], [231.210709, 36458.015625], [233.226196, 15376.530273], [235.241882, 10591.345703], [243.21167, 6259.887695], [244.214569, 6143.748047], [245.227295, 28837.126953], [247.24144, 37440.261719], [249.25589, 6769.703125], [257.224335, 8993.402344], [259.240784, 25815.898438], [261.256989, 57309.328125], [273.257324, 6485.110352], [275.272644, 44268.542969], [287.27359, 14451.786133], [289.288666, 21574.244141], [301.288818, 8590.695312], [315.30307, 10994.135742], [369.351318, 22947.923828], [370.353638, 59044.820312], [371.365417, 249601.203125], [444.383118, 128747.234375], [457.416046, 27300.976562], [486.389771, 6336.40332], [503.419708, 2897340.5], [503.499969, 12351.938477], [513.054077, 5947.968262]], "ms2_explained_intensity": 0.711}, {"metadata": {"COMPOUND_NAME": "Asparagine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "503.419000", "EXACTMASS": "502.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H54N2O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(33-27(29(35)36)18-28(32)34)13-15-30(21,4)26(23)14-16-31(24,25)5/h19-27,33H,6-18H2,1-5H3,(H2,32,34)(H,35,36)/t20-,21?,22?,23+,24-,25+,26+,27?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426883", "EXTRACTSCAN": "1497", "SCANS": "386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "386", "FORMULA": "C31H54N2O3", "INCHIAUX": "YFUCLMDWHQNMBV-JHKIVJHGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0ue9-4900040000-48615e40edf97941692c"}, "peaks": [[50.93885, 3107.209961], [51.313869, 3383.735596], [55.052601, 5688.776367], [55.05508, 50668.28125], [55.93248, 17204.765625], [55.935532, 128639.375], [57.068661, 3820.064209], [57.070751, 44005.441406], [59.358582, 3381.28125], [59.36174, 3269.013428], [67.051552, 6609.577637], [67.05497, 106367.859375], [69.070587, 98509.757812], [70.029404, 17854.945312], [71.086273, 51234.496094], [71.092171, 3259.760986], [74.02433, 112850.859375], [74.573021, 3627.230225], [76.040359, 4038.723633], [79.054764, 52813.597656], [81.070473, 369206.40625], [82.073914, 8499.844727], [83.078484, 4901.073242], [83.086113, 196496.5625], [83.093452, 4517.09375], [85.1017, 25197.53125], [86.983292, 3242.894287], [87.055817, 524237.65625], [88.034698, 6818.809082], [88.039841, 72561.148438], [88.536873, 4061.079834], [89.218483, 3787.598389], [90.037727, 10804.211914], [91.054497, 18968.023438], [92.548141, 9660.683594], [92.55442, 15160.211914], [93.070351, 137068.9375], [93.394707, 3528.087646], [95.049507, 4227.368164], [95.08596, 541561.375], [96.089447, 11294.829102], [97.096733, 3366.629639], [97.10157, 129967.570312], [98.024567, 4572.38623], [105.070091, 34268.816406], [106.073853, 4367.324707], [107.078407, 6942.62207], [107.085823, 190909.140625], [108.088852, 4397.341797], [109.095787, 8352.021484], [109.101418, 449257.15625], [109.836433, 3857.923584], [110.104828, 9556.624023], [111.117073, 94861.304688], [114.055443, 6409.657715], [116.034401, 163342.890625], [118.032433, 19560.572266], [119.085541, 30785.037109], [121.092422, 8237.818359], [121.101288, 256144.671875], [121.110313, 7521.561035], [122.104988, 8398.261719], [123.10746, 5615.402344], [123.110031, 2922.991455], [123.116859, 198216.484375], [125.132423, 33788.683594], [125.852577, 5628.95752], [133.040298, 13300.208008], [133.052567, 31312.642578], [133.060699, 2079154.625], [133.100555, 41823.023438], [134.105026, 5775.949707], [135.101303, 4734.586914], [135.116684, 335683.25], [136.12056, 8998.125977], [137.123306, 3575.526855], [137.132324, 109544.476562], [145.101059, 6028.294922], [147.116684, 95261.1875], [148.120026, 8647.757812], [149.122787, 7859.235352], [149.132355, 396239.78125], [150.135742, 7595.924316], [151.147888, 68841.929688], [160.119736, 4677.106445], [161.132355, 75147.757812], [162.135925, 15490.585938], [163.137268, 4217.436035], [163.147919, 238367.265625], [163.161789, 8204.974609], [164.151871, 6318.575684], [165.163437, 48947.691406], [173.132736, 4318.384277], [175.133209, 6633.601074], [175.147766, 57792.253906], [175.161621, 6230.620605], [176.151535, 6283.487793], [177.163651, 104971.359375], [177.179062, 5527.452148], [179.179337, 34925.132812], [187.148117, 7883.289062], [189.163605, 90936.734375], [191.179138, 41312.140625], [193.195068, 42679.023438], [201.164291, 4542.192383], [203.179092, 113726.523438], [203.197037, 7346.382324], [205.19487, 29741.826172], [207.210495, 42073.847656], [215.180191, 8755.745117], [217.195023, 73126.015625], [218.196579, 4260.598145], [219.210068, 26952.462891], [221.226837, 11572.083984], [231.210434, 33591.804688], [233.226547, 14356.632812], [235.242294, 14156.319336], [243.211563, 7696.928223], [244.214752, 4336.335938], [245.22641, 30574.953125], [247.240997, 20150.208984], [248.243713, 4831.067871], [249.25705, 5165.431152], [257.226624, 5762.041504], [259.24173, 25811.042969], [261.257263, 45369.707031], [273.257172, 6207.879395], [275.272369, 25025.412109], [287.273376, 10440.599609], [289.287933, 23076.351562], [315.303101, 8069.107422], [329.319672, 5823.601562], [369.350098, 33598.765625], [370.35379, 22889.386719], [371.366058, 216136.203125], [386.38324, 7768.405762], [408.139282, 4220.717285], [444.383331, 113972.671875], [457.415039, 17877.162109], [473.273895, 4125.479492], [486.39386, 5233.091309], [503.223633, 5573.561035], [503.267822, 12231.951172], [503.419586, 2499932.5]], "ms2_explained_intensity": 0.7229}, {"metadata": {"COMPOUND_NAME": "Asparagine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "501.404000", "EXACTMASS": "500.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H52N2O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(33-27(29(35)36)18-28(32)34)13-15-30(21,4)26(23)14-16-31(24,25)5/h9,19-20,22-27,33H,6-8,10-18H2,1-5H3,(H2,32,34)(H,35,36)/t20-,22?,23+,24-,25+,26+,27?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426884", "EXTRACTSCAN": "1498", "SCANS": "387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "387", "FORMULA": "C31H52N2O3", "INCHIAUX": "NUFBTJTTZURZNI-NIYVHLAUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0uea-4911020000-0af37e6f85a6f0c038c2"}, "peaks": [[52.306671, 5205.217285], [53.039341, 5610.933105], [55.055069, 57400.082031], [55.70858, 22277.501953], [55.711559, 143981.375], [57.070709, 77243.015625], [65.801277, 6478.020996], [67.051552, 9983.083008], [67.054977, 168349.421875], [68.050117, 19088.222656], [69.07061, 162349.359375], [69.197403, 7109.346191], [70.029327, 8640.308594], [70.065659, 7406.918945], [71.086227, 63879.800781], [73.228203, 6369.366211], [74.024277, 71386.5], [78.383003, 6143.466309], [79.054802, 148116.46875], [80.05011, 13849.133789], [81.070473, 1386469.5], [82.065758, 10824.063477], [83.08609, 214128.859375], [83.091103, 10049.453125], [85.101799, 43298.957031], [87.055794, 289636.09375], [88.039879, 37441.855469], [91.054733, 146147.734375], [92.55278, 43290.429688], [93.070358, 396907.0], [93.146149, 7172.785645], [95.049477, 23390.044922], [95.085953, 718450.875], [95.092293, 16405.427734], [97.101547, 147526.125], [105.070137, 386975.40625], [107.078346, 12750.634766], [107.085762, 424703.25], [109.09359, 15991.96582], [109.095757, 10548.225586], [109.101418, 560136.875], [110.060364, 9970.650391], [111.117027, 129251.851562], [112.039268, 17198.503906], [114.055229, 28822.162109], [115.054268, 7838.694824], [115.881317, 6740.490234], [116.034286, 79133.742188], [116.070877, 25382.865234], [117.070343, 21190.306641], [119.07283, 8924.666992], [119.085617, 365635.75], [121.092453, 12808.961914], [121.101219, 275813.3125], [123.116852, 242072.09375], [125.071136, 10769.166016], [125.132492, 62550.839844], [125.34903, 9328.181641], [126.054871, 56370.050781], [131.085297, 79022.921875], [133.060684, 1338492.5], [133.101044, 392587.75], [135.101608, 12193.992188], [135.116684, 683563.125], [137.132401, 115404.65625], [139.148346, 12133.624023], [143.085709, 9070.84668], [145.101028, 137739.421875], [147.104279, 14679.333984], [147.1073, 11189.967773], [147.116592, 767416.8125], [149.123123, 4972.241699], [149.132324, 375659.625], [149.144562, 10829.032227], [151.147797, 90494.679688], [154.049591, 86630.234375], [154.085739, 10291.942383], [157.101303, 11385.283203], [159.116714, 149393.671875], [161.121185, 15680.956055], [161.132233, 901204.125], [163.147736, 129614.851562], [165.163666, 73519.484375], [168.066422, 7273.958008], [171.076126, 189790.390625], [171.09108, 9393.907227], [171.116928, 11511.02832], [173.132065, 104612.5], [175.1353, 5963.044922], [175.147827, 393498.71875], [175.163635, 14215.386719], [177.163589, 58516.492188], [179.178864, 60145.816406], [185.132523, 14725.004883], [186.139832, 9673.421875], [187.147842, 133799.671875], [189.163467, 155938.59375], [189.179291, 10980.836914], [191.179382, 36780.175781], [193.194885, 83090.109375], [199.14772, 11932.589844], [201.163422, 192421.28125], [203.179398, 145024.703125], [205.19487, 59246.351562], [207.210266, 54951.742188], [213.12262, 7992.055664], [213.164795, 7113.588867], [215.179092, 188705.75], [217.194794, 101667.929688], [219.210373, 69344.320312], [221.226761, 22278.15625], [229.194595, 125247.804688], [229.215317, 13149.923828], [231.210159, 11546.693359], [233.22551, 82620.648438], [235.241119, 12181.589844], [241.195465, 8889.929688], [243.210342, 171177.15625], [243.235168, 12202.589844], [245.22699, 37858.671875], [247.242584, 38091.042969], [255.210281, 17747.644531], [257.226227, 108235.40625], [259.24118, 115617.5], [261.256714, 51770.097656], [271.241913, 17197.990234], [273.25708, 82267.21875], [275.273132, 20468.400391], [284.236389, 7798.486816], [285.257416, 17564.267578], [287.27243, 93070.75], [289.287811, 19881.177734], [299.273224, 19551.90625], [301.288208, 58808.75], [303.305145, 13019.677734], [313.289612, 29259.505859], [327.302917, 17331.976562], [367.335236, 25433.587891], [368.338623, 8267.263672], [369.350677, 1037527.3125], [396.361511, 47588.535156], [424.358154, 10177.932617], [442.366699, 255112.28125], [442.428589, 10223.518555], [455.399139, 25473.220703], [484.377899, 16451.652344], [501.40387, 2862948.0], [502.406738, 13682.959961]], "ms2_explained_intensity": 0.8143}, {"metadata": {"COMPOUND_NAME": "Asparagine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "523.386000", "EXACTMASS": "500.398", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H52N2O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(33-27(29(35)36)18-28(32)34)13-15-30(21,4)26(23)14-16-31(24,25)5/h9,19-20,22-27,33H,6-8,10-18H2,1-5H3,(H2,32,34)(H,35,36)/t20-,22?,23+,24-,25+,26+,27?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426885", "EXTRACTSCAN": "1499", "SCANS": "388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "388", "FORMULA": "C31H52N2O3", "INCHIAUX": "NUFBTJTTZURZNI-NIYVHLAUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00di-1400290000-4e1cb84562a56653db8b"}, "peaks": [[51.594082, 3698.865967], [58.15078, 2136.193604], [58.1539, 22654.585938], [69.096024, 1598.68689], [72.189827, 1702.370361], [75.403267, 2065.732178], [81.070282, 6602.867188], [90.171997, 1957.158325], [92.550667, 12578.744141], [95.085922, 2730.243652], [105.070213, 2032.764893], [109.101463, 2478.421875], [110.021492, 4075.472168], [116.376762, 1944.105225], [120.989609, 5149.668945], [138.007355, 1397.106567], [138.015961, 91857.53125], [147.116333, 5128.944824], [155.04248, 126767.625], [297.182678, 2152.144775], [390.966919, 2381.42334], [420.358917, 10458.883789], [438.370148, 9178.536133], [464.348846, 79716.078125], [479.395935, 29355.935547], [523.385864, 432319.59375], [524.387146, 6033.331055]], "ms2_explained_intensity": 0.4357}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.420000", "EXACTMASS": "517.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(33-28(30(36)37)13-14-29(34)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,33H,6-19H2,1-5H3,(H,34,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426886", "EXTRACTSCAN": "1500", "SCANS": "389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "389", "FORMULA": "C32H55NO4", "INCHIAUX": "WZTUTBYVVVSUPJ-NQAIAMTDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-014i-4910050000-16a998678ff820f38214"}, "peaks": [[51.64994, 1438.885986], [52.538811, 1668.624878], [55.054951, 6605.450684], [57.07056, 2776.794678], [57.602051, 15986.825195], [64.792953, 1619.142334], [67.055023, 10612.950195], [67.32061, 1830.15332], [69.07061, 18049.019531], [70.065788, 19503.185547], [71.086113, 6724.655273], [72.047607, 1796.325073], [75.597397, 2587.064697], [79.054588, 6476.630859], [81.070457, 45255.71875], [83.086082, 20855.599609], [84.044868, 20120.257812], [85.101624, 1836.197754], [90.037331, 6257.606934], [92.548233, 3761.449707], [92.554451, 6178.932617], [93.07019, 13890.563477], [95.085899, 74444.109375], [96.088821, 2098.945557], [97.101547, 16638.675781], [102.05529, 11282.941406], [105.069923, 7080.770508], [107.085747, 26137.662109], [109.101387, 51983.515625], [109.108917, 2314.855469], [111.117157, 11585.119141], [114.055267, 16166.59375], [115.062981, 3698.557617], [116.070686, 38895.636719], [118.032227, 2550.340088], [119.085297, 6599.066895], [121.101257, 31715.404297], [123.080818, 3285.868164], [123.116928, 21332.414062], [125.132668, 6073.946777], [130.049728, 31338.017578], [131.053085, 1883.951782], [132.047638, 2118.030762], [133.100784, 5987.459473], [135.116608, 37988.167969], [136.120209, 2557.053711], [137.132172, 12765.399414], [145.101395, 3259.189453], [147.076599, 4946.805176], [147.116867, 14911.613281], [148.060196, 62363.34375], [149.132263, 52870.382812], [150.058105, 6525.724609], [151.147919, 10701.475586], [154.085968, 7031.017578], [159.116867, 3021.908936], [161.132462, 11883.630859], [161.143982, 2102.431641], [163.147614, 24596.371094], [165.163605, 6605.163086], [175.147552, 10272.000977], [177.163376, 12073.603516], [179.179138, 4730.156738], [189.163528, 9090.114258], [191.180069, 3708.161377], [193.195465, 5673.72998], [196.098145, 1993.849854], [203.179443, 19328.822266], [205.194824, 6012.105469], [207.210205, 4663.993652], [208.205643, 3652.01001], [210.148376, 12604.329102], [215.178741, 4671.190918], [217.195145, 9734.625977], [219.210342, 5370.54248], [221.226196, 2269.002441], [231.211502, 4617.276855], [233.2267, 2143.783936], [238.142685, 14739.628906], [243.211578, 3855.094727], [245.226257, 3324.641602], [247.241943, 1993.54541], [261.257629, 4808.01709], [270.203735, 2059.900391], [275.27359, 2283.954346], [345.058655, 2115.109619], [369.350189, 7271.967773], [371.320404, 4388.888672], [371.364655, 23154.583984], [386.342926, 2389.461426], [456.418976, 24412.421875], [484.41333, 4249.681641], [486.393646, 9216.076172], [500.407715, 4913.175781], [501.41748, 2718.630127], [518.418701, 365753.4375], [519.419556, 6445.53125]], "ms2_explained_intensity": 0.6727}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.420000", "EXACTMASS": "517.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(33-28(30(36)37)13-14-29(34)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,33H,6-19H2,1-5H3,(H,34,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426887", "EXTRACTSCAN": "1501", "SCANS": "390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "390", "FORMULA": "C32H55NO4", "INCHIAUX": "WZTUTBYVVVSUPJ-NQAIAMTDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-014i-5920250000-67c6b39c3738dae24697"}, "peaks": [[50.712749, 4470.842285], [54.043221, 2389.972656], [54.819401, 1655.13208], [55.054852, 3815.227783], [57.070259, 3474.976318], [57.601871, 15993.78125], [57.60574, 3491.55127], [59.690559, 1611.677002], [67.054642, 5822.292969], [68.049759, 3560.335205], [69.070183, 8017.5625], [70.065857, 78700.539062], [70.870041, 2158.399658], [71.085892, 2069.726074], [78.742233, 1666.084106], [79.054413, 3630.244385], [81.070511, 16166.571289], [82.065437, 2478.962402], [83.086197, 9364.787109], [84.080948, 2289.063477], [85.017067, 1999.127808], [86.096977, 38672.761719], [91.054092, 5899.086426], [92.550308, 8260.016602], [93.070488, 9641.30957], [95.085983, 51135.808594], [96.081047, 1873.667236], [97.101608, 3958.124023], [105.069992, 9353.595703], [107.085983, 12621.523438], [109.101387, 12042.352539], [110.096352, 2357.870117], [111.116882, 2574.867432], [114.05513, 59556.609375], [114.063057, 3441.830322], [115.063087, 13621.519531], [116.07077, 107646.523438], [117.069481, 2585.664551], [117.361198, 1888.859131], [119.084846, 8638.386719], [121.101173, 10511.339844], [123.079613, 5986.530273], [123.116348, 6819.283203], [124.111641, 2436.22998], [131.08493, 4919.106934], [132.092712, 3129.573975], [132.101746, 43014.613281], [133.1008, 10834.870117], [135.116943, 17509.087891], [143.085037, 2481.973389], [145.10112, 11489.623047], [147.116364, 16832.261719], [149.131485, 8264.824219], [153.978378, 2197.500977], [154.0755, 2420.04126], [154.085968, 26905.267578], [156.100098, 2912.107422], [157.100861, 2440.335205], [159.115768, 9001.814453], [161.132309, 15084.232422], [163.146973, 6041.487793], [166.15799, 7648.137695], [170.116135, 2489.513916], [173.131912, 4924.739746], [175.147095, 4950.516113], [177.163147, 3148.009277], [185.132233, 1905.446045], [187.147293, 2809.956299], [189.16275, 4312.056152], [193.194107, 2185.079834], [196.096573, 2704.707275], [199.147202, 2284.963623], [201.162292, 5638.458008], [203.17897, 3431.97876], [208.205887, 12726.520508], [210.148621, 45776.15625], [215.178238, 3958.616943], [229.194092, 3313.428223], [238.143478, 24128.828125], [242.811646, 2272.070801], [247.240829, 2624.986572], [248.349304, 2123.963379], [251.668961, 2109.13916], [271.243408, 1991.64917], [327.055847, 2258.544434], [327.301758, 2402.617432], [369.353424, 9564.319336], [374.266418, 2396.127441], [400.355743, 3456.151367], [406.767426, 2328.093994], [438.405914, 4706.70752], [456.418945, 92635.367188], [472.373749, 2802.225342], [486.39386, 40722.859375], [500.402039, 19001.388672], [501.409088, 6069.148438], [518.414124, 265707.3125], [535.781555, 2406.568359]], "ms2_explained_intensity": 0.6706}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.419000", "EXACTMASS": "517.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(33-28(30(36)37)13-14-29(34)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,33H,6-19H2,1-5H3,(H,34,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426888", "EXTRACTSCAN": "1502", "SCANS": "391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "391", "FORMULA": "C32H55NO4", "INCHIAUX": "WZTUTBYVVVSUPJ-NQAIAMTDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-014i-4913140000-d62f5b568649780b46ba"}, "peaks": [[50.713032, 5382.58252], [53.3736, 1897.921021], [53.998459, 1816.213623], [55.054989, 7182.235352], [55.600651, 1890.171753], [57.07066, 6688.438477], [57.602089, 29378.923828], [64.935364, 2139.71582], [67.055, 17898.480469], [68.050087, 5572.977051], [69.070633, 16145.165039], [70.065857, 115344.351562], [71.086121, 9255.389648], [72.679482, 2134.699951], [79.054802, 15221.154297], [81.070518, 45189.808594], [81.075157, 4933.802246], [82.065483, 7017.913574], [83.073334, 3403.659912], [83.086159, 21161.492188], [84.081337, 6452.337402], [85.101372, 3676.792236], [87.031532, 2769.095459], [90.037781, 3142.613281], [91.054718, 12122.392578], [92.549553, 12112.772461], [92.555923, 3344.642822], [93.070358, 36627.085938], [94.077843, 4459.414551], [95.04969, 4168.36084], [95.079857, 3541.79541], [95.085999, 127931.304688], [95.090919, 1760.587524], [95.092361, 2288.673828], [96.081017, 5228.927734], [97.064613, 2850.310791], [97.101463, 14642.410156], [98.096672, 2321.16748], [105.07019, 30541.035156], [106.078827, 2492.637207], [106.08567, 1993.609131], [107.0494, 15562.083008], [107.085831, 37582.324219], [108.057373, 3192.878174], [108.08062, 4319.23877], [108.09333, 3063.638428], [109.065132, 5104.188477], [109.101448, 36359.882812], [110.096764, 3633.800049], [111.116997, 8362.818359], [114.055183, 81117.976562], [115.062859, 20580.96875], [116.070801, 170320.953125], [117.07016, 12042.521484], [118.032501, 4051.772217], [118.077438, 2484.559326], [119.085587, 25541.375], [120.093246, 3665.560547], [121.064651, 12271.176758], [121.101196, 27219.890625], [122.072861, 4554.469727], [123.080307, 13632.841797], [123.116623, 15621.349609], [124.507118, 2616.817139], [125.096046, 3264.676025], [125.131813, 3002.126709], [128.062195, 3828.265625], [129.069458, 6421.869629], [130.086319, 3212.832764], [131.08548, 21700.005859], [133.10112, 36149.828125], [135.080063, 4390.626465], [135.116776, 36933.933594], [136.087921, 15553.868164], [137.096069, 5076.124512], [137.132324, 7819.84668], [138.21434, 2438.023682], [139.009995, 2388.305908], [141.06929, 4456.547852], [142.077133, 2620.874023], [143.085617, 15640.802734], [144.092957, 5342.249023], [145.101028, 31276.392578], [147.080719, 5163.991699], [147.116745, 26262.638672], [149.096649, 2777.246094], [149.132446, 28561.685547], [151.14859, 2626.862549], [154.08609, 48802.007812], [155.085358, 3995.031006], [156.091537, 3134.907959], [156.10289, 5281.083496], [157.100861, 29367.261719], [158.109116, 11489.444336], [159.080597, 4231.544434], [159.116653, 36100.0], [160.124802, 3501.070068], [161.095978, 19772.791016], [161.13237, 15525.083984], [163.110809, 3417.258789], [163.147827, 11739.361328], [164.143219, 3209.112793], [165.163742, 3972.251221], [166.158752, 15543.180664], [169.100784, 6407.559082], [170.118011, 18962.880859], [171.116562, 10992.161133], [172.123062, 2599.930664], [173.096481, 3538.484131], [173.132935, 12663.267578], [175.111465, 9772.782227], [175.147903, 10417.293945], [177.126617, 3177.570801], [177.163727, 9571.750977], [179.179367, 3774.431885], [183.115601, 4833.563965], [185.132492, 7634.151855], [187.147736, 10966.371094], [189.126984, 4310.943359], [189.163391, 6482.759766], [191.178543, 3689.733398], [193.122543, 2550.057129], [193.196136, 2680.098877], [196.097168, 8756.293945], [197.132202, 5543.558594], [199.147598, 13235.112305], [201.163956, 8110.790039], [203.178925, 4521.452637], [204.658951, 2661.430664], [205.194626, 3336.268555], [208.205902, 18114.472656], [210.148575, 73169.992188], [211.129379, 2748.408447], [211.147491, 13379.821289], [213.163712, 8199.350586], [215.179398, 4222.626953], [217.194992, 5274.17627], [227.179489, 2733.334717], [229.158066, 7882.996582], [229.195084, 4805.263184], [231.174072, 4849.97998], [233.225632, 3823.38208], [238.142899, 17861.152344], [239.179474, 3511.758057], [241.19429, 5436.239258], [243.174866, 3841.053467], [243.211349, 5452.858887], [245.225449, 7957.855469], [247.241394, 15005.248047], [253.195816, 6473.420898], [255.210342, 3010.204346], [261.256317, 4414.335938], [271.206329, 6702.720215], [271.239594, 4328.337402], [311.278229, 2698.258545], [312.278931, 2782.995605], [313.287628, 3133.825195], [341.318512, 2822.299072], [351.303833, 11355.800781], [353.318695, 2426.106201], [355.298737, 6890.464355], [356.30658, 41599.429688], [365.319489, 5415.992676], [366.327362, 44516.871094], [367.335693, 8713.966797], [368.345581, 3959.401123], [369.266449, 5015.578613], [369.314301, 144903.421875], [384.337799, 116109.15625], [388.283051, 2990.055664], [400.355865, 8661.498047], [410.375763, 2849.074219], [438.40741, 8692.563477], [456.41922, 104279.484375], [472.372437, 3065.283203], [484.412811, 6779.335449], [486.393768, 47349.378906], [500.40744, 32226.457031], [501.417725, 7363.258301], [518.418823, 552893.625]], "ms2_explained_intensity": 0.7436}, {"metadata": {"COMPOUND_NAME": "Glutamic acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.404000", "EXACTMASS": "515.397", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(33-28(30(36)37)13-14-29(34)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h9,20-21,23-28,33H,6-8,10-19H2,1-5H3,(H,34,35)(H,36,37)/t21-,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426889", "EXTRACTSCAN": "1503", "SCANS": "392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "392", "FORMULA": "C32H53NO4", "INCHIAUX": "JQAPDHJRZUWJSR-SHVDTXLYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-014i-3914000000-cc66110f2f9e0598d724"}, "peaks": [[51.860989, 1808.867798], [55.055099, 11812.332031], [57.070789, 17614.714844], [57.377899, 5157.513184], [65.039383, 2555.192383], [67.054947, 30593.28125], [68.049561, 2550.220947], [69.070587, 32500.939453], [70.065826, 49148.21875], [70.536278, 2209.423828], [71.086327, 17785.429688], [75.650299, 1856.009155], [79.054787, 29367.451172], [81.070457, 157399.484375], [81.07444, 2337.477051], [83.081573, 2186.641357], [83.08609, 31182.291016], [84.044807, 7449.397949], [84.089157, 2383.787109], [85.101639, 6574.83252], [86.060387, 9078.619141], [86.096832, 11771.945312], [87.055603, 6002.245117], [91.054619, 29094.71875], [92.552948, 21898.650391], [93.064468, 3941.541504], [93.070343, 77617.640625], [94.078056, 8638.368164], [95.049438, 7683.388672], [95.079773, 5552.4375], [95.085953, 148738.0], [95.090714, 2491.934326], [95.092339, 3351.811523], [97.101471, 28443.205078], [102.055252, 4344.93457], [105.070198, 63137.476562], [107.049438, 27148.650391], [107.085777, 73032.929688], [108.05722, 9300.34082], [108.093697, 3052.526611], [109.065002, 5255.370605], [109.101402, 78662.90625], [111.080772, 5946.10791], [111.117088, 25892.724609], [114.055, 6737.138184], [116.033997, 2901.490234], [116.070747, 321882.40625], [117.070129, 15764.929688], [118.077797, 7948.046387], [119.085716, 51295.996094], [120.093262, 4156.581543], [121.065018, 28416.732422], [121.101257, 63550.546875], [122.072441, 4884.706055], [123.080559, 18291.669922], [123.116837, 44409.382812], [125.132423, 6621.758301], [125.827377, 2230.809082], [128.062485, 2977.898438], [129.070084, 13027.003906], [130.049606, 9867.795898], [131.085434, 39187.191406], [132.065643, 39122.878906], [132.101608, 10403.124023], [133.060516, 23796.626953], [133.101028, 73876.523438], [134.108978, 4212.484375], [135.080292, 7894.889648], [135.106262, 3436.14624], [135.116745, 95002.117188], [135.125, 1679.980713], [135.127472, 2545.12085], [136.088257, 26078.078125], [137.096237, 3299.770752], [137.132034, 20962.201172], [139.074799, 3985.108643], [141.069519, 7127.41748], [142.07692, 4046.983887], [143.085419, 56436.863281], [144.093079, 7186.174805], [145.064468, 3790.192871], [145.100937, 49113.980469], [146.109238, 3370.80127], [147.080139, 10339.514648], [147.116623, 77030.59375], [147.128357, 3158.353516], [148.060089, 30881.544922], [148.087646, 2756.363037], [149.09581, 8270.514648], [149.132339, 55567.503906], [151.074844, 3352.49707], [151.147934, 13624.330078], [155.084869, 13495.350586], [156.092987, 15712.507812], [157.101013, 48585.035156], [158.108902, 27125.978516], [159.080444, 8183.79541], [159.103439, 3686.552246], [159.116592, 73054.25], [160.124634, 5193.641602], [161.095932, 36330.785156], [161.132233, 63819.148438], [163.111588, 6234.100098], [163.148041, 27602.376953], [165.163391, 9493.413086], [168.065002, 4748.219727], [169.100891, 13917.111328], [170.107925, 3316.4729], [171.116165, 24344.285156], [172.124939, 4201.743652], [173.095612, 5951.449219], [173.132248, 30371.570312], [175.111816, 17896.486328], [175.147919, 34104.421875], [176.119049, 6678.51416], [177.127548, 8478.631836], [177.163437, 17615.507812], [179.179001, 8877.592773], [183.116089, 13909.157227], [185.132019, 14082.389648], [186.075684, 10645.537109], [187.111038, 5706.657227], [187.14772, 17977.232422], [189.127853, 5825.10498], [189.163422, 14454.811523], [191.179337, 8636.742188], [193.12265, 3718.516113], [193.194901, 12104.236328], [197.132751, 14991.939453], [198.139587, 3806.613281], [199.148331, 16720.755859], [199.370941, 2797.031982], [201.127106, 6313.913574], [201.163727, 24167.013672], [203.143066, 5111.767578], [203.179123, 14043.855469], [205.194702, 10999.263672], [206.203278, 3231.950928], [207.210831, 8861.77832], [211.147827, 35027.0], [212.156158, 4098.793457], [213.163284, 13455.838867], [215.142929, 6638.358887], [215.178314, 12760.929688], [217.194595, 8755.350586], [218.348053, 2565.679443], [219.21077, 12429.124023], [221.224976, 3418.480957], [225.163147, 10383.922852], [227.17865, 9009.765625], [229.158386, 19554.630859], [229.195099, 14466.307617], [231.210861, 5171.854004], [233.226044, 11776.491211], [239.178894, 6924.622559], [240.105164, 5484.594727], [241.194153, 3463.490234], [243.173615, 5509.814453], [243.210388, 18617.451172], [245.22583, 8305.342773], [246.232193, 5763.178223], [247.241562, 45437.480469], [253.194687, 21088.388672], [255.209412, 2566.797607], [257.191345, 3812.388672], [257.225067, 12220.525391], [259.241058, 12593.119141], [261.257996, 5907.621582], [271.204346, 16216.724609], [271.240112, 4473.263672], [273.256531, 5159.152344], [275.271515, 3332.438477], [281.225494, 3690.50293], [285.257965, 4585.501465], [287.27298, 7205.257324], [289.289337, 2937.379639], [299.236603, 3041.865967], [301.288757, 3126.990723], [303.269257, 5119.469727], [312.279999, 3376.747314], [313.287842, 10884.483398], [327.303314, 3156.349609], [339.303375, 3265.891113], [341.319244, 6644.657227], [351.304474, 16549.958984], [355.297913, 20559.326172], [356.306396, 124092.671875], [356.341522, 4044.824463], [365.319977, 10838.867188], [366.327271, 93686.664062], [367.333984, 22310.533203], [369.313202, 382470.6875], [369.351929, 60160.132812], [383.330261, 5384.286621], [384.337616, 292715.96875], [384.389893, 5641.342773], [516.404114, 152708.96875]], "ms2_explained_intensity": 0.9089}, {"metadata": {"COMPOUND_NAME": "Glutamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "517.435000", "EXACTMASS": "516.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H56N2O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(30(36)37)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,34H,6-19H2,1-5H3,(H2,33,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426890", "EXTRACTSCAN": "1504", "SCANS": "393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "393", "FORMULA": "C32H56N2O3", "INCHIAUX": "FXGIWOXNDUGHSL-NQAIAMTDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0159-4900060000-2d4f28b2adf4280c2713"}, "peaks": [[52.1483, 1873.233765], [53.694241, 1685.907227], [55.054909, 6980.11084], [57.07061, 8473.970703], [57.489571, 3839.539795], [57.492691, 38290.601562], [57.656471, 1716.371582], [61.43985, 1712.539062], [66.155869, 2070.205322], [67.054909, 18179.193359], [69.070648, 21233.96875], [71.085999, 8516.740234], [79.054764, 7474.748535], [81.070427, 57071.167969], [83.086113, 29041.458984], [84.039886, 4683.87793], [84.044968, 95682.851562], [85.02874, 3818.591309], [85.101738, 6413.629395], [90.037598, 9577.570312], [90.135002, 2107.108154], [92.553902, 8476.697266], [93.070236, 24188.601562], [95.08596, 85725.84375], [96.089081, 2427.57251], [97.101578, 17777.482422], [98.266403, 2038.175781], [101.071213, 17461.634766], [102.055328, 3760.744873], [105.070038, 3306.317383], [107.085747, 30926.013672], [109.093697, 2261.630127], [109.10144, 59582.800781], [109.106827, 1207.54248], [109.109009, 2236.373047], [110.104683, 3903.894775], [111.117188, 19353.205078], [118.032127, 18380.839844], [119.085449, 3443.132812], [121.101196, 32733.607422], [123.116837, 36905.046875], [125.132362, 6087.017578], [129.356644, 3419.761719], [130.049789, 336203.03125], [133.060654, 7077.912109], [133.100937, 7706.319824], [135.116653, 56640.761719], [136.12001, 3113.555176], [137.132034, 17049.966797], [147.066956, 3455.137451], [147.076202, 165953.78125], [147.116531, 11020.34375], [148.120621, 2606.278564], [149.132309, 56421.402344], [150.135681, 8748.243164], [151.148178, 11994.564453], [161.132568, 9907.81543], [163.147888, 38775.710938], [165.163483, 10051.74707], [175.148026, 7197.94873], [176.151428, 2542.166016], [177.163345, 16909.28125], [179.178513, 3824.833252], [189.162582, 12945.241211], [190.165588, 2188.496094], [191.17923, 6273.273926], [193.195007, 5485.085449], [203.179443, 18834.947266], [205.195892, 3583.969971], [207.210709, 5752.015137], [217.193802, 11859.942383], [219.210297, 3824.898682], [221.226807, 2317.361084], [231.211029, 3845.736328], [232.212341, 2270.773438], [233.226181, 4350.165039], [245.226578, 3578.712402], [247.24202, 4470.068848], [259.240143, 3782.615479], [261.257629, 3044.617676], [275.273682, 3845.525391], [298.466461, 2211.448486], [306.527588, 2297.835205], [356.50415, 2454.50708], [370.35437, 4182.708984], [371.36615, 24791.378906], [400.400543, 12954.463867], [426.412567, 2451.625488], [471.428528, 7119.144043], [489.430542, 3106.578369], [517.353516, 4370.459961], [517.435181, 732903.1875]], "ms2_explained_intensity": 0.6123}, {"metadata": {"COMPOUND_NAME": "Glutamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "517.436000", "EXACTMASS": "516.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H56N2O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(30(36)37)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,34H,6-19H2,1-5H3,(H2,33,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426891", "EXTRACTSCAN": "1505", "SCANS": "394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "394", "FORMULA": "C32H56N2O3", "INCHIAUX": "FXGIWOXNDUGHSL-NQAIAMTDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0159-4900060000-c5b1e2b7763ac25e83f0"}, "peaks": [[55.054951, 10031.241211], [55.057339, 1764.686157], [57.070541, 7755.922363], [57.48962, 5836.430176], [57.492729, 48163.195312], [59.516361, 2018.736816], [59.988838, 2070.133057], [61.875969, 1803.687012], [67.055, 19322.673828], [69.070587, 22439.904297], [71.086037, 8724.918945], [79.054916, 12927.671875], [81.070473, 83895.757812], [81.334648, 2191.743896], [83.081467, 2891.556396], [83.086143, 38682.523438], [84.044968, 123836.867188], [85.028862, 3425.99292], [85.101761, 5217.045898], [91.05455, 6790.202148], [92.550293, 21069.841797], [93.070251, 30763.453125], [95.085968, 118799.15625], [95.090973, 1718.406494], [95.092278, 2063.124512], [97.101608, 23221.761719], [101.071083, 20099.970703], [102.055206, 6085.855957], [105.070137, 5866.839844], [107.085762, 44708.996094], [109.101433, 88423.75], [109.109177, 3384.480957], [111.117264, 14774.310547], [116.070847, 7792.753418], [119.085838, 4941.668457], [121.101257, 53507.613281], [123.11689, 43567.441406], [125.132462, 6532.169922], [129.356445, 4361.543945], [130.049835, 437648.53125], [130.969452, 2182.05957], [133.101044, 8653.387695], [135.106277, 3107.378418], [135.11673, 72215.1875], [136.120514, 3997.093994], [137.13237, 19340.431641], [147.067352, 3542.747559], [147.076248, 177468.453125], [147.116577, 18362.787109], [148.120758, 3165.65332], [149.132355, 72440.507812], [150.135941, 3255.256348], [151.148193, 11447.8125], [161.132538, 15256.660156], [163.147842, 52267.246094], [165.163651, 6639.915039], [175.148254, 9119.181641], [177.163422, 17246.751953], [179.179016, 3750.457764], [189.163559, 14296.829102], [193.193954, 4789.828125], [203.179657, 16704.775391], [205.195267, 7354.161133], [207.209686, 4717.345703], [217.195358, 8769.042969], [219.211105, 2545.670166], [231.210617, 4431.202637], [245.226471, 3968.207031], [259.241974, 4075.662109], [261.256866, 8716.460938], [275.272705, 5522.226074], [286.508423, 2325.51123], [367.333435, 2367.070801], [370.317017, 5170.129883], [370.356934, 4139.84082], [371.365875, 28589.160156], [384.33432, 2506.123291], [385.342255, 2737.926025], [388.393127, 2843.147461], [469.990723, 2280.112793], [471.428772, 11077.717773], [493.592377, 2456.727539], [500.408844, 7472.352051], [517.435242, 930895.1875], [517.594055, 6392.856445]], "ms2_explained_intensity": 0.6217}, {"metadata": {"COMPOUND_NAME": "Glutamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "517.436000", "EXACTMASS": "516.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H56N2O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(30(36)37)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,34H,6-19H2,1-5H3,(H2,33,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426892", "EXTRACTSCAN": "1506", "SCANS": "395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "395", "FORMULA": "C32H56N2O3", "INCHIAUX": "FXGIWOXNDUGHSL-NQAIAMTDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0159-3902000000-e3816bda18859567e1d7"}, "peaks": [[52.2043, 1620.828613], [56.187538, 1603.946655], [60.09269, 1373.613037], [60.652431, 1429.129395], [63.12014, 1447.788086], [63.372028, 1440.575928], [69.070778, 2212.540527], [70.065819, 11410.094727], [70.230392, 1579.257324], [73.833633, 1590.768555], [77.30529, 1971.472412], [77.989906, 1734.08374], [80.215981, 1592.312256], [81.070602, 5767.931152], [91.05468, 1787.726318], [92.547813, 2935.517578], [92.554008, 8939.150391], [93.070297, 2887.075684], [93.957207, 1906.752075], [95.086197, 6905.381836], [95.393982, 1836.93396], [105.070412, 6429.910645], [109.101341, 2783.896484], [114.102821, 3825.205078], [115.086853, 11890.291016], [116.070747, 34722.441406], [117.070183, 2158.644287], [119.086037, 2739.619629], [121.101303, 4165.04541], [123.007004, 1931.342773], [123.116737, 2454.135986], [131.085709, 4964.464355], [133.096756, 41191.03125], [135.11676, 2755.352539], [145.101471, 6844.268555], [147.116989, 5379.598145], [157.101013, 2485.667725], [159.116486, 13449.249023], [161.132477, 4599.272949], [166.004333, 1735.612427], [173.132965, 5354.004395], [187.147812, 4543.89209], [199.149368, 1992.550171], [201.16449, 3420.449219], [213.163879, 4305.745117], [241.193527, 2558.635742], [260.358704, 1848.407959], [367.335846, 33120.054688], [367.379852, 3328.034668], [385.346619, 12311.058594], [437.554993, 1999.449097], [499.421265, 12066.915039], [517.418945, 2839.23877], [517.489807, 3403.490967]], "ms2_explained_intensity": 0.8555}, {"metadata": {"COMPOUND_NAME": "Glutamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "515.420000", "EXACTMASS": "514.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H54N2O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(30(36)37)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h9,20-21,23-28,34H,6-8,10-19H2,1-5H3,(H2,33,35)(H,36,37)/t21-,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426893", "EXTRACTSCAN": "1507", "SCANS": "396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "396", "FORMULA": "C32H54N2O3", "INCHIAUX": "KYSLAHPJZBICCF-SHVDTXLYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-015a-4911010000-effbd5a56cc644c39e1d"}, "peaks": [[55.055069, 2568.848877], [57.07082, 3765.460938], [57.268799, 5905.267578], [67.023819, 1742.862915], [67.055077, 10599.458008], [67.088417, 1779.900635], [69.070671, 16062.691406], [71.086182, 4048.898193], [76.980568, 1814.30896], [79.054703, 10636.233398], [81.065643, 3970.87793], [81.07048, 110115.273438], [82.645409, 1854.925659], [83.086143, 15664.735352], [84.045059, 19656.664062], [85.101639, 2494.590088], [87.055962, 2289.608643], [91.05468, 9305.092773], [91.976486, 1916.092407], [92.548126, 5041.708984], [92.554672, 7643.974609], [93.070419, 18147.296875], [95.079773, 2649.750977], [95.085922, 47515.941406], [97.101662, 10067.610352], [101.071411, 4137.089844], [102.61071, 2040.915039], [105.070168, 24827.287109], [107.085747, 25304.289062], [109.10144, 41277.308594], [111.116737, 11168.591797], [116.071167, 1861.154541], [119.085678, 24230.863281], [121.101257, 24640.488281], [123.116867, 17145.615234], [125.132492, 5606.175781], [130.04985, 62503.519531], [131.084717, 4249.855957], [133.060959, 19344.90625], [133.101273, 26517.990234], [135.116745, 43290.738281], [137.132263, 6427.000977], [145.1008, 8595.569336], [147.076279, 71668.257812], [147.116547, 57964.917969], [149.132339, 29901.876953], [151.148117, 6802.900879], [159.116364, 10424.748047], [161.132263, 58738.019531], [161.685059, 2165.529297], [163.148209, 10969.754883], [165.163208, 9653.854492], [168.064819, 2557.571777], [173.13208, 7342.461914], [175.147675, 30959.505859], [177.163712, 5363.120117], [179.179123, 4777.947266], [187.147263, 9349.605469], [189.163681, 14403.928711], [191.179367, 4196.355957], [193.19519, 5850.86084], [201.164001, 9155.352539], [203.179016, 12360.15918], [205.194839, 5767.619629], [207.212112, 2396.863525], [215.179413, 14485.248047], [217.194702, 6167.398438], [218.019363, 2195.609863], [219.210052, 5148.920898], [229.193481, 10734.106445], [233.226318, 8230.541016], [243.210144, 18380.105469], [245.225662, 3233.216797], [247.240906, 5546.009766], [257.226105, 9344.104492], [259.24176, 8854.870117], [261.257538, 3701.811279], [271.238159, 2483.466797], [273.257538, 5684.43457], [287.273468, 11079.994141], [301.287689, 2396.66626], [313.289368, 2904.649658], [322.59256, 2227.83252], [327.304199, 2471.502197], [369.350677, 132606.828125], [515.419373, 129546.632812], [515.499146, 3847.811768]], "ms2_explained_intensity": 0.8541}, {"metadata": {"COMPOUND_NAME": "Glycine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "446.398000", "EXACTMASS": "445.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51NO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26,30H,6-18H2,1-5H3,(H,31,32)/t20-,21?,22?,23+,24-,25+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426894", "EXTRACTSCAN": "1508", "SCANS": "397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "397", "FORMULA": "C29H51NO2", "INCHIAUX": "XASMNYUUXKSSRK-QZGWZMIMSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0002-5921200000-5acc1079405bb54878bb"}, "peaks": [[53.03936, 3308.137695], [55.052681, 3745.457764], [55.055099, 41025.550781], [56.003792, 1803.707397], [57.068211, 2425.36499], [57.070751, 35754.574219], [59.935188, 2109.506836], [62.609558, 2069.808594], [65.039413, 2698.216309], [67.051521, 4456.82959], [67.05497, 73350.023438], [69.066833, 3118.118652], [69.070633, 73739.859375], [71.086243, 46895.265625], [76.03997, 334809.0], [76.04351, 5079.104004], [79.004082, 2330.443359], [79.054863, 33267.285156], [80.178497, 2229.219971], [81.07048, 288000.84375], [81.075493, 3061.614014], [83.08609, 153723.9375], [83.091187, 5208.198242], [85.101631, 24545.630859], [91.054573, 12285.560547], [92.551407, 29279.443359], [93.070343, 99851.15625], [95.04985, 4327.000488], [95.08596, 419702.09375], [97.101593, 105763.789062], [97.10788, 5402.035156], [102.2686, 2463.045898], [105.070183, 15457.060547], [107.078346, 4233.418457], [107.085777, 146491.203125], [109.095863, 6738.393066], [109.10141, 338942.3125], [109.891731, 2604.830566], [111.109337, 4531.351074], [111.117073, 92676.359375], [119.085442, 18791.546875], [121.101257, 203053.421875], [121.110397, 4200.397949], [123.103416, 3534.512451], [123.107773, 3415.783203], [123.116867, 182373.828125], [123.126106, 2693.241211], [125.132507, 51907.824219], [127.147621, 2902.01709], [133.100952, 29705.041016], [135.116699, 300126.46875], [137.132355, 104355.515625], [139.148056, 8524.469727], [147.116638, 50804.34375], [148.119873, 3165.82251], [149.123276, 6714.221191], [149.132355, 349090.8125], [151.136124, 5449.998047], [151.148026, 83725.085938], [153.163651, 3776.807861], [161.132126, 40587.390625], [163.133621, 5799.167969], [163.137527, 3973.544189], [163.147858, 235290.546875], [163.162094, 5848.768066], [165.163589, 61477.496094], [175.134003, 4391.786133], [175.147919, 37767.289062], [177.163559, 104269.523438], [177.179184, 4595.576172], [179.179031, 45684.019531], [187.147583, 3417.614258], [189.146194, 3213.696533], [189.163467, 84847.382812], [191.179138, 42562.65625], [193.194962, 44422.765625], [203.160049, 5680.191406], [203.179276, 126175.953125], [205.195053, 48402.996094], [207.210205, 50416.738281], [217.194717, 72163.296875], [219.210861, 30124.332031], [221.225998, 14117.092773], [231.210358, 38160.773438], [233.226089, 14679.050781], [235.241302, 12427.97168], [238.45018, 2781.545898], [238.762283, 2861.741455], [245.226028, 45174.613281], [247.241348, 26503.099609], [249.084488, 2637.156982], [249.257477, 6800.875488], [257.226379, 3565.648926], [259.242249, 19755.056641], [261.257141, 52971.652344], [273.258087, 5976.054688], [275.272552, 40754.636719], [287.273071, 7499.587891], [289.288208, 21254.292969], [301.289429, 7411.261719], [315.303772, 12523.021484], [329.320892, 6398.692871], [371.36618, 315851.28125], [424.908936, 3399.683838], [446.398224, 811865.125]], "ms2_explained_intensity": 0.8057}, {"metadata": {"COMPOUND_NAME": "Glycine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "446.398000", "EXACTMASS": "445.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51NO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26,30H,6-18H2,1-5H3,(H,31,32)/t20-,21?,22?,23+,24-,25+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426895", "EXTRACTSCAN": "1509", "SCANS": "398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "398", "FORMULA": "C29H51NO2", "INCHIAUX": "XASMNYUUXKSSRK-QZGWZMIMSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0002-5921200000-a2ffe84de60585f92fcc"}, "peaks": [[53.039742, 5593.314941], [55.055069, 125125.679688], [57.068161, 7994.959473], [57.070721, 116797.914062], [65.039291, 6227.336426], [65.385887, 6349.384277], [67.054977, 242683.875], [69.070618, 210887.453125], [69.209106, 5201.65332], [71.086288, 129772.6875], [71.537277, 6019.686523], [76.033684, 8316.479492], [76.039978, 579563.0], [76.046303, 8603.475586], [77.039459, 5741.023438], [79.054817, 117553.625], [81.070503, 810005.25], [81.074112, 13529.294922], [81.075493, 11857.255859], [83.086113, 446907.4375], [85.101753, 84119.125], [91.054512, 36901.933594], [92.553978, 31446.789062], [93.070374, 285249.09375], [95.049469, 7435.617188], [95.085983, 1217030.875], [97.096512, 6624.347168], [97.101547, 303855.65625], [97.10788, 8782.573242], [105.070137, 49527.746094], [107.078499, 11751.640625], [107.085831, 417717.625], [109.065453, 6921.277832], [109.101433, 953312.625], [111.117126, 258572.875], [111.123001, 4695.189941], [111.682358, 5652.66748], [119.085587, 49724.488281], [121.101288, 609320.75], [121.11058, 11295.378906], [123.107513, 13952.600586], [123.11689, 508173.0625], [125.132507, 150921.84375], [127.148178, 7889.414551], [133.101013, 80821.539062], [135.11673, 776208.3125], [137.124542, 7028.124512], [137.132339, 272861.125], [139.147858, 31106.007812], [147.116608, 124290.59375], [149.123306, 18565.960938], [149.132355, 937220.125], [151.147919, 200658.90625], [153.164322, 8795.758789], [159.119385, 6690.116699], [161.13237, 111003.625], [163.147903, 596564.625], [165.163574, 147959.578125], [175.133316, 12446.166992], [175.147751, 110324.664062], [177.163528, 289812.125], [177.179306, 11125.006836], [179.179184, 111429.289062], [189.163544, 215403.109375], [191.179276, 104972.070312], [193.194931, 137977.609375], [203.159698, 11150.364258], [203.179199, 328876.25], [204.825821, 6550.088867], [205.194977, 119852.359375], [207.210541, 134556.453125], [217.194733, 199220.90625], [219.210251, 81288.257812], [221.225296, 44032.515625], [231.210175, 97587.570312], [233.226486, 31566.636719], [235.241852, 28910.84375], [243.210068, 8336.073242], [245.226074, 139149.28125], [247.241577, 61255.6875], [249.257141, 19226.785156], [259.242035, 65518.515625], [260.163788, 5894.818848], [261.257141, 136543.984375], [273.258606, 19155.25], [275.273071, 101753.242188], [287.272766, 19657.271484], [289.288055, 59440.949219], [301.288696, 21810.933594], [315.304504, 36393.96875], [329.319427, 16638.548828], [358.780823, 6683.346191], [371.366333, 800922.25], [446.269653, 15722.50293], [446.398285, 2131807.75], [461.068604, 7763.838379]], "ms2_explained_intensity": 0.8091}, {"metadata": {"COMPOUND_NAME": "Glycine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "468.382000", "EXACTMASS": "445.392", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51NO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26,30H,6-18H2,1-5H3,(H,31,32)/t20-,21?,22?,23+,24-,25+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426896", "EXTRACTSCAN": "1510", "SCANS": "399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "399", "FORMULA": "C29H51NO2", "INCHIAUX": "XASMNYUUXKSSRK-QZGWZMIMSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-014i-5600900000-14b686a0d4b2542c6adc"}, "peaks": [[52.042419, 22921.248047], [53.993641, 1689.842896], [55.055111, 34693.113281], [67.054916, 1880.12854], [68.050163, 3812.093262], [69.070641, 15596.324219], [70.062187, 3108.455322], [70.065811, 38988.480469], [81.07045, 14743.164062], [91.05452, 2348.838135], [92.552933, 11693.179688], [93.070389, 7730.10791], [95.085777, 7999.020996], [97.10157, 113506.78125], [97.108017, 3631.270264], [105.070084, 5652.706055], [107.085953, 11374.161133], [108.080902, 2483.561035], [109.101341, 8365.007812], [114.055138, 24669.144531], [116.070732, 84044.179688], [116.079033, 2372.219482], [119.085693, 6090.302734], [121.101097, 7672.109863], [123.116737, 6638.638672], [133.101242, 7873.789551], [135.116577, 10785.40918], [137.132736, 2962.516602], [145.100937, 5960.76123], [147.116592, 12165.55957], [149.132111, 11281.239258], [154.086044, 98693.835938], [159.116882, 5416.113281], [161.132446, 10166.229492], [163.147629, 3413.324707], [173.132645, 4787.563965], [175.148193, 4621.803223], [187.148544, 2782.828369], [189.163162, 2825.051025], [191.178787, 3386.256348], [201.163574, 2758.434814], [203.17894, 2503.443359], [213.16333, 3150.374023], [252.744415, 1922.431519], [255.210785, 12192.351562], [328.211365, 2213.210205], [353.318756, 7191.338867], [370.277985, 2207.064453], [372.289978, 13478.151367], [422.377808, 2627.788818], [453.141907, 1981.394165], [468.382416, 454396.84375]], "ms2_explained_intensity": 0.504}, {"metadata": {"COMPOUND_NAME": "Glycine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "444.383000", "EXACTMASS": "443.376", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H49NO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26,30H,6-8,10-18H2,1-5H3,(H,31,32)/t20-,22?,23+,24-,25+,26+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426897", "EXTRACTSCAN": "1511", "SCANS": "400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "400", "FORMULA": "C29H49NO2", "INCHIAUX": "PMYCHNZJNVZDRS-DECWBPEHSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-00l2-4922000000-b8b48e2240c82b27740a"}, "peaks": [[50.38007, 1521.630127], [51.02388, 1887.125732], [53.03957, 3048.237793], [53.81081, 1742.349365], [55.055092, 24111.820312], [57.070751, 28805.529297], [63.18755, 1836.637817], [65.039307, 4864.435547], [67.054993, 56861.234375], [68.050278, 2561.860352], [68.982277, 1994.991333], [69.066803, 2675.9646], [69.070587, 60412.996094], [71.086243, 40704.074219], [76.039963, 19159.476562], [77.039864, 3810.682617], [78.523911, 2097.486084], [79.05024, 3024.310059], [79.054848, 63733.605469], [79.212914, 1888.564941], [81.070488, 601152.5], [83.086098, 75237.804688], [83.09108, 2218.672119], [85.101707, 22252.634766], [87.114906, 2243.196533], [91.054619, 55555.09375], [92.552567, 15156.667969], [93.070381, 114722.882812], [95.04969, 6059.971191], [95.085968, 233827.53125], [97.101547, 66588.570312], [105.07016, 125580.820312], [107.078369, 4481.083008], [107.085808, 138682.109375], [109.101433, 226432.15625], [111.117126, 54038.722656], [114.055191, 9146.099609], [117.070198, 4631.122559], [119.077003, 4417.536621], [119.085648, 126792.242188], [121.092346, 3483.543945], [121.101303, 121405.765625], [123.116913, 96205.84375], [125.132637, 29461.890625], [125.141182, 3905.894043], [127.148117, 3917.701172], [131.085464, 26799.140625], [133.101074, 133765.265625], [133.111237, 5635.827637], [135.116714, 238583.078125], [137.132263, 38467.796875], [137.141983, 3409.311523], [139.14827, 4516.239258], [145.100998, 40130.195312], [147.107727, 7826.977051], [147.116653, 390118.59375], [149.13237, 158409.375], [149.144714, 4350.398438], [151.147964, 33566.996094], [159.116684, 45234.960938], [159.129303, 3813.818848], [161.132278, 330948.28125], [163.147797, 52650.253906], [165.163437, 38189.984375], [173.132278, 34209.085938], [175.131424, 2612.971436], [175.136063, 2200.029297], [175.147858, 169223.921875], [177.163864, 27948.472656], [179.179047, 35123.4375], [187.147858, 37060.785156], [189.163498, 78350.585938], [191.179214, 19474.167969], [193.194855, 28531.876953], [201.163422, 63135.222656], [203.179321, 87695.335938], [205.194778, 32419.59375], [206.762253, 2444.942627], [207.210556, 19450.314453], [215.179199, 93449.445312], [217.194855, 43904.933594], [219.210266, 33256.878906], [220.659424, 2476.734375], [221.22644, 9397.232422], [229.194473, 53486.566406], [231.210144, 9964.594727], [233.225723, 53098.851562], [235.241791, 8148.507812], [241.193924, 6578.973145], [243.210358, 103566.195312], [245.2267, 19378.244141], [247.241898, 35641.332031], [255.210922, 5014.494141], [257.22583, 48611.875], [259.241638, 62161.929688], [261.257416, 21968.550781], [271.241882, 7298.403809], [273.257233, 43405.902344], [275.273132, 4395.606934], [285.257965, 5635.725098], [287.242523, 4297.035156], [287.272766, 52516.625], [299.272583, 8067.104492], [301.286682, 11474.919922], [313.288086, 14909.8125], [327.303589, 3429.744385], [369.350708, 690934.9375], [444.382599, 57611.382812]], "ms2_explained_intensity": 0.9395}, {"metadata": {"COMPOUND_NAME": "glycylvaline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.467000", "EXACTMASS": "544.46", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H60N2O3/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-19-25(35-20-30(37)36-31(22(3)4)32(38)39)15-17-33(24,6)29(26)16-18-34(27,28)7/h21-29,31,35H,8-20H2,1-7H3,(H,36,37)(H,38,39)/t23-,24?,25?,26+,27-,28+,29+,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426898", "EXTRACTSCAN": "1512", "SCANS": "401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "401", "FORMULA": "C34H60N2O3", "INCHIAUX": "YCHPEZHLIKIBCL-DLQNHNRSSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004j-2900030000-6a9ffdd2d7841f370937"}, "peaks": [[55.055031, 226631.640625], [57.07074, 159574.296875], [57.08651, 15443.915039], [60.603939, 85357.109375], [60.607361, 576989.3125], [67.054939, 413212.4375], [69.070557, 406259.4375], [70.066002, 22039.6875], [71.086182, 167173.375], [71.258377, 18401.859375], [72.081444, 2605789.75], [72.084534, 32642.720703], [72.08577, 21663.005859], [77.506531, 21563.529297], [79.054901, 262494.03125], [81.063423, 27122.857422], [81.070427, 1489447.0], [81.074127, 24135.570312], [83.086067, 734292.25], [83.091118, 28003.431641], [84.87796, 16759.148438], [85.101631, 83303.3125], [91.054573, 71838.359375], [92.55162, 153986.296875], [93.070297, 530270.3125], [95.049713, 32798.28125], [95.085907, 2192996.75], [97.101547, 462932.96875], [105.070122, 130952.609375], [107.085747, 806491.25], [109.101379, 1534224.875], [111.117081, 279977.0625], [118.086327, 3735058.0], [119.085388, 101162.117188], [121.092529, 42289.597656], [121.094933, 24442.5], [121.101196, 922900.4375], [123.116852, 705206.9375], [125.132843, 122943.085938], [129.082336, 68050.28125], [129.102142, 8059267.0], [133.100998, 148661.671875], [135.10614, 48197.894531], [135.116623, 1231252.125], [136.363251, 28105.771484], [137.132339, 334374.15625], [139.147491, 21613.441406], [147.116562, 272201.84375], [149.12323, 27300.626953], [149.132294, 1240328.125], [149.144669, 24490.255859], [151.147934, 188042.078125], [157.096863, 1312867.25], [161.132202, 231269.984375], [163.147766, 741012.625], [165.163269, 136324.921875], [175.07637, 82028.171875], [175.107422, 9936746.0], [175.140778, 54972.824219], [175.147247, 172997.1875], [175.160583, 21200.474609], [175.163116, 19669.205078], [176.111603, 22991.384766], [177.163437, 343957.40625], [179.179306, 113388.71875], [189.163666, 258475.21875], [191.179214, 78874.578125], [192.477783, 20610.513672], [193.19487, 161856.796875], [203.179031, 306851.25], [205.194366, 110780.328125], [207.211487, 121958.257812], [217.194778, 249361.859375], [219.210251, 87327.851562], [221.226822, 48909.808594], [231.21051, 76794.914062], [233.227249, 44994.601562], [245.226776, 86603.140625], [247.241913, 67901.28125], [249.256485, 26415.484375], [259.241547, 69931.414062], [261.257874, 148191.359375], [275.271606, 94740.445312], [289.287903, 70266.265625], [301.287659, 21956.384766], [315.304535, 27228.410156], [362.796844, 23014.005859], [371.36618, 579249.5], [400.392731, 1056428.0], [545.466309, 11052086.0], [545.530884, 171638.40625], [545.599121, 68484.039062], [545.640747, 80480.460938], [546.468018, 22723.146484]], "ms2_explained_intensity": 0.77}, {"metadata": {"COMPOUND_NAME": "glycylvaline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.451000", "EXACTMASS": "542.445", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H58N2O3/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-19-25(35-20-30(37)36-31(22(3)4)32(38)39)15-17-33(24,6)29(26)16-18-34(27,28)7/h11,21-23,25-29,31,35H,8-10,12-20H2,1-7H3,(H,36,37)(H,38,39)/t23-,25?,26+,27-,28+,29+,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426899", "EXTRACTSCAN": "1513", "SCANS": "402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "402", "FORMULA": "C34H58N2O3", "INCHIAUX": "IQTMEEUZRXNDDY-RSPKFWGQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0059-4910000000-e5d73736b0532942a9d2"}, "peaks": [[51.24007, 11888.885742], [52.11488, 13916.491211], [53.039471, 49421.847656], [55.055038, 127369.195312], [57.068581, 13153.801758], [57.07077, 162789.265625], [60.38327, 20910.251953], [61.673969, 13782.292969], [65.210564, 13480.329102], [66.047127, 17607.457031], [67.05497, 382899.1875], [69.066887, 18023.150391], [69.070602, 360544.15625], [71.086258, 235270.296875], [72.081482, 1586996.75], [72.084572, 32186.246094], [79.054848, 595033.5625], [81.060547, 53108.0625], [81.07048, 8637500.0], [81.078201, 57295.152344], [81.080353, 57876.507812], [83.086067, 415167.46875], [85.101807, 139041.375], [91.054642, 355586.25], [92.550018, 72275.25], [92.555794, 32512.484375], [93.070343, 907039.6875], [95.049782, 86667.632812], [95.085953, 1511599.875], [95.0924, 20768.748047], [97.095543, 31700.087891], [97.101547, 406637.875], [97.107933, 20934.109375], [100.691223, 14112.71582], [105.070168, 782308.125], [107.08577, 1051630.125], [109.064491, 16825.384766], [109.101433, 1271855.5], [109.232803, 15549.973633], [111.117043, 373134.4375], [117.070122, 59013.140625], [118.086388, 3111942.5], [119.076973, 19720.675781], [119.085663, 736315.9375], [121.092453, 17679.365234], [121.101257, 812315.0], [123.110077, 12953.027344], [123.116867, 606428.4375], [123.126106, 19696.445312], [125.132553, 175647.640625], [129.08226, 50787.074219], [129.102219, 5630855.5], [131.085068, 157182.125], [132.122284, 14812.520508], [133.101074, 797597.375], [133.111282, 32974.300781], [135.116699, 1166568.75], [137.132416, 254756.359375], [139.148407, 35413.121094], [145.090836, 26448.785156], [145.101089, 301090.375], [147.116653, 1665297.0], [149.132339, 838170.0625], [149.144547, 21524.402344], [151.147949, 176261.15625], [157.097, 954840.375], [159.116547, 263074.96875], [161.121094, 27468.619141], [161.132233, 1398295.25], [163.147842, 360483.96875], [165.163605, 240529.828125], [167.11792, 33978.761719], [173.132202, 231310.921875], [175.076172, 60395.210938], [175.107513, 7206108.5], [175.13295, 37290.335938], [175.147736, 991218.1875], [177.163284, 166000.59375], [179.179031, 207089.625], [187.107056, 15295.344727], [187.147675, 276727.65625], [189.163467, 586767.625], [191.17894, 95877.578125], [193.194885, 219710.9375], [201.163467, 408377.75], [203.179169, 493185.46875], [205.195023, 182961.03125], [207.210815, 159173.28125], [213.123199, 24044.859375], [215.17926, 546398.6875], [217.194656, 262367.34375], [219.210312, 198661.265625], [221.227066, 35012.226562], [229.194687, 448602.03125], [231.209259, 75484.070312], [233.2258, 269408.53125], [235.24176, 38589.386719], [241.195251, 37441.058594], [243.210312, 714534.9375], [245.225998, 100495.609375], [247.24115, 136949.625], [257.198822, 11061.580078], [257.225739, 311801.3125], [259.241211, 318028.25], [261.256927, 95561.804688], [271.240479, 89521.304688], [273.256805, 230682.84375], [275.273132, 39257.632812], [285.257263, 61802.234375], [287.273041, 338980.9375], [289.289856, 26036.599609], [299.272766, 63659.523438], [301.288086, 170201.53125], [303.30365, 20012.148438], [313.288239, 95370.742188], [327.302917, 15981.753906], [340.251587, 18142.871094], [369.350708, 3198009.75], [495.43692, 17752.466797], [543.451355, 456607.09375]], "ms2_explained_intensity": 0.9575}, {"metadata": {"COMPOUND_NAME": "glycylvaline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "565.433000", "EXACTMASS": "542.445", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H58N2O3/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-19-25(35-20-30(37)36-31(22(3)4)32(38)39)15-17-33(24,6)29(26)16-18-34(27,28)7/h11,21-23,25-29,31,35H,8-10,12-20H2,1-7H3,(H,36,37)(H,38,39)/t23-,25?,26+,27-,28+,29+,31+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426900", "EXTRACTSCAN": "1514", "SCANS": "403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "403", "FORMULA": "C34H58N2O3", "INCHIAUX": "IQTMEEUZRXNDDY-RSPKFWGQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0002-2900010000-8bcb25c845539678a11b"}, "peaks": [[54.704861, 1841.013672], [55.055, 1966.903198], [57.07069, 2413.797119], [62.825741, 2895.961182], [67.055, 4247.930664], [69.070686, 3605.455566], [79.054527, 6883.81543], [81.070473, 74651.414062], [83.086014, 4921.620605], [87.849152, 1784.341675], [91.054588, 5142.61377], [92.547348, 4413.543945], [92.553627, 17956.583984], [93.070122, 10001.386719], [95.085907, 12206.152344], [97.101791, 2735.685547], [98.021652, 23973.830078], [105.070229, 6725.466797], [107.085747, 10341.734375], [107.38501, 2397.429688], [109.101173, 10339.354492], [111.116791, 2944.337402], [119.085297, 4702.733887], [121.100998, 7303.516602], [123.117203, 4077.250977], [133.100983, 7923.290039], [134.624405, 1873.74939], [135.116669, 8300.657227], [135.811447, 2221.947754], [140.0681, 4209.371094], [145.101532, 2392.181396], [147.116638, 15537.865234], [149.132294, 4148.315918], [159.117065, 2764.202148], [161.132385, 8427.268555], [166.076385, 2377.081787], [173.132523, 2189.536377], [175.147629, 4442.850098], [177.163757, 2544.594238], [187.148056, 2614.952393], [187.95134, 2123.121094], [189.163361, 3326.707275], [193.243073, 2209.189941], [197.089462, 506057.5], [201.164124, 2851.501709], [203.178299, 3837.399658], [206.703918, 1996.561646], [215.179398, 3238.575928], [226.64743, 2004.736206], [241.700348, 2080.676514], [243.210144, 2312.84668], [245.14653, 2114.529297], [301.287201, 3323.494873], [354.136078, 2540.252686], [369.351013, 10247.875977], [466.363831, 6480.223145], [524.404785, 7660.332031], [536.43866, 5549.523438], [565.433167, 66913.132812], [585.179993, 2488.217773]], "ms2_explained_intensity": 0.8566}, {"metadata": {"COMPOUND_NAME": "Histidine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "526.436000", "EXACTMASS": "525.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H55N3O2/c1-21(2)7-6-8-22(3)27-11-12-28-26-10-9-23-17-24(36-30(31(37)38)18-25-19-34-20-35-25)13-15-32(23,4)29(26)14-16-33(27,28)5/h19-24,26-30,36H,6-18H2,1-5H3,(H,34,35)(H,37,38)/t22-,23?,24?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426901", "EXTRACTSCAN": "1515", "SCANS": "404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "404", "FORMULA": "C33H55N3O2", "INCHIAUX": "YSIWRTXKANCXSI-JBOCYLAASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-06vi-2900060000-d2c5f2a550fa944ff2d6"}, "peaks": [[53.378819, 23008.978516], [53.381062, 93905.492188], [55.055149, 138068.0625], [56.050301, 18343.558594], [56.47871, 19716.115234], [57.070801, 138953.515625], [58.48954, 144416.28125], [58.492821, 1099594.875], [67.05497, 317866.78125], [68.71167, 21046.253906], [69.070602, 314487.15625], [70.498367, 17669.777344], [71.086304, 120241.984375], [79.054817, 184290.328125], [81.045059, 51854.242188], [81.070473, 1018936.3125], [82.053284, 64812.496094], [83.060944, 607231.6875], [83.081444, 39771.78125], [83.086113, 593964.75], [85.101547, 64940.363281], [91.054718, 68068.46875], [92.547203, 45747.824219], [92.553383, 147392.328125], [93.045258, 342248.5], [93.050659, 40595.816406], [93.070297, 436775.59375], [95.060837, 649091.125], [95.085968, 1801287.125], [95.092361, 33155.003906], [97.101593, 265113.40625], [105.07019, 85667.695312], [107.078217, 29963.246094], [107.085762, 646210.25], [109.093536, 26179.177734], [109.101433, 1283000.125], [109.108902, 48875.777344], [110.055893, 74570.867188], [110.071541, 11899793.0], [110.083649, 56763.925781], [110.087212, 76205.242188], [111.055496, 52754.828125], [111.117249, 193228.921875], [111.674568, 25560.205078], [112.087082, 239480.734375], [119.085709, 58988.523438], [121.101318, 726398.125], [123.116913, 506251.03125], [125.132561, 71695.773438], [131.605789, 33631.332031], [133.101425, 135415.8125], [135.106506, 26279.347656], [135.116745, 755186.375], [137.132401, 215126.125], [138.065872, 49307.972656], [147.116364, 239158.578125], [149.132416, 890799.875], [151.148132, 120196.3125], [156.049789, 76331.125], [156.062805, 70227.664062], [156.066376, 122715.140625], [156.076614, 11044266.0], [157.080704, 62649.484375], [161.132477, 119506.078125], [163.147934, 541212.0], [165.164017, 76973.625], [175.148178, 103562.992188], [177.163925, 188268.296875], [179.178787, 60340.988281], [189.163605, 195158.1875], [191.179077, 80312.484375], [193.194916, 99400.835938], [203.179596, 207112.375], [205.19545, 65980.171875], [207.210648, 64610.925781], [213.886154, 22481.769531], [217.195038, 102948.0625], [219.21048, 50859.765625], [231.211243, 52324.359375], [245.226807, 26507.730469], [253.596451, 24299.238281], [259.242523, 53397.902344], [261.25766, 66855.851562], [275.273987, 29453.875], [309.951782, 30097.261719], [371.36377, 191578.875], [480.357483, 41953.578125], [480.429993, 1724672.75], [480.501282, 39280.375], [482.446472, 223986.953125], [520.163269, 26996.191406], [526.178955, 39428.660156], [526.270264, 158972.828125], [526.306213, 82567.203125], [526.435547, 20853032.0], [526.567444, 118741.648438], [526.598877, 142558.765625]], "ms2_explained_intensity": 0.6142}, {"metadata": {"COMPOUND_NAME": "Histidine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.420000", "EXACTMASS": "523.414", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H53N3O2/c1-21(2)7-6-8-22(3)27-11-12-28-26-10-9-23-17-24(36-30(31(37)38)18-25-19-34-20-35-25)13-15-32(23,4)29(26)14-16-33(27,28)5/h9,19-22,24,26-30,36H,6-8,10-18H2,1-5H3,(H,34,35)(H,37,38)/t22-,24?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426902", "EXTRACTSCAN": "1516", "SCANS": "405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "405", "FORMULA": "C33H53N3O2", "INCHIAUX": "SRXHSPFYGPKIAQ-QDAOHKQPSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0c00-2900020000-e6ca6076ed56b0e2830b"}, "peaks": [[53.039421, 9726.194336], [53.15694, 20565.208984], [53.380951, 16791.535156], [53.498371, 9473.818359], [53.767792, 9648.881836], [55.05505, 95133.984375], [57.068649, 8301.628906], [57.070721, 94389.335938], [58.265629, 43459.042969], [58.268841, 319068.125], [67.054977, 235192.765625], [68.050049, 20249.791016], [69.04525, 19327.976562], [69.070572, 214882.09375], [71.086288, 111396.898438], [77.039047, 21919.904297], [79.05484, 224053.65625], [81.070457, 1600080.625], [81.074181, 23434.021484], [82.053329, 13949.530273], [83.060867, 175705.765625], [83.086052, 254862.8125], [85.101753, 72938.632812], [91.054642, 202792.015625], [92.548027, 27192.136719], [92.554527, 50993.121094], [93.045197, 113450.398438], [93.07032, 508855.875], [93.07502, 7389.191895], [95.049477, 47236.886719], [95.054962, 24699.349609], [95.060806, 437017.75], [95.085922, 985495.0], [95.092346, 17820.755859], [97.095688, 14611.275391], [97.101593, 181762.515625], [105.064293, 13280.470703], [105.07016, 536044.375], [107.078293, 17413.177734], [107.085739, 534602.75], [109.101433, 801112.1875], [109.109177, 25873.949219], [110.071503, 3578921.25], [111.11702, 185034.71875], [112.087067, 89536.8125], [116.476517, 10738.959961], [117.07032, 44252.648438], [119.076973, 16183.489258], [119.085663, 508955.34375], [121.10125, 431824.40625], [123.116867, 345572.5625], [124.087021, 47153.621094], [125.132591, 60974.613281], [130.235901, 14425.878906], [131.08551, 120427.304688], [131.102875, 11275.249023], [133.076523, 30703.603516], [133.093323, 12809.017578], [133.101089, 510465.25], [133.111282, 23527.158203], [135.106094, 28255.238281], [135.116669, 757514.3125], [137.132492, 126345.171875], [138.101913, 16467.310547], [145.10112, 197264.25], [145.112015, 23935.615234], [147.107605, 27136.150391], [147.116577, 1288823.5], [149.13237, 497472.78125], [150.102386, 417945.1875], [151.147903, 100055.125], [156.076553, 5361212.5], [159.11676, 212321.015625], [161.132217, 1098595.875], [163.147903, 200360.1875], [165.163498, 101447.695312], [168.076111, 13537.626953], [173.132233, 139932.75], [175.147949, 487743.90625], [175.163315, 22115.513672], [177.163651, 89317.507812], [179.179047, 81323.578125], [187.147873, 155074.296875], [189.16362, 197685.265625], [191.179443, 62733.578125], [193.194931, 97872.328125], [194.092606, 41696.695312], [201.163467, 211171.796875], [203.179138, 159686.296875], [205.194778, 75511.367188], [207.210754, 55126.425781], [215.179001, 227926.390625], [217.194595, 112908.921875], [219.210541, 100993.578125], [221.226181, 34077.753906], [229.19429, 132552.234375], [231.209946, 35491.53125], [233.226395, 105387.945312], [235.241913, 18465.712891], [243.210266, 225481.796875], [245.226578, 27640.261719], [247.241119, 83079.148438], [257.22583, 114343.085938], [259.241333, 103429.398438], [261.257629, 44667.742188], [261.389648, 12965.53418], [271.241119, 15944.277344], [273.258209, 88449.554688], [285.258453, 16692.767578], [287.272888, 115129.179688], [296.539154, 13113.53125], [299.272491, 21380.664062], [301.287781, 36684.222656], [313.290131, 31553.652344], [317.12738, 13514.982422], [327.305389, 18313.279297], [369.350616, 1290975.375], [419.508881, 14708.944336], [442.357849, 13844.27832], [478.414734, 338554.5625], [480.376221, 9826.814453], [480.429932, 324149.03125], [524.419922, 6088516.5], [524.481689, 87782.796875], [524.584656, 51119.273438]], "ms2_explained_intensity": 0.7843}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "488.390000", "EXACTMASS": "487.385", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NOS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28-15-18-34-29(28)33)13-16-30(22,4)27(24)14-17-31(25,26)5/h20-28,32H,6-19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426903", "EXTRACTSCAN": "1517", "SCANS": "406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "406", "FORMULA": "C31H53NOS", "INCHIAUX": "VUPMVKWYHUORIK-MDHQGNIVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-000j-4921100000-0bc7357b47a6062b8c9e"}, "peaks": [[51.154949, 81985.375], [51.55526, 54228.21875], [53.039539, 100120.0], [54.26284, 137375.0625], [54.265621, 920136.5625], [55.055092, 1002209.875], [56.050362, 518674.5625], [57.06815, 106040.007812], [57.07074, 1298840.625], [67.051559, 128458.476562], [67.05497, 2087897.0], [69.07061, 2463855.25], [71.086212, 1570423.0], [73.011307, 114750.21875], [75.289101, 57353.9375], [77.039253, 127173.109375], [77.302467, 62979.902344], [79.054802, 1277756.75], [81.07048, 9301963.0], [81.074257, 142583.5625], [81.075523, 141533.96875], [82.073738, 265364.15625], [83.086098, 4836758.0], [85.101723, 1118730.25], [86.55864, 63527.863281], [90.037697, 8146707.0], [90.497963, 56054.015625], [91.054558, 565543.9375], [92.548233, 150300.28125], [92.55455, 239379.421875], [93.070343, 2822505.5], [95.08596, 12577352.0], [96.089279, 129591.8125], [97.101593, 3000416.75], [97.107964, 157193.109375], [100.021973, 135194.65625], [101.005814, 101249.515625], [105.070137, 811494.9375], [107.085793, 4615260.0], [108.089546, 87445.757812], [109.101418, 11076376.0], [110.104813, 154744.90625], [111.117111, 3387612.75], [112.119843, 67226.070312], [118.032242, 13498989.0], [119.085716, 630175.625], [120.088997, 154549.375], [121.10125, 6496397.0], [122.104607, 118472.929688], [123.107697, 160704.953125], [123.116882, 5868924.5], [123.126122, 152572.25], [123.130234, 104878.742188], [125.132523, 1892503.75], [127.147949, 136662.625], [131.084976, 113471.289062], [133.101227, 1007704.9375], [135.116714, 9996351.0], [136.120331, 211497.421875], [137.124344, 66746.476562], [137.132278, 3160669.5], [139.148132, 354359.46875], [145.101364, 139574.953125], [147.107742, 40097.917969], [147.116638, 2471543.25], [148.119934, 382232.71875], [149.123306, 263504.03125], [149.132339, 11857509.0], [150.135696, 222410.78125], [151.147964, 2651114.5], [153.163895, 112208.21875], [159.116425, 172266.765625], [161.132294, 2083891.25], [162.136017, 403865.90625], [163.147934, 7199637.0], [165.149933, 89969.960938], [165.163605, 2227717.5], [165.193634, 71580.460938], [173.131775, 89179.1875], [175.147858, 1591037.875], [176.151291, 210757.8125], [177.163544, 3808787.5], [177.179077, 159517.234375], [179.179321, 1483768.125], [187.147537, 111911.28125], [189.145706, 116818.242188], [189.163498, 2644125.75], [190.166306, 80547.53125], [191.179184, 1649041.75], [193.195023, 1737033.75], [201.163025, 86832.15625], [203.159729, 117758.546875], [203.179214, 3964272.25], [205.194916, 1832637.375], [207.210495, 1567286.375], [215.179565, 245424.0625], [216.184189, 109052.171875], [217.194885, 2541071.0], [219.210648, 1224314.25], [221.226105, 576877.5], [229.195526, 132023.203125], [231.210571, 1360414.75], [233.225845, 729884.9375], [234.192291, 68591.648438], [234.229752, 78873.945312], [235.241592, 386173.71875], [235.9142, 85374.617188], [243.21048, 488553.5], [244.215469, 90872.960938], [245.226074, 1786628.375], [247.24173, 892959.5625], [249.257309, 224936.109375], [257.226288, 247069.8125], [259.241394, 1175607.875], [261.256989, 1833452.875], [273.257507, 301006.34375], [275.27298, 1338733.5], [287.272156, 481150.0], [289.287872, 887958.125], [301.288483, 258775.125], [315.304382, 344927.0625], [329.318878, 197427.375], [369.350677, 1597091.875], [370.353455, 417267.1875], [371.365875, 12940070.0], [417.355103, 274708.40625], [443.36792, 146293.34375], [460.395935, 2136882.5], [488.39093, 18359242.0]], "ms2_explained_intensity": 0.8563}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "488.392000", "EXACTMASS": "487.385", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NOS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28-15-18-34-29(28)33)13-16-30(22,4)27(24)14-17-31(25,26)5/h20-28,32H,6-19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426904", "EXTRACTSCAN": "1518", "SCANS": "407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "407", "FORMULA": "C31H53NOS", "INCHIAUX": "VUPMVKWYHUORIK-MDHQGNIVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-000i-6911400000-d8e50956146d9b1b2f64"}, "peaks": [[54.265579, 3324.280273], [54.270512, 3949.628418], [55.05492, 2718.084961], [56.050209, 1820.004272], [57.070511, 2455.944824], [66.002831, 1611.552734], [67.055077, 9206.508789], [69.070534, 6876.807129], [70.065773, 10410.108398], [71.068932, 2842.494873], [71.086273, 4262.675781], [72.081398, 3115.716797], [79.054779, 5101.304199], [81.070442, 25169.0625], [83.086243, 13873.079102], [85.101646, 4116.303223], [89.182907, 1832.317993], [90.037659, 19062.65625], [92.553131, 12600.510742], [93.070328, 9567.793945], [93.360641, 1870.619141], [95.085938, 42116.585938], [96.089172, 4308.082031], [97.10154, 7069.612305], [97.291069, 2176.884766], [105.070084, 3604.515869], [107.085739, 9962.985352], [109.09465, 2755.023193], [109.101463, 30548.552734], [111.116814, 6850.612793], [116.0709, 15221.291016], [117.074181, 7605.810547], [118.032188, 31377.587891], [118.086327, 4824.427246], [119.085632, 3590.786377], [120.081223, 1765.415405], [121.101303, 17387.269531], [123.11676, 14488.355469], [124.119797, 1988.426514], [125.132568, 4294.390625], [133.100784, 2850.659912], [135.116592, 27950.074219], [136.120071, 1990.961914], [137.132355, 7072.523926], [147.116653, 7672.050781], [149.132446, 29635.462891], [150.13559, 3569.690186], [151.14772, 6168.453125], [161.13208, 6666.828613], [163.147614, 16507.75], [165.163864, 4269.069824], [175.148117, 5112.302734], [177.163635, 6275.71582], [189.163635, 6938.693848], [191.17868, 2950.510498], [193.195038, 3850.130615], [203.179092, 8848.473633], [205.19487, 3361.812988], [207.210831, 5034.237793], [217.194702, 5577.760254], [219.21022, 3446.855225], [231.209778, 2559.729492], [233.224991, 2171.837891], [245.225555, 4424.652344], [247.241653, 2202.963867], [261.257629, 3957.903076], [275.274719, 2175.485352], [289.288879, 2199.042969], [369.349457, 6133.40625], [371.365662, 31132.798828], [460.39444, 2891.375732], [488.383911, 23450.291016], [488.444672, 114121.78125]], "ms2_explained_intensity": 0.6908}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "488.392000", "EXACTMASS": "487.385", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NOS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28-15-18-34-29(28)33)13-16-30(22,4)27(24)14-17-31(25,26)5/h20-28,32H,6-19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426905", "EXTRACTSCAN": "1519", "SCANS": "408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "408", "FORMULA": "C31H53NOS", "INCHIAUX": "VUPMVKWYHUORIK-MDHQGNIVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00ks-4911100000-2eae5be51efd941e83e2"}, "peaks": [[50.72646, 33851.273438], [52.16193, 34187.40625], [53.03941, 89212.78125], [54.262829, 78856.40625], [54.265629, 628857.0], [55.055092, 654390.5625], [56.050308, 612039.9375], [57.068218, 42319.035156], [57.07074, 587186.25], [59.997211, 34452.53125], [67.051498, 71438.085938], [67.054977, 1270631.75], [69.066811, 46060.851562], [69.070633, 1372805.75], [71.082649, 62151.316406], [71.086258, 817149.3125], [73.011177, 144743.109375], [79.054817, 584243.0], [81.07048, 5177143.0], [81.074303, 80681.335938], [83.08609, 2668163.25], [83.091164, 102649.203125], [85.10173, 634550.5625], [88.385071, 35971.238281], [90.037697, 8110284.0], [90.041969, 133935.625], [91.054764, 239954.9375], [92.553802, 180184.40625], [93.005386, 37701.746094], [93.064407, 91731.21875], [93.07032, 1623993.5], [93.076103, 86560.179688], [95.085968, 7309475.0], [97.101593, 1946293.125], [97.107964, 84752.585938], [98.573837, 35772.550781], [100.022003, 122301.632812], [101.005707, 76551.640625], [105.070107, 313858.90625], [106.347557, 38129.914062], [107.078362, 69394.203125], [107.085823, 2402212.5], [107.093437, 44253.183594], [109.10144, 6106530.5], [111.109268, 91443.734375], [111.117081, 2020179.375], [111.123016, 41492.195312], [117.116043, 35790.816406], [118.032257, 12870490.0], [118.049461, 68024.421875], [118.96962, 39075.460938], [119.085617, 323781.28125], [121.10128, 3791345.75], [121.110397, 92135.6875], [123.11692, 3582725.0], [125.124153, 38466.175781], [125.132431, 1111238.0], [127.148102, 50342.472656], [133.101227, 472774.0625], [134.210632, 38188.679688], [135.116714, 5486967.5], [137.132355, 1923345.25], [139.147949, 217415.59375], [147.116623, 990746.625], [149.132355, 6737348.5], [149.381561, 46969.472656], [151.147949, 1561704.375], [153.163437, 90624.359375], [159.117188, 56771.050781], [161.132217, 768977.3125], [163.133636, 102274.539062], [163.147873, 4254831.5], [165.163666, 1083665.5], [173.693619, 38346.421875], [175.147934, 793177.25], [177.163544, 2142615.25], [179.17926, 862212.6875], [184.666748, 42384.597656], [187.148178, 44199.976562], [189.163528, 1525231.375], [191.179153, 967158.375], [193.178543, 71464.78125], [193.195084, 897880.6875], [193.207825, 23989.318359], [203.159866, 91617.148438], [203.17923, 2363376.75], [205.194931, 918974.0625], [207.210602, 1031436.25], [217.194778, 1290974.5], [219.210419, 757712.9375], [221.225906, 368989.9375], [228.254669, 42129.359375], [231.210175, 818616.5], [233.225967, 387038.4375], [235.24173, 252012.671875], [243.211227, 109394.554688], [245.226044, 1002171.875], [247.241516, 484146.0], [249.257248, 179511.5], [257.225342, 105787.820312], [259.241882, 603721.75], [261.257324, 1188301.375], [273.257812, 117986.8125], [275.27301, 672546.125], [287.272949, 182890.53125], [289.288574, 399305.40625], [301.288574, 175596.609375], [315.304047, 172008.4375], [329.32019, 137306.265625], [369.350861, 436437.0625], [371.366455, 7011738.5], [460.39679, 645397.4375], [475.636261, 48210.855469], [488.390991, 12221361.0], [488.535553, 101929.8125]], "ms2_explained_intensity": 0.846}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "488.392000", "EXACTMASS": "487.385", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NOS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28-15-18-34-29(28)33)13-16-30(22,4)27(24)14-17-31(25,26)5/h20-28,32H,6-19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426906", "EXTRACTSCAN": "1520", "SCANS": "409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "409", "FORMULA": "C31H53NOS", "INCHIAUX": "VUPMVKWYHUORIK-MDHQGNIVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-000j-6911300000-4e1134a00dd602a26a5f"}, "peaks": [[54.265499, 2095.640381], [55.05505, 1829.546265], [62.39769, 1506.516357], [67.054848, 2184.109619], [67.254852, 1673.584351], [69.070534, 3929.985352], [71.086281, 1848.427002], [75.82766, 1695.449829], [79.054527, 2861.452637], [81.07048, 13456.250977], [83.086121, 5045.38623], [90.037804, 11850.461914], [92.549507, 3826.437988], [92.555458, 4088.400146], [93.069962, 4877.959961], [95.085808, 17829.84375], [97.101433, 3956.317627], [107.085777, 4663.388184], [109.101288, 17161.425781], [111.11705, 3913.059326], [118.032089, 19944.082031], [121.101059, 10598.546875], [123.116867, 7185.540527], [125.132683, 2504.638184], [135.11676, 11921.072266], [137.132553, 2752.867676], [147.116928, 1987.783447], [148.343323, 1704.546143], [149.132355, 13145.74707], [151.148544, 3341.654053], [161.132233, 3011.753418], [163.148239, 7685.701172], [165.163498, 2144.34375], [170.649551, 1869.08252], [177.163116, 3068.378174], [182.589783, 2202.017578], [189.165039, 2203.975586], [191.178879, 3773.512451], [203.179382, 4468.581543], [205.195587, 2592.320312], [207.21019, 2522.808838], [212.967957, 1970.205078], [217.19458, 3508.612061], [231.209579, 2189.709229], [245.225845, 3045.520752], [261.255615, 3585.700684], [371.365692, 22417.714844], [460.394775, 3426.209961], [488.381805, 33039.136719], [488.442566, 13208.561523]], "ms2_explained_intensity": 0.7639}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.376000", "EXACTMASS": "485.369", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H51NOS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28-15-18-34-29(28)33)13-16-30(22,4)27(24)14-17-31(25,26)5/h9,20-21,23-28,32H,6-8,10-19H2,1-5H3/t21-,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426907", "EXTRACTSCAN": "1521", "SCANS": "410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "410", "FORMULA": "C31H51NOS", "INCHIAUX": "VMZFYWDSDUXSRA-CAQJIDSVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014j-3922000000-af49119a286086ca1c9f"}, "peaks": [[55.05257, 90560.335938], [55.055031, 658217.5], [57.070709, 572779.9375], [65.039383, 53160.410156], [67.054962, 1256103.625], [69.070587, 1273166.125], [71.086243, 881247.9375], [75.879097, 43015.917969], [79.054863, 1163799.0], [81.07045, 8085184.5], [83.086067, 1725825.875], [85.10173, 469456.40625], [90.037514, 252078.59375], [91.054642, 1104523.5], [92.336456, 53129.949219], [92.547867, 115361.609375], [92.554138, 332706.6875], [93.065567, 38258.101562], [93.070297, 2367770.25], [95.049568, 153252.21875], [95.085938, 5447246.5], [95.092293, 75589.296875], [97.095627, 101045.578125], [97.101517, 1372605.625], [97.10778, 64239.390625], [104.6828, 52601.234375], [105.070152, 3129632.75], [107.078438, 124363.804688], [107.08577, 2754158.25], [107.091309, 66752.875], [109.093597, 117255.359375], [109.101387, 5132436.0], [111.116982, 1111006.25], [117.069962, 172605.15625], [118.032547, 388120.4375], [119.076843, 105600.921875], [119.085609, 3144843.5], [119.094437, 83179.9375], [121.092262, 74302.703125], [121.10125, 2977005.25], [121.110512, 59562.390625], [123.116852, 2249536.5], [123.126007, 70394.039062], [125.132469, 596669.875], [131.085419, 624456.875], [133.101059, 3064661.5], [134.196152, 46108.527344], [135.116653, 5216373.0], [137.132324, 870953.1875], [139.147644, 136044.34375], [145.100952, 893962.625], [147.116592, 9270715.0], [149.120041, 62225.804688], [149.132324, 3604433.75], [149.144577, 114266.664062], [151.147858, 758624.375], [159.116638, 1326026.625], [160.124924, 65397.914062], [161.132217, 7940688.0], [163.147766, 1182396.875], [165.163712, 773973.125], [173.131927, 782595.6875], [175.147858, 3837680.0], [177.163528, 543739.25], [179.179306, 732151.5625], [185.132141, 67758.039062], [186.139526, 55480.351562], [187.148026, 784104.5625], [189.163483, 1635238.125], [191.179276, 266988.8125], [193.194763, 655910.9375], [199.147675, 71956.859375], [201.163361, 1281883.25], [201.181854, 71418.265625], [203.179214, 1578149.125], [205.194687, 655033.8125], [207.210419, 307216.59375], [214.171432, 59608.875], [215.16214, 42866.535156], [215.178955, 2016324.375], [217.194748, 837482.4375], [219.210312, 814788.25], [221.225937, 222610.84375], [229.194519, 1158965.375], [231.209824, 209532.9375], [233.226044, 1312941.0], [234.862503, 55878.78125], [235.241486, 205814.9375], [241.194565, 82060.21875], [243.210098, 2300154.5], [245.225754, 395586.9375], [247.24176, 799661.375], [249.257599, 76736.773438], [255.210815, 88695.5625], [257.225647, 1317490.125], [257.246643, 32223.042969], [259.241425, 1441944.625], [261.256989, 459710.15625], [271.242218, 165986.03125], [273.256927, 796259.1875], [275.27359, 91113.054688], [285.256866, 130381.53125], [287.272522, 1071725.25], [299.272949, 220020.546875], [301.28772, 131539.125], [313.288727, 240286.9375], [327.304535, 77082.273438], [369.350616, 16622013.0], [369.443176, 73658.257812], [370.352661, 80857.085938], [456.380432, 54629.015625], [486.374664, 138563.109375]], "ms2_explained_intensity": 0.9487}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.376000", "EXACTMASS": "485.369", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H51NOS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28-15-18-34-29(28)33)13-16-30(22,4)27(24)14-17-31(25,26)5/h9,20-21,23-28,32H,6-8,10-19H2,1-5H3/t21-,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426908", "EXTRACTSCAN": "1522", "SCANS": "411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "411", "FORMULA": "C31H51NOS", "INCHIAUX": "VMZFYWDSDUXSRA-CAQJIDSVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00m1-5921000000-aaeed27e01c9fc22347f"}, "peaks": [[53.039539, 76143.84375], [54.041759, 359335.4375], [55.055099, 664637.1875], [56.05024, 164986.25], [57.070782, 648494.9375], [57.2411, 41140.6875], [58.82959, 44066.945312], [60.455349, 41431.421875], [60.528591, 39289.777344], [65.03933, 91441.46875], [67.051498, 100944.1875], [67.054977, 1543749.625], [69.066841, 55969.8125], [69.070641, 1329073.0], [71.086243, 876907.25], [72.081543, 54242.972656], [73.011383, 79383.734375], [74.823547, 41651.347656], [75.331757, 44552.65625], [75.803627, 46593.480469], [77.039383, 95286.796875], [79.054863, 1606729.625], [80.062653, 43460.261719], [81.060631, 147417.328125], [81.070488, 19273284.0], [82.065643, 118527.117188], [83.086113, 1663484.5], [83.091087, 67212.046875], [85.101677, 473518.90625], [90.032051, 84108.421875], [90.037697, 1521300.375], [90.043007, 104707.046875], [91.054672, 1460327.375], [92.550667, 471001.3125], [93.070358, 4163288.0], [93.078949, 69636.382812], [95.049553, 295445.9375], [95.08596, 6100580.0], [97.101593, 1578396.75], [99.216583, 51161.214844], [100.103592, 53128.175781], [102.037148, 67329.390625], [105.045319, 55283.070312], [105.064461, 32831.402344], [105.070168, 3524073.25], [107.085777, 3997322.75], [107.093323, 68502.234375], [109.095703, 79140.414062], [109.101433, 4566427.5], [111.117081, 1298318.875], [111.12439, 85955.226562], [117.07016, 246969.984375], [118.032272, 1854893.625], [119.077026, 116438.726562], [119.079437, 71309.804688], [119.085693, 3125712.75], [119.094437, 86775.882812], [121.092339, 103113.53125], [121.095062, 57931.570312], [121.10125, 2872634.75], [123.107643, 65360.785156], [123.109467, 37487.890625], [123.116867, 2029070.625], [125.132553, 756253.5625], [127.148033, 61449.265625], [128.052872, 1354721.75], [131.085464, 713676.5625], [133.093079, 36490.402344], [133.10112, 3597048.0], [135.116714, 6452750.5], [136.021927, 52460.277344], [137.132217, 1033626.875], [139.14769, 112455.625], [140.034729, 53262.214844], [142.067947, 64575.867188], [143.027725, 44922.117188], [145.090302, 33618.226562], [145.101059, 1180763.375], [147.104492, 110212.703125], [147.107391, 97558.984375], [147.116653, 6418887.0], [149.119965, 70179.726562], [149.122421, 50133.945312], [149.132339, 3471434.0], [151.147995, 992616.3125], [156.047592, 1692498.0], [156.059677, 103565.101562], [157.100647, 47831.425781], [159.116714, 1326096.25], [161.120941, 129144.5], [161.132263, 7947388.0], [163.147812, 1461897.25], [165.163712, 779605.4375], [170.063049, 139168.703125], [173.132462, 861298.6875], [175.135544, 57893.820312], [175.147934, 3718832.5], [177.163498, 629544.4375], [177.365936, 55164.089844], [179.179276, 851716.0], [185.132538, 62922.226562], [187.147888, 1107761.875], [189.163589, 1863850.875], [191.179199, 396947.625], [193.194809, 792449.9375], [199.146439, 72831.875], [201.163361, 1791393.125], [203.17923, 1648421.125], [205.194977, 748893.75], [207.210617, 539898.3125], [215.179047, 2142866.75], [217.194763, 950267.125], [219.210068, 783673.875], [219.228668, 61156.964844], [221.225769, 122462.671875], [229.19458, 1506136.125], [231.210449, 218304.09375], [233.225998, 1152114.75], [235.241913, 123436.242188], [241.193695, 111364.71875], [243.210312, 2432311.75], [245.2267, 366040.15625], [247.241714, 540524.375], [255.210938, 70609.664062], [257.225769, 1193918.375], [259.241547, 1112820.5], [261.256897, 564317.9375], [271.24115, 148061.125], [273.257294, 936283.75], [275.272949, 338081.71875], [285.257935, 182869.53125], [287.272675, 1300455.0], [289.288452, 166118.375], [299.27359, 171586.125], [301.288574, 946793.375], [303.30542, 164293.65625], [313.28891, 401581.1875], [327.304688, 186569.078125], [369.350769, 13484579.0], [458.382355, 352604.59375], [486.375122, 7439961.5]], "ms2_explained_intensity": 0.9035}, {"metadata": {"COMPOUND_NAME": "Isoleucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.461000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H59NO2/c1-8-22(4)30(31(35)36)34-25-16-18-32(6)24(20-25)12-13-26-28-15-14-27(23(5)11-9-10-21(2)3)33(28,7)19-17-29(26)32/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t22-,23+,24?,25?,26-,27+,28-,29-,30-,32-,33+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426909", "EXTRACTSCAN": "1523", "SCANS": "412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "412", "FORMULA": "C33H59NO2", "INCHIAUX": "PIFGYFMNMQQUDV-PVFRIQHZSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0uei-7910060000-22f32f43ff8bc15eb91a"}, "peaks": [[53.03928, 5735.481934], [54.245529, 5225.021973], [55.055069, 71858.515625], [55.825932, 26286.583984], [55.828972, 180716.75], [57.068661, 4087.267334], [57.070709, 56072.589844], [63.819099, 5107.717285], [67.054993, 131792.75], [68.058197, 5663.500488], [69.066833, 9191.533203], [69.070633, 197447.890625], [71.083138, 5565.82959], [71.086327, 61056.746094], [78.333794, 5324.01416], [79.054802, 80204.578125], [81.070503, 526434.375], [81.074303, 7702.765137], [81.083809, 6294.286621], [82.073776, 36408.058594], [83.086121, 218528.6875], [83.091179, 9097.957031], [85.101784, 27481.039062], [86.086159, 7561.222168], [86.096977, 1621858.625], [86.101173, 20013.677734], [91.05471, 29979.457031], [92.550308, 34667.847656], [93.070374, 172231.625], [95.049332, 11950.078125], [95.085968, 634731.5625], [97.095573, 11249.714844], [97.101547, 149005.625], [105.069923, 31419.148438], [107.078362, 10393.65918], [107.085823, 247123.859375], [108.049561, 6173.404785], [109.101433, 480187.59375], [109.10907, 14851.679688], [111.117081, 108958.90625], [119.085693, 32445.308594], [121.092293, 8229.230469], [121.101288, 266275.75], [123.110336, 6685.427246], [123.116867, 264880.59375], [123.126053, 7764.226562], [124.778091, 5978.366699], [125.132294, 40684.539062], [125.613197, 10047.189453], [132.101852, 1639712.75], [133.100967, 46145.054688], [134.104019, 7223.251465], [135.11673, 418329.3125], [135.127716, 6660.444824], [137.13237, 132508.203125], [137.143188, 7230.90918], [147.11673, 84823.476562], [148.120529, 10949.475586], [149.132401, 445759.0625], [149.144897, 12627.00293], [151.14801, 77870.875], [161.13237, 72191.296875], [162.135971, 8495.208984], [163.147888, 269857.0], [163.161942, 8729.77832], [165.163864, 46401.609375], [175.148102, 61098.679688], [177.163712, 125968.070312], [179.179718, 37389.507812], [189.16362, 98591.554688], [191.179443, 40633.199219], [193.194992, 52919.800781], [203.179108, 116564.898438], [205.194672, 46560.746094], [207.210983, 37405.855469], [217.19487, 90615.789062], [219.210739, 31414.066406], [221.226364, 15446.848633], [231.21106, 28161.453125], [233.22673, 13756.549805], [235.240936, 10649.685547], [243.211182, 7892.148438], [245.225159, 35419.964844], [247.241592, 24269.779297], [259.241119, 21313.431641], [261.257263, 44038.949219], [273.258148, 7828.87207], [274.98053, 6536.613281], [275.27243, 23936.587891], [276.560516, 6284.206543], [287.273987, 10843.506836], [289.287689, 21076.6875], [301.289124, 10035.205078], [315.304169, 13556.223633], [322.832184, 6615.114746], [329.318787, 8784.049805], [350.987366, 6552.277832], [369.353058, 9808.672852], [370.354095, 17741.894531], [371.365479, 236605.53125], [456.454712, 47222.34375], [502.307098, 21815.673828], [502.460754, 3452903.0], [502.580841, 21778.039062], [502.6138, 25780.847656]], "ms2_explained_intensity": 0.6738}, {"metadata": {"COMPOUND_NAME": "Isoleucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.461000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H59NO2/c1-8-22(4)30(31(35)36)34-25-16-18-32(6)24(20-25)12-13-26-28-15-14-27(23(5)11-9-10-21(2)3)33(28,7)19-17-29(26)32/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t22-,23+,24?,25?,26-,27+,28-,29-,30-,32-,33+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426910", "EXTRACTSCAN": "1524", "SCANS": "413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "413", "FORMULA": "C33H59NO2", "INCHIAUX": "PIFGYFMNMQQUDV-PVFRIQHZSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0uei-6910040000-335ab6f065ea39d0b97c"}, "peaks": [[55.05505, 86112.523438], [55.825939, 28211.994141], [55.828979, 190066.109375], [57.07077, 68278.429688], [64.866669, 4750.127441], [67.054993, 158701.890625], [67.693878, 5133.033203], [69.066772, 10883.751953], [69.070587, 239739.1875], [69.073517, 3201.558105], [71.082657, 5799.485352], [71.086273, 74893.75], [73.800423, 4882.498047], [77.038887, 6033.619629], [79.054848, 93288.328125], [81.070473, 598362.375], [83.086098, 323947.75], [83.091187, 11831.896484], [83.650787, 5478.875977], [85.101761, 43494.300781], [86.096939, 1406049.375], [87.394188, 6245.077637], [91.054764, 31144.390625], [92.365646, 6608.620605], [92.547958, 13930.234375], [92.554222, 36621.691406], [93.064438, 12559.702148], [93.070312, 214019.625], [93.076088, 13040.871094], [95.085953, 951824.0], [97.101547, 208721.15625], [102.878464, 6282.197266], [105.070007, 41060.679688], [107.078209, 11263.483398], [107.0858, 339724.46875], [109.093658, 15398.957031], [109.10141, 725907.3125], [111.11702, 167328.234375], [119.085793, 32116.84375], [121.092293, 14101.331055], [121.10125, 445339.4375], [123.107597, 10091.550781], [123.110168, 6768.115723], [123.116867, 357311.875], [123.125923, 9191.939453], [125.132477, 83375.9375], [125.612968, 7118.924316], [127.148354, 5696.05127], [132.093964, 23599.283203], [132.101807, 1540614.5], [133.100952, 69113.15625], [135.116699, 553496.875], [137.132294, 181886.21875], [139.147964, 8116.604004], [145.100037, 6877.494141], [147.116745, 115942.953125], [147.128235, 6769.406738], [149.119919, 15174.067383], [149.122864, 11607.885742], [149.132324, 688108.5], [151.14798, 115055.6875], [161.132095, 77359.5], [163.133759, 13367.901367], [163.136322, 7733.893555], [163.147842, 422229.34375], [163.161804, 12670.574219], [165.163406, 84125.132812], [165.175446, 8023.061523], [175.148163, 74466.914062], [177.163483, 192707.59375], [177.179214, 8877.347656], [179.179123, 69857.210938], [189.163452, 161939.078125], [189.179245, 11058.762695], [191.179062, 74341.296875], [193.195068, 74950.429688], [203.17923, 181137.671875], [205.194824, 80655.945312], [207.210434, 87464.5], [217.194824, 130519.359375], [219.210571, 56705.886719], [221.226105, 28559.283203], [231.210007, 55799.296875], [233.226898, 21237.8125], [235.242004, 19310.269531], [243.211273, 5608.689941], [245.22583, 63874.4375], [247.243195, 42521.097656], [249.258881, 9735.572266], [259.241852, 39997.113281], [261.256866, 93643.75], [273.256378, 12609.142578], [275.272797, 56470.65625], [287.27356, 20653.994141], [289.287781, 29783.453125], [301.28952, 14223.787109], [315.304779, 14445.017578], [329.323029, 8630.400391], [371.366272, 442990.3125], [456.454559, 46086.523438], [502.308624, 27806.337891], [502.460693, 3628949.75], [502.584198, 16409.564453], [502.614258, 26095.945312]], "ms2_explained_intensity": 0.7159}, {"metadata": {"COMPOUND_NAME": "Isoleucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.461000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H59NO2/c1-8-22(4)30(31(35)36)34-25-16-18-32(6)24(20-25)12-13-26-28-15-14-27(23(5)11-9-10-21(2)3)33(28,7)19-17-29(26)32/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t22-,23+,24?,25?,26-,27+,28-,29-,30-,32-,33+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426911", "EXTRACTSCAN": "1525", "SCANS": "414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "414", "FORMULA": "C33H59NO2", "INCHIAUX": "PIFGYFMNMQQUDV-PVFRIQHZSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ue9-6910050000-3f87f15db3fbcfa14e40"}, "peaks": [[55.05508, 77958.21875], [55.825939, 28577.048828], [55.828972, 217065.65625], [57.07077, 62546.117188], [62.022469, 4953.728027], [66.974586, 4446.115234], [67.054993, 160098.953125], [69.070633, 197281.34375], [69.073952, 2812.580322], [71.086258, 83878.554688], [79.054848, 76477.460938], [80.935387, 3893.48877], [81.070488, 567458.5625], [81.074402, 8713.28418], [83.086113, 307231.34375], [83.093483, 5806.322754], [84.873199, 4297.384766], [85.101807, 44399.148438], [86.096977, 1271832.875], [86.101227, 15477.270508], [86.436493, 4410.778809], [86.538872, 3878.64624], [91.054626, 28923.896484], [92.551323, 47480.210938], [93.070343, 202457.546875], [95.0494, 11790.678711], [95.085968, 856346.6875], [97.101624, 203563.390625], [97.107101, 3929.304199], [105.070259, 36499.722656], [107.078392, 7054.076172], [107.085808, 282503.0625], [107.093353, 3910.100342], [109.10144, 667966.6875], [111.117088, 174227.984375], [111.123047, 3197.26123], [119.085747, 33643.242188], [120.93084, 4941.482422], [121.092194, 9525.164062], [121.101303, 380712.46875], [121.110497, 7299.091309], [121.175598, 4321.569336], [123.107674, 6763.592773], [123.116913, 327900.5625], [125.132393, 78722.6875], [125.612328, 6902.019531], [132.080948, 13123.011719], [132.101852, 1628607.5], [133.101059, 62351.214844], [135.11673, 526203.9375], [137.132339, 178149.578125], [137.143066, 5258.737305], [139.148132, 15687.427734], [147.116699, 94033.265625], [149.132355, 647014.125], [151.14801, 144338.8125], [161.132385, 81730.15625], [163.133713, 7728.828125], [163.147903, 412086.59375], [165.163651, 94717.3125], [175.148026, 64671.011719], [177.151337, 2943.936035], [177.163483, 193039.28125], [177.179199, 6408.427246], [177.482864, 4230.949219], [179.179382, 70968.757812], [181.127457, 3695.229248], [187.146454, 6015.273438], [189.163559, 142086.0], [191.179047, 67610.789062], [193.194992, 74749.710938], [203.159836, 7325.668457], [203.179184, 204025.5], [205.19487, 78140.023438], [207.210495, 88672.039062], [217.194794, 115312.90625], [219.209702, 46860.765625], [221.226242, 24846.707031], [231.210541, 55232.398438], [233.226089, 21866.996094], [235.241928, 13969.008789], [238.576614, 4370.587402], [245.226074, 60637.03125], [247.241913, 39621.542969], [249.257553, 14825.049805], [259.241577, 40136.617188], [261.257172, 97870.828125], [273.256958, 6618.395508], [275.244904, 6159.964355], [275.272919, 67707.375], [287.272797, 12810.898438], [289.289032, 42205.683594], [301.288086, 11991.645508], [315.303284, 13533.213867], [328.466187, 5013.094727], [329.318848, 7652.872559], [371.366302, 463327.40625], [456.454987, 46848.351562], [502.30542, 25211.265625], [502.460815, 4127013.5], [502.515686, 82623.429688], [502.580719, 24240.744141], [502.613342, 31464.226562], [502.657318, 12845.629883]], "ms2_explained_intensity": 0.6854}, {"metadata": {"COMPOUND_NAME": "Isoleucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.461000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H59NO2/c1-8-22(4)30(31(35)36)34-25-16-18-32(6)24(20-25)12-13-26-28-15-14-27(23(5)11-9-10-21(2)3)33(28,7)19-17-29(26)32/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t22-,23+,24?,25?,26-,27+,28-,29-,30-,32-,33+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426912", "EXTRACTSCAN": "1526", "SCANS": "415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "415", "FORMULA": "C33H59NO2", "INCHIAUX": "PIFGYFMNMQQUDV-PVFRIQHZSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-5910050000-8b6c87e822343621097d"}, "peaks": [[50.25127, 11604.017578], [50.921471, 12091.897461], [53.039619, 17026.458984], [55.055069, 242382.859375], [55.825932, 77429.0625], [55.82896, 595797.8125], [57.068161, 16983.806641], [57.070709, 223720.015625], [61.142639, 13438.589844], [61.554741, 12906.076172], [64.294182, 12389.802734], [65.039459, 13444.125977], [67.051537, 27983.144531], [67.054977, 475108.25], [67.058571, 25451.685547], [69.066803, 22205.166016], [69.070618, 602486.75], [71.082558, 18898.523438], [71.086227, 227652.421875], [77.039368, 19901.759766], [79.054817, 245869.640625], [81.070473, 1681244.25], [81.074287, 26005.931641], [83.086113, 958503.3125], [83.090286, 18888.158203], [85.101738, 139301.234375], [86.09697, 2407080.0], [86.101334, 32138.871094], [90.037773, 18797.455078], [91.054703, 103126.546875], [92.553177, 85205.023438], [93.064438, 25495.783203], [93.070374, 609614.375], [95.049477, 21611.414062], [95.085953, 2624533.25], [95.090561, 51832.308594], [97.101547, 565172.625], [105.070137, 115999.414062], [107.078293, 21531.080078], [107.0858, 871771.875], [107.091377, 15371.30957], [107.093369, 22764.613281], [109.101433, 2169352.0], [111.11705, 439244.75], [118.032593, 34091.609375], [119.085716, 116545.242188], [121.092293, 35206.527344], [121.101257, 1249453.875], [123.11689, 1082507.75], [123.126373, 21799.626953], [125.13253, 253071.765625], [125.612717, 28830.519531], [132.101837, 3379028.75], [133.101181, 182450.234375], [135.116714, 1701583.0], [136.711166, 14731.746094], [137.124588, 12879.845703], [137.132263, 526392.0], [139.148056, 46535.871094], [147.116684, 331650.78125], [149.13237, 1999393.25], [151.147995, 400248.59375], [161.132339, 247962.296875], [163.133774, 29291.160156], [163.147842, 1287719.0], [163.161743, 29569.513672], [165.163788, 232427.625], [175.14801, 220731.28125], [177.149933, 11786.765625], [177.163498, 503014.15625], [179.17923, 173794.703125], [183.465805, 15307.561523], [189.163574, 377849.65625], [191.179337, 209489.765625], [193.194748, 230493.0625], [203.179291, 618947.875], [205.195114, 186271.734375], [207.210312, 220105.265625], [217.194595, 377117.625], [217.214401, 25432.472656], [219.210175, 135925.640625], [221.225998, 76850.601562], [231.210342, 165977.734375], [233.225845, 64513.644531], [235.240906, 42603.003906], [245.226028, 190320.015625], [247.241211, 115204.4375], [248.716553, 15379.001953], [249.257614, 16631.507812], [257.224701, 22583.818359], [259.241425, 109313.117188], [261.257416, 289790.59375], [273.257751, 20875.326172], [275.272705, 184083.296875], [287.27182, 39040.367188], [289.287811, 123251.273438], [297.466217, 14065.823242], [301.28894, 27231.681641], [315.306274, 32756.242188], [329.319611, 26470.669922], [371.366364, 1157247.25], [405.989197, 15532.537109], [456.453979, 200432.015625], [499.785828, 13978.800781], [502.304382, 66171.679688], [502.460785, 11283768.0], [502.515808, 204358.40625], [502.579956, 76523.375], [502.61264, 81288.492188], [502.657654, 34857.3125]], "ms2_explained_intensity": 0.6865}, {"metadata": {"COMPOUND_NAME": "Isoleucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.445000", "EXACTMASS": "499.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H57NO2/c1-8-22(4)30(31(35)36)34-25-16-18-32(6)24(20-25)12-13-26-28-15-14-27(23(5)11-9-10-21(2)3)33(28,7)19-17-29(26)32/h12,21-23,25-30,34H,8-11,13-20H2,1-7H3,(H,35,36)/t22-,23+,25?,26-,27+,28-,29-,30-,32-,33+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426913", "EXTRACTSCAN": "1527", "SCANS": "416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "416", "FORMULA": "C33H57NO2", "INCHIAUX": "BYYFDONLWHBQAT-BPHOXOFISA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00l2-5922000000-a85e0a5a89b20e90f73f"}, "peaks": [[53.03949, 9882.704102], [53.276009, 6575.664062], [53.57159, 6332.30127], [55.055111, 67782.921875], [55.60463, 18107.539062], [57.068668, 6713.15918], [57.07077, 88460.351562], [57.427952, 5644.316406], [58.954269, 6089.431641], [65.039719, 9501.921875], [67.04763, 7760.470703], [67.051498, 15419.349609], [67.054993, 211625.3125], [69.07058, 195275.640625], [70.065773, 25235.621094], [71.086319, 117082.570312], [77.03949, 11480.555664], [79.054878, 195234.03125], [81.070503, 2244498.5], [81.080162, 14408.938477], [83.086151, 231498.90625], [85.101662, 59282.003906], [86.097008, 234145.828125], [91.05471, 162809.734375], [91.122498, 7491.024902], [92.549423, 39178.910156], [93.070374, 390210.8125], [95.049583, 27567.607422], [95.085991, 729397.25], [95.092293, 15796.99707], [96.089493, 7965.729004], [97.096611, 4181.623047], [97.101608, 211047.421875], [105.07019, 364966.1875], [106.141373, 8716.319336], [107.074753, 9461.084961], [107.07843, 12104.78125], [107.085838, 435659.53125], [109.065681, 8758.033203], [109.09584, 15911.632812], [109.101463, 735822.25], [111.117088, 167966.546875], [116.070847, 35709.960938], [117.070259, 14347.283203], [119.07679, 12618.317383], [119.085678, 427260.65625], [119.094673, 11276.955078], [121.092506, 9801.264648], [121.101303, 421874.84375], [121.870621, 7945.631348], [123.116867, 301692.40625], [124.112091, 18702.294922], [125.1325, 86997.15625], [127.1483, 8088.492676], [131.085388, 76298.242188], [132.094131, 5721.26416], [132.101883, 286400.0625], [133.093109, 5470.980469], [133.101135, 408576.125], [135.11676, 662005.25], [137.132355, 139799.109375], [139.148041, 16644.052734], [145.090759, 14856.148438], [145.101105, 141225.90625], [147.104507, 19557.679688], [147.107651, 19026.738281], [147.116684, 1164401.625], [149.123123, 8497.196289], [149.132401, 494447.71875], [149.144836, 14332.774414], [151.148148, 104505.328125], [159.116577, 154160.90625], [161.132309, 995508.125], [163.147888, 191316.6875], [165.163849, 118583.1875], [170.117493, 20867.400391], [173.132217, 119963.625], [175.135941, 7286.610352], [175.147964, 563016.8125], [177.163803, 73307.890625], [179.179031, 100551.617188], [187.14772, 133502.3125], [189.163651, 252576.796875], [191.179703, 61790.539062], [193.194885, 103586.359375], [199.1474, 9231.290039], [201.163635, 184187.84375], [203.179337, 225699.234375], [205.194748, 95698.421875], [207.211075, 59843.578125], [215.179245, 285890.53125], [217.195099, 115107.023438], [219.210327, 118938.625], [221.226227, 22703.158203], [229.194733, 190846.703125], [231.21051, 32032.759766], [233.225891, 161778.59375], [235.242569, 25830.75], [241.19545, 14866.498047], [243.210449, 327110.78125], [245.226089, 64675.925781], [247.241653, 109934.742188], [253.903778, 7686.254883], [255.210342, 13522.458984], [257.225922, 180538.953125], [259.24176, 194684.53125], [261.258118, 43806.558594], [271.241241, 31947.380859], [273.25708, 113136.273438], [285.257324, 33515.28125], [287.272797, 165341.75], [299.273712, 30858.292969], [301.28717, 37491.296875], [313.288574, 48176.253906], [327.303131, 15215.157227], [341.315918, 8399.425781], [369.3508, 2186209.25], [456.62793, 9392.529297], [500.441315, 494930.09375]], "ms2_explained_intensity": 0.9258}, {"metadata": {"COMPOUND_NAME": "Isoleucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.445000", "EXACTMASS": "499.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H57NO2/c1-8-22(4)30(31(35)36)34-25-16-18-32(6)24(20-25)12-13-26-28-15-14-27(23(5)11-9-10-21(2)3)33(28,7)19-17-29(26)32/h12,21-23,25-30,34H,8-11,13-20H2,1-7H3,(H,35,36)/t22-,23+,25?,26-,27+,28-,29-,30-,32-,33+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426914", "EXTRACTSCAN": "1528", "SCANS": "417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "417", "FORMULA": "C33H57NO2", "INCHIAUX": "BYYFDONLWHBQAT-BPHOXOFISA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-4911040000-ee7a2a01783e023368ec"}, "peaks": [[50.49316, 21330.183594], [50.875431, 13619.275391], [53.03952, 26756.005859], [55.05508, 187521.484375], [55.601978, 88853.40625], [55.605, 670384.375], [56.050251, 73288.789062], [57.07074, 181310.796875], [58.70858, 13329.104492], [59.412449, 15871.134766], [62.58712, 15694.504883], [64.750763, 17526.082031], [66.767403, 14168.291992], [67.051529, 25589.042969], [67.05497, 494729.375], [68.050293, 28896.6875], [69.066803, 34574.300781], [69.070618, 698026.6875], [70.065819, 23416.820312], [71.086273, 204991.453125], [79.054817, 398304.09375], [80.272659, 16170.015625], [81.06044, 22714.519531], [81.070488, 2432105.75], [81.074081, 32928.992188], [81.075607, 37894.828125], [82.065262, 25199.058594], [83.086128, 589665.8125], [85.10183, 117774.75], [86.096962, 1777412.875], [86.1045, 24267.125], [91.054657, 395968.5625], [92.548279, 46671.460938], [92.554909, 57814.839844], [93.070351, 1040993.875], [95.049606, 77975.90625], [95.085983, 2011107.5], [97.101631, 464044.03125], [98.096977, 29605.919922], [105.044487, 17038.425781], [105.07019, 1132892.375], [107.078293, 32260.726562], [107.085823, 1124846.25], [107.093323, 27975.802734], [109.065163, 25084.144531], [109.093353, 20744.917969], [109.101448, 1597442.375], [111.117088, 378671.25], [111.443192, 15029.482422], [116.070572, 23743.996094], [116.107147, 18851.013672], [117.069992, 59035.453125], [118.086403, 49428.773438], [119.06057, 15637.80957], [119.076942, 31701.285156], [119.085663, 1034750.875], [121.092339, 24637.955078], [121.101288, 824530.5], [123.11689, 728881.8125], [124.098846, 24436.800781], [124.112137, 1242326.625], [125.109123, 31350.90625], [125.132538, 153133.171875], [130.077087, 20234.9375], [131.08548, 181095.296875], [132.101852, 1630167.25], [133.101089, 1147892.375], [135.116745, 2112523.75], [137.132217, 318708.125], [137.141968, 27528.212891], [138.127625, 36013.144531], [142.122864, 24098.654297], [144.102081, 30332.841797], [145.101105, 407703.125], [147.104477, 32370.265625], [147.116638, 2024437.375], [149.12326, 17560.328125], [149.132324, 903083.0625], [149.144562, 21845.986328], [151.147873, 192801.46875], [159.116699, 402137.625], [161.132278, 2752885.25], [163.147949, 409675.875], [165.163788, 148056.34375], [166.159164, 33471.648438], [170.105652, 31126.386719], [170.117294, 2283579.25], [173.132233, 287743.59375], [175.135544, 19639.394531], [175.147888, 993702.0], [177.163635, 149204.5], [179.179245, 126053.578125], [184.133118, 56177.875], [187.147781, 315042.46875], [189.163635, 326264.65625], [191.179642, 116641.0], [193.194901, 203959.0625], [199.14711, 27066.712891], [201.163635, 520170.875], [203.179337, 369990.84375], [205.176056, 22986.564453], [205.194885, 173470.40625], [207.210663, 156457.140625], [212.163773, 52498.160156], [214.729218, 18621.066406], [215.161514, 12754.526367], [215.179108, 557664.6875], [217.194702, 224291.875], [219.210236, 229163.59375], [221.226288, 47499.535156], [229.194717, 279697.71875], [231.210815, 68814.679688], [233.2258, 254309.53125], [235.242142, 29345.429688], [243.21019, 439175.34375], [244.138153, 17355.728516], [245.226395, 93599.609375], [247.24144, 149566.34375], [255.210052, 50870.027344], [257.225983, 298291.75], [259.241638, 262592.09375], [261.256805, 96230.585938], [271.241394, 36294.132812], [273.257233, 162005.09375], [275.273041, 35155.808594], [285.257568, 37153.148438], [287.272705, 218520.546875], [289.288757, 39794.820312], [299.273132, 59776.433594], [301.288055, 92637.78125], [303.302795, 17079.068359], [313.288635, 82892.953125], [325.902771, 17692.582031], [327.302948, 88771.6875], [369.350739, 2696469.25], [383.370026, 22583.439453], [454.440247, 311420.6875], [500.445099, 12793651.0], [500.503387, 162785.171875], [500.562195, 92043.054688], [500.596649, 77856.664062]], "ms2_explained_intensity": 0.7247}, {"metadata": {"COMPOUND_NAME": "Lysine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "517.472000", "EXACTMASS": "516.465", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H60N2O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(35-30(31(36)37)11-6-7-20-34)16-18-32(24,4)29(26)17-19-33(27,28)5/h22-30,35H,6-21,34H2,1-5H3,(H,36,37)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426915", "EXTRACTSCAN": "1529", "SCANS": "418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "418", "INCHIAUX": "FRJKZTRSSQOOOO-AXNHSKJXSA-N", "FORMULA": "C33H60N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0159-5900070000-f56e7efebba1d50a1e26"}, "peaks": [[54.330299, 16373.306641], [55.05275, 19127.685547], [55.055069, 253241.203125], [55.495541, 24810.160156], [55.60474, 50919.800781], [56.05024, 45489.839844], [57.068031, 27278.966797], [57.070679, 258298.1875], [57.493641, 136010.859375], [57.496811, 1030677.25], [65.039543, 18414.927734], [67.051567, 34174.914062], [67.054962, 540716.9375], [69.07058, 548373.0625], [71.086197, 261363.3125], [77.03878, 16761.439453], [79.054779, 254857.265625], [81.070457, 1848942.125], [81.074333, 19656.703125], [82.073677, 21786.570312], [83.086067, 1096692.0], [83.089607, 19416.720703], [83.091133, 36732.304688], [84.081299, 5553146.0], [84.085419, 75596.664062], [85.065048, 39778.8125], [85.101669, 157712.453125], [86.09668, 33779.699219], [86.338257, 18958.033203], [91.054497, 105563.289062], [92.551804, 137258.6875], [93.070267, 682153.125], [95.04953, 43716.878906], [95.085938, 3078649.25], [95.090767, 58085.449219], [97.101547, 683299.0625], [99.055519, 19365.546875], [101.107483, 59932.144531], [102.091797, 67743.015625], [104.100441, 18534.408203], [105.069969, 107616.078125], [106.046043, 19590.091797], [107.078293, 29300.273438], [107.085777, 1023639.1875], [107.09127, 20293.507812], [109.101387, 2483814.5], [111.116989, 520384.25], [112.075829, 55989.175781], [115.84214, 21141.71875], [119.085312, 96685.429688], [121.101219, 1450277.125], [123.107674, 25108.298828], [123.116814, 1112286.875], [125.132568, 190681.4375], [128.143112, 20873.882812], [129.102173, 578822.5], [129.365356, 42581.546875], [130.086166, 6222073.0], [133.101013, 222806.578125], [135.116669, 1718451.625], [137.132202, 544912.375], [147.102676, 20159.736328], [147.112518, 3004645.5], [148.119431, 23598.583984], [148.628036, 19543.568359], [149.132278, 2192323.25], [151.147888, 373504.8125], [161.132233, 330880.90625], [163.133865, 34190.425781], [163.147781, 1315497.125], [163.161743, 33047.003906], [165.163666, 228568.6875], [175.147751, 247773.296875], [177.163376, 514965.71875], [179.179153, 166589.125], [189.163483, 397983.59375], [191.17955, 160803.21875], [193.194687, 237401.6875], [203.179123, 591898.8125], [205.194641, 165982.34375], [207.210281, 231250.796875], [217.194916, 349365.0625], [219.210251, 125576.46875], [221.226852, 62816.269531], [231.210159, 129003.6875], [233.226059, 50969.792969], [235.241302, 33037.789062], [239.38295, 24095.802734], [245.226151, 149265.796875], [247.241516, 102574.09375], [259.241425, 104157.570312], [261.257446, 289419.375], [262.005035, 22881.625], [275.272705, 194298.421875], [287.273224, 27331.359375], [289.288788, 109088.882812], [303.302643, 23264.210938], [315.303345, 59956.917969], [329.319733, 37596.335938], [370.355255, 36574.042969], [371.365723, 796400.625], [388.392761, 112796.703125], [454.439026, 65703.015625], [471.466064, 26104.501953], [472.451385, 108688.96875], [473.479004, 24962.314453], [499.462036, 467421.34375], [500.444946, 770402.0625], [517.471436, 19553474.0], [517.534851, 256654.5], [517.6297, 142166.609375], [517.674255, 52928.816406], [543.597534, 25188.929688]], "ms2_explained_intensity": 0.6538}, {"metadata": {"COMPOUND_NAME": "Lysine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "517.472000", "EXACTMASS": "516.465", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H60N2O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(35-20-7-6-11-30(34)31(36)37)16-18-32(24,4)29(26)17-19-33(27,28)5/h22-30,35H,6-21,34H2,1-5H3,(H,36,37)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426916", "EXTRACTSCAN": "1530", "SCANS": "419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "419", "INCHIAUX": "GUXIFDNSPJZCAS-AXNHSKJXSA-N", "FORMULA": "C33H60N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0159-5900070000-f56e7efebba1d50a1e26"}, "peaks": [[54.330299, 16373.306641], [55.05275, 19127.685547], [55.055069, 253241.203125], [55.495541, 24810.160156], [55.60474, 50919.800781], [56.05024, 45489.839844], [57.068031, 27278.966797], [57.070679, 258298.1875], [57.493641, 136010.859375], [57.496811, 1030677.25], [65.039543, 18414.927734], [67.051567, 34174.914062], [67.054962, 540716.9375], [69.07058, 548373.0625], [71.086197, 261363.3125], [77.03878, 16761.439453], [79.054779, 254857.265625], [81.070457, 1848942.125], [81.074333, 19656.703125], [82.073677, 21786.570312], [83.086067, 1096692.0], [83.089607, 19416.720703], [83.091133, 36732.304688], [84.081299, 5553146.0], [84.085419, 75596.664062], [85.065048, 39778.8125], [85.101669, 157712.453125], [86.09668, 33779.699219], [86.338257, 18958.033203], [91.054497, 105563.289062], [92.551804, 137258.6875], [93.070267, 682153.125], [95.04953, 43716.878906], [95.085938, 3078649.25], [95.090767, 58085.449219], [97.101547, 683299.0625], [99.055519, 19365.546875], [101.107483, 59932.144531], [102.091797, 67743.015625], [104.100441, 18534.408203], [105.069969, 107616.078125], [106.046043, 19590.091797], [107.078293, 29300.273438], [107.085777, 1023639.1875], [107.09127, 20293.507812], [109.101387, 2483814.5], [111.116989, 520384.25], [112.075829, 55989.175781], [115.84214, 21141.71875], [119.085312, 96685.429688], [121.101219, 1450277.125], [123.107674, 25108.298828], [123.116814, 1112286.875], [125.132568, 190681.4375], [128.143112, 20873.882812], [129.102173, 578822.5], [129.365356, 42581.546875], [130.086166, 6222073.0], [133.101013, 222806.578125], [135.116669, 1718451.625], [137.132202, 544912.375], [147.102676, 20159.736328], [147.112518, 3004645.5], [148.119431, 23598.583984], [148.628036, 19543.568359], [149.132278, 2192323.25], [151.147888, 373504.8125], [161.132233, 330880.90625], [163.133865, 34190.425781], [163.147781, 1315497.125], [163.161743, 33047.003906], [165.163666, 228568.6875], [175.147751, 247773.296875], [177.163376, 514965.71875], [179.179153, 166589.125], [189.163483, 397983.59375], [191.17955, 160803.21875], [193.194687, 237401.6875], [203.179123, 591898.8125], [205.194641, 165982.34375], [207.210281, 231250.796875], [217.194916, 349365.0625], [219.210251, 125576.46875], [221.226852, 62816.269531], [231.210159, 129003.6875], [233.226059, 50969.792969], [235.241302, 33037.789062], [239.38295, 24095.802734], [245.226151, 149265.796875], [247.241516, 102574.09375], [259.241425, 104157.570312], [261.257446, 289419.375], [262.005035, 22881.625], [275.272705, 194298.421875], [287.273224, 27331.359375], [289.288788, 109088.882812], [303.302643, 23264.210938], [315.303345, 59956.917969], [329.319733, 37596.335938], [370.355255, 36574.042969], [371.365723, 796400.625], [388.392761, 112796.703125], [454.439026, 65703.015625], [471.466064, 26104.501953], [472.451385, 108688.96875], [473.479004, 24962.314453], [499.462036, 467421.34375], [500.444946, 770402.0625], [517.471436, 19553474.0], [517.534851, 256654.5], [517.6297, 142166.609375], [517.674255, 52928.816406], [543.597534, 25188.929688]], "ms2_explained_intensity": 0.6538}, {"metadata": {"COMPOUND_NAME": "Lysine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "515.456000", "EXACTMASS": "514.45", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N2O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(35-30(31(36)37)11-6-7-20-34)16-18-32(24,4)29(26)17-19-33(27,28)5/h12,22-23,25-30,35H,6-11,13-21,34H2,1-5H3,(H,36,37)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426917", "EXTRACTSCAN": "1531", "SCANS": "420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "420", "INCHIAUX": "JYDJVTKQMWXCTP-AONBPMGASA-N", "FORMULA": "C33H58N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0159-4921030000-998e8a5e93230acdaf71"}, "peaks": [[50.51688, 16479.496094], [50.929939, 17836.183594], [53.039539, 37220.492188], [53.112019, 16696.271484], [54.00267, 17280.216797], [55.055069, 202250.96875], [55.381149, 20554.980469], [56.050369, 34107.183594], [57.070751, 213344.53125], [57.269741, 97444.9375], [57.272919, 570031.25], [67.054962, 427668.625], [67.058563, 26224.130859], [69.070602, 567947.3125], [71.086243, 279801.28125], [72.347107, 18397.412109], [79.054787, 427057.96875], [81.070473, 4655458.5], [83.086067, 636439.625], [83.091164, 25311.488281], [84.081322, 2446016.0], [85.101677, 159780.15625], [86.096909, 138541.171875], [91.054604, 450385.5625], [92.336113, 22550.953125], [92.548607, 69013.890625], [92.555191, 64087.265625], [93.070343, 1066246.25], [93.802994, 19717.529297], [95.049553, 77000.882812], [95.08593, 2342428.25], [96.081192, 47320.519531], [97.101547, 593640.8125], [101.107491, 19630.527344], [105.07016, 1135940.5], [107.085808, 1222419.625], [109.101418, 1951458.75], [111.117058, 503085.8125], [112.075897, 34490.3125], [117.070267, 99070.703125], [119.085632, 1099884.75], [121.092194, 42800.878906], [121.101242, 1142472.0], [122.096626, 43170.152344], [123.116852, 909062.8125], [124.112091, 369030.40625], [124.120903, 33359.808594], [125.132538, 203533.21875], [127.148201, 26071.957031], [128.07048, 203161.96875], [128.861664, 25114.597656], [129.102234, 207344.3125], [130.078369, 40551.851562], [130.086166, 2551791.75], [131.085419, 227607.875], [133.101059, 1194611.5], [133.111298, 46038.503906], [135.116669, 2124923.25], [137.132309, 404134.3125], [139.148132, 47792.460938], [140.107269, 45483.835938], [142.085999, 28047.140625], [145.100922, 351507.4375], [145.111649, 23757.572266], [147.11525, 3671686.25], [149.119949, 32725.177734], [149.122437, 23367.449219], [149.132294, 1473395.75], [149.144424, 54280.367188], [151.147949, 294769.34375], [159.116608, 501350.625], [161.132233, 2987568.5], [163.147873, 546778.5], [165.163757, 328126.4375], [168.101562, 281362.28125], [168.114777, 22719.585938], [173.132156, 305508.15625], [175.147873, 1385012.25], [175.163315, 47105.140625], [175.748489, 23438.501953], [177.163651, 237502.328125], [179.179047, 267627.28125], [179.389404, 22905.603516], [181.862808, 21364.132812], [185.12822, 529265.0625], [187.147888, 336581.625], [189.163498, 717286.375], [191.178696, 104755.921875], [193.194672, 247725.203125], [200.155014, 25925.523438], [201.163483, 648792.75], [203.179199, 611370.375], [203.197021, 40375.542969], [205.194565, 270157.9375], [207.210526, 175920.53125], [215.179001, 756390.0], [217.194641, 337990.09375], [219.210403, 324794.875], [221.226196, 80572.765625], [229.194702, 442139.96875], [231.210617, 88166.78125], [233.225922, 426746.625], [235.241776, 60132.855469], [241.194275, 24267.474609], [243.210175, 765719.5625], [245.225327, 183392.578125], [247.241791, 237772.0], [255.209335, 32252.205078], [257.225739, 475571.09375], [257.253387, 24005.353516], [259.241486, 497904.5625], [261.257294, 179063.890625], [271.241272, 61889.636719], [273.25705, 313713.21875], [275.273193, 46061.296875], [285.257721, 77980.882812], [287.272614, 433239.6875], [299.27182, 94287.242188], [301.288147, 140005.875], [313.287994, 156762.265625], [327.304871, 62019.371094], [369.350616, 5346033.5], [369.447083, 32626.09375], [386.378906, 153478.671875], [452.423065, 41892.585938], [454.43924, 59725.171875], [470.434631, 130898.023438], [471.47049, 40287.847656], [497.444946, 219482.78125], [498.429199, 355789.875], [515.455872, 11430015.0], [515.612915, 72169.664062], [529.466797, 21557.330078], [532.508911, 22673.21875]], "ms2_explained_intensity": 0.7461}, {"metadata": {"COMPOUND_NAME": "Lysine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "515.456000", "EXACTMASS": "514.45", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H58N2O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(35-20-7-6-11-30(34)31(36)37)16-18-32(24,4)29(26)17-19-33(27,28)5/h12,22-23,25-30,35H,6-11,13-21,34H2,1-5H3,(H,36,37)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426918", "EXTRACTSCAN": "1532", "SCANS": "421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "421", "INCHIAUX": "XCFJXNCJGYFEIZ-AONBPMGASA-N", "FORMULA": "C33H58N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0159-4921030000-998e8a5e93230acdaf71"}, "peaks": [[50.51688, 16479.496094], [50.929939, 17836.183594], [53.039539, 37220.492188], [53.112019, 16696.271484], [54.00267, 17280.216797], [55.055069, 202250.96875], [55.381149, 20554.980469], [56.050369, 34107.183594], [57.070751, 213344.53125], [57.269741, 97444.9375], [57.272919, 570031.25], [67.054962, 427668.625], [67.058563, 26224.130859], [69.070602, 567947.3125], [71.086243, 279801.28125], [72.347107, 18397.412109], [79.054787, 427057.96875], [81.070473, 4655458.5], [83.086067, 636439.625], [83.091164, 25311.488281], [84.081322, 2446016.0], [85.101677, 159780.15625], [86.096909, 138541.171875], [91.054604, 450385.5625], [92.336113, 22550.953125], [92.548607, 69013.890625], [92.555191, 64087.265625], [93.070343, 1066246.25], [93.802994, 19717.529297], [95.049553, 77000.882812], [95.08593, 2342428.25], [96.081192, 47320.519531], [97.101547, 593640.8125], [101.107491, 19630.527344], [105.07016, 1135940.5], [107.085808, 1222419.625], [109.101418, 1951458.75], [111.117058, 503085.8125], [112.075897, 34490.3125], [117.070267, 99070.703125], [119.085632, 1099884.75], [121.092194, 42800.878906], [121.101242, 1142472.0], [122.096626, 43170.152344], [123.116852, 909062.8125], [124.112091, 369030.40625], [124.120903, 33359.808594], [125.132538, 203533.21875], [127.148201, 26071.957031], [128.07048, 203161.96875], [128.861664, 25114.597656], [129.102234, 207344.3125], [130.078369, 40551.851562], [130.086166, 2551791.75], [131.085419, 227607.875], [133.101059, 1194611.5], [133.111298, 46038.503906], [135.116669, 2124923.25], [137.132309, 404134.3125], [139.148132, 47792.460938], [140.107269, 45483.835938], [142.085999, 28047.140625], [145.100922, 351507.4375], [145.111649, 23757.572266], [147.11525, 3671686.25], [149.119949, 32725.177734], [149.122437, 23367.449219], [149.132294, 1473395.75], [149.144424, 54280.367188], [151.147949, 294769.34375], [159.116608, 501350.625], [161.132233, 2987568.5], [163.147873, 546778.5], [165.163757, 328126.4375], [168.101562, 281362.28125], [168.114777, 22719.585938], [173.132156, 305508.15625], [175.147873, 1385012.25], [175.163315, 47105.140625], [175.748489, 23438.501953], [177.163651, 237502.328125], [179.179047, 267627.28125], [179.389404, 22905.603516], [181.862808, 21364.132812], [185.12822, 529265.0625], [187.147888, 336581.625], [189.163498, 717286.375], [191.178696, 104755.921875], [193.194672, 247725.203125], [200.155014, 25925.523438], [201.163483, 648792.75], [203.179199, 611370.375], [203.197021, 40375.542969], [205.194565, 270157.9375], [207.210526, 175920.53125], [215.179001, 756390.0], [217.194641, 337990.09375], [219.210403, 324794.875], [221.226196, 80572.765625], [229.194702, 442139.96875], [231.210617, 88166.78125], [233.225922, 426746.625], [235.241776, 60132.855469], [241.194275, 24267.474609], [243.210175, 765719.5625], [245.225327, 183392.578125], [247.241791, 237772.0], [255.209335, 32252.205078], [257.225739, 475571.09375], [257.253387, 24005.353516], [259.241486, 497904.5625], [261.257294, 179063.890625], [271.241272, 61889.636719], [273.25705, 313713.21875], [275.273193, 46061.296875], [285.257721, 77980.882812], [287.272614, 433239.6875], [299.27182, 94287.242188], [301.288147, 140005.875], [313.287994, 156762.265625], [327.304871, 62019.371094], [369.350616, 5346033.5], [369.447083, 32626.09375], [386.378906, 153478.671875], [452.423065, 41892.585938], [454.43924, 59725.171875], [470.434631, 130898.023438], [471.47049, 40287.847656], [497.444946, 219482.78125], [498.429199, 355789.875], [515.455872, 11430015.0], [515.612915, 72169.664062], [529.466797, 21557.330078], [532.508911, 22673.21875]], "ms2_explained_intensity": 0.7461}, {"metadata": {"COMPOUND_NAME": "Methionine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.417000", "EXACTMASS": "519.411", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H57NO2S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(33-29(30(34)35)16-19-36-6)14-17-31(23,4)28(25)15-18-32(26,27)5/h21-29,33H,7-20H2,1-6H3,(H,34,35)/t22-,23?,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426919", "EXTRACTSCAN": "1533", "SCANS": "422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "422", "FORMULA": "C32H57NO2S", "INCHIAUX": "TWDFKXKUUSBZPB-QIVOFMSXSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0fk9-3900030000-039af7d69f1413fbd338"}, "peaks": [[51.596119, 2244.2229], [53.039459, 3518.080811], [54.413719, 1943.937134], [55.052639, 3647.795898], [55.055069, 33543.714844], [56.05032, 42516.371094], [57.070709, 22522.443359], [57.82093, 6654.084961], [57.824051, 60546.257812], [58.432861, 2339.275391], [58.514111, 1883.92627], [58.878689, 2019.480957], [61.01144, 25141.798828], [67.051643, 3980.258789], [67.054977, 61798.683594], [69.070587, 69618.132812], [71.086182, 24556.082031], [74.060623, 4363.121094], [79.054817, 38137.128906], [81.070457, 222998.734375], [81.074493, 2375.777344], [81.075577, 2349.043945], [83.08606, 105722.679688], [85.02887, 6017.930176], [85.101913, 15450.474609], [86.36348, 2237.299316], [87.026733, 19584.792969], [90.965797, 2040.380493], [91.05468, 12062.658203], [92.548576, 4707.378418], [92.554878, 9087.701172], [93.070328, 73357.21875], [95.049507, 4009.101562], [95.08593, 325511.375], [95.09053, 4267.98291], [95.092468, 4512.279297], [97.101517, 71140.0], [102.05526, 28084.111328], [104.053139, 240760.5625], [104.058708, 2877.416748], [105.000504, 3088.609375], [105.036949, 6020.365234], [105.070129, 19105.523438], [107.078484, 5400.376465], [107.085762, 128389.398438], [107.091232, 2181.095459], [109.101402, 276834.25], [111.117073, 62275.972656], [119.08564, 14852.293945], [121.101227, 159517.25], [121.107811, 3296.562988], [123.116882, 129842.21875], [123.126167, 2783.602783], [125.124153, 3323.389404], [125.132507, 26995.300781], [130.102158, 3739.625977], [133.031647, 363267.5625], [133.100876, 21794.990234], [135.116669, 201494.78125], [137.132263, 59511.03125], [139.14801, 4672.072754], [145.100983, 5015.633789], [147.116592, 46127.46875], [149.132294, 247123.546875], [150.058136, 624164.875], [151.147812, 44163.117188], [159.116837, 6466.547852], [161.132309, 35965.0625], [163.137894, 3607.073242], [163.147812, 155436.765625], [163.162018, 4496.680664], [165.163513, 34408.410156], [173.132416, 4090.697998], [175.147827, 23806.75], [177.163559, 58924.488281], [179.179123, 23832.425781], [187.147842, 2674.565186], [189.163666, 51058.671875], [191.179443, 21686.068359], [193.194763, 22913.681641], [203.17923, 60551.8125], [205.194641, 31832.134766], [207.210281, 25781.630859], [210.559143, 2744.854736], [217.194809, 40465.542969], [219.209488, 18021.574219], [221.226227, 7646.54541], [231.210052, 16572.265625], [233.226395, 5113.256348], [235.240158, 5349.229004], [245.225662, 22854.642578], [247.242172, 12684.145508], [249.256897, 5494.401367], [255.210281, 8346.47168], [257.224915, 3635.389893], [259.241882, 14276.25293], [261.257355, 32667.330078], [275.271973, 16976.556641], [287.2742, 3977.197021], [289.289093, 12803.949219], [301.289093, 4233.772461], [315.303864, 5365.755859], [367.335693, 9988.883789], [371.329407, 3017.275879], [371.366058, 155160.1875], [390.321381, 2708.987549], [472.581268, 2719.226074], [474.412018, 7344.822266], [520.417053, 1132869.25], [520.577271, 7707.612305]], "ms2_explained_intensity": 0.748}, {"metadata": {"COMPOUND_NAME": "Methionine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.417000", "EXACTMASS": "519.411", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H57NO2S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(33-29(30(34)35)16-19-36-6)14-17-31(23,4)28(25)15-18-32(26,27)5/h21-29,33H,7-20H2,1-6H3,(H,34,35)/t22-,23?,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426920", "EXTRACTSCAN": "1534", "SCANS": "423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "423", "FORMULA": "C32H57NO2S", "INCHIAUX": "TWDFKXKUUSBZPB-QIVOFMSXSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-4910040000-105bba923da4bfacadcb"}, "peaks": [[53.03941, 14404.3125], [55.055099, 112769.570312], [55.927448, 6019.884277], [56.048, 8763.942383], [56.050301, 88371.671875], [57.070728, 88139.484375], [57.820938, 30211.080078], [57.824089, 237596.359375], [61.011391, 42465.871094], [62.46051, 8558.599609], [62.976749, 6385.292969], [67.054993, 195375.171875], [69.066872, 11964.837891], [69.070587, 211253.578125], [71.086243, 107217.773438], [71.23394, 6239.00293], [74.060577, 8093.709473], [74.728889, 6472.468262], [79.054764, 109826.492188], [81.07045, 760965.9375], [81.074127, 11110.948242], [83.086067, 400734.84375], [83.091133, 16778.851562], [85.101624, 60785.460938], [87.026688, 26690.96875], [90.032013, 14913.582031], [90.037643, 308902.15625], [90.818642, 7700.236328], [91.054611, 33721.820312], [92.55085, 80423.476562], [93.065567, 5183.205566], [93.070297, 287234.65625], [95.08593, 1150812.125], [97.096413, 6348.873535], [97.101509, 252343.859375], [97.107933, 10034.395508], [100.02179, 86884.367188], [102.055237, 43017.796875], [104.053146, 379969.9375], [105.069992, 45222.03125], [106.353523, 6830.380859], [107.078346, 16690.296875], [107.085747, 428326.8125], [109.101387, 898950.375], [111.117027, 212721.78125], [118.032257, 127574.210938], [119.085823, 37509.042969], [120.080948, 20912.300781], [121.09227, 13905.453125], [121.101227, 531206.5625], [123.107674, 11159.357422], [123.110336, 9165.579102], [123.116814, 450623.1875], [125.1325, 87228.28125], [130.101532, 13030.735352], [132.047623, 145746.265625], [133.031647, 632672.5625], [133.101105, 53437.710938], [135.116684, 689849.3125], [137.132248, 198166.625], [139.148895, 9234.080078], [147.116562, 133888.28125], [149.122345, 18291.496094], [149.132294, 753773.875], [150.058151, 1797060.75], [151.147903, 131458.5], [154.316193, 8330.251953], [161.132324, 125600.046875], [163.133621, 12027.619141], [163.137375, 8178.80957], [163.147797, 495393.3125], [165.163651, 110060.976562], [166.085739, 8523.696289], [175.147873, 90227.867188], [177.163452, 218442.890625], [179.179108, 70402.359375], [189.163406, 174475.0], [191.179077, 67541.296875], [193.195023, 94724.75], [203.160309, 9184.224609], [203.17926, 259822.96875], [205.194839, 84933.1875], [207.210602, 91669.90625], [217.194611, 149667.875], [219.209991, 65911.1875], [221.226715, 30252.595703], [231.209381, 57543.503906], [233.225861, 27784.021484], [235.241714, 15385.96582], [245.226959, 60597.941406], [247.241348, 48463.648438], [259.240845, 45045.035156], [261.257446, 104508.648438], [263.27417, 12134.700195], [273.257324, 14504.71875], [275.272827, 68472.84375], [287.2742, 17210.324219], [289.287476, 49372.019531], [292.199738, 8537.393555], [301.290039, 16818.550781], [315.304749, 17347.546875], [337.766327, 8308.260742], [371.366394, 468665.90625], [474.41153, 29914.246094], [496.329163, 9799.947266], [520.254517, 32414.894531], [520.292175, 18332.292969], [520.416992, 4549201.0], [520.576965, 31873.208984]], "ms2_explained_intensity": 0.7038}, {"metadata": {"COMPOUND_NAME": "Methionine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.417000", "EXACTMASS": "519.411", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H57NO2S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(33-29(30(34)35)16-19-36-6)14-17-31(23,4)28(25)15-18-32(26,27)5/h21-29,33H,7-20H2,1-6H3,(H,34,35)/t22-,23?,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426921", "EXTRACTSCAN": "1535", "SCANS": "424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "424", "FORMULA": "C32H57NO2S", "INCHIAUX": "TWDFKXKUUSBZPB-QIVOFMSXSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-5910040000-5a6ac5e2707cb93a32e1"}, "peaks": [[53.039558, 5852.551758], [55.052639, 7989.965332], [55.05508, 81900.609375], [56.047878, 6874.910156], [56.050331, 56877.527344], [57.07074, 67151.890625], [57.820938, 26318.111328], [57.824131, 192548.828125], [65.039253, 6609.406738], [67.051537, 9022.357422], [67.054993, 180920.28125], [67.058617, 9535.393555], [69.066856, 5715.855469], [69.07061, 143783.671875], [71.082626, 6316.876953], [71.086273, 79532.046875], [73.011223, 18728.160156], [73.241737, 3798.677246], [77.544647, 4253.535156], [79.054764, 92608.015625], [81.07048, 735840.5], [81.074158, 10716.162109], [81.075531, 9590.713867], [82.073753, 30145.931641], [83.086113, 327377.375], [83.09034, 4531.60791], [85.101677, 47741.773438], [86.295563, 5445.478516], [88.039574, 5297.710938], [89.105347, 5680.584961], [90.037697, 602013.5625], [91.054703, 40347.148438], [92.55101, 50840.96875], [93.070374, 247081.875], [95.049393, 10431.704102], [95.08596, 898265.25], [97.101562, 202121.484375], [100.015388, 10044.103516], [100.021889, 177178.0], [105.070084, 37820.605469], [107.0858, 346034.375], [107.093399, 6756.895996], [109.064873, 4292.619629], [109.101433, 713891.0625], [110.10508, 4466.263672], [111.117104, 161298.390625], [116.070641, 10337.59375], [116.655807, 5084.379395], [118.03228, 262674.03125], [118.038933, 3471.160156], [119.025833, 4498.969727], [119.085739, 44704.703125], [121.101257, 416386.40625], [121.110352, 9532.431641], [123.116867, 364616.46875], [123.126007, 12459.262695], [125.132477, 80920.976562], [130.101639, 10224.982422], [132.047714, 294694.125], [133.031601, 13434.894531], [133.101105, 66193.867188], [135.11673, 570305.875], [135.127518, 11192.887695], [137.132339, 192068.625], [139.148285, 10247.775391], [147.105652, 9040.764648], [147.116745, 127591.757812], [147.128433, 7649.28418], [149.132355, 612898.3125], [150.058182, 1089037.5], [151.147964, 109567.445312], [152.053864, 7756.350098], [161.132278, 93601.789062], [162.136047, 6583.547852], [163.147888, 379477.0], [164.152054, 6178.8125], [165.163483, 84090.25], [175.147919, 79907.460938], [177.151199, 3251.186035], [177.163483, 178065.84375], [177.178925, 5108.445801], [179.179169, 60970.390625], [183.228058, 4989.848145], [189.149506, 4033.291016], [189.163467, 149457.578125], [191.179047, 55219.664062], [193.194901, 84186.789062], [203.160065, 6400.892578], [203.179245, 186773.015625], [205.194641, 64653.378906], [207.210526, 75603.585938], [215.179306, 4793.131348], [217.194733, 128958.804688], [219.210999, 44487.273438], [221.22554, 24231.591797], [229.19458, 5370.892578], [231.21048, 49728.289062], [233.225067, 22257.257812], [235.241745, 19158.765625], [235.271408, 4268.255859], [243.209991, 12633.267578], [245.226044, 65162.140625], [247.241455, 31370.830078], [249.257553, 5903.132324], [257.225983, 7301.674316], [259.241547, 36070.730469], [261.257019, 82051.6875], [273.258026, 10959.985352], [275.273224, 51641.738281], [287.273041, 17659.123047], [289.287201, 38596.546875], [301.289551, 13919.288086], [315.303986, 20226.083984], [329.319122, 17153.398438], [369.350525, 21456.072266], [370.353973, 9534.851562], [371.366089, 358582.5], [460.396545, 32879.605469], [520.417236, 3605887.5], [520.578003, 29829.517578], [520.623474, 9084.085938]], "ms2_explained_intensity": 0.7075}, {"metadata": {"COMPOUND_NAME": "Methionine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.402000", "EXACTMASS": "517.395", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H55NO2S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(33-29(30(34)35)16-19-36-6)14-17-31(23,4)28(25)15-18-32(26,27)5/h10,21-22,24-29,33H,7-9,11-20H2,1-6H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426922", "EXTRACTSCAN": "1536", "SCANS": "425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "425", "FORMULA": "C32H55NO2S", "INCHIAUX": "MXUJEEVBIMHYOQ-ACUFAKAJSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-3910030000-d8a46a2edceee1e07cf7"}, "peaks": [[51.080929, 4767.702148], [52.8606, 5023.453613], [53.414452, 5319.724609], [55.055012, 45397.414062], [56.050419, 34539.773438], [56.812672, 4537.528809], [57.070789, 45491.9375], [57.597, 21252.019531], [57.600201, 135678.890625], [65.039291, 6132.865234], [65.827141, 4732.018066], [67.055, 106172.539062], [69.070633, 95503.390625], [71.049988, 5488.866699], [71.086189, 55467.691406], [73.011482, 17285.039062], [79.054848, 75269.351562], [81.07048, 596402.9375], [82.065651, 15306.835938], [83.086143, 104347.304688], [85.101784, 21660.832031], [87.026863, 16092.414062], [88.022217, 7461.28418], [89.49157, 5612.145508], [90.037666, 216909.28125], [91.054626, 120578.078125], [92.549217, 40765.488281], [92.555763, 18315.042969], [93.070343, 240161.34375], [95.049812, 15128.234375], [95.081642, 8164.668457], [95.08596, 444327.3125], [97.101547, 92338.492188], [100.021912, 76603.117188], [102.055061, 4924.522461], [103.054489, 5974.255371], [105.070198, 240707.859375], [107.078369, 9520.337891], [107.0858, 254777.96875], [109.093651, 11565.6875], [109.101379, 320946.375], [109.109001, 5987.862793], [111.117027, 79163.429688], [114.055313, 56348.117188], [116.029549, 5866.213867], [116.070953, 24813.75], [117.070221, 19044.365234], [118.032341, 84683.984375], [119.077011, 7476.038086], [119.078644, 4584.880371], [119.08564, 256448.9375], [121.092339, 8224.029297], [121.101273, 184381.015625], [123.116913, 156467.5625], [125.132729, 38951.613281], [128.052826, 79021.109375], [128.804535, 6755.228027], [129.598236, 11672.110352], [131.085526, 54195.664062], [132.047607, 103485.671875], [133.031876, 8815.137695], [133.101059, 249035.40625], [135.107834, 9255.369141], [135.116699, 466965.625], [137.132431, 74716.71875], [138.942963, 6056.587891], [145.101028, 94723.726562], [147.104034, 8500.964844], [147.106903, 5321.40332], [147.116623, 507846.5625], [148.042938, 31402.71875], [149.121368, 4060.859375], [149.132355, 247014.765625], [150.047745, 6104.17627], [150.058182, 364675.53125], [151.148163, 55409.777344], [156.047684, 23978.998047], [159.116638, 106801.882812], [161.12088, 10931.066406], [161.132263, 631414.125], [163.147888, 88973.8125], [165.163895, 42622.589844], [170.062836, 54334.664062], [173.132156, 71208.703125], [175.147873, 248087.765625], [175.163208, 6208.038086], [177.163864, 43331.398438], [179.178894, 36769.523438], [185.132935, 10756.172852], [187.147827, 94785.820312], [188.073685, 350612.21875], [189.163528, 89814.421875], [191.179718, 21414.226562], [193.194595, 51262.171875], [201.163528, 114893.445312], [202.089462, 13034.532227], [203.179199, 92629.382812], [205.194717, 41144.363281], [207.210724, 34071.835938], [215.179138, 126143.945312], [217.194748, 47378.125], [219.210175, 56158.875], [221.225754, 13299.536133], [229.194855, 74587.15625], [231.210983, 11742.49707], [233.225876, 62798.382812], [241.193665, 6424.131348], [243.210312, 112012.554688], [245.226578, 17594.177734], [247.241486, 34629.363281], [257.225739, 66506.914062], [259.24118, 63238.386719], [261.25769, 29778.941406], [266.163055, 6531.803711], [271.241394, 8105.105957], [273.25705, 45790.402344], [275.273376, 11130.083984], [285.258911, 8482.55957], [287.273041, 53443.441406], [289.2883, 10912.998047], [299.274384, 8419.915039], [301.289185, 23004.716797], [313.289001, 22006.605469], [327.303986, 13437.255859], [369.310608, 11139.848633], [369.350616, 615429.875], [386.378784, 7053.790527], [458.380524, 25204.962891], [460.784943, 6565.841797], [518.242554, 13628.350586], [518.40155, 2621115.25]], "ms2_explained_intensity": 0.75}, {"metadata": {"COMPOUND_NAME": "Methionine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.402000", "EXACTMASS": "517.395", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H55NO2S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(33-29(30(34)35)16-19-36-6)14-17-31(23,4)28(25)15-18-32(26,27)5/h10,21-22,24-29,33H,7-9,11-20H2,1-6H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426923", "EXTRACTSCAN": "1537", "SCANS": "426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "426", "FORMULA": "C32H55NO2S", "INCHIAUX": "MXUJEEVBIMHYOQ-ACUFAKAJSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-4910030000-0b02fab8c5839894e290"}, "peaks": [[53.03949, 14570.166992], [55.055038, 114193.664062], [56.050308, 78859.90625], [57.070751, 84013.46875], [57.596981, 39732.703125], [57.60017, 280828.40625], [63.16515, 8555.46875], [64.621078, 8114.75293], [65.03923, 10443.066406], [65.157707, 8029.82959], [67.054947, 253017.765625], [67.081123, 7033.969727], [68.740662, 7894.450195], [69.070633, 243728.09375], [71.086227, 92791.09375], [73.011299, 40184.191406], [74.727158, 7946.886719], [77.039642, 11545.74707], [79.054817, 212050.5], [81.070473, 1596531.875], [82.065742, 27695.630859], [83.082291, 7764.498047], [83.086098, 289918.5625], [83.09108, 10608.438477], [84.04496, 11986.208008], [85.011223, 17997.820312], [85.101738, 51795.941406], [85.247223, 8800.136719], [85.404198, 10343.331055], [87.02684, 32044.962891], [88.022263, 18607.398438], [90.037689, 533358.0625], [91.054657, 241533.3125], [92.553032, 89807.328125], [93.070328, 529222.25], [95.049553, 34568.476562], [95.08593, 982006.5], [97.10157, 272078.125], [100.021896, 163773.359375], [102.037376, 14682.275391], [102.055313, 10971.751953], [104.052757, 14421.637695], [105.064552, 6696.485352], [105.07016, 537238.875], [107.085747, 613978.0625], [108.081299, 8482.202148], [109.065132, 9245.613281], [109.095573, 17449.886719], [109.101387, 816255.5625], [111.025787, 8394.884766], [111.117058, 184960.578125], [111.124367, 12829.861328], [114.055138, 129280.09375], [116.070747, 43190.953125], [117.070236, 37118.191406], [118.032227, 195432.84375], [119.076843, 16865.193359], [119.085632, 546805.75], [119.09436, 12805.894531], [121.092392, 15076.413086], [121.101227, 427888.1875], [123.110008, 6002.915039], [123.116814, 358400.15625], [125.132553, 78653.992188], [128.05278, 154783.0], [128.070099, 15377.763672], [129.597992, 13988.84668], [131.085281, 126464.726562], [132.047714, 203363.34375], [133.031921, 34902.316406], [133.093155, 7117.802246], [133.101044, 523403.59375], [134.728531, 8963.56543], [135.116699, 986564.875], [137.132263, 135043.0], [138.052444, 11630.05957], [142.067932, 12565.445312], [145.101044, 196229.84375], [147.104294, 20370.394531], [147.107452, 16702.488281], [147.116623, 1029949.6875], [148.042572, 46593.847656], [149.119965, 14332.179688], [149.122391, 8800.701172], [149.132294, 503849.25], [149.144501, 13460.988281], [150.058167, 922319.625], [151.147873, 94478.929688], [156.047272, 58802.257812], [157.100861, 10392.09082], [159.116684, 191753.546875], [161.121078, 21340.875], [161.132217, 1349278.25], [163.147827, 204742.109375], [165.163742, 91418.96875], [170.062973, 119610.984375], [173.132111, 141918.71875], [175.147858, 475657.25], [177.163452, 93830.242188], [179.179398, 85376.039062], [187.147827, 162202.203125], [188.059372, 9558.621094], [188.073639, 718466.9375], [189.1633, 193223.9375], [189.179092, 13424.273438], [191.179764, 56776.855469], [193.19487, 99146.179688], [201.163361, 232130.78125], [202.089005, 22775.605469], [203.17923, 191556.34375], [205.194931, 103654.046875], [207.210403, 87979.46875], [215.179031, 278521.1875], [217.194778, 122390.085938], [219.210098, 108520.0], [221.225937, 13750.349609], [229.195007, 136945.90625], [230.121048, 18673.875], [231.209549, 23735.789062], [233.225555, 138417.234375], [235.242416, 15488.353516], [243.210175, 236064.25], [245.226349, 37846.160156], [247.241348, 73932.28125], [255.210876, 15983.117188], [257.225708, 130951.179688], [259.241302, 128762.539062], [261.257904, 55919.867188], [271.243439, 16559.369141], [273.257324, 78591.203125], [275.272736, 30133.296875], [285.25708, 22318.755859], [287.273407, 118082.085938], [289.289215, 11193.722656], [301.286804, 43764.152344], [313.287964, 38620.414062], [327.305298, 35504.347656], [338.874634, 10591.619141], [343.335938, 16202.081055], [369.350647, 1326324.125], [432.053894, 11597.78125], [458.380493, 41583.3125], [486.373199, 13647.601562], [518.401489, 5414882.0], [518.525696, 27861.564453], [518.564331, 38115.605469]], "ms2_explained_intensity": 0.7625}, {"metadata": {"COMPOUND_NAME": "Methionine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.402000", "EXACTMASS": "517.395", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H55NO2S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(33-29(30(34)35)16-19-36-6)14-17-31(23,4)28(25)15-18-32(26,27)5/h10,21-22,24-29,33H,7-9,11-20H2,1-6H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426924", "EXTRACTSCAN": "1538", "SCANS": "427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "427", "FORMULA": "C32H55NO2S", "INCHIAUX": "MXUJEEVBIMHYOQ-ACUFAKAJSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014j-3921010000-d99aa1954c051535bc97"}, "peaks": [[51.22448, 4746.117676], [53.03973, 4960.977539], [53.803539, 5442.901855], [55.05508, 69163.851562], [56.050301, 38153.820312], [57.07074, 76633.328125], [57.59708, 10646.139648], [57.60017, 83671.804688], [61.011391, 34515.414062], [63.102539, 5204.544922], [64.343727, 5058.579102], [67.051537, 8213.264648], [67.054993, 163225.84375], [69.070663, 166649.40625], [71.036537, 5044.32666], [71.086227, 95110.765625], [72.554909, 5818.143066], [74.024567, 6676.129883], [77.039291, 6074.580566], [79.054863, 170945.71875], [79.512993, 6200.547852], [81.070503, 1530491.75], [81.074089, 30890.289062], [81.080406, 10623.203125], [83.086113, 203040.203125], [85.101753, 42791.800781], [87.02697, 20013.689453], [91.05468, 154100.109375], [92.549492, 27272.285156], [93.070358, 378298.96875], [95.049652, 22195.591797], [95.08596, 729028.6875], [97.101547, 169306.109375], [97.888573, 6325.348145], [102.055252, 22804.853516], [104.053177, 206230.390625], [105.070198, 393865.3125], [106.648193, 5273.671387], [107.078308, 15202.730469], [107.085793, 424629.4375], [107.093323, 10712.603516], [109.095787, 14235.111328], [109.101433, 628601.4375], [111.117104, 158516.21875], [111.124443, 11397.926758], [114.05529, 44365.851562], [117.070099, 25165.761719], [118.618362, 6325.535645], [119.076691, 11120.695312], [119.085648, 367225.3125], [119.094383, 7253.716309], [121.092247, 12600.334961], [121.101257, 370138.1875], [121.110443, 7983.212402], [123.116882, 295323.75], [123.126183, 7719.832031], [125.132507, 60539.078125], [127.148743, 7244.23291], [130.078293, 6308.079102], [131.085526, 69558.070312], [133.031708, 373969.1875], [133.101089, 433778.28125], [135.116714, 730934.4375], [137.13237, 132412.46875], [139.148285, 16194.413086], [140.070526, 7682.611816], [142.068375, 41539.550781], [145.101074, 137096.203125], [147.107635, 16897.039062], [147.116669, 997181.875], [149.119522, 6682.475098], [149.132401, 481434.5], [150.058197, 522433.96875], [151.147842, 89282.851562], [159.116684, 167624.796875], [159.129181, 11358.602539], [161.132278, 1025947.1875], [163.147949, 155739.609375], [165.163544, 91062.734375], [173.132263, 116427.53125], [175.1362, 5907.150391], [175.147903, 471470.5], [177.163666, 74005.929688], [179.17926, 84576.304688], [187.148056, 119795.789062], [188.073669, 224559.625], [189.151138, 3569.890869], [189.163513, 226812.109375], [191.179153, 53327.183594], [193.195007, 79329.539062], [199.14769, 13405.37207], [201.163376, 180986.859375], [202.089737, 6708.717773], [202.906525, 8087.307617], [203.179077, 188991.03125], [203.196915, 12189.395508], [205.194901, 88301.945312], [207.210663, 55457.097656], [215.179123, 268132.0625], [215.200012, 12069.423828], [217.194778, 108074.914062], [219.210312, 110325.265625], [221.226807, 18628.404297], [229.194778, 168580.015625], [231.210449, 25164.292969], [233.225952, 125769.039062], [235.241547, 17832.931641], [241.194763, 8167.402344], [243.210358, 253368.859375], [245.225082, 46760.902344], [247.241653, 95218.1875], [255.209763, 10892.038086], [257.2258, 150143.46875], [259.241425, 168931.890625], [261.257507, 47887.683594], [271.242279, 20491.482422], [273.257324, 107072.296875], [275.273621, 13583.322266], [285.257965, 25822.675781], [287.272888, 150236.734375], [299.272644, 16626.958984], [301.287354, 38915.628906], [303.303772, 9809.584961], [313.28772, 49048.449219], [319.427582, 6548.228516], [327.303986, 18378.837891], [329.138458, 6401.630859], [341.319305, 7737.706543], [369.350769, 1740316.75], [386.377319, 7490.470215], [472.397156, 25764.417969], [518.401611, 1597615.125], [518.461487, 28547.572266]], "ms2_explained_intensity": 0.8765}, {"metadata": {"COMPOUND_NAME": "Methionine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.402000", "EXACTMASS": "517.395", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H55NO2S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(33-29(30(34)35)16-19-36-6)14-17-31(23,4)28(25)15-18-32(26,27)5/h10,21-22,24-29,33H,7-9,11-20H2,1-6H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426925", "EXTRACTSCAN": "1539", "SCANS": "428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "428", "FORMULA": "C32H55NO2S", "INCHIAUX": "MXUJEEVBIMHYOQ-ACUFAKAJSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014j-3922000000-1d2166caf08027ca4abe"}, "peaks": [[51.197861, 7787.039551], [53.03949, 18636.740234], [55.055119, 92909.984375], [57.070751, 118446.046875], [57.60009, 20123.683594], [63.780399, 7885.712402], [67.055008, 215040.53125], [67.935097, 8537.245117], [69.070648, 253309.65625], [71.086258, 143737.15625], [79.054901, 196200.375], [79.05925, 17679.675781], [81.070503, 1162220.125], [83.086113, 276502.78125], [84.044937, 10968.375], [85.101723, 90860.882812], [86.197929, 7759.889648], [90.037712, 72341.21875], [91.054672, 239155.796875], [91.128983, 7772.886719], [92.336273, 7596.115234], [92.550232, 74417.0], [93.070358, 481023.9375], [93.914787, 7538.487793], [95.049721, 40338.90625], [95.085983, 1087446.25], [97.101547, 241315.109375], [99.101593, 7934.416016], [100.021896, 11571.567383], [104.331413, 7354.603027], [105.070213, 582161.375], [107.07843, 20035.890625], [107.085823, 544262.0], [107.093391, 15549.104492], [107.496109, 8225.138672], [109.10144, 1086491.875], [111.109337, 12360.550781], [111.117104, 257830.1875], [117.069977, 43452.964844], [118.032173, 29640.912109], [119.076912, 14560.349609], [119.085693, 599647.3125], [119.094498, 15993.819336], [121.0924, 22349.214844], [121.101288, 596049.875], [121.110519, 13782.633789], [123.116898, 501245.6875], [123.126282, 15989.0], [125.132568, 128726.953125], [130.049911, 37717.773438], [131.085571, 101395.75], [132.047791, 39450.214844], [133.101059, 599366.75], [135.116745, 1132956.25], [135.127457, 18487.980469], [137.122925, 6089.850098], [137.132309, 201901.5], [139.148026, 27422.302734], [145.10112, 186320.03125], [147.077682, 12780.306641], [147.116669, 1852520.875], [149.11998, 12108.692383], [149.132385, 815943.625], [150.046173, 13164.863281], [150.058151, 182378.984375], [150.069733, 13315.219727], [151.147995, 182280.9375], [159.103592, 16299.0625], [159.116653, 249123.4375], [161.132309, 1593821.5], [162.059128, 12293.353516], [163.147903, 241712.71875], [163.161636, 8766.632812], [165.163666, 189294.1875], [173.132538, 141481.03125], [175.147919, 824183.125], [177.163391, 97824.820312], [179.164795, 15631.329102], [179.179169, 160181.21875], [185.131912, 21962.238281], [187.147873, 197588.09375], [189.163559, 324885.6875], [189.176407, 6383.641113], [189.181152, 10884.933594], [191.179031, 75290.835938], [191.590393, 10283.542969], [193.194916, 141824.421875], [199.147766, 9503.842773], [200.156097, 14730.038086], [201.163452, 290530.4375], [203.17923, 278742.84375], [205.194778, 129998.375], [207.210709, 83375.601562], [213.162216, 9120.669922], [215.179184, 444686.125], [215.200195, 18733.333984], [217.19487, 192851.203125], [219.210449, 181749.71875], [221.226181, 49479.953125], [229.194763, 240267.21875], [231.210556, 43262.773438], [233.206696, 5711.90332], [233.225845, 248498.90625], [233.249252, 12700.647461], [235.241333, 38477.859375], [241.194366, 21923.117188], [243.210281, 435069.53125], [245.226501, 86867.929688], [247.241547, 190641.0625], [255.211304, 25785.144531], [257.2258, 242254.6875], [259.241608, 304957.625], [261.257324, 78693.328125], [271.240906, 30874.568359], [273.257141, 180223.15625], [275.270294, 15139.282227], [285.257996, 39069.964844], [287.272766, 239870.28125], [299.274078, 39171.9375], [301.287537, 29376.179688], [313.288391, 55835.765625], [327.303467, 23081.232422], [369.3508, 3334706.5], [369.390961, 54898.214844], [369.445526, 32738.375], [518.398865, 307955.40625]], "ms2_explained_intensity": 0.9381}, {"metadata": {"COMPOUND_NAME": "Ornithine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "503.456000", "EXACTMASS": "502.45", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-19-7-10-29(33)30(35)36)15-17-31(23,4)28(25)16-18-32(26,27)5/h21-29,34H,6-20,33H2,1-5H3,(H,35,36)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426926", "EXTRACTSCAN": "1540", "SCANS": "429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "429", "INCHIAUX": "LNPHPZJZVPDHEY-INTGDINESA-N", "FORMULA": "C32H58N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-5700190000-99a80e2c1598a09233ce"}, "peaks": [[53.93552, 1755.790894], [53.93816, 1894.939209], [54.045151, 1966.90918], [54.04747, 4475.507324], [55.054981, 9949.793945], [55.93644, 6938.27002], [55.93948, 56192.976562], [57.07061, 6817.562012], [57.85894, 1942.37207], [67.054977, 19196.986328], [69.070686, 16826.398438], [70.065842, 217913.015625], [70.069397, 3590.272217], [71.086121, 10061.844727], [77.636688, 1945.118408], [79.054787, 12287.041992], [80.343468, 1765.891357], [81.070442, 71162.1875], [83.086121, 35745.191406], [85.101601, 3392.054199], [91.054611, 5384.599121], [92.549088, 8756.408203], [92.555397, 6145.002441], [93.070343, 24732.472656], [95.085953, 100064.5625], [95.091202, 1828.149902], [95.0923, 3012.640869], [97.076714, 2843.330322], [97.101646, 22476.546875], [105.070427, 5007.46582], [107.085854, 36057.609375], [109.101418, 80382.898438], [111.117287, 12909.648438], [115.079117, 3954.343994], [115.086769, 58048.695312], [116.07074, 301300.875], [119.085762, 4693.948242], [121.101219, 50132.550781], [123.116753, 38703.363281], [125.132759, 8336.050781], [125.862442, 4859.686035], [133.096558, 16751.013672], [135.116745, 58893.90625], [137.132385, 23042.416016], [147.116852, 13701.950195], [149.132339, 71881.601562], [151.147675, 15015.480469], [161.132492, 9136.511719], [163.147888, 43092.785156], [165.163895, 7061.898438], [175.148026, 8107.952148], [177.16333, 18317.458984], [179.179504, 8392.644531], [189.163818, 15965.895508], [191.179794, 5977.403809], [193.195419, 9899.728516], [203.179321, 21149.378906], [205.195343, 6063.083984], [207.210251, 7021.958496], [212.858643, 2338.194824], [217.195084, 16432.048828], [219.210358, 7614.041504], [231.210648, 3526.165039], [245.226608, 4617.17334], [247.241684, 2762.554932], [259.243103, 3089.703613], [261.257111, 9711.923828], [275.272186, 4947.629395], [315.307587, 2309.310547], [329.961914, 2264.467773], [355.027863, 2549.510254], [355.128754, 2270.406006], [358.606079, 2221.895996], [371.365997, 42848.921875], [388.393555, 24578.363281], [440.422455, 4368.61377], [458.43219, 4779.505371], [459.286713, 2275.368652], [485.444672, 46729.066406], [486.320709, 2787.69043], [486.429321, 93643.054688], [486.501526, 4394.25293], [503.455902, 1060325.75], [503.610321, 7326.475098]], "ms2_explained_intensity": 0.5093}, {"metadata": {"COMPOUND_NAME": "Ornithine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "503.456000", "EXACTMASS": "502.45", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-29(30(35)36)10-7-19-33)15-17-31(23,4)28(25)16-18-32(26,27)5/h21-29,34H,6-20,33H2,1-5H3,(H,35,36)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426927", "EXTRACTSCAN": "1541", "SCANS": "430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "430", "INCHIAUX": "NXJCWZKRKWFNBS-INTGDINESA-N", "FORMULA": "C32H58N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-5700190000-99a80e2c1598a09233ce"}, "peaks": [[53.93552, 1755.790894], [53.93816, 1894.939209], [54.045151, 1966.90918], [54.04747, 4475.507324], [55.054981, 9949.793945], [55.93644, 6938.27002], [55.93948, 56192.976562], [57.07061, 6817.562012], [57.85894, 1942.37207], [67.054977, 19196.986328], [69.070686, 16826.398438], [70.065842, 217913.015625], [70.069397, 3590.272217], [71.086121, 10061.844727], [77.636688, 1945.118408], [79.054787, 12287.041992], [80.343468, 1765.891357], [81.070442, 71162.1875], [83.086121, 35745.191406], [85.101601, 3392.054199], [91.054611, 5384.599121], [92.549088, 8756.408203], [92.555397, 6145.002441], [93.070343, 24732.472656], [95.085953, 100064.5625], [95.091202, 1828.149902], [95.0923, 3012.640869], [97.076714, 2843.330322], [97.101646, 22476.546875], [105.070427, 5007.46582], [107.085854, 36057.609375], [109.101418, 80382.898438], [111.117287, 12909.648438], [115.079117, 3954.343994], [115.086769, 58048.695312], [116.07074, 301300.875], [119.085762, 4693.948242], [121.101219, 50132.550781], [123.116753, 38703.363281], [125.132759, 8336.050781], [125.862442, 4859.686035], [133.096558, 16751.013672], [135.116745, 58893.90625], [137.132385, 23042.416016], [147.116852, 13701.950195], [149.132339, 71881.601562], [151.147675, 15015.480469], [161.132492, 9136.511719], [163.147888, 43092.785156], [165.163895, 7061.898438], [175.148026, 8107.952148], [177.16333, 18317.458984], [179.179504, 8392.644531], [189.163818, 15965.895508], [191.179794, 5977.403809], [193.195419, 9899.728516], [203.179321, 21149.378906], [205.195343, 6063.083984], [207.210251, 7021.958496], [212.858643, 2338.194824], [217.195084, 16432.048828], [219.210358, 7614.041504], [231.210648, 3526.165039], [245.226608, 4617.17334], [247.241684, 2762.554932], [259.243103, 3089.703613], [261.257111, 9711.923828], [275.272186, 4947.629395], [315.307587, 2309.310547], [329.961914, 2264.467773], [355.027863, 2549.510254], [355.128754, 2270.406006], [358.606079, 2221.895996], [371.365997, 42848.921875], [388.393555, 24578.363281], [440.422455, 4368.61377], [458.43219, 4779.505371], [459.286713, 2275.368652], [485.444672, 46729.066406], [486.320709, 2787.69043], [486.429321, 93643.054688], [486.501526, 4394.25293], [503.455902, 1060325.75], [503.610321, 7326.475098]], "ms2_explained_intensity": 0.5093}, {"metadata": {"COMPOUND_NAME": "Ornithine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "501.441000", "EXACTMASS": "500.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H56N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-19-7-10-29(33)30(35)36)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29,34H,6-10,12-20,33H2,1-5H3,(H,35,36)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426928", "EXTRACTSCAN": "1542", "SCANS": "431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "431", "INCHIAUX": "KPFBWTNFXWDXOK-JAMFMOBTSA-N", "FORMULA": "C32H56N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0ue9-8500090000-45f75cb4317ba7027254"}, "peaks": [[52.024368, 1297.061646], [52.845852, 1505.85437], [55.055061, 14506.734375], [55.7155, 7954.327148], [58.50322, 1678.295288], [65.209282, 2106.449219], [69.070457, 6827.702148], [71.413986, 1571.158936], [81.070389, 4748.45752], [84.076378, 2852.506348], [84.081306, 42624.71875], [92.551727, 12778.198242], [95.085854, 5326.389648], [97.101547, 37853.640625], [105.070396, 1831.125488], [109.101196, 4151.498047], [117.742317, 1841.814941], [119.084053, 1709.291748], [121.101418, 3889.913086], [123.116837, 4364.241699], [129.102341, 5005.28418], [130.086197, 42170.316406], [135.116684, 3526.263916], [147.112381, 19902.701172], [149.13237, 2674.163086], [176.81134, 1894.638794], [257.226257, 2768.534912], [340.280914, 2000.740601], [445.915314, 2303.341309], [450.112183, 1994.676636], [483.426758, 2063.705566], [484.416046, 4763.780762], [501.440216, 156875.1875], [501.548431, 2997.564941]], "ms2_explained_intensity": 0.4717}, {"metadata": {"COMPOUND_NAME": "Ornithine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "501.440000", "EXACTMASS": "500.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H56N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-19-7-10-29(33)30(35)36)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29,34H,6-10,12-20,33H2,1-5H3,(H,35,36)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426929", "EXTRACTSCAN": "1543", "SCANS": "432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "432", "INCHIAUX": "KPFBWTNFXWDXOK-JAMFMOBTSA-N", "FORMULA": "C32H56N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0fsi-5921020000-7c321cded291f586f52e"}, "peaks": [[53.039539, 2604.928711], [55.055141, 13056.97168], [55.712589, 5427.735352], [55.715618, 39748.773438], [57.070709, 17699.625], [64.796806, 2156.032471], [65.039482, 2975.878662], [65.102768, 2012.562744], [67.054993, 38636.46875], [68.013397, 2479.230225], [69.070602, 40855.773438], [70.065849, 163796.96875], [70.069107, 3391.629639], [71.086273, 28336.328125], [72.081688, 2282.824463], [79.050247, 3024.41748], [79.054817, 55046.640625], [81.070473, 726408.875], [81.95433, 2359.866455], [83.086052, 42124.75], [85.101608, 12846.53418], [91.054558, 35742.875], [91.846687, 2383.817139], [92.552116, 17586.439453], [93.070312, 98404.453125], [93.479729, 3010.23291], [95.049393, 7277.25], [95.085953, 170171.734375], [97.101608, 44137.25], [105.070137, 83647.539062], [107.078293, 3852.506104], [107.085747, 101352.734375], [108.080856, 3071.710449], [109.095711, 3297.817139], [109.101387, 144286.6875], [109.109177, 3376.343506], [110.096786, 5757.07959], [111.117073, 41512.160156], [114.055107, 8802.550781], [115.080566, 1431.626099], [115.086777, 87896.703125], [116.064407, 5543.354492], [116.070747, 297870.3125], [117.069931, 5474.387207], [119.085632, 84228.65625], [121.101303, 91402.75], [121.110291, 2641.269775], [123.116798, 66863.507812], [125.132713, 18337.984375], [131.085464, 14274.488281], [133.096634, 176979.90625], [135.106155, 5122.858398], [135.116699, 149044.203125], [137.132126, 28748.126953], [145.101135, 30561.916016], [147.107773, 2404.824951], [147.116592, 197441.59375], [149.120026, 2635.057373], [149.122269, 1637.356445], [149.132294, 98912.460938], [149.144547, 2771.658203], [151.147919, 20325.582031], [153.102524, 4266.321777], [154.085846, 27691.509766], [159.116623, 28161.884766], [161.132263, 200741.484375], [163.147781, 39289.429688], [165.163742, 20104.183594], [171.112564, 26855.605469], [173.132095, 22429.623047], [175.147934, 106092.984375], [177.163239, 21829.927734], [179.179123, 25836.666016], [187.148117, 29669.099609], [189.163361, 61927.988281], [191.179428, 10522.978516], [193.194672, 23350.082031], [201.163574, 48404.082031], [203.179291, 52460.265625], [205.194794, 20427.513672], [207.210052, 17138.835938], [215.178894, 61364.933594], [217.19458, 27652.332031], [219.210281, 26600.46875], [221.22554, 2777.49707], [229.194748, 43791.203125], [231.210052, 7640.610352], [233.225922, 32199.537109], [235.243179, 2955.843506], [241.195206, 3177.612549], [243.210205, 74108.890625], [245.226349, 9936.203125], [247.241089, 16755.056641], [257.200409, 4674.647949], [257.22583, 39215.546875], [259.241333, 35768.476562], [261.256561, 9903.078125], [266.24173, 2284.816406], [271.241821, 7670.971191], [273.257233, 23145.607422], [275.272949, 5023.602539], [285.256653, 8863.666016], [287.272552, 36136.675781], [299.27301, 6272.989746], [301.288177, 22357.462891], [303.304016, 5130.257812], [313.288574, 12316.814453], [327.304413, 3343.520996], [369.350647, 440797.875], [386.377197, 41323.957031], [438.40918, 2723.156494], [456.415009, 4532.273438], [483.429443, 25636.925781], [484.414032, 40742.917969], [501.440247, 775807.875], [501.591309, 6125.145508]], "ms2_explained_intensity": 0.7991}, {"metadata": {"COMPOUND_NAME": "Ornithine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "501.441000", "EXACTMASS": "500.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H56N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-29(30(35)36)10-7-19-33)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29,34H,6-10,12-20,33H2,1-5H3,(H,35,36)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426930", "EXTRACTSCAN": "1544", "SCANS": "433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "433", "INCHIAUX": "GKVSLSWZVBXFBG-JAMFMOBTSA-N", "FORMULA": "C32H56N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0ue9-8500090000-45f75cb4317ba7027254"}, "peaks": [[52.024368, 1297.061646], [52.845852, 1505.85437], [55.055061, 14506.734375], [55.7155, 7954.327148], [58.50322, 1678.295288], [65.209282, 2106.449219], [69.070457, 6827.702148], [71.413986, 1571.158936], [81.070389, 4748.45752], [84.076378, 2852.506348], [84.081306, 42624.71875], [92.551727, 12778.198242], [95.085854, 5326.389648], [97.101547, 37853.640625], [105.070396, 1831.125488], [109.101196, 4151.498047], [117.742317, 1841.814941], [119.084053, 1709.291748], [121.101418, 3889.913086], [123.116837, 4364.241699], [129.102341, 5005.28418], [130.086197, 42170.316406], [135.116684, 3526.263916], [147.112381, 19902.701172], [149.13237, 2674.163086], [176.81134, 1894.638794], [257.226257, 2768.534912], [340.280914, 2000.740601], [445.915314, 2303.341309], [450.112183, 1994.676636], [483.426758, 2063.705566], [484.416046, 4763.780762], [501.440216, 156875.1875], [501.548431, 2997.564941]], "ms2_explained_intensity": 0.4717}, {"metadata": {"COMPOUND_NAME": "Ornithine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "501.440000", "EXACTMASS": "500.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H56N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-29(30(35)36)10-7-19-33)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29,34H,6-10,12-20,33H2,1-5H3,(H,35,36)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426931", "EXTRACTSCAN": "1545", "SCANS": "434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "434", "INCHIAUX": "GKVSLSWZVBXFBG-JAMFMOBTSA-N", "FORMULA": "C32H56N2O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0fsi-5921020000-7c321cded291f586f52e"}, "peaks": [[53.039539, 2604.928711], [55.055141, 13056.97168], [55.712589, 5427.735352], [55.715618, 39748.773438], [57.070709, 17699.625], [64.796806, 2156.032471], [65.039482, 2975.878662], [65.102768, 2012.562744], [67.054993, 38636.46875], [68.013397, 2479.230225], [69.070602, 40855.773438], [70.065849, 163796.96875], [70.069107, 3391.629639], [71.086273, 28336.328125], [72.081688, 2282.824463], [79.050247, 3024.41748], [79.054817, 55046.640625], [81.070473, 726408.875], [81.95433, 2359.866455], [83.086052, 42124.75], [85.101608, 12846.53418], [91.054558, 35742.875], [91.846687, 2383.817139], [92.552116, 17586.439453], [93.070312, 98404.453125], [93.479729, 3010.23291], [95.049393, 7277.25], [95.085953, 170171.734375], [97.101608, 44137.25], [105.070137, 83647.539062], [107.078293, 3852.506104], [107.085747, 101352.734375], [108.080856, 3071.710449], [109.095711, 3297.817139], [109.101387, 144286.6875], [109.109177, 3376.343506], [110.096786, 5757.07959], [111.117073, 41512.160156], [114.055107, 8802.550781], [115.080566, 1431.626099], [115.086777, 87896.703125], [116.064407, 5543.354492], [116.070747, 297870.3125], [117.069931, 5474.387207], [119.085632, 84228.65625], [121.101303, 91402.75], [121.110291, 2641.269775], [123.116798, 66863.507812], [125.132713, 18337.984375], [131.085464, 14274.488281], [133.096634, 176979.90625], [135.106155, 5122.858398], [135.116699, 149044.203125], [137.132126, 28748.126953], [145.101135, 30561.916016], [147.107773, 2404.824951], [147.116592, 197441.59375], [149.120026, 2635.057373], [149.122269, 1637.356445], [149.132294, 98912.460938], [149.144547, 2771.658203], [151.147919, 20325.582031], [153.102524, 4266.321777], [154.085846, 27691.509766], [159.116623, 28161.884766], [161.132263, 200741.484375], [163.147781, 39289.429688], [165.163742, 20104.183594], [171.112564, 26855.605469], [173.132095, 22429.623047], [175.147934, 106092.984375], [177.163239, 21829.927734], [179.179123, 25836.666016], [187.148117, 29669.099609], [189.163361, 61927.988281], [191.179428, 10522.978516], [193.194672, 23350.082031], [201.163574, 48404.082031], [203.179291, 52460.265625], [205.194794, 20427.513672], [207.210052, 17138.835938], [215.178894, 61364.933594], [217.19458, 27652.332031], [219.210281, 26600.46875], [221.22554, 2777.49707], [229.194748, 43791.203125], [231.210052, 7640.610352], [233.225922, 32199.537109], [235.243179, 2955.843506], [241.195206, 3177.612549], [243.210205, 74108.890625], [245.226349, 9936.203125], [247.241089, 16755.056641], [257.200409, 4674.647949], [257.22583, 39215.546875], [259.241333, 35768.476562], [261.256561, 9903.078125], [266.24173, 2284.816406], [271.241821, 7670.971191], [273.257233, 23145.607422], [275.272949, 5023.602539], [285.256653, 8863.666016], [287.272552, 36136.675781], [299.27301, 6272.989746], [301.288177, 22357.462891], [303.304016, 5130.257812], [313.288574, 12316.814453], [327.304413, 3343.520996], [369.350647, 440797.875], [386.377197, 41323.957031], [438.40918, 2723.156494], [456.415009, 4532.273438], [483.429443, 25636.925781], [484.414032, 40742.917969], [501.440247, 775807.875], [501.591309, 6125.145508]], "ms2_explained_intensity": 0.7991}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.445000", "EXACTMASS": "535.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-13,24-25,27-33,37H,9-11,14-23H2,1-5H3,(H,38,39)/t25-,27?,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426932", "EXTRACTSCAN": "1546", "SCANS": "435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "435", "FORMULA": "C36H57NO2", "INCHIAUX": "YBWJIBHKDMWFLO-HTUDLIKESA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00rj-3900020000-f90daece26fb3bb11a2f"}, "peaks": [[53.03941, 6444.207031], [55.055069, 150833.609375], [57.070751, 116946.445312], [59.601669, 26632.296875], [59.604988, 201967.8125], [62.412281, 6082.964355], [67.054993, 321788.21875], [67.058609, 16603.777344], [69.070618, 285876.46875], [71.082687, 7471.98877], [71.086273, 134079.65625], [77.039383, 9446.485352], [78.281792, 7201.126953], [79.054863, 163788.828125], [81.070488, 1042661.375], [81.074242, 14360.126953], [81.075531, 16374.394531], [83.086128, 527011.0], [85.1017, 67171.164062], [91.05455, 68295.078125], [92.549423, 53586.9375], [92.555717, 15712.000977], [93.070374, 361358.5], [95.049507, 12397.592773], [95.085983, 1499152.0], [95.090523, 29407.746094], [95.09874, 10993.729492], [97.101593, 328550.15625], [103.054543, 97621.890625], [105.070213, 71332.242188], [107.049507, 36321.445312], [107.074997, 10268.374023], [107.078453, 15145.81543], [107.085831, 569218.8125], [107.093437, 12201.582031], [109.101448, 1167721.625], [110.462181, 6441.829102], [111.117081, 232292.421875], [111.124458, 15970.894531], [115.41201, 7714.324219], [119.085739, 73437.5625], [120.063278, 16282.878906], [120.08091, 2689732.5], [120.098648, 17499.195312], [121.092194, 16609.501953], [121.101303, 684031.125], [121.110451, 12821.819336], [123.107712, 15820.46582], [123.11689, 575821.9375], [123.12616, 16312.382812], [125.132431, 119802.171875], [131.049179, 96784.554688], [133.101105, 103829.507812], [134.10849, 13770.555664], [135.116745, 886680.5625], [135.127747, 13686.635742], [136.039429, 20021.853516], [136.624069, 6895.679199], [137.132355, 300080.84375], [137.143265, 9426.619141], [139.147995, 10211.885742], [147.10556, 13157.265625], [147.116714, 171486.328125], [149.059662, 100239.65625], [149.119919, 15823.892578], [149.132385, 1015745.8125], [151.147964, 183848.1875], [153.164246, 8773.529297], [154.049881, 91179.046875], [161.132324, 125731.375], [163.133408, 10316.366211], [163.147873, 631442.1875], [163.161758, 18768.457031], [165.163788, 126388.109375], [166.08609, 2711984.0], [166.941376, 7019.401855], [167.069763, 7457.352539], [175.147903, 107044.96875], [177.151718, 4543.064453], [177.163544, 290906.0625], [179.179062, 96211.140625], [189.146118, 10447.173828], [189.163483, 236776.765625], [191.179047, 85711.632812], [193.113907, 8487.933594], [193.194824, 114610.804688], [203.17926, 305456.21875], [205.194916, 94032.546875], [207.21048, 110908.398438], [217.194733, 183099.296875], [219.210663, 82392.398438], [221.226654, 34573.136719], [231.210815, 63756.75], [233.226242, 30429.484375], [235.242004, 21512.429688], [243.211319, 13548.373047], [245.225861, 91765.726562], [247.242325, 50430.308594], [249.257446, 12558.564453], [250.877716, 8225.639648], [257.226593, 15797.107422], [259.241791, 55816.621094], [261.256927, 112299.257812], [273.256622, 11061.817383], [275.272217, 66254.570312], [287.273987, 13413.678711], [289.287598, 56430.734375], [299.274719, 13331.708984], [301.288605, 16710.486328], [315.30368, 26153.132812], [337.031586, 7184.737305], [371.366425, 490531.40625], [382.931335, 8073.346191], [383.367462, 17000.628906], [403.082214, 8596.845703], [461.705627, 7723.791504], [479.714233, 9163.256836], [488.943512, 7872.419434], [490.437653, 43498.476562], [536.445374, 3847698.0], [536.511108, 48789.328125], [536.61438, 26970.009766]], "ms2_explained_intensity": 0.7758}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "534.430000", "EXACTMASS": "533.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H55NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33,37H,9-11,15-23H2,1-5H3,(H,38,39)/t25-,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426933", "EXTRACTSCAN": "1547", "SCANS": "436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "436", "FORMULA": "C36H55NO2", "INCHIAUX": "RYPJZFBYDMVTPD-YHCLDENASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00ls-3910010000-d5111aae1d2136148db9"}, "peaks": [[53.039421, 15030.87207], [55.052689, 8246.870117], [55.055111, 102161.507812], [57.070751, 88029.132812], [59.377789, 11866.695312], [59.381069, 86780.625], [65.03923, 10333.523438], [67.055, 228556.578125], [67.058243, 4221.325684], [69.06678, 9942.742188], [69.070633, 248977.328125], [71.086273, 92292.351562], [72.575569, 5300.782715], [77.03968, 7244.969727], [79.054863, 207843.03125], [79.058388, 3455.991455], [81.070503, 1234706.5], [81.074226, 20949.6875], [83.086113, 272456.84375], [83.091179, 11193.12793], [85.101822, 48271.511719], [91.054703, 325788.4375], [92.550949, 37595.09375], [93.070374, 453439.25], [95.049797, 26126.875], [95.085983, 906884.125], [97.101578, 178146.53125], [101.381653, 5187.708496], [103.05455, 68247.554688], [105.045082, 8472.517578], [105.05986, 7400.95459], [105.070213, 511809.3125], [105.080467, 7554.76123], [107.049408, 22248.521484], [107.085808, 499746.71875], [107.093697, 7059.299316], [109.066017, 7040.70752], [109.101463, 685613.125], [109.17057, 5485.052734], [111.117104, 145623.0625], [115.05513, 5796.162109], [117.070007, 35588.460938], [118.064987, 10747.527344], [119.085678, 486173.28125], [120.080887, 1169872.125], [121.092216, 8515.552734], [121.101303, 386609.78125], [121.110283, 9171.833984], [123.116898, 310427.40625], [123.126198, 7854.505859], [125.132477, 59235.855469], [131.049042, 49218.539062], [131.085526, 104249.6875], [132.080765, 33015.402344], [132.091782, 4452.356934], [133.10112, 458473.25], [135.116745, 745309.125], [137.132248, 118207.453125], [139.14859, 11457.744141], [145.100952, 165259.90625], [146.108902, 8169.665527], [147.116669, 977851.625], [149.059525, 27865.162109], [149.119843, 10257.402344], [149.13237, 430855.8125], [151.147934, 77813.328125], [154.04985, 9754.979492], [158.085892, 5208.744141], [158.096176, 256542.75], [159.116684, 170424.671875], [161.132309, 1021484.875], [163.147888, 145526.734375], [165.163818, 73265.429688], [166.086075, 706338.0], [172.11171, 9699.364258], [173.132278, 109932.210938], [175.135712, 7705.437012], [175.147873, 411284.65625], [177.163452, 64178.566406], [178.085815, 11603.911133], [179.179199, 74820.765625], [185.132614, 11342.405273], [187.147888, 116407.75], [189.146057, 6401.629395], [189.163498, 162560.1875], [191.179596, 44941.75], [193.194717, 78666.546875], [199.148087, 10573.583984], [200.157166, 7606.022949], [201.163498, 164185.84375], [203.17926, 159057.96875], [204.101761, 361756.0625], [205.194901, 83870.046875], [207.209976, 43228.417969], [215.179184, 220112.390625], [215.200165, 9271.552734], [217.194641, 96258.664062], [218.117981, 8904.418945], [219.190125, 9332.959961], [219.210632, 88031.382812], [221.226059, 24072.550781], [229.194626, 113474.921875], [231.210495, 19032.763672], [233.226059, 101440.703125], [235.243347, 13193.841797], [243.210297, 189755.375], [243.234955, 9169.678711], [245.225418, 35773.292969], [246.14798, 12616.87793], [247.241455, 53242.828125], [252.116989, 5554.006348], [255.210434, 5890.403809], [257.225433, 104409.25], [259.241486, 128175.796875], [261.2565, 33391.078125], [271.242401, 20594.035156], [273.257416, 67062.070312], [275.273254, 10882.06543], [285.25705, 16044.149414], [287.272736, 88880.945312], [299.2724, 14962.460938], [301.288849, 22718.34375], [303.304047, 6176.549805], [313.288452, 29418.445312], [325.017151, 5827.125977], [327.303406, 22033.058594], [369.253479, 8946.258789], [369.350861, 1105492.625], [488.425934, 29448.984375], [534.429565, 1667402.625]], "ms2_explained_intensity": 0.8677}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "534.430000", "EXACTMASS": "533.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H55NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33,37H,9-11,15-23H2,1-5H3,(H,38,39)/t25-,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426934", "EXTRACTSCAN": "1548", "SCANS": "437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "437", "FORMULA": "C36H55NO2", "INCHIAUX": "RYPJZFBYDMVTPD-YHCLDENASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00ls-3920010000-3c37c178b4638ac2aa63"}, "peaks": [[51.815529, 6325.500488], [53.039639, 8234.751953], [54.466129, 5729.126465], [55.055069, 89647.523438], [57.070728, 75051.859375], [59.377838, 21155.115234], [59.381088, 131290.25], [65.039284, 10409.932617], [67.05497, 196921.265625], [67.058571, 11529.254883], [67.205879, 5971.697266], [69.066841, 8485.21582], [69.070618, 205197.765625], [71.08622, 104004.640625], [77.039146, 13521.220703], [79.054802, 169435.28125], [81.07048, 952246.0625], [81.075569, 15368.270508], [83.086113, 269320.84375], [83.09111, 10108.081055], [85.101723, 55417.53125], [91.049873, 5269.959473], [91.054688, 338217.6875], [91.060417, 15980.417969], [92.548859, 26445.402344], [92.555328, 15822.180664], [93.070374, 440144.59375], [95.049637, 22355.791016], [95.08596, 910798.5], [97.096642, 4375.342285], [97.101547, 223242.21875], [97.107826, 8859.095703], [103.054527, 62585.242188], [105.070183, 513887.65625], [107.049568, 22894.619141], [107.078346, 18526.394531], [107.085793, 498475.59375], [109.064697, 12822.457031], [109.10144, 794976.875], [109.585258, 6540.009766], [111.117088, 176348.375], [111.124413, 13115.681641], [114.728119, 8715.390625], [115.054558, 12140.464844], [117.070099, 30815.621094], [118.066322, 6693.116211], [119.07692, 15622.27832], [119.085693, 515463.0], [120.074089, 14990.545898], [120.080887, 1262933.0], [121.092339, 14124.736328], [121.101303, 449245.84375], [121.110382, 13212.678711], [123.116898, 363933.5], [123.667358, 6706.316895], [125.132713, 71484.226562], [131.04921, 78128.734375], [131.085571, 106763.296875], [132.080765, 26457.865234], [132.231659, 8286.157227], [133.092392, 7776.352051], [133.101089, 505156.4375], [135.116714, 946908.9375], [135.127457, 9461.53418], [137.13237, 155551.953125], [143.085831, 12184.041016], [145.101013, 183718.734375], [147.10733, 19187.001953], [147.116653, 1118450.875], [149.059631, 43646.84375], [149.123016, 9307.240234], [149.132355, 510460.96875], [149.144577, 17888.964844], [151.147842, 97884.5], [158.096252, 368361.0], [158.109451, 17400.730469], [159.11673, 215122.1875], [160.111633, 12049.90625], [161.121262, 19019.978516], [161.132278, 1284147.125], [163.147873, 199296.703125], [165.163712, 85406.28125], [166.086075, 824964.0], [173.132248, 135595.078125], [175.134674, 9295.405273], [175.147842, 521388.65625], [177.163681, 75470.34375], [179.179092, 62100.035156], [186.140503, 12128.154297], [187.147827, 138798.125], [189.163483, 178507.8125], [189.179352, 12899.045898], [191.179413, 37957.457031], [192.065033, 12501.294922], [193.194931, 80781.015625], [199.147415, 8945.193359], [200.141342, 8320.241211], [201.163498, 224766.484375], [203.179276, 156261.9375], [204.086014, 7521.325684], [204.10173, 556805.75], [205.194962, 75197.359375], [207.21048, 56277.746094], [209.527847, 8666.003906], [213.162308, 8339.84375], [215.157288, 6826.802734], [215.160583, 3889.21167], [215.179077, 260935.46875], [215.199554, 10279.323242], [217.19455, 116992.445312], [218.117813, 18402.052734], [219.210556, 90531.09375], [221.226074, 27950.255859], [229.194641, 136573.84375], [229.346588, 8543.732422], [231.210068, 29252.484375], [233.225922, 121039.390625], [235.241714, 19021.728516], [243.21019, 206232.71875], [245.225662, 41912.835938], [246.149353, 21513.558594], [247.241058, 82833.867188], [255.212006, 27023.957031], [257.226013, 135481.15625], [259.241211, 125453.734375], [261.257172, 42345.976562], [271.242981, 13894.205078], [273.256897, 88615.75], [275.273621, 15224.435547], [285.256348, 20161.011719], [286.076202, 8596.574219], [287.2724, 116665.664062], [287.732178, 7604.021973], [299.273468, 23413.501953], [301.289917, 18604.847656], [313.288971, 28535.013672], [327.30426, 28446.515625], [369.31488, 23192.287109], [369.350769, 1291023.625], [381.350525, 28861.347656], [442.889893, 7472.349121], [488.420837, 40968.21875], [494.964294, 8557.40918], [534.429504, 2570781.75]], "ms2_explained_intensity": 0.8472}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "534.430000", "EXACTMASS": "533.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H55NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33,37H,9-11,15-23H2,1-5H3,(H,38,39)/t25-,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426935", "EXTRACTSCAN": "1549", "SCANS": "438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "438", "FORMULA": "C36H55NO2", "INCHIAUX": "RYPJZFBYDMVTPD-YHCLDENASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00lr-3921010000-03936319fc3b7784d153"}, "peaks": [[51.023891, 16271.80957], [53.039459, 18114.376953], [54.870449, 16278.374023], [55.05508, 193917.03125], [57.070721, 207106.46875], [58.60643, 13158.886719], [59.377762, 43543.925781], [59.381008, 328215.5625], [63.661598, 14086.792969], [65.039398, 18519.964844], [66.530197, 14450.71582], [67.054962, 506971.03125], [67.058578, 25448.236328], [69.066833, 16982.322266], [69.070587, 451449.03125], [71.083344, 15557.742188], [71.086273, 207110.96875], [79.054787, 462507.03125], [81.070473, 3090430.5], [81.074341, 46084.894531], [83.08609, 537395.1875], [83.090027, 8926.489258], [83.091103, 18786.771484], [85.101677, 123021.421875], [87.763283, 15866.457031], [91.05468, 764756.625], [92.552727, 108749.953125], [93.070328, 1032823.4375], [95.049454, 55984.746094], [95.085938, 2022491.25], [97.101517, 478822.96875], [103.054337, 125442.5], [105.044853, 18883.130859], [105.070137, 1067549.75], [107.049217, 47425.8125], [107.078293, 28747.148438], [107.0858, 1021486.9375], [107.093384, 27665.09375], [109.064987, 20985.224609], [109.101402, 1733405.125], [111.117043, 375109.5], [117.069778, 89076.578125], [118.065369, 16636.943359], [119.072884, 19908.435547], [119.076828, 27102.816406], [119.085632, 1046276.125], [119.094597, 19255.933594], [120.080849, 2896473.5], [121.092392, 31402.667969], [121.101257, 935246.75], [121.10775, 18859.570312], [123.107628, 22233.283203], [123.116837, 750704.5], [125.13253, 177850.53125], [129.762985, 17898.048828], [131.048981, 140361.90625], [131.085526, 235391.859375], [132.080429, 61117.578125], [133.101074, 1105320.625], [134.637711, 15698.820312], [135.116684, 2250416.25], [137.132263, 347626.3125], [139.14827, 30070.423828], [143.217743, 15710.18457], [145.089432, 25785.585938], [145.100983, 393784.75], [147.116608, 2399383.25], [149.059616, 87162.101562], [149.107117, 19024.509766], [149.120041, 28961.654297], [149.132309, 1154240.75], [149.14447, 34612.566406], [151.14798, 248305.6875], [153.163284, 17834.941406], [157.100861, 17285.029297], [158.082626, 24769.460938], [158.096191, 736790.1875], [158.109543, 20568.732422], [159.116653, 416348.03125], [161.132233, 2926574.75], [163.147858, 485451.9375], [165.163742, 227198.796875], [166.086014, 2188724.25], [171.116974, 24212.361328], [172.111832, 29606.140625], [173.132111, 293346.59375], [175.131958, 18994.513672], [175.147858, 1123710.5], [175.170822, 21389.136719], [177.16333, 190762.765625], [178.086914, 19590.994141], [179.179565, 179995.125], [185.132996, 23176.994141], [187.147751, 318737.84375], [189.163452, 499658.71875], [191.17926, 130818.09375], [193.194901, 216891.828125], [199.147003, 22881.453125], [200.141846, 17876.572266], [201.163391, 467455.4375], [203.179153, 447278.78125], [203.197021, 30259.976562], [204.085831, 18962.939453], [204.101593, 1237696.125], [205.194733, 196873.890625], [206.762665, 16059.795898], [207.210724, 158717.3125], [215.178986, 642205.5], [217.194885, 220342.171875], [218.117462, 41078.097656], [219.210388, 272296.40625], [221.226639, 39990.574219], [229.194473, 356945.71875], [231.210144, 64405.207031], [233.225708, 312966.8125], [235.240738, 30777.658203], [241.194382, 23179.763672], [243.210114, 567676.5625], [245.225616, 123207.914062], [246.148315, 34417.917969], [247.241333, 193818.796875], [255.210693, 24037.15625], [257.225952, 297939.15625], [259.241577, 337631.5625], [261.256531, 91056.15625], [271.241577, 49023.554688], [273.257263, 244052.03125], [275.272919, 45946.289062], [285.256165, 39276.410156], [287.272644, 320203.96875], [287.296234, 10044.211914], [299.272797, 53807.652344], [301.288086, 85900.695312], [313.288422, 73197.414062], [327.304443, 63775.207031], [369.350708, 3487315.75], [473.977997, 15971.298828], [477.217438, 18542.777344], [488.424194, 82432.40625], [534.42926, 6214063.5]], "ms2_explained_intensity": 0.8436}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "534.430000", "EXACTMASS": "533.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H55NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33,37H,9-11,15-23H2,1-5H3,(H,38,39)/t25-,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426936", "EXTRACTSCAN": "1550", "SCANS": "439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "439", "FORMULA": "C36H55NO2", "INCHIAUX": "RYPJZFBYDMVTPD-YHCLDENASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00ls-3921010000-362d29e1fb02da9f7da6"}, "peaks": [[51.10984, 13527.069336], [52.457981, 13582.091797], [53.039421, 37364.828125], [55.055092, 274541.25], [57.070751, 257511.21875], [57.07338, 29633.380859], [59.3778, 49480.792969], [59.381039, 344950.46875], [65.039299, 28084.029297], [67.054962, 620169.875], [69.070633, 655848.1875], [71.082703, 20500.429688], [71.086304, 312685.4375], [77.039398, 26454.134766], [79.054863, 587631.5], [81.070473, 3963735.75], [81.074173, 63026.273438], [83.086067, 739737.5], [85.101784, 172584.09375], [91.05471, 971724.8125], [92.549629, 95497.835938], [93.070328, 1328375.75], [95.049408, 90319.53125], [95.085953, 2605553.75], [97.101532, 589115.3125], [103.054466, 195887.078125], [105.059677, 27886.246094], [105.070183, 1510874.75], [105.080597, 27561.441406], [107.0494, 78252.835938], [107.085808, 1449967.0], [107.093369, 40228.96875], [109.064812, 32505.882812], [109.101418, 2184314.75], [111.117081, 510072.96875], [111.124367, 28473.949219], [117.069794, 104136.609375], [118.064636, 26588.720703], [118.104713, 19444.558594], [119.073021, 28867.470703], [119.076843, 37645.785156], [119.08564, 1417418.625], [119.094521, 23380.666016], [120.080872, 3400320.0], [121.092171, 33375.152344], [121.10125, 1161222.625], [123.107597, 29056.753906], [123.116829, 943627.3125], [123.126137, 21195.875], [125.132446, 228487.921875], [127.148277, 16463.535156], [130.136566, 18449.462891], [131.049026, 138065.859375], [131.085434, 289213.25], [132.080994, 83099.898438], [133.10112, 1485189.5], [135.116714, 2708673.25], [137.132278, 383552.03125], [139.147827, 49462.914062], [143.085114, 19279.599609], [145.101028, 469006.5], [147.116653, 3160157.75], [149.059723, 109259.78125], [149.132339, 1377824.875], [151.147995, 286038.875], [158.096222, 832360.0], [158.109421, 36681.640625], [159.103516, 25616.166016], [159.116684, 560021.0], [161.132278, 3417590.5], [163.147781, 509434.21875], [165.163666, 274390.875], [166.08606, 2533548.25], [172.111923, 37855.660156], [173.132278, 341070.90625], [175.147888, 1415128.25], [177.163498, 205397.015625], [178.085571, 27889.732422], [179.179413, 239611.375], [185.134293, 18712.621094], [186.141159, 23877.310547], [187.147995, 423411.3125], [189.15123, 11833.393555], [189.163452, 609584.5], [191.178986, 104535.382812], [193.194962, 265009.75], [201.163437, 554333.9375], [203.179337, 487184.0625], [204.085724, 17994.453125], [204.101624, 1181766.5], [205.194809, 266353.40625], [207.210785, 145339.546875], [214.631027, 19578.150391], [215.179214, 764341.3125], [217.194809, 319702.3125], [218.11792, 24737.384766], [219.210602, 315685.625], [221.226166, 85808.882812], [229.194824, 367339.875], [231.21051, 78202.984375], [233.225891, 343005.28125], [235.240829, 48939.246094], [243.210251, 676382.5625], [245.225739, 140616.546875], [246.148788, 31299.53125], [247.241699, 251863.90625], [255.209869, 32933.496094], [257.225647, 438841.5625], [259.241638, 436169.84375], [261.257782, 147910.53125], [271.242218, 66917.78125], [273.257172, 254377.140625], [275.271881, 20860.689453], [285.256195, 47945.519531], [287.272583, 367270.875], [289.288971, 33880.632812], [299.272736, 70801.09375], [301.288269, 105153.539062], [303.305939, 33506.6875], [313.288361, 86722.890625], [327.303986, 73011.523438], [369.350739, 4288077.5], [369.446472, 24750.529297], [488.424622, 60403.738281], [534.429382, 6550657.5], [535.430725, 19137.119141]], "ms2_explained_intensity": 0.8591}, {"metadata": {"COMPOUND_NAME": "Proline_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.430000", "EXACTMASS": "485.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h21-29H,6-20H2,1-5H3,(H,34,35)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426937", "EXTRACTSCAN": "1551", "SCANS": "440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "440", "INCHIAUX": "MBHNJUGHHVSHOX-INTGDINESA-N", "FORMULA": "C32H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-4700900000-f2869777ba8684db2306"}, "peaks": [[53.039619, 44337.535156], [54.043419, 101788.539062], [54.044849, 464003.75], [54.047779, 3126922.25], [55.055061, 665712.5625], [57.07074, 566825.375], [57.87569, 47261.113281], [67.054993, 1133114.375], [67.05854, 52834.65625], [68.050201, 56710.582031], [69.066887, 46706.566406], [69.070641, 1245592.875], [70.065857, 6410691.5], [71.086288, 559103.9375], [79.054802, 677221.125], [81.07048, 4482123.5], [81.075523, 57304.222656], [83.078644, 64914.585938], [83.086121, 2721173.25], [83.091179, 87008.0625], [85.101601, 233281.5], [91.054832, 217861.625], [92.550293, 277669.59375], [93.064507, 81986.890625], [93.070374, 1700347.5], [95.085983, 6653651.0], [97.101624, 1428041.0], [97.107941, 70416.453125], [105.070007, 306874.5], [107.085823, 2320833.5], [109.09523, 95518.140625], [109.10144, 5357415.0], [111.117081, 967110.125], [114.055206, 157752.703125], [116.054237, 102707.664062], [116.064133, 209402.921875], [116.070778, 15844068.0], [119.085693, 233494.71875], [121.092407, 114619.742188], [121.094147, 62747.488281], [121.101288, 2934703.5], [121.605423, 91356.859375], [123.110336, 35821.746094], [123.11692, 2570960.75], [123.126137, 56286.785156], [125.132683, 342474.78125], [133.100922, 483401.0], [135.108826, 69289.921875], [135.11673, 3786082.0], [137.132385, 1218385.125], [139.148071, 50104.617188], [147.11676, 952436.9375], [149.119995, 80908.398438], [149.122559, 65686.453125], [149.13237, 4292975.0], [151.14801, 689483.625], [154.086533, 76204.578125], [155.089828, 51981.246094], [161.132416, 575186.8125], [163.147903, 2634958.25], [165.163773, 454705.53125], [175.148056, 461636.53125], [177.163513, 1093411.75], [179.179626, 260447.15625], [189.163406, 873563.0625], [191.178665, 266706.84375], [193.194687, 391724.53125], [203.17923, 1183187.125], [203.197189, 86010.226562], [205.195038, 385822.03125], [207.210358, 387553.4375], [217.194794, 766324.5], [218.290085, 46119.027344], [219.211212, 317417.28125], [231.209824, 250890.453125], [233.225952, 148279.640625], [235.242004, 80576.914062], [245.227005, 232649.9375], [247.242371, 191719.46875], [249.257263, 50620.949219], [259.241821, 141067.375], [261.257538, 393229.65625], [273.257233, 70654.953125], [275.273041, 312116.0625], [289.288208, 215823.078125], [371.36615, 1474479.875], [386.516571, 47092.714844], [397.713837, 62140.058594], [440.425598, 352141.375], [469.649017, 66047.492188], [486.283051, 421368.59375], [486.315887, 303062.03125], [486.429474, 61377268.0], [486.546417, 355351.65625], [486.575592, 391992.5625], [486.617035, 142336.15625]], "ms2_explained_intensity": 0.4849}, {"metadata": {"COMPOUND_NAME": "Proline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.414000", "EXACTMASS": "483.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29H,6-10,12-20H2,1-5H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426938", "EXTRACTSCAN": "1552", "SCANS": "441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "441", "FORMULA": "C32H53NO2", "INCHIAUX": "CKGJHUSQQXOQCT-JAMFMOBTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001i-4910500000-cdc0f8cc2b53baf8081f"}, "peaks": [[53.039459, 64634.074219], [53.820881, 264870.71875], [53.82375, 1949754.625], [55.054989, 379118.125], [56.458969, 43669.636719], [57.068432, 48263.582031], [57.070728, 484161.375], [65.039207, 52184.289062], [67.051498, 79397.070312], [67.05497, 1074460.625], [67.096428, 53170.78125], [67.135017, 50845.695312], [68.050148, 558277.6875], [69.07058, 1113873.0], [70.065826, 4424071.5], [70.069069, 63613.757812], [70.071457, 61190.039062], [71.086304, 507472.28125], [73.418739, 48427.1875], [79.054802, 936035.25], [81.070457, 10785401.0], [81.074112, 175383.234375], [83.086098, 1285235.625], [85.101601, 192579.65625], [91.054657, 785597.25], [92.551826, 553059.25], [93.070358, 2088780.25], [93.074951, 30221.337891], [93.598686, 48342.992188], [95.049477, 124580.507812], [95.079712, 132768.390625], [95.085953, 4416438.5], [97.101547, 982153.0625], [103.666428, 50873.707031], [105.070137, 1837901.75], [105.077179, 120660.742188], [105.889214, 49680.640625], [107.078392, 55582.585938], [107.08577, 2014049.875], [108.080994, 370239.0], [109.093689, 74476.242188], [109.101387, 3520404.75], [109.109177, 100631.007812], [111.117058, 764638.3125], [114.055138, 4755596.5], [116.070732, 12489838.0], [117.069939, 131541.265625], [119.08564, 1793351.75], [121.101318, 1797762.125], [121.110336, 80059.992188], [123.116859, 1490111.625], [125.132301, 373496.875], [126.091621, 157911.578125], [128.070374, 87376.367188], [131.085495, 303935.875], [133.101044, 2043625.25], [135.106094, 108514.84375], [135.116699, 3281361.0], [136.371109, 61445.441406], [137.132492, 743778.4375], [139.148376, 89344.5625], [145.10112, 596949.9375], [147.107727, 92765.101562], [147.116623, 4530301.5], [149.120071, 60323.757812], [149.122772, 40805.734375], [149.132278, 2211238.75], [151.147903, 443195.3125], [154.086014, 10532326.0], [155.631485, 62161.8125], [159.116577, 638000.4375], [161.121338, 64378.929688], [161.132217, 3887209.5], [163.147827, 1140822.0], [163.16037, 110680.820312], [165.163681, 358362.84375], [168.10228, 99406.953125], [173.132721, 337194.625], [175.147812, 2027238.375], [177.163315, 403265.5625], [179.179352, 295758.5625], [187.147919, 626905.3125], [189.163345, 895091.5], [191.17952, 242578.5], [193.194839, 438611.3125], [201.163498, 773882.5625], [203.179092, 997452.25], [205.194107, 325674.28125], [207.209885, 324602.53125], [215.179123, 981790.375], [217.194778, 525516.625], [219.210449, 340602.21875], [221.224686, 102464.851562], [229.19458, 591165.625], [231.210205, 160695.53125], [233.225677, 490513.6875], [243.210327, 956491.1875], [245.226105, 214119.515625], [247.24234, 273643.6875], [257.22583, 436044.75], [259.24115, 475331.90625], [261.255432, 276519.03125], [271.239471, 62537.710938], [273.256195, 340937.59375], [275.272491, 148777.171875], [285.257263, 124717.078125], [287.272644, 388448.59375], [299.273865, 103858.351562], [301.286835, 266262.4375], [313.289642, 112178.015625], [369.350677, 4273577.5], [371.36673, 328825.34375], [438.409576, 150838.03125], [484.413696, 38329840.0], [484.559601, 239034.96875]], "ms2_explained_intensity": 0.6713}, {"metadata": {"COMPOUND_NAME": "Proline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.414000", "EXACTMASS": "483.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29H,6-10,12-20H2,1-5H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426939", "EXTRACTSCAN": "1553", "SCANS": "442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "442", "FORMULA": "C32H53NO2", "INCHIAUX": "CKGJHUSQQXOQCT-JAMFMOBTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001i-3900600000-2a397cf76c3158307201"}, "peaks": [[53.03936, 35456.261719], [53.819439, 63327.453125], [53.820831, 218211.0], [53.8237, 2071581.625], [55.05304, 28583.220703], [55.05505, 337609.09375], [57.070759, 313673.59375], [67.05159, 47258.96875], [67.054993, 750370.125], [68.022423, 32147.585938], [68.050201, 410687.3125], [69.070633, 714842.875], [70.065857, 3782454.5], [70.069328, 59870.0625], [71.086273, 367360.71875], [71.371597, 39694.890625], [74.748093, 32625.089844], [77.039391, 52358.597656], [79.054909, 554380.9375], [81.070488, 3982788.0], [81.074593, 51821.289062], [81.075508, 66708.796875], [83.081459, 64123.246094], [83.086098, 984271.375], [85.101738, 172055.171875], [91.054787, 605080.0625], [91.911133, 32431.027344], [92.552742, 371796.40625], [93.070351, 1383254.375], [95.049713, 65022.203125], [95.085968, 3427814.75], [95.090813, 65998.773438], [97.101547, 653742.5], [102.553787, 35775.898438], [103.26255, 37497.25], [105.070198, 1581497.75], [107.085793, 1487574.75], [108.081093, 305550.5625], [109.064949, 42681.511719], [109.101463, 2923750.5], [109.107773, 58417.09375], [111.117012, 502643.625], [114.055183, 2195597.0], [116.070793, 8358651.0], [116.08786, 60985.679688], [117.070107, 113587.835938], [119.077026, 60700.6875], [119.085663, 1605680.5], [119.092216, 38275.4375], [120.643158, 44571.933594], [121.101173, 1413313.5], [121.108414, 25325.783203], [121.110252, 36304.335938], [123.116882, 1246944.375], [125.132713, 263626.3125], [126.091461, 192200.71875], [128.070541, 93566.5625], [131.08548, 268446.6875], [133.101089, 1638171.625], [133.111282, 79341.210938], [135.106125, 78053.101562], [135.116776, 2481371.25], [135.124481, 39864.09375], [135.127609, 43668.636719], [137.132339, 395261.71875], [145.101089, 590740.5625], [147.116684, 3566623.25], [149.132446, 1585014.375], [149.144562, 70395.757812], [151.148026, 322725.84375], [154.08609, 9916423.0], [159.11676, 617454.75], [161.132355, 3707352.0], [163.147873, 628471.8125], [163.963364, 39777.242188], [165.164032, 308731.03125], [167.479004, 39580.132812], [168.102005, 104084.007812], [173.132278, 358526.375], [175.147964, 1553250.75], [175.16333, 71890.007812], [177.163528, 265616.75], [179.179581, 194371.734375], [186.140106, 45838.53125], [187.148224, 507907.8125], [189.163513, 536359.3125], [191.179184, 121716.125], [193.194412, 223553.90625], [199.146973, 42376.421875], [201.163635, 645053.375], [203.179367, 407221.1875], [205.195084, 181848.03125], [207.210526, 200513.8125], [215.179031, 688962.5625], [217.195023, 285079.625], [219.210754, 239502.859375], [221.226562, 80872.703125], [229.195099, 316262.5], [231.209137, 67059.929688], [233.225952, 247233.90625], [236.307053, 38311.964844], [243.210388, 430335.59375], [245.226852, 83649.820312], [247.241608, 222255.84375], [251.609833, 41545.859375], [257.22641, 294599.65625], [259.241516, 321888.09375], [261.25705, 164721.328125], [273.256714, 184718.84375], [275.273071, 77718.695312], [287.27179, 231579.34375], [289.288849, 74264.085938], [299.272461, 45389.40625], [301.288025, 162769.484375], [313.288147, 115080.257812], [327.302307, 51218.386719], [369.3508, 2409252.25], [371.365936, 60410.886719], [438.408051, 168479.03125], [484.413971, 38787124.0], [484.56073, 261391.484375]], "ms2_explained_intensity": 0.5921}, {"metadata": {"COMPOUND_NAME": "Proline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "506.396000", "EXACTMASS": "483.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29H,6-10,12-20H2,1-5H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426940", "EXTRACTSCAN": "1554", "SCANS": "443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "443", "FORMULA": "C32H53NO2", "INCHIAUX": "CKGJHUSQQXOQCT-JAMFMOBTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0a4i-2300090000-b2ebdc975dfb6b99ad9e"}, "peaks": [[55.055149, 12659.833984], [56.266102, 18468.099609], [57.337238, 1528.835938], [61.44442, 1859.840698], [66.049957, 1753.437378], [67.054878, 1997.815063], [69.070381, 5397.858887], [81.070297, 5817.634277], [92.548279, 4853.83252], [92.554703, 7697.295898], [93.070328, 4043.307617], [95.085938, 7415.647461], [97.10154, 39987.820312], [105.070107, 3808.051025], [107.085922, 5333.044922], [109.101311, 8157.167969], [111.115913, 1826.226196], [119.085442, 3490.571289], [120.364922, 1819.622314], [121.101059, 4338.509277], [121.913254, 2010.485718], [123.116608, 2012.253662], [126.359352, 1778.204468], [131.085526, 3375.966797], [133.101028, 3311.568848], [135.116943, 4156.173828], [136.037399, 1799.795166], [138.052383, 23329.384766], [145.101028, 4446.428223], [147.11644, 11568.257812], [149.132538, 6089.322266], [159.116791, 6177.290527], [161.132263, 7963.404297], [163.148987, 2864.259277], [173.132523, 4005.744141], [175.147873, 3256.404785], [176.067993, 6666.771484], [199.147964, 2613.439453], [201.163422, 3721.474854], [203.179642, 5260.311035], [213.164078, 2197.687744], [215.180679, 2292.158203], [229.196655, 2371.625], [253.931915, 2018.988281], [255.2108, 15208.865234], [257.224884, 2293.406982], [353.320435, 13422.125], [478.400848, 5491.349121], [506.395844, 358516.5]], "ms2_explained_intensity": 0.364}, {"metadata": {"COMPOUND_NAME": "Proline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "506.396000", "EXACTMASS": "483.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29H,6-10,12-20H2,1-5H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426941", "EXTRACTSCAN": "1555", "SCANS": "444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "444", "FORMULA": "C32H53NO2", "INCHIAUX": "CKGJHUSQQXOQCT-JAMFMOBTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0a4i-4510090000-0358a8c39991932f2405"}, "peaks": [[55.05508, 18196.470703], [56.263149, 3747.100586], [56.266129, 24249.611328], [57.070641, 2038.761353], [57.213051, 1800.744385], [59.527359, 1713.884277], [65.209831, 2246.240234], [65.75425, 1651.472778], [67.054863, 3940.558594], [69.070633, 12301.514648], [79.054764, 3223.251465], [81.070427, 27031.800781], [83.086014, 2451.618896], [92.548813, 10153.310547], [92.555359, 6786.647461], [93.070259, 8387.558594], [95.085938, 12616.224609], [97.101578, 62182.976562], [102.809082, 1830.338501], [105.070389, 9015.248047], [107.08577, 9972.923828], [109.101196, 11519.96582], [110.791183, 1995.361938], [115.399643, 1751.000122], [119.085587, 6705.512207], [121.101219, 8241.71582], [123.116829, 4351.128906], [131.085129, 5201.909668], [133.101135, 5759.229004], [135.116699, 5878.989258], [136.036819, 4027.225342], [137.132401, 2233.250488], [138.052353, 112700.25], [138.063385, 3055.5625], [139.914734, 1630.954468], [145.101242, 6274.588379], [147.116516, 17640.890625], [149.132324, 8363.135742], [154.049942, 5065.940918], [159.116623, 8881.678711], [161.132248, 14164.713867], [161.359634, 1899.519775], [163.148178, 4183.07959], [165.163177, 1971.8479], [172.680557, 2006.344238], [173.132675, 8200.383789], [175.14827, 8285.0], [175.359787, 1784.606079], [176.068512, 6121.864258], [187.147781, 3124.307129], [189.163635, 2857.298828], [191.17897, 2215.233398], [199.148514, 2380.791504], [201.162979, 4566.467773], [203.179535, 5445.13916], [215.179199, 3719.712402], [217.194992, 2787.876953], [227.179443, 2267.413086], [241.193939, 2774.520264], [243.210785, 3968.890869], [245.939819, 2010.476196], [249.715698, 1870.068604], [255.210175, 25957.960938], [257.225433, 4519.117676], [258.592407, 2138.124512], [271.242584, 2764.718018], [297.25589, 2595.729004], [353.318817, 20754.466797], [438.407837, 5089.06543], [478.400116, 5624.975586], [506.395813, 458578.59375]], "ms2_explained_intensity": 0.4635}, {"metadata": {"COMPOUND_NAME": "Serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "476.409000", "EXACTMASS": "475.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-32)28(33)34)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31-32H,6-18H2,1-5H3,(H,33,34)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426942", "EXTRACTSCAN": "1556", "SCANS": "445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "445", "FORMULA": "C30H53NO3", "INCHIAUX": "VJENKNCUNUMBKG-OJIGXQAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-056s-4910400000-ee69d5314c579defc2ae"}, "peaks": [[52.93153, 9970.866211], [52.934292, 78134.507812], [53.039558, 4784.92334], [55.05508, 36279.179688], [57.070751, 37053.667969], [60.045219, 101983.382812], [65.884819, 2436.172852], [66.040977, 2775.470459], [67.051537, 5031.97998], [67.054993, 87199.851562], [67.910492, 2482.062256], [69.070587, 86548.507812], [70.029343, 2665.277344], [71.086243, 46623.601562], [79.054802, 42914.019531], [79.752541, 2298.442627], [81.018517, 2661.579346], [81.07045, 313482.03125], [82.073959, 3678.083496], [83.08609, 174258.65625], [83.091187, 6963.507324], [85.101646, 31978.625], [87.244728, 2733.463379], [88.039757, 46271.175781], [88.231232, 2914.991943], [91.054802, 11643.104492], [92.549294, 20658.242188], [92.555779, 9814.834961], [93.06443, 6797.058594], [93.070312, 108659.5625], [93.076103, 6317.964355], [95.049568, 5704.381348], [95.085938, 458066.6875], [97.101517, 103423.09375], [97.107841, 3517.032959], [105.069969, 22218.640625], [105.390457, 2883.025879], [106.042557, 7994.852539], [106.050133, 554163.3125], [107.078239, 5642.190918], [107.085747, 179788.578125], [109.093513, 7387.858887], [109.095863, 6274.187012], [109.101379, 362839.0625], [111.117027, 81585.9375], [111.124481, 5303.632324], [119.085793, 23054.84375], [119.099876, 4603.660645], [121.092308, 7093.896484], [121.101227, 206407.046875], [123.107498, 5757.239258], [123.110252, 3295.984619], [123.116837, 205468.453125], [125.13253, 54861.648438], [133.101059, 29779.515625], [135.107712, 5381.804688], [135.116653, 296755.59375], [136.11998, 4368.20459], [137.123276, 2509.967773], [137.132294, 98984.445312], [139.147736, 9749.325195], [145.100922, 3147.067871], [147.116562, 60566.398438], [148.11998, 3910.255127], [149.119965, 6793.462891], [149.122925, 5796.441895], [149.132309, 358892.46875], [151.14801, 75484.757812], [151.940216, 3413.038574], [153.163818, 3350.10376], [161.132141, 45267.691406], [162.13533, 3248.724609], [163.137009, 4006.760498], [163.147858, 221155.78125], [163.161896, 5914.641113], [165.163315, 57573.242188], [175.147949, 40533.828125], [177.163467, 97621.757812], [179.179276, 35874.730469], [182.852966, 3007.065674], [189.163483, 82040.460938], [191.179016, 39874.816406], [193.194839, 45215.921875], [203.179077, 116331.59375], [205.194885, 47259.492188], [207.210434, 50729.632812], [217.194611, 79482.09375], [217.213959, 4836.326172], [219.210327, 33479.285156], [221.226151, 15347.467773], [231.210495, 34430.90625], [233.226089, 15252.166016], [235.241913, 13943.092773], [243.210739, 3265.505615], [244.210083, 2837.689453], [245.225754, 39474.683594], [247.241119, 24585.992188], [249.258301, 8328.539062], [257.22525, 4223.931152], [259.242126, 23790.011719], [261.257141, 52522.6875], [273.256378, 5728.894531], [275.273041, 40135.660156], [287.272369, 6563.444336], [289.288239, 22028.394531], [301.288574, 8266.549805], [315.303619, 7943.096191], [371.365997, 301836.9375], [430.406525, 4669.90332], [476.268494, 11553.370117], [476.408691, 1543322.625], [476.551453, 11008.647461]], "ms2_explained_intensity": 0.7132}, {"metadata": {"COMPOUND_NAME": "Serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "476.409000", "EXACTMASS": "475.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-32)28(33)34)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31-32H,6-18H2,1-5H3,(H,33,34)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426943", "EXTRACTSCAN": "1557", "SCANS": "446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "446", "FORMULA": "C30H53NO3", "INCHIAUX": "VJENKNCUNUMBKG-OJIGXQAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-056s-4910300000-3146577da20d883029b2"}, "peaks": [[52.931499, 4679.158203], [52.934261, 27417.416016], [53.358002, 1626.618042], [55.055168, 12791.216797], [57.070759, 11606.949219], [57.520962, 1685.734863], [60.04211, 2172.406494], [60.045212, 63946.792969], [65.966568, 1828.360474], [67.054977, 26767.96875], [69.070648, 30427.753906], [71.086304, 12764.642578], [79.054932, 12852.604492], [81.070473, 108549.171875], [81.074387, 1520.250732], [83.081444, 4295.796875], [83.08609, 54726.328125], [85.101624, 7523.645508], [88.039803, 21725.308594], [91.054604, 5122.697754], [92.549713, 15943.68457], [92.556068, 4657.902832], [93.070351, 37251.332031], [95.085968, 154419.046875], [95.090637, 3103.425293], [96.719109, 2111.706787], [97.101532, 33674.640625], [105.070152, 3518.312744], [106.050148, 276299.53125], [107.078537, 2412.98291], [107.085747, 54896.714844], [109.101433, 120238.242188], [109.109131, 3549.042725], [111.117126, 32684.244141], [113.023064, 2020.050171], [119.085693, 7794.588867], [121.10128, 77337.828125], [123.116814, 57489.117188], [125.132423, 20747.039062], [133.10144, 10249.560547], [133.982559, 1778.037598], [135.116714, 106730.9375], [137.132217, 34069.3125], [139.147842, 4261.795898], [147.116714, 17429.509766], [149.123245, 2800.080566], [149.132385, 124543.023438], [149.144745, 3197.712891], [151.147888, 22925.9375], [159.065231, 10294.084961], [161.13237, 17753.849609], [163.147873, 70085.1875], [163.161911, 2573.060303], [165.163559, 14899.486328], [175.147858, 14518.722656], [177.163406, 34850.964844], [179.179367, 12702.231445], [185.77684, 1979.287109], [189.163406, 26348.064453], [191.179443, 11636.621094], [193.194824, 17366.449219], [203.179367, 35356.839844], [205.195282, 16126.024414], [206.41333, 2381.217529], [207.210327, 16449.208984], [217.194672, 23774.466797], [219.210464, 9550.46582], [221.225967, 7185.628418], [231.210709, 11843.509766], [233.226898, 6507.507324], [235.242294, 4927.797363], [245.226227, 16251.125977], [247.24173, 9203.024414], [259.242157, 9263.719727], [261.256775, 21374.537109], [273.259277, 2581.473389], [275.273102, 15256.584961], [287.275696, 2388.715088], [289.288696, 9430.509766], [301.286987, 2911.979004], [315.303955, 2328.974609], [329.320465, 2553.950439], [356.088593, 2081.377197], [364.204742, 2524.175537], [368.845856, 2361.599854], [371.366211, 107309.640625], [381.299744, 5114.457031], [430.403809, 2489.195801], [476.408905, 526000.875]], "ms2_explained_intensity": 0.7138}, {"metadata": {"COMPOUND_NAME": "Serine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "474.393000", "EXACTMASS": "473.387", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H51NO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-32)28(33)34)13-15-29(21,4)26(23)14-16-30(24,25)5/h9,19-20,22-27,31-32H,6-8,10-18H2,1-5H3,(H,33,34)/t20-,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426944", "EXTRACTSCAN": "1558", "SCANS": "447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "447", "FORMULA": "C30H51NO3", "INCHIAUX": "PXHRFYHFGSFKEB-SMVCSHJZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00yj-4921200000-184dd695ebbf920640cf"}, "peaks": [[52.710251, 18866.044922], [55.055099, 9815.498047], [55.341301, 1718.897583], [55.841671, 1598.808472], [57.070549, 8097.022949], [60.04525, 13306.232422], [61.01096, 1642.282471], [67.052147, 1993.658325], [67.055054, 22541.482422], [69.070663, 21247.724609], [70.06572, 4272.359375], [70.565987, 1778.884277], [71.086304, 13901.291016], [77.150414, 2192.294678], [79.054817, 21309.234375], [79.411102, 1871.388794], [81.070473, 221172.09375], [81.074539, 2303.401123], [81.075661, 2537.536133], [83.086098, 24410.082031], [85.101562, 8324.767578], [88.039742, 7755.527344], [90.037643, 2528.547363], [91.054642, 20264.623047], [92.547287, 4860.155273], [92.553596, 17791.240234], [93.070267, 48610.566406], [95.085953, 98361.820312], [95.090553, 1253.337646], [97.101547, 25221.730469], [97.107407, 3333.525146], [98.060417, 7363.195312], [102.989479, 1759.69104], [105.070137, 47288.710938], [105.077118, 2554.627686], [106.050117, 66324.726562], [106.057381, 2535.762695], [107.085777, 49652.285156], [109.101433, 83661.375], [109.108978, 3836.679932], [111.116989, 19318.259766], [113.102654, 1802.844849], [117.070107, 3772.537598], [118.032356, 3201.468262], [119.077873, 3675.008057], [119.085693, 45405.628906], [121.101181, 43324.625], [123.108513, 3727.534424], [123.116791, 34014.253906], [125.040512, 2069.968262], [125.132309, 8300.788086], [131.085236, 12261.663086], [133.100967, 53524.992188], [135.10614, 3930.380127], [135.116669, 110341.804688], [136.564117, 2190.177002], [137.132095, 18230.433594], [144.065384, 35051.945312], [145.100693, 17134.398438], [147.116623, 102366.085938], [147.128632, 3464.455566], [149.132355, 49047.136719], [151.148132, 11731.119141], [158.080383, 3334.079834], [159.116684, 20401.533203], [161.132263, 135434.859375], [163.147781, 22512.537109], [165.16394, 9959.765625], [167.993973, 2082.005371], [173.132477, 17021.603516], [175.147903, 53646.957031], [177.163437, 10697.912109], [178.777313, 1945.841553], [179.179352, 11806.914062], [187.147491, 19130.839844], [189.163605, 29708.589844], [191.179398, 6610.643066], [193.195175, 7065.427734], [201.163116, 26024.076172], [203.179245, 24088.816406], [205.195175, 9162.532227], [207.210907, 8577.960938], [215.179199, 29495.621094], [217.195007, 13865.90918], [219.21019, 13991.114258], [220.479233, 2089.899658], [229.193939, 16296.5625], [231.210281, 5016.463379], [233.225571, 18063.894531], [243.210236, 26541.103516], [245.226379, 6155.623047], [247.242249, 7715.737793], [257.225861, 18802.669922], [259.241547, 16134.319336], [261.257477, 4739.632812], [273.257507, 14660.145508], [275.272797, 2743.753662], [285.25827, 2396.410889], [287.272919, 13534.404297], [299.274872, 3011.126709], [301.289612, 6362.856934], [313.288086, 5750.017578], [327.303223, 5743.07959], [369.350677, 204930.875], [474.393005, 356401.21875], [474.465302, 5143.86377], [475.029877, 2230.946045], [497.74527, 2415.796875]], "ms2_explained_intensity": 0.7926}, {"metadata": {"COMPOUND_NAME": "Threonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.424000", "EXACTMASS": "489.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55NO3/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(21(4)33)29(34)35)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32-33H,7-18H2,1-6H3,(H,34,35)/t20-,21?,22?,23?,24+,25-,26+,27+,28?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426945", "EXTRACTSCAN": "1559", "SCANS": "448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "448", "FORMULA": "C31H55NO3", "INCHIAUX": "PQXJEKICZYUIAV-BDLQNOHTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-006y-4910300000-bb51cea8a6de5530add8"}, "peaks": [[53.039558, 3610.87085], [53.92474, 1905.659668], [54.488571, 8309.331055], [54.491508, 57051.300781], [55.05508, 29054.240234], [56.05035, 38269.632812], [56.497978, 1983.594238], [57.070759, 23285.808594], [58.352829, 2145.562256], [67.051567, 3161.461182], [67.054947, 51446.371094], [68.058327, 2535.777344], [69.07061, 55421.105469], [69.358131, 1807.054077], [70.917427, 1824.827881], [71.083237, 2048.634766], [71.086273, 24987.357422], [74.060707, 176470.546875], [74.064377, 2991.940918], [79.054771, 33771.746094], [81.07048, 238940.59375], [81.074547, 3319.609131], [81.075493, 4251.637695], [82.073769, 20113.083984], [83.086067, 117616.492188], [83.091187, 3193.957031], [84.044823, 4714.690918], [84.089104, 3647.651123], [85.10173, 17212.931641], [90.037697, 18534.306641], [91.041199, 3844.929688], [91.054626, 12400.611328], [92.033447, 19790.169922], [92.550217, 16334.587891], [92.556503, 3394.218018], [93.07032, 82709.9375], [94.073868, 4714.514648], [95.085953, 321239.1875], [96.089172, 11590.277344], [97.101547, 69845.96875], [97.107857, 2546.59375], [102.055267, 169748.09375], [105.070152, 18761.0625], [107.0783, 4111.955078], [107.0858, 113592.289062], [107.0914, 2714.890869], [108.088959, 5473.721191], [109.093689, 6006.269043], [109.101387, 234929.265625], [110.104889, 13188.945312], [111.117081, 62474.933594], [112.119698, 3671.250488], [118.032181, 28530.095703], [119.035683, 5238.442871], [119.085693, 19944.744141], [120.028069, 33670.0], [120.065598, 618177.1875], [120.088676, 5141.094727], [121.092293, 5082.505371], [121.101227, 145726.875], [121.110298, 1990.923828], [121.536583, 2495.990234], [122.104553, 7690.320801], [123.107719, 3908.632324], [123.116867, 126549.070312], [123.126266, 3607.692627], [124.120064, 5274.121582], [125.132446, 29209.001953], [133.101028, 20991.871094], [133.907669, 2557.183105], [134.10437, 4280.632324], [135.11673, 207738.734375], [136.120316, 12990.911133], [137.123138, 3044.941406], [137.132294, 59539.910156], [138.135757, 2600.27832], [139.147598, 5567.515137], [140.271744, 2371.914551], [147.116653, 41220.339844], [148.119873, 6428.574707], [149.13237, 236317.46875], [150.135773, 10164.491211], [151.136703, 3401.746826], [151.148132, 49361.515625], [159.491791, 2334.837646], [161.132111, 37611.722656], [162.13504, 11191.532227], [163.14798, 150484.984375], [163.161758, 4362.253418], [164.151703, 5465.413574], [165.163849, 31867.068359], [175.148254, 29738.535156], [176.151581, 4828.979492], [177.163544, 62343.449219], [178.166931, 3910.707275], [179.082901, 2427.945068], [179.179672, 26621.789062], [185.395447, 2372.840088], [187.147583, 3582.569336], [189.163635, 52707.550781], [190.167542, 2953.298096], [191.17984, 24182.400391], [193.194931, 29150.689453], [201.163162, 2639.890625], [203.179214, 72061.570312], [204.182648, 6037.10791], [205.195221, 25960.529297], [207.210861, 29342.693359], [216.183624, 3304.017334], [217.195068, 45285.910156], [219.210678, 20312.873047], [221.226318, 10591.209961], [231.210739, 21130.650391], [233.226089, 9188.979492], [235.241806, 3489.483398], [244.213348, 3148.642334], [245.225906, 24086.855469], [247.242065, 15427.192383], [249.256699, 4613.723145], [257.227448, 2301.488281], [259.240997, 13199.095703], [261.257263, 28061.380859], [268.084717, 2316.731689], [275.27243, 26853.007812], [287.272949, 4705.907227], [289.288635, 12683.239258], [301.288269, 4719.358398], [315.304688, 5340.837402], [329.320984, 3265.756836], [369.351501, 4516.180664], [370.354889, 7710.919922], [371.36557, 176705.125], [372.367188, 4545.071289], [373.377686, 11423.87793], [462.392456, 3902.649658], [472.415161, 3244.744873], [490.425629, 1043532.9375]], "ms2_explained_intensity": 0.7159}, {"metadata": {"COMPOUND_NAME": "Threonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.425000", "EXACTMASS": "489.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55NO3/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(21(4)33)29(34)35)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32-33H,7-18H2,1-6H3,(H,34,35)/t20-,21?,22?,23?,24+,25-,26+,27+,28?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426946", "EXTRACTSCAN": "1560", "SCANS": "449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "449", "FORMULA": "C31H55NO3", "INCHIAUX": "PQXJEKICZYUIAV-BDLQNOHTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-006y-4910300000-858085f57e360b3643c9"}, "peaks": [[53.039459, 2852.783447], [53.48349, 2289.638916], [54.488571, 11814.027344], [54.491539, 66640.53125], [55.052711, 3249.246582], [55.055099, 37392.089844], [56.048161, 2526.9104], [56.05035, 28952.447266], [57.07074, 36137.421875], [57.2356, 1908.254028], [61.712391, 1985.789062], [64.573837, 2006.127197], [67.051529, 3583.152588], [67.054993, 75510.9375], [69.070618, 73197.476562], [70.07402, 3544.832275], [71.086288, 44887.179688], [72.089539, 2458.777832], [74.060753, 117981.328125], [74.064507, 2249.204102], [74.088043, 2371.993164], [79.054848, 38591.335938], [81.070503, 272832.625], [81.074364, 4341.151855], [82.073959, 15976.259766], [83.086121, 152184.234375], [84.04483, 2839.147705], [84.089317, 3522.91333], [85.101707, 25517.412109], [90.037743, 33499.308594], [91.041031, 6945.464844], [91.054367, 16985.6875], [92.033577, 33277.421875], [92.5513, 16824.810547], [93.064453, 5000.630371], [93.070351, 88738.195312], [94.073593, 3158.154785], [95.0494, 3629.288086], [95.085983, 403058.53125], [96.089287, 18511.134766], [97.096687, 2236.772461], [97.101593, 93277.9375], [97.107933, 4207.456055], [98.105026, 3772.881104], [102.048431, 5037.706055], [102.055313, 111197.453125], [105.070137, 14407.198242], [107.078369, 2863.35791], [107.085823, 138967.3125], [108.089317, 7904.207031], [109.101448, 325283.09375], [110.104874, 16960.683594], [111.117104, 78202.742188], [112.120613, 4641.616211], [118.032333, 48669.757812], [119.036377, 13703.290039], [119.085663, 14482.800781], [119.355164, 2515.948242], [120.028023, 52848.40625], [120.058983, 8697.927734], [120.065643, 486409.75], [121.10128, 183836.859375], [121.110313, 5408.258789], [122.104828, 9605.932617], [122.604286, 4368.898926], [123.10936, 4040.250977], [123.116867, 167194.734375], [123.126091, 4837.541016], [124.120377, 10825.477539], [125.123962, 4638.382324], [125.132553, 39752.085938], [133.101349, 27212.59375], [135.116745, 257660.296875], [136.120178, 18520.804688], [137.12352, 2973.973145], [137.132294, 82709.265625], [138.136261, 7217.671875], [139.148285, 7672.658691], [146.023483, 2189.860352], [147.116592, 52980.335938], [148.1203, 3077.785645], [149.119858, 6447.023438], [149.122482, 4545.421875], [149.132385, 294860.34375], [150.135864, 19201.259766], [151.148178, 54748.375], [152.150848, 5247.234375], [153.15448, 2431.338623], [161.132339, 42510.636719], [161.145081, 3563.971436], [163.133698, 3891.492188], [163.136658, 2696.662354], [163.147934, 186812.921875], [163.161942, 4724.428711], [164.151932, 10559.682617], [165.163864, 36341.761719], [166.167709, 4400.478516], [175.148148, 35016.183594], [176.151642, 2871.42627], [177.163712, 81392.421875], [178.16748, 6362.630371], [179.179932, 28149.386719], [180.183273, 2807.337402], [189.163757, 62053.167969], [190.16687, 4075.716309], [191.179596, 24857.171875], [193.195465, 32268.476562], [194.199051, 3518.798096], [203.160095, 3846.002686], [203.179184, 90882.1875], [204.183197, 9343.084961], [205.195358, 26074.720703], [206.198257, 3727.241455], [207.210541, 35009.589844], [208.213715, 3729.390137], [217.194794, 55914.679688], [217.214142, 3624.750977], [218.198532, 3895.674316], [219.210541, 23872.150391], [221.226379, 8882.039062], [231.21077, 25676.841797], [233.227173, 12039.618164], [235.242584, 8952.010742], [243.212372, 3373.029785], [245.225861, 30925.826172], [246.230698, 3320.458252], [247.241974, 16649.099609], [249.257416, 6050.285645], [257.225281, 3466.293945], [259.242401, 19187.259766], [261.257599, 39924.042969], [262.260193, 3131.551514], [263.268799, 2890.036621], [273.255615, 3291.534912], [275.272736, 28575.103516], [287.272308, 5941.919434], [289.290375, 12764.104492], [301.289124, 6028.264648], [302.293304, 2750.773193], [309.910706, 2602.486572], [315.30603, 5983.123535], [329.322754, 4985.090332], [353.747681, 2506.775635], [371.366272, 192356.40625], [372.367798, 15651.947266], [373.374268, 27766.275391], [404.705994, 2955.105713], [444.422211, 3114.930908], [462.394135, 5977.989258], [472.416626, 7236.359375], [490.425934, 1245374.375]], "ms2_explained_intensity": 0.6913}, {"metadata": {"COMPOUND_NAME": "Threonine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "488.412000", "EXACTMASS": "487.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NO3/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(21(4)33)29(34)35)14-16-30(22,5)27(24)15-17-31(25,26)6/h10,19-21,23-28,32-33H,7-9,11-18H2,1-6H3,(H,34,35)/t20-,21?,23?,24+,25-,26+,27+,28?,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426947", "EXTRACTSCAN": "1561", "SCANS": "450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "450", "FORMULA": "C31H53NO3", "INCHIAUX": "OEHJRIOLUATXGA-MDDAVGCGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-3911300000-3b7ac99829f55828b6ab"}, "peaks": [[51.72855, 1862.827881], [53.006458, 2149.885986], [54.263199, 2022.427856], [54.26495, 3862.134033], [54.267578, 34882.199219], [55.055111, 14089.52832], [56.05022, 8927.862305], [57.070728, 18037.359375], [59.109161, 1837.753296], [67.051628, 2509.042725], [67.054947, 36053.84375], [68.050217, 4465.394531], [69.07061, 47501.441406], [70.073792, 2543.859375], [71.086243, 16854.384766], [74.060707, 44339.632812], [77.039146, 2754.509277], [79.054733, 25815.283203], [81.070457, 222429.375], [81.074173, 2892.040771], [83.086037, 50458.921875], [85.101852, 11074.0], [90.037697, 32743.830078], [91.054749, 27639.591797], [92.552719, 13099.541016], [93.070343, 71078.601562], [95.049843, 3058.339111], [95.085938, 166914.515625], [97.101479, 39736.410156], [102.055313, 44882.839844], [105.070099, 61792.9375], [106.049591, 2990.30542], [107.085777, 79940.046875], [109.093658, 3335.314941], [109.10141, 148402.0625], [109.109093, 3962.38916], [110.105049, 4260.021484], [111.11705, 41302.988281], [112.075943, 10854.867188], [112.379662, 2275.312256], [114.055206, 18869.828125], [117.070473, 3062.371826], [118.032242, 48418.007812], [119.085579, 68099.75], [119.093513, 4341.566895], [120.028183, 2779.086182], [120.059067, 3146.416504], [120.065613, 137967.421875], [120.074379, 4239.407227], [120.078621, 2718.472412], [121.092529, 2040.536011], [121.101334, 85229.179688], [123.116837, 70183.570312], [125.132431, 18853.191406], [125.607201, 2245.784668], [131.085754, 13528.675781], [133.093384, 1398.017212], [133.101074, 78795.289062], [135.101105, 2928.338135], [135.106201, 5470.260254], [135.116684, 158049.546875], [137.132248, 33283.226562], [139.147583, 3144.824707], [145.101089, 23693.037109], [147.104126, 3096.477051], [147.107178, 1899.48291], [147.116592, 146061.71875], [147.128571, 5636.226074], [149.122818, 2669.246582], [149.132355, 108658.53125], [151.147858, 27705.791016], [158.067657, 4416.478027], [158.080887, 82386.148438], [159.116714, 23703.005859], [161.132248, 184465.703125], [163.147903, 59406.488281], [165.163803, 17129.03125], [173.132309, 15374.462891], [175.147842, 66785.4375], [177.163483, 21873.296875], [179.179184, 15312.953125], [187.147629, 22516.351562], [189.163437, 32343.367188], [191.17865, 12931.542969], [193.195297, 17820.238281], [201.163269, 25302.111328], [203.179138, 40711.863281], [203.196945, 3310.79126], [205.194839, 17725.125], [207.210464, 16753.761719], [215.178955, 34527.710938], [217.194656, 22447.597656], [219.210632, 19104.523438], [221.226242, 7763.556641], [229.195145, 17346.722656], [231.210693, 8408.197266], [233.225906, 18368.304688], [243.210281, 28652.078125], [245.22641, 13017.600586], [247.24234, 11012.771484], [249.256256, 2458.348877], [256.221863, 2507.877197], [257.225311, 23130.488281], [259.241699, 26847.982422], [261.258606, 13760.589844], [271.241486, 3565.776367], [273.257263, 14680.168945], [275.272949, 6661.087891], [285.25766, 5557.10791], [287.271698, 21208.736328], [299.271484, 3480.046387], [301.289001, 6124.378906], [313.288269, 4319.419922], [327.304108, 4271.552246], [369.301727, 3205.025635], [369.312561, 2691.401123], [369.350616, 199108.84375], [371.364746, 47916.59375], [442.403656, 3920.504395], [444.381409, 11851.038086], [460.392822, 12635.897461], [488.408173, 715273.8125]], "ms2_explained_intensity": 0.7571}, {"metadata": {"COMPOUND_NAME": "Tryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "575.456000", "EXACTMASS": "574.45", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H58N2O2/c1-24(2)9-8-10-25(3)31-15-16-32-30-14-13-27-22-28(17-19-37(27,4)33(30)18-20-38(31,32)5)40-35(36(41)42)21-26-23-39-34-12-7-6-11-29(26)34/h6-7,11-12,23-25,27-28,30-33,35,39-40H,8-10,13-22H2,1-5H3,(H,41,42)/t25-,27?,28?,30+,31-,32+,33+,35?,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426948", "EXTRACTSCAN": "1562", "SCANS": "451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "451", "FORMULA": "C38H58N2O2", "INCHIAUX": "CHKGLSXIACNROM-AHOYIVKBSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-002s-1910020000-0c0d9baaf3f27e2f80ae"}, "peaks": [[55.055092, 12596.313477], [57.070721, 12613.916016], [60.507519, 2173.687744], [63.935829, 5137.662109], [63.939442, 46428.371094], [66.67025, 2319.370605], [67.051666, 2149.713623], [67.054962, 36350.199219], [69.070549, 30948.517578], [71.086227, 15219.474609], [72.566032, 2135.717285], [74.024406, 14341.801758], [76.039787, 4639.693359], [76.136398, 2568.330566], [77.038887, 2230.791748], [79.05481, 17402.939453], [81.065681, 5939.51709], [81.07048, 123557.523438], [83.081543, 3566.501953], [83.086113, 53734.789062], [85.101601, 7696.159668], [91.049133, 2285.073242], [91.054512, 10138.921875], [92.548813, 14911.118164], [92.555588, 11408.856445], [93.064484, 3598.638916], [93.07032, 55078.699219], [95.049362, 3981.46582], [95.079826, 6352.194824], [95.085968, 167206.5625], [95.091232, 1610.418579], [95.092537, 3497.548096], [97.101624, 41035.824219], [99.90609, 2507.496826], [105.070137, 15867.59082], [107.085831, 67126.828125], [109.101433, 122460.65625], [111.111504, 2289.649414], [111.11721, 24886.785156], [114.055153, 12348.43457], [115.05497, 7138.905762], [117.057266, 7622.390625], [117.069946, 6891.090332], [118.056953, 4818.758789], [118.065323, 105971.015625], [118.082481, 2799.692871], [119.085609, 18049.898438], [120.491814, 2880.310547], [121.101303, 83201.226562], [123.116882, 56273.230469], [125.132347, 11376.34082], [127.99408, 2821.010254], [130.064911, 9653.240234], [132.080704, 262620.375], [132.095093, 4121.691406], [133.101151, 21477.759766], [135.116684, 117883.484375], [137.132172, 27182.771484], [142.06514, 12295.269531], [143.072586, 15500.676758], [144.044357, 4338.900391], [144.069031, 4451.709961], [144.080627, 118076.492188], [145.100266, 4382.086914], [146.05983, 584740.0], [147.116898, 28404.960938], [149.132339, 96387.726562], [149.144623, 3772.568115], [151.147797, 15594.060547], [159.091522, 50511.730469], [160.075729, 9486.978516], [161.132141, 52671.003906], [162.136612, 3148.372559], [163.135361, 3939.973145], [163.147995, 56342.65625], [165.163727, 13215.418945], [170.059784, 46027.265625], [175.147675, 22988.634766], [177.163879, 26301.376953], [179.178772, 8926.211914], [187.148636, 4412.188477], [188.035477, 10022.926758], [188.070358, 1171852.875], [188.105743, 8229.177734], [189.163605, 22800.96875], [191.179062, 7937.322266], [193.19429, 14812.931641], [203.179291, 30154.779297], [205.082642, 4751.706543], [205.096924, 198681.203125], [205.194733, 14551.00293], [207.210968, 10024.839844], [215.179535, 7735.836914], [217.194778, 17788.033203], [219.210159, 7177.927246], [221.226517, 4310.413086], [229.194763, 5054.318359], [231.210312, 8457.953125], [233.225601, 5227.605957], [235.241562, 4766.734863], [243.211014, 10268.53418], [245.225891, 6964.850586], [247.24115, 5472.959961], [249.260315, 2376.981689], [257.225677, 6395.73291], [259.241241, 7406.468262], [261.257538, 9023.351562], [273.255463, 3199.440186], [275.27298, 5913.668945], [287.272858, 6541.84668], [289.286926, 3447.02832], [354.893036, 2853.602295], [369.350708, 56119.070312], [370.356445, 3212.706299], [371.365875, 43223.449219], [388.392975, 14762.118164], [444.318695, 5267.772461], [444.382507, 163508.328125], [506.041321, 2893.736816], [529.450378, 8109.695312], [558.426453, 17989.738281], [575.45575, 838269.5]], "ms2_explained_intensity": 0.8111}, {"metadata": {"COMPOUND_NAME": "Tryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "575.456000", "EXACTMASS": "574.45", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H58N2O2/c1-24(2)9-8-10-25(3)31-15-16-32-30-14-13-27-22-28(17-19-37(27,4)33(30)18-20-38(31,32)5)40-35(36(41)42)21-26-23-39-34-12-7-6-11-29(26)34/h6-7,11-12,23-25,27-28,30-33,35,39-40H,8-10,13-22H2,1-5H3,(H,41,42)/t25-,27?,28?,30+,31-,32+,33+,35?,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426949", "EXTRACTSCAN": "1563", "SCANS": "452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "452", "FORMULA": "C38H58N2O2", "INCHIAUX": "CHKGLSXIACNROM-AHOYIVKBSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-003j-2910020000-254316cc97d4491c513a"}, "peaks": [[50.500961, 6855.522949], [53.039478, 9491.921875], [55.055092, 128909.09375], [56.077042, 8194.140625], [57.070702, 98208.351562], [59.521439, 7659.525391], [61.86496, 7973.12207], [63.935822, 32038.775391], [63.939499, 249016.21875], [67.051552, 16642.572266], [67.05497, 248448.71875], [69.066757, 11166.942383], [69.070602, 244632.625], [71.08625, 141564.296875], [74.024368, 82360.929688], [79.05481, 138399.71875], [79.881683, 8003.813965], [81.070457, 911939.9375], [81.074287, 10738.620117], [83.086067, 443897.09375], [83.089783, 8382.275391], [83.091087, 16181.124023], [85.101761, 82344.125], [88.820847, 9146.657227], [91.05455, 59388.496094], [92.551941, 99414.1875], [93.070343, 302780.84375], [95.049896, 14242.821289], [95.085953, 1308674.125], [95.090683, 22277.947266], [97.10157, 289307.25], [102.22567, 9361.037109], [105.069939, 75030.273438], [107.085823, 491665.25], [107.091347, 8483.918945], [107.093361, 12947.21582], [107.106796, 10870.03125], [109.064758, 10772.083008], [109.101402, 1083125.125], [109.780457, 9549.15918], [111.11705, 245673.046875], [115.054588, 26192.220703], [117.057266, 67089.382812], [117.070213, 24669.34375], [118.065239, 478580.375], [118.071793, 6278.366211], [119.085609, 62298.496094], [121.092361, 21275.455078], [121.10125, 625042.625], [121.110397, 12460.958008], [123.107582, 16676.642578], [123.116821, 477956.375], [123.126022, 12357.790039], [125.132591, 106808.117188], [130.065384, 44412.699219], [132.080704, 1914115.875], [133.10112, 93180.859375], [135.116714, 850208.0], [135.124588, 17493.503906], [137.132278, 257321.546875], [139.148102, 18056.035156], [142.064926, 53950.84375], [143.072784, 53043.769531], [144.043884, 10513.666992], [144.069199, 13981.545898], [144.080643, 462607.875], [146.05983, 2250495.75], [147.116562, 160218.125], [149.132294, 1039183.0], [151.14798, 206788.65625], [159.091446, 180647.109375], [160.075241, 49940.46875], [161.132126, 119331.15625], [163.137802, 13701.251953], [163.147797, 628828.3125], [163.161758, 18318.96875], [165.163696, 110786.945312], [170.059784, 170360.671875], [175.147934, 100636.75], [177.148865, 16962.046875], [177.163635, 264098.40625], [179.179337, 84705.546875], [187.14856, 10780.007812], [188.035416, 43867.910156], [188.070328, 5146525.5], [189.163376, 208820.6875], [191.178787, 96835.773438], [193.19487, 108359.71875], [203.179184, 283336.5625], [205.076523, 14890.915039], [205.096909, 1027977.625], [205.194382, 111434.90625], [206.098984, 11785.357422], [207.210297, 104672.195312], [217.194565, 177553.125], [219.210617, 75981.992188], [221.226044, 33860.398438], [231.210144, 85941.585938], [233.225769, 23683.757812], [235.241516, 25867.052734], [243.20993, 12922.085938], [245.225662, 107659.359375], [247.24205, 55820.472656], [257.228577, 12984.141602], [259.241455, 64231.4375], [261.257324, 123809.5625], [275.27301, 91075.835938], [287.273407, 24988.263672], [289.289703, 55778.644531], [301.289246, 15813.746094], [310.808197, 11070.739258], [315.303131, 31835.109375], [329.321625, 15347.450195], [369.351624, 17818.744141], [371.366302, 605207.5], [388.393066, 86035.585938], [444.382507, 1130751.25], [444.446747, 19954.503906], [502.433807, 9752.688477], [529.451172, 37908.074219], [558.428955, 131901.96875], [575.26709, 30873.050781], [575.455688, 4584929.0], [575.603516, 26053.228516], [575.643127, 38134.644531], [602.997009, 12571.981445]], "ms2_explained_intensity": 0.8096}, {"metadata": {"COMPOUND_NAME": "Tryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "573.441000", "EXACTMASS": "572.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H56N2O2/c1-24(2)9-8-10-25(3)31-15-16-32-30-14-13-27-22-28(17-19-37(27,4)33(30)18-20-38(31,32)5)40-35(36(41)42)21-26-23-39-34-12-7-6-11-29(26)34/h6-7,11-13,23-25,28,30-33,35,39-40H,8-10,14-22H2,1-5H3,(H,41,42)/t25-,28?,30+,31-,32+,33+,35?,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426950", "EXTRACTSCAN": "1564", "SCANS": "453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "453", "FORMULA": "C38H56N2O2", "INCHIAUX": "JRYCRPYWSVHZBM-YLEKOGMJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-00kk-2922000000-82211283d7bcb6ffeccf"}, "peaks": [[52.460468, 2213.671143], [53.039589, 5470.779297], [55.055099, 33870.027344], [57.070801, 42943.144531], [63.715561, 9263.353516], [63.904659, 2930.284912], [65.039383, 3571.854736], [67.051529, 4393.507324], [67.055008, 88575.648438], [67.794167, 2650.243652], [69.070633, 99855.289062], [69.554901, 2575.3125], [71.082657, 4099.428223], [71.086273, 56916.023438], [74.404793, 2347.643799], [76.242706, 2738.82666], [77.039268, 6896.310059], [79.054863, 62872.734375], [79.059227, 4348.425293], [79.99604, 3384.82666], [80.512489, 2639.543701], [81.070511, 301447.5], [81.074432, 4818.62793], [81.0755, 6589.914551], [82.460709, 2226.777344], [83.086143, 118424.070312], [85.101791, 33766.074219], [91.054688, 76957.953125], [92.551872, 31687.128906], [93.064453, 6623.564941], [93.070396, 159053.0], [94.967079, 3582.477295], [95.049667, 5999.52002], [95.085999, 431415.40625], [97.101624, 119596.273438], [97.107964, 6743.018066], [99.117012, 3583.343506], [105.070213, 216318.75], [107.085854, 192987.28125], [107.096848, 3369.679443], [109.065147, 3121.205322], [109.093681, 6346.826172], [109.101471, 393268.875], [110.552582, 2999.804932], [111.117104, 112013.710938], [115.054977, 6592.178711], [116.062401, 2824.813965], [117.057358, 4331.611816], [117.070183, 11591.608398], [118.065277, 21574.041016], [119.085701, 217419.8125], [119.094414, 4665.226074], [121.092247, 5723.62207], [121.101318, 227290.53125], [121.110367, 4552.38623], [123.116943, 186155.234375], [123.126053, 7766.364258], [125.132477, 47793.921875], [127.147774, 3454.021973], [130.065414, 6539.226562], [131.085587, 41114.445312], [132.070831, 5344.707031], [132.08078, 107732.460938], [133.092941, 4215.168945], [133.101105, 237277.5], [135.116776, 463445.78125], [137.132416, 90359.234375], [139.147644, 12018.032227], [144.080734, 43893.40625], [145.101089, 71313.851562], [146.059952, 91433.875], [147.093033, 5635.259766], [147.116699, 761424.4375], [149.132385, 344538.0625], [151.148071, 63042.222656], [159.092407, 6554.460449], [159.116714, 94853.046875], [160.074982, 3870.731934], [161.132339, 718779.9375], [163.147934, 105223.492188], [165.163635, 81286.5], [170.06015, 7129.838379], [171.116623, 3194.657715], [173.132278, 66956.226562], [175.136368, 5647.741211], [175.147964, 328702.84375], [177.163712, 46040.707031], [179.179199, 58567.867188], [179.193893, 4868.369629], [185.131622, 4439.623047], [187.147934, 66698.109375], [188.070435, 340010.09375], [189.16362, 145042.5625], [191.179108, 25553.363281], [193.195023, 57907.933594], [199.147522, 4990.701172], [200.155502, 4669.186523], [201.163544, 112122.429688], [203.159821, 5898.711914], [203.179291, 143322.140625], [205.082352, 4298.15918], [205.096985, 197610.859375], [205.194626, 61701.949219], [207.210831, 28004.664062], [215.163116, 2284.071045], [215.179169, 171746.859375], [215.200211, 6960.937012], [217.096848, 19287.306641], [217.194824, 88439.460938], [219.210541, 88119.28125], [221.226227, 23991.384766], [229.194977, 90452.335938], [231.210663, 18320.900391], [233.225967, 95065.5], [235.242096, 16432.689453], [241.19429, 6870.161133], [243.210342, 188163.5], [245.225708, 32525.890625], [247.241699, 81450.421875], [249.258484, 5266.088867], [255.210785, 10496.152344], [257.226044, 106039.640625], [259.241577, 124073.953125], [261.257629, 37886.386719], [271.241821, 10046.161133], [273.257233, 82320.210938], [275.275116, 3491.075439], [285.257355, 12443.597656], [287.272797, 91728.929688], [287.305084, 5362.580566], [296.132385, 3062.126465], [299.27179, 16844.585938], [301.28833, 4024.113281], [313.28775, 23669.867188], [324.389862, 3040.627197], [327.305023, 8257.407227], [369.350891, 1375870.625], [369.446594, 8883.994141], [442.367279, 6505.418457], [486.43161, 4095.774414], [556.415344, 20859.072266], [573.440552, 169655.25], [573.511719, 2949.231201]], "ms2_explained_intensity": 0.9409}, {"metadata": {"COMPOUND_NAME": "Tryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "573.441000", "EXACTMASS": "572.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H56N2O2/c1-24(2)9-8-10-25(3)31-15-16-32-30-14-13-27-22-28(17-19-37(27,4)33(30)18-20-38(31,32)5)40-35(36(41)42)21-26-23-39-34-12-7-6-11-29(26)34/h6-7,11-13,23-25,28,30-33,35,39-40H,8-10,14-22H2,1-5H3,(H,41,42)/t25-,28?,30+,31-,32+,33+,35?,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426951", "EXTRACTSCAN": "1565", "SCANS": "454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "454", "FORMULA": "C38H56N2O2", "INCHIAUX": "JRYCRPYWSVHZBM-YLEKOGMJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-00ds-2910020000-90192c75e68ac3abafb4"}, "peaks": [[50.883259, 17869.236328], [55.055031, 156975.59375], [56.049999, 18417.941406], [57.07074, 142014.078125], [57.45433, 18091.736328], [63.709751, 28986.628906], [63.711819, 70326.875], [63.715488, 611359.875], [65.039383, 21140.173828], [66.931412, 19760.691406], [67.054977, 400906.21875], [68.050018, 78286.59375], [69.070633, 472720.9375], [71.086327, 183800.0625], [74.024307, 28422.177734], [75.155708, 23751.720703], [76.039574, 22755.255859], [79.054817, 352234.78125], [79.741737, 19564.90625], [81.070457, 2040747.875], [81.074753, 17327.638672], [81.075699, 29386.177734], [83.081482, 31789.986328], [83.08606, 475342.0625], [85.101501, 75109.015625], [87.838722, 24289.841797], [91.054672, 435722.40625], [91.301628, 20613.384766], [92.550163, 230045.671875], [92.556427, 25537.382812], [93.070297, 980955.25], [95.049423, 57016.800781], [95.079758, 50524.207031], [95.08596, 1746288.375], [95.091118, 19339.980469], [95.0924, 24110.449219], [97.101562, 400930.71875], [98.063477, 22917.667969], [105.070129, 1016277.0625], [106.065178, 39563.882812], [107.08577, 996354.0625], [109.101433, 1221426.875], [109.106689, 15598.150391], [111.117119, 303897.75], [112.039726, 65085.898438], [114.055267, 263858.53125], [115.053833, 42351.929688], [117.057327, 75783.351562], [117.070099, 156140.15625], [118.065224, 947152.25], [119.076881, 38217.722656], [119.085587, 960303.6875], [119.092262, 18539.912109], [121.101288, 742509.1875], [122.11557, 20820.392578], [123.116783, 634591.0], [125.132271, 104473.710938], [128.061935, 23051.205078], [129.069351, 36852.5], [130.065048, 696077.375], [130.093765, 19782.652344], [130.551788, 25220.630859], [131.085327, 277656.53125], [132.065903, 35024.625], [132.080688, 2046751.125], [132.088776, 23739.001953], [133.101074, 952448.5], [135.101486, 32478.234375], [135.116699, 1760073.625], [135.124664, 30724.273438], [137.132462, 224754.453125], [142.065567, 124226.320312], [142.075073, 27471.714844], [143.072998, 104666.429688], [143.08493, 49650.875], [143.356323, 30399.380859], [144.044235, 42000.0625], [144.080643, 959395.5625], [144.090454, 19236.097656], [144.092361, 35402.546875], [145.06543, 28878.902344], [145.100937, 419507.3125], [146.05983, 3857341.25], [147.116608, 1824073.75], [147.128647, 58069.078125], [149.132309, 822398.0625], [149.144562, 31347.804688], [150.054855, 276942.46875], [151.148102, 173369.15625], [154.085953, 101168.601562], [155.072769, 27197.630859], [156.080154, 130291.539062], [157.100708, 73231.695312], [159.091553, 347627.40625], [159.116516, 473641.25], [160.075531, 66592.140625], [161.132248, 2245379.75], [163.147873, 308205.3125], [165.163895, 137626.765625], [166.086365, 28130.669922], [168.080124, 43991.375], [170.059601, 320566.5625], [170.096115, 510026.09375], [171.116714, 88740.84375], [173.132202, 315512.71875], [175.136002, 17910.822266], [175.147827, 804716.1875], [177.164139, 133045.40625], [179.179443, 120692.617188], [182.096619, 43054.675781], [185.132309, 58787.636719], [187.147934, 311121.78125], [188.070328, 7143798.5], [189.163681, 304939.46875], [190.159348, 44850.25], [191.179001, 64096.585938], [193.194519, 169220.515625], [199.147812, 88595.890625], [201.163544, 402775.4375], [203.178925, 233285.484375], [205.068069, 34878.003906], [205.096848, 1510355.0], [205.116486, 46865.929688], [205.193787, 112610.351562], [207.210083, 102481.71875], [213.163406, 70999.09375], [215.179184, 423268.53125], [217.194733, 155396.6875], [219.210083, 163749.921875], [221.225983, 29945.621094], [229.194733, 187843.09375], [231.210495, 42101.789062], [233.22554, 178308.515625], [236.162842, 28970.990234], [241.194992, 41218.101562], [243.112274, 580323.625], [243.210098, 341247.6875], [245.226303, 67740.398438], [247.241287, 139854.5], [248.163208, 25895.232422], [255.211105, 64359.707031], [257.226227, 180823.171875], [259.241119, 228902.71875], [261.256989, 91838.953125], [262.180115, 29363.166016], [270.2211, 24605.998047], [273.255707, 133831.4375], [275.272705, 44637.140625], [284.235962, 28265.673828], [285.257263, 55009.144531], [287.272919, 147315.21875], [288.19339, 29430.835938], [301.288239, 66488.992188], [313.288666, 69901.484375], [316.226898, 34974.835938], [327.303558, 74456.578125], [330.242371, 54244.066406], [341.319031, 45767.015625], [365.31601, 39376.089844], [367.334412, 241745.984375], [369.350555, 1862916.375], [386.377441, 540154.6875], [396.361389, 424489.71875], [396.409485, 45340.730469], [398.374908, 30328.820312], [424.356506, 48274.113281], [442.366791, 3540293.5], [444.384979, 113125.664062], [477.838776, 24951.158203], [527.434692, 105060.632812], [556.418457, 53396.480469], [573.256042, 59902.261719], [573.440125, 10858201.0], [573.628845, 79107.75]], "ms2_explained_intensity": 0.8009}, {"metadata": {"COMPOUND_NAME": "Tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.440000", "EXACTMASS": "551.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-10,12-13,23-24,26-27,29-33,37-38H,6-8,11,14-22H2,1-5H3,(H,39,40)/t24-,26?,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426952", "EXTRACTSCAN": "1566", "SCANS": "455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "455", "FORMULA": "C36H57NO3", "INCHIAUX": "VQUNZOMUYKBNFY-PCHBTMDLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0uei-3900020000-a2ea3a37d11539f38347"}, "peaks": [[55.05508, 12421.775391], [57.070499, 10422.476562], [61.382092, 27010.830078], [67.054939, 29980.101562], [69.070641, 27680.123047], [71.086304, 14906.893555], [74.40049, 1847.006348], [79.054771, 16526.255859], [81.065727, 4793.624023], [81.070473, 101613.148438], [83.081581, 3340.328857], [83.086113, 51202.828125], [85.101547, 6032.502441], [91.054657, 16681.429688], [92.550552, 22350.154297], [93.065353, 2883.123047], [93.070419, 36387.367188], [94.192413, 2045.053345], [95.049454, 8290.337891], [95.08596, 141608.1875], [97.095581, 3103.610107], [97.101562, 33187.367188], [98.232437, 2024.364258], [105.070007, 6091.147461], [106.743301, 2992.999512], [107.085747, 48819.324219], [109.10141, 109260.015625], [111.117264, 19688.087891], [119.040947, 3745.28418], [119.049263, 48189.503906], [119.085487, 6479.510254], [121.092453, 2325.629883], [121.101257, 63380.148438], [123.044067, 85390.070312], [123.11692, 57507.449219], [125.120857, 2293.909424], [125.132202, 9000.349609], [133.10083, 11042.229492], [135.106323, 3187.126465], [135.11673, 85239.585938], [136.064835, 5090.332031], [136.075531, 208949.234375], [136.086243, 5422.26709], [137.132446, 27329.84375], [139.148758, 2447.057861], [147.043823, 46240.734375], [147.11644, 13859.374023], [149.13237, 95586.125], [151.148178, 16753.5625], [161.132797, 16341.162109], [163.147842, 62650.570312], [165.054443, 244010.796875], [165.163956, 13693.026367], [175.148056, 7197.092773], [177.163513, 24577.740234], [179.17926, 8141.845703], [182.080963, 307465.8125], [189.163696, 21826.652344], [191.179474, 10628.421875], [193.194748, 13855.834961], [203.17952, 28216.0], [205.195251, 15845.499023], [207.210556, 11948.777344], [217.194901, 15316.229492], [219.210663, 8049.153809], [221.225388, 3651.089844], [231.210815, 6613.171875], [245.225967, 9248.291992], [247.242416, 3930.369873], [249.256805, 2809.851318], [259.241608, 5122.488281], [261.25705, 14318.739258], [263.276459, 2367.26709], [275.273254, 9560.401367], [283.264801, 4192.240723], [289.287903, 7773.649414], [315.303101, 3843.431152], [371.366241, 66164.007812], [506.42926, 4411.837891], [511.432678, 18108.65625], [552.43988, 495996.84375]], "ms2_explained_intensity": 0.7662}, {"metadata": {"COMPOUND_NAME": "Tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.440000", "EXACTMASS": "551.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-10,12-13,23-24,26-27,29-33,37-38H,6-8,11,14-22H2,1-5H3,(H,39,40)/t24-,26?,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426953", "EXTRACTSCAN": "1567", "SCANS": "456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "456", "FORMULA": "C36H57NO3", "INCHIAUX": "VQUNZOMUYKBNFY-PCHBTMDLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0uea-3900030000-936846cfd078a0dc1d19"}, "peaks": [[55.054981, 7102.282715], [56.842701, 1690.930664], [57.070591, 7526.736328], [59.939651, 1859.258911], [61.382149, 19045.335938], [63.021351, 1761.021729], [67.054993, 21558.109375], [69.070641, 17620.429688], [71.086166, 8777.817383], [74.563393, 1844.512451], [74.567596, 1764.168701], [76.891647, 1814.401245], [79.054764, 9270.671875], [81.070457, 73464.859375], [83.086121, 35894.542969], [85.10173, 3922.33374], [91.054688, 7138.047363], [92.552879, 8663.37207], [93.070351, 28497.164062], [95.049477, 4918.822266], [95.079697, 3327.335205], [95.08593, 107861.867188], [97.101578, 23140.3125], [103.054817, 2699.011475], [105.070091, 5794.260254], [107.085701, 40175.550781], [109.095284, 2355.175293], [109.101379, 82416.734375], [111.116966, 18104.935547], [113.177094, 1932.267578], [119.049271, 18822.617188], [119.085487, 6971.39209], [120.080711, 22932.044922], [121.064453, 2374.455322], [121.101173, 47031.46875], [123.04409, 31643.328125], [123.107903, 1590.619507], [123.116837, 38429.964844], [125.132347, 6542.420898], [133.101318, 7348.235352], [135.116669, 63956.359375], [136.075546, 86962.203125], [136.086197, 2397.373047], [137.132568, 16628.699219], [145.101746, 2673.299805], [147.044113, 15712.489258], [147.116608, 11581.603516], [149.121933, 2461.756104], [149.132324, 76254.273438], [149.144409, 3003.137207], [151.14801, 14207.261719], [151.158142, 2621.983643], [154.049469, 9353.914062], [161.132721, 16216.222656], [162.282501, 2128.983887], [163.147812, 46802.917969], [163.160324, 3941.787109], [165.043472, 1430.163208], [165.054398, 110099.835938], [165.163834, 9232.021484], [166.085251, 16613.041016], [175.147919, 11976.713867], [177.16304, 17217.898438], [179.179092, 6086.937012], [182.06778, 2615.303223], [182.080902, 152594.4375], [182.097382, 5068.912598], [189.163483, 15760.12207], [190.292526, 2373.864502], [191.179413, 7718.78418], [193.194611, 9198.65918], [203.179382, 19288.246094], [205.19548, 6216.241211], [207.211197, 5404.279785], [217.195694, 12327.851562], [219.211472, 6900.662598], [231.211044, 4883.904785], [235.242752, 2159.137451], [245.228821, 3346.791016], [247.241928, 5654.489746], [259.242188, 4723.215332], [261.257385, 8125.571777], [275.274963, 4774.693359], [289.28775, 2374.092041], [301.287689, 2678.10376], [369.351532, 4374.341309], [371.365936, 42296.882812], [398.523041, 2571.256104], [410.961548, 2498.438965], [506.434723, 4918.220703], [534.427551, 15004.077148], [552.439697, 352809.125]], "ms2_explained_intensity": 0.7588}, {"metadata": {"COMPOUND_NAME": "Tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.440000", "EXACTMASS": "551.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-10,12-13,23-24,26-27,29-33,37-38H,6-8,11,14-22H2,1-5H3,(H,39,40)/t24-,26?,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426954", "EXTRACTSCAN": "1568", "SCANS": "457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "457", "FORMULA": "C36H57NO3", "INCHIAUX": "VQUNZOMUYKBNFY-PCHBTMDLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0uyr-2900020000-cb4997b468848daf702b"}, "peaks": [[51.846432, 2010.354004], [53.890678, 1570.782593], [55.055019, 5757.612305], [56.83672, 1768.030151], [57.070499, 4062.970215], [61.38216, 14191.967773], [63.644588, 1749.654541], [67.055008, 11369.483398], [69.070412, 8583.738281], [71.086227, 4603.535156], [71.507828, 1745.886963], [72.997238, 1841.141724], [77.743423, 1903.466064], [79.054787, 9488.887695], [81.066238, 3435.562012], [81.07048, 39973.503906], [83.086113, 16987.332031], [85.101799, 2404.899658], [91.054466, 10903.219727], [92.553398, 11409.689453], [93.070229, 15911.181641], [95.049454, 6149.985352], [95.085953, 59924.460938], [97.1017, 11146.128906], [105.070198, 5066.486816], [107.085899, 20626.558594], [109.101463, 40282.992188], [111.11718, 9291.612305], [114.015327, 1955.102295], [119.04937, 30336.121094], [119.08551, 4278.741211], [120.081161, 4152.068359], [121.101357, 25723.828125], [123.044167, 45011.132812], [123.116966, 19141.417969], [133.101349, 5164.823242], [135.116699, 36905.332031], [135.126511, 3111.772705], [136.064682, 3778.772217], [136.075546, 125411.179688], [136.086197, 3877.184326], [137.13237, 8864.797852], [142.047119, 3146.800293], [147.043945, 25984.654297], [147.116592, 10227.320312], [149.132385, 33192.761719], [151.148392, 4403.988281], [161.132385, 6703.175781], [163.147964, 18210.957031], [165.043213, 2093.168213], [165.054413, 142101.59375], [165.163773, 6677.376465], [166.085785, 2405.947754], [175.148163, 8985.798828], [177.163971, 7541.675781], [179.17923, 3779.323975], [182.068192, 2092.906982], [182.080963, 150966.109375], [189.163651, 7736.965332], [191.178558, 2872.352295], [193.195251, 3097.420898], [203.17923, 9257.512695], [205.195618, 2386.665039], [207.209976, 4004.728516], [217.195099, 6302.565918], [219.210983, 4282.891113], [231.210953, 2790.612305], [245.226196, 4470.93457], [250.986069, 2010.298096], [261.257812, 4318.46875], [270.98114, 1973.15625], [275.272308, 3037.164062], [334.552704, 2035.560547], [369.313202, 3509.835693], [370.355835, 3528.463379], [371.365814, 17881.457031], [511.390015, 6754.53125], [552.439941, 248963.25]], "ms2_explained_intensity": 0.7574}, {"metadata": {"COMPOUND_NAME": "Tyrosine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.424000", "EXACTMASS": "549.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H55NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-13,23-24,27,29-33,37-38H,6-8,14-22H2,1-5H3,(H,39,40)/t24-,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:3533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426955", "EXTRACTSCAN": "1569", "SCANS": "458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "458", "FORMULA": "C36H55NO3", "INCHIAUX": "HLRPSXSMMAOKHX-KKADKICYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0f6t-3911010000-e0f44545a28eefd12917"}, "peaks": [[51.5602, 1625.183716], [55.055012, 5200.703125], [57.070591, 6563.459473], [60.796371, 1582.155884], [61.15797, 3261.131104], [67.054947, 6901.461426], [69.070663, 13683.466797], [71.086143, 6880.936035], [72.577164, 1976.082153], [78.947433, 1802.583008], [79.054703, 5174.600586], [81.070541, 33502.4375], [82.692848, 2082.819336], [83.086143, 24526.005859], [85.101517, 6819.692871], [87.021843, 2041.255737], [91.054649, 8299.933594], [92.54837, 7971.366699], [92.554939, 10250.732422], [93.070251, 11418.960938], [95.076843, 1939.980225], [95.086014, 30257.958984], [97.10154, 9826.584961], [101.13813, 1883.294434], [101.270119, 1971.918945], [105.069901, 15935.99707], [107.085762, 15360.959961], [109.101448, 27092.583984], [111.117073, 7142.934082], [117.070587, 3137.501221], [119.085701, 14164.652344], [120.080856, 4032.070801], [121.101463, 15227.618164], [123.117081, 16283.015625], [125.132507, 3325.898193], [125.747757, 1868.656372], [133.100876, 19916.654297], [135.116776, 43104.773438], [136.038834, 7474.044922], [137.131851, 7801.559082], [139.148499, 2265.128906], [144.167206, 2348.421143], [145.1008, 7904.570312], [146.059265, 3027.140137], [147.116608, 45217.117188], [149.132446, 21641.607422], [151.147491, 5337.921387], [154.049728, 65639.765625], [159.116394, 6941.943359], [161.132233, 56780.097656], [163.14798, 10577.852539], [165.163376, 4785.541992], [173.132385, 4661.526367], [174.05455, 5958.959473], [175.148071, 22887.226562], [177.163651, 4068.589111], [187.14801, 5932.579102], [189.16304, 10409.902344], [192.065399, 36923.273438], [193.069351, 6386.594727], [201.162979, 7984.771973], [203.109604, 1900.355347], [203.178604, 11119.237305], [206.99736, 1892.527588], [215.179626, 12957.6875], [217.194565, 6255.460938], [218.53952, 1930.946045], [221.269775, 2323.532227], [229.194672, 8120.027832], [243.210312, 11122.790039], [247.241455, 2308.003418], [257.226654, 11494.886719], [261.256622, 5118.842773], [275.273651, 3013.198486], [285.25592, 2502.596924], [287.273041, 5014.809082], [315.302887, 5751.70459], [397.382233, 75393.554688], [447.064484, 2292.518555], [509.414246, 14869.591797], [532.415588, 2589.228027], [550.422729, 60267.566406], [550.624023, 4741.899414]], "ms2_explained_intensity": 0.8307}, {"metadata": {"COMPOUND_NAME": "Tyrosine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.424000", "EXACTMASS": "549.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H55NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-13,23-24,27,29-33,37-38H,6-8,14-22H2,1-5H3,(H,39,40)/t24-,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426956", "EXTRACTSCAN": "1570", "SCANS": "459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "459", "FORMULA": "C36H55NO3", "INCHIAUX": "HLRPSXSMMAOKHX-KKADKICYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-2910020000-7445c16ca550ed33dab5"}, "peaks": [[53.039349, 2581.780273], [55.05505, 18354.175781], [57.070702, 18202.224609], [61.154831, 4470.086914], [61.158211, 44447.488281], [67.054947, 37657.066406], [69.067192, 3899.98584], [69.070587, 40621.324219], [70.065613, 2581.886719], [71.086197, 17736.894531], [79.054863, 34652.371094], [81.063377, 2740.044189], [81.070457, 208156.28125], [82.188103, 2212.4021], [83.086037, 46863.207031], [84.391571, 2525.792725], [85.101562, 7202.244141], [85.789291, 2118.827148], [91.054703, 52820.78125], [92.551628, 11498.063477], [93.070351, 89407.289062], [93.754677, 2535.36499], [95.049408, 16293.554688], [95.08593, 170281.78125], [97.101479, 38205.40625], [103.054268, 3678.338867], [105.063263, 5712.320801], [105.070137, 102092.859375], [107.049347, 38982.761719], [107.085777, 99370.4375], [109.093559, 3155.760742], [109.101402, 129271.359375], [111.117058, 30699.808594], [117.070236, 7582.470703], [119.049301, 50531.695312], [119.085678, 95461.992188], [120.080948, 10392.007812], [121.064827, 5464.419922], [121.10125, 79471.734375], [123.044113, 87257.507812], [123.051613, 1980.24646], [123.11689, 64590.894531], [125.13253, 9426.125977], [127.147888, 2853.720459], [131.085495, 19829.984375], [133.092621, 1607.753296], [133.101028, 95192.929688], [135.116714, 171981.03125], [136.075546, 145377.1875], [136.086227, 5026.779297], [137.059067, 2864.909668], [137.132355, 28421.810547], [145.101013, 34255.789062], [147.043869, 48365.140625], [147.10762, 4156.153809], [147.116608, 177332.921875], [147.128754, 4569.59375], [148.075439, 5449.54834], [149.132355, 77826.421875], [151.147797, 17430.445312], [154.049332, 6395.943848], [155.266037, 2349.771484], [159.116547, 39331.144531], [161.121185, 4421.707031], [161.132233, 237165.859375], [163.147766, 37684.371094], [163.160248, 3636.281006], [165.043518, 2182.80835], [165.054398, 179608.265625], [165.075912, 4222.490723], [165.163559, 16397.099609], [166.085693, 12471.089844], [173.132217, 29146.871094], [174.091095, 43023.050781], [175.147751, 82640.359375], [176.10672, 2984.296387], [177.162918, 13464.18457], [179.179779, 7813.836914], [182.067917, 2427.886719], [182.080917, 174155.890625], [187.147705, 29976.652344], [189.163345, 32037.84375], [191.179352, 11280.65332], [193.194611, 13333.854492], [201.163376, 42070.234375], [203.17894, 25035.986328], [205.194962, 14094.30957], [207.210144, 12639.855469], [215.179123, 40462.457031], [215.197571, 3750.927246], [217.19455, 23039.076172], [219.209763, 14052.504883], [220.096405, 134856.375], [220.118164, 5698.456055], [221.227264, 4386.191895], [229.194962, 21335.796875], [231.210342, 3545.914795], [233.226456, 21259.134766], [234.112656, 4503.76709], [243.210052, 37172.769531], [245.223816, 5615.555664], [247.242233, 11918.862305], [255.212006, 4313.791992], [257.226196, 25219.710938], [259.241638, 19027.085938], [261.256256, 6026.914062], [262.14447, 4089.394531], [270.402344, 2683.954346], [271.241455, 3056.555664], [273.257904, 12107.075195], [275.27298, 3294.949219], [285.256897, 3248.16748], [287.272766, 18052.330078], [301.287415, 6163.44043], [313.287781, 7803.396973], [327.304443, 5990.776367], [367.335144, 7148.269531], [369.315002, 3003.847168], [369.350555, 192957.625], [385.34729, 3667.861816], [386.380524, 3272.992432], [438.702789, 3423.25415], [504.417694, 10212.708008], [509.363983, 3174.849854], [512.477173, 3275.348145], [550.424072, 824465.375], [551.425842, 18299.126953], [569.75708, 3030.11377]], "ms2_explained_intensity": 0.7861}, {"metadata": {"COMPOUND_NAME": "Valine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "488.446000", "EXACTMASS": "487.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H57NO2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(21(3)4)30(34)35)15-17-31(23,6)28(25)16-18-32(26,27)7/h20-29,33H,8-19H2,1-7H3,(H,34,35)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426957", "EXTRACTSCAN": "1571", "SCANS": "460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "460", "FORMULA": "C32H57NO2", "INCHIAUX": "DNOWPTNPWQYNSS-INTGDINESA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-5910300000-0c514728ca0dca12a42e"}, "peaks": [[53.039452, 14298.286133], [54.268761, 39168.402344], [54.271648, 307478.65625], [55.05508, 217587.046875], [56.05022, 9153.119141], [57.070751, 152026.21875], [65.039421, 10348.426758], [67.054977, 380088.53125], [67.058594, 19111.509766], [69.070602, 345055.9375], [69.745087, 8050.370605], [71.08625, 211312.15625], [71.090111, 5763.787109], [72.081467, 964677.875], [72.084747, 15010.875], [79.054863, 216924.125], [81.070473, 1678010.5], [81.074158, 30038.486328], [82.073853, 105574.304688], [83.086098, 716226.3125], [85.101723, 97385.609375], [90.037727, 110740.359375], [91.054619, 98438.109375], [92.033546, 13820.720703], [92.058006, 19933.945312], [92.553268, 48427.867188], [93.070343, 519909.5625], [94.073647, 27265.337891], [95.049469, 26466.708984], [95.08596, 1913359.0], [95.0905, 44360.375], [95.18055, 8460.999023], [96.089111, 33474.109375], [97.10157, 476267.59375], [97.107971, 16267.96875], [105.070129, 147191.890625], [106.073509, 18731.791016], [107.085777, 725909.1875], [108.089043, 26571.548828], [109.064949, 11801.418945], [109.101418, 1495865.25], [110.104691, 14188.670898], [111.117073, 373277.625], [111.123039, 6553.087891], [112.120003, 10648.041992], [118.032402, 118810.585938], [118.08638, 1795783.625], [119.035606, 9816.803711], [119.085617, 167557.96875], [120.028374, 22167.357422], [120.088913, 28459.443359], [121.101257, 959681.5625], [121.110313, 23242.935547], [122.104424, 20482.425781], [123.107498, 15387.99707], [123.116852, 795506.625], [123.126129, 16469.640625], [124.12027, 16563.054688], [125.132477, 162988.0], [127.620247, 9234.805664], [128.052429, 9513.314453], [130.048889, 14228.654297], [131.085678, 23688.261719], [133.101044, 184816.484375], [134.104492, 26321.017578], [135.116684, 1253947.625], [136.120041, 35649.097656], [137.124146, 12980.103516], [137.132309, 391761.96875], [139.148193, 27816.970703], [145.101181, 26127.177734], [147.107712, 5989.412598], [147.116608, 353318.8125], [148.120071, 46625.109375], [149.132355, 1398221.25], [150.135941, 17377.09375], [151.148117, 231069.03125], [156.047256, 10110.563477], [158.043564, 21877.566406], [159.116776, 26444.179688], [160.120758, 12792.768555], [161.132156, 335000.15625], [161.145126, 19304.537109], [162.135956, 55551.078125], [163.133896, 9392.338867], [163.147919, 874672.0625], [164.151108, 15104.188477], [165.163589, 174508.78125], [173.13237, 20406.865234], [175.147949, 226832.84375], [176.151703, 30647.359375], [177.163651, 376693.25], [177.179291, 20853.269531], [179.179047, 147500.234375], [187.148285, 24927.283203], [189.163559, 313538.25], [191.179474, 147215.765625], [193.194931, 164531.125], [201.163712, 40159.441406], [202.16713, 19456.078125], [203.179337, 399150.90625], [204.182312, 17050.021484], [205.195023, 150529.6875], [206.198196, 11312.345703], [207.210464, 172117.109375], [209.524826, 9146.105469], [215.17894, 40046.726562], [216.18219, 18227.078125], [217.194809, 266258.96875], [219.210342, 114346.59375], [221.226547, 60110.8125], [229.195267, 22930.445312], [231.210526, 113188.125], [233.226685, 61734.296875], [234.229294, 12307.94043], [235.241318, 36079.828125], [243.209702, 44460.851562], [244.213226, 16471.630859], [245.226273, 129650.257812], [247.242081, 82523.351562], [249.256348, 22661.044922], [257.224487, 22763.863281], [259.241608, 103080.640625], [261.257477, 178409.3125], [273.256683, 37494.429688], [275.272858, 145400.140625], [287.272522, 42451.21875], [288.276459, 17198.445312], [289.288422, 81860.421875], [301.287292, 39478.730469], [302.293243, 9781.070312], [315.303711, 28398.28125], [325.833282, 9220.067383], [329.319794, 22591.951172], [369.350677, 202022.25], [370.353302, 42980.953125], [371.365265, 890761.25], [442.43988, 68602.984375], [460.387115, 20016.3125], [488.445221, 5911941.0], [488.500336, 97020.476562], [488.558044, 40556.136719], [488.590149, 33640.839844]], "ms2_explained_intensity": 0.7205}, {"metadata": {"COMPOUND_NAME": "Valine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "488.445000", "EXACTMASS": "487.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H57NO2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(21(3)4)30(34)35)15-17-31(23,6)28(25)16-18-32(26,27)7/h20-29,33H,8-19H2,1-7H3,(H,34,35)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426958", "EXTRACTSCAN": "1572", "SCANS": "461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "461", "FORMULA": "C32H57NO2", "INCHIAUX": "DNOWPTNPWQYNSS-INTGDINESA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-6910500000-6123561a98d18564d2ec"}, "peaks": [[53.03949, 4098.400391], [54.26878, 14319.15918], [54.271671, 104111.007812], [55.05505, 64746.636719], [57.05809, 3158.9021], [57.070782, 30114.621094], [64.854362, 2641.293701], [67.051514, 5692.908203], [67.054977, 81788.6875], [69.07061, 88349.53125], [71.086243, 35508.722656], [72.081467, 683910.8125], [72.084549, 11781.936523], [79.054878, 39401.453125], [81.070473, 296251.84375], [82.073769, 6331.089355], [83.086082, 151443.8125], [83.091202, 4740.180176], [85.101753, 20372.193359], [90.037666, 5557.59082], [91.054779, 18377.617188], [92.548393, 9167.462891], [92.555038, 11413.587891], [93.070351, 102145.46875], [93.076088, 6708.574707], [95.049309, 3364.550049], [95.085953, 410588.75], [97.101532, 93436.304688], [105.070183, 17124.498047], [107.085777, 139008.421875], [109.093643, 6605.895508], [109.101402, 317096.5625], [111.117104, 68786.484375], [118.032318, 8732.241211], [118.086372, 921663.25], [119.085678, 20086.730469], [121.094803, 3644.610352], [121.101219, 194892.921875], [122.109459, 4130.111816], [123.107597, 4654.147461], [123.110046, 2959.810303], [123.116837, 163731.15625], [125.132507, 34158.457031], [133.100876, 32175.402344], [135.101334, 4608.325195], [135.116699, 258245.359375], [137.132294, 79213.390625], [139.14801, 4735.395508], [141.532089, 3780.594727], [146.019867, 3023.020996], [147.116486, 54002.824219], [149.119705, 5067.900391], [149.123367, 4284.285645], [149.132324, 283411.0625], [149.144638, 6269.38623], [151.147934, 57621.257812], [161.13237, 48501.644531], [163.147903, 169595.296875], [163.161972, 3997.343262], [165.163376, 38405.082031], [175.147842, 32307.767578], [177.163422, 80109.40625], [179.179184, 29562.931641], [189.163452, 60382.621094], [191.179062, 26907.224609], [193.194824, 28943.923828], [203.179123, 81042.664062], [205.195038, 30569.1875], [207.21077, 33292.589844], [215.179901, 3194.258301], [217.194717, 67208.953125], [219.209717, 19171.078125], [221.225784, 9320.364258], [231.210526, 25015.535156], [233.225815, 9781.029297], [235.241562, 10695.520508], [245.225876, 31899.794922], [247.24147, 16815.695312], [259.241089, 15972.777344], [261.256287, 35457.234375], [273.258209, 4451.89209], [275.273224, 19056.740234], [287.272583, 8343.15918], [287.607574, 3459.629395], [289.288849, 13492.855469], [289.76413, 3269.954102], [301.286987, 5586.078613], [315.30365, 7417.117188], [329.319031, 8684.972656], [369.351074, 13024.739258], [371.32666, 2408.384521], [371.365997, 153610.53125], [375.644745, 3024.247314], [442.439697, 21228.605469], [488.299103, 10371.652344], [488.44519, 2015430.75], [488.558655, 9471.517578], [488.592743, 14138.87793]], "ms2_explained_intensity": 0.6839}, {"metadata": {"COMPOUND_NAME": "Valine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "486.430000", "EXACTMASS": "485.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55NO2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(21(3)4)30(34)35)15-17-31(23,6)28(25)16-18-32(26,27)7/h11,20-22,24-29,33H,8-10,12-19H2,1-7H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch1.mzML:scan:2917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426959", "EXTRACTSCAN": "1573", "SCANS": "462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "462", "INCHIAUX": "QMYRVJYWJXSTSW-JAMFMOBTSA-N", "FORMULA": "C32H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-4700900000-f2869777ba8684db2306"}, "peaks": [[53.039619, 44337.535156], [54.043419, 101788.539062], [54.044849, 464003.75], [54.047779, 3126922.25], [55.055061, 665712.5625], [57.07074, 566825.375], [57.87569, 47261.113281], [67.054993, 1133114.375], [67.05854, 52834.65625], [68.050201, 56710.582031], [69.066887, 46706.566406], [69.070641, 1245592.875], [70.065857, 6410691.5], [71.086288, 559103.9375], [79.054802, 677221.125], [81.07048, 4482123.5], [81.075523, 57304.222656], [83.078644, 64914.585938], [83.086121, 2721173.25], [83.091179, 87008.0625], [85.101601, 233281.5], [91.054832, 217861.625], [92.550293, 277669.59375], [93.064507, 81986.890625], [93.070374, 1700347.5], [95.085983, 6653651.0], [97.101624, 1428041.0], [97.107941, 70416.453125], [105.070007, 306874.5], [107.085823, 2320833.5], [109.09523, 95518.140625], [109.10144, 5357415.0], [111.117081, 967110.125], [114.055206, 157752.703125], [116.054237, 102707.664062], [116.064133, 209402.921875], [116.070778, 15844068.0], [119.085693, 233494.71875], [121.092407, 114619.742188], [121.094147, 62747.488281], [121.101288, 2934703.5], [121.605423, 91356.859375], [123.110336, 35821.746094], [123.11692, 2570960.75], [123.126137, 56286.785156], [125.132683, 342474.78125], [133.100922, 483401.0], [135.108826, 69289.921875], [135.11673, 3786082.0], [137.132385, 1218385.125], [139.148071, 50104.617188], [147.11676, 952436.9375], [149.119995, 80908.398438], [149.122559, 65686.453125], [149.13237, 4292975.0], [151.14801, 689483.625], [154.086533, 76204.578125], [155.089828, 51981.246094], [161.132416, 575186.8125], [163.147903, 2634958.25], [165.163773, 454705.53125], [175.148056, 461636.53125], [177.163513, 1093411.75], [179.179626, 260447.15625], [189.163406, 873563.0625], [191.178665, 266706.84375], [193.194687, 391724.53125], [203.17923, 1183187.125], [203.197189, 86010.226562], [205.195038, 385822.03125], [207.210358, 387553.4375], [217.194794, 766324.5], [218.290085, 46119.027344], [219.211212, 317417.28125], [231.209824, 250890.453125], [233.225952, 148279.640625], [235.242004, 80576.914062], [245.227005, 232649.9375], [247.242371, 191719.46875], [249.257263, 50620.949219], [259.241821, 141067.375], [261.257538, 393229.65625], [273.257233, 70654.953125], [275.273041, 312116.0625], [289.288208, 215823.078125], [371.36615, 1474479.875], [386.516571, 47092.714844], [397.713837, 62140.058594], [440.425598, 352141.375], [469.649017, 66047.492188], [486.283051, 421368.59375], [486.315887, 303062.03125], [486.429474, 61377268.0], [486.546417, 355351.65625], [486.575592, 391992.5625], [486.617035, 142336.15625]], "ms2_explained_intensity": 0.4849}, {"metadata": {"COMPOUND_NAME": "Ornithine_Estrone (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "387.264000", "EXACTMASS": "386.257", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NCCCC(N)C(=O)O", "INCHI": "InChI=1S/C23H34N2O3/c1-23-11-10-17-16-7-5-15(26)13-14(16)4-6-18(17)19(23)8-9-21(23)25-12-2-3-20(24)22(27)28/h5,7,13,17-21,25-26H,2-4,6,8-12,24H2,1H3,(H,27,28)/t17-,18-,19+,20?,21?,23+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426960", "EXTRACTSCAN": "1574", "SCANS": "463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "463", "INCHIAUX": "ZSANMOIEVKPRCU-YWTHBNPNSA-N", "FORMULA": "C23H34N2O3", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0avr-1917000000-db42f5ea5d1297a2a737"}, "peaks": [[56.050259, 16916.876953], [67.054871, 9524.738281], [69.070358, 6341.594238], [70.065857, 172590.171875], [81.070267, 8772.837891], [88.022041, 8063.915039], [90.037781, 73153.1875], [92.548866, 9051.513672], [92.554771, 12746.993164], [95.085983, 28915.726562], [98.523804, 4639.670898], [107.049477, 13871.988281], [109.101486, 50952.648438], [115.079193, 8961.405273], [115.086823, 128002.1875], [116.070808, 191923.859375], [116.079033, 8260.729492], [118.032143, 18482.673828], [119.03624, 5860.115234], [128.882309, 5135.392578], [131.085785, 16221.179688], [133.064667, 215223.484375], [135.116577, 12340.950195], [141.069992, 6010.661621], [144.057053, 13677.010742], [145.064682, 49702.199219], [147.080826, 23760.96875], [159.080261, 760636.0], [161.095474, 8051.711426], [173.096237, 26434.847656], [199.112091, 17971.316406], [205.046616, 22617.291016], [206.049805, 15624.875], [217.046967, 10197.425781], [233.042114, 15255.620117], [234.043365, 9905.027344], [235.058578, 5533.758301], [255.148041, 11440.423828], [255.173523, 103833.632812], [272.200409, 79478.625], [320.069, 5626.350586], [324.231537, 16685.929688], [351.344177, 5268.437012], [369.253082, 405653.21875], [370.198853, 6693.186523], [370.237, 392755.59375], [387.263519, 469592.90625], [680.807068, 5368.219727]], "ms2_explained_intensity": 0.7455}, {"metadata": {"COMPOUND_NAME": "Asparagine_Estrone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "387.228000", "EXACTMASS": "386.221", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CC(N)=O)C(=O)O", "INCHI": "InChI=1S/C22H30N2O4/c1-22-9-8-15-14-5-3-13(25)10-12(14)2-4-16(15)17(22)6-7-19(22)24-18(21(27)28)11-20(23)26/h3,5,10,15-19,24-25H,2,4,6-9,11H2,1H3,(H2,23,26)(H,27,28)/t15-,16-,17+,18?,19?,22+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426961", "EXTRACTSCAN": "1575", "SCANS": "464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "464", "FORMULA": "C22H30N2O4", "INCHIAUX": "OUZJEIQLPTWJSW-WZYBYCPCSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-0904000000-9d13651cb8a8621b4f76"}, "peaks": [[58.21489, 3875.932861], [67.054863, 11114.477539], [69.070473, 4888.453613], [74.024384, 11791.383789], [75.839783, 4809.663086], [81.070488, 10309.414062], [87.055901, 36822.628906], [88.039642, 7055.526855], [91.054893, 4828.455078], [92.549942, 19356.292969], [95.085869, 40944.871094], [105.07, 7698.065918], [105.52317, 5362.303711], [107.049362, 12355.015625], [109.101463, 52559.132812], [116.034332, 11947.282227], [121.064453, 8891.185547], [123.116966, 5895.666504], [131.049698, 9927.698242], [131.085388, 21991.501953], [133.06514, 245772.40625], [134.05069, 4742.177246], [135.116745, 17503.162109], [141.069702, 10645.518555], [144.057022, 16408.929688], [145.064651, 60016.519531], [147.080353, 27915.058594], [157.064774, 16360.461914], [159.080292, 901367.75], [161.095062, 8149.775391], [169.07576, 9547.769531], [171.079178, 5075.373047], [173.096451, 26912.666016], [185.095703, 8406.102539], [199.111572, 15131.833008], [253.157867, 15011.044922], [255.17395, 115144.78125], [328.190002, 230149.40625], [328.229218, 10910.893555], [341.223236, 31680.160156], [351.577057, 5248.682617], [387.17572, 12201.28418], [387.227203, 430679.5], [401.26947, 5578.77002]], "ms2_explained_intensity": 0.8051}, {"metadata": {"COMPOUND_NAME": "Lysine_Estrone (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "401.280000", "EXACTMASS": "400.273", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NCCCCC(N)C(=O)O", "INCHI": "InChI=1S/C24H36N2O3/c1-24-12-11-18-17-8-6-16(27)14-15(17)5-7-19(18)20(24)9-10-22(24)26-13-3-2-4-21(25)23(28)29/h6,8,14,18-22,26-27H,2-5,7,9-13,25H2,1H3,(H,28,29)/t18-,19-,20+,21?,22?,24+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426962", "EXTRACTSCAN": "1576", "SCANS": "465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "465", "INCHIAUX": "NVMKFFZHATXWFR-CSMFZKAUSA-N", "FORMULA": "C24H36N2O3", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0pc0-2900300000-c09a956230668b5068ce"}, "peaks": [[56.922859, 4402.148926], [67.054863, 9083.844727], [67.483231, 4001.312256], [76.425743, 4866.573242], [79.513268, 4669.101562], [84.076553, 6753.838379], [84.08139, 132315.078125], [90.735268, 4567.070312], [92.550369, 25076.107422], [95.085693, 17198.669922], [105.069771, 5470.884766], [107.049583, 5923.147949], [109.101463, 22441.931641], [112.074699, 5340.080566], [117.320541, 4900.893066], [129.102356, 10786.299805], [130.086151, 93270.9375], [131.085556, 14809.871094], [133.064667, 140129.328125], [135.116898, 6546.226074], [139.409058, 4729.588379], [144.057007, 13348.225586], [145.064575, 23434.310547], [147.080627, 13409.746094], [147.11264, 18650.255859], [152.503769, 4942.232422], [154.080841, 5358.464844], [159.080307, 414456.65625], [161.095001, 5569.20459], [167.305618, 5219.904297], [169.07634, 5618.995605], [173.095932, 16998.580078], [190.906815, 4667.112793], [199.111862, 9121.445312], [217.06456, 12241.056641], [235.07431, 8971.844727], [255.174179, 35598.542969], [272.200836, 16043.888672], [290.567627, 5191.849609], [292.572937, 5254.837891], [355.941589, 4762.865234], [383.269012, 33859.265625], [384.252441, 33560.199219], [401.224335, 8252.009766], [401.279236, 298020.375], [401.333405, 9126.9375]], "ms2_explained_intensity": 0.7305}, {"metadata": {"COMPOUND_NAME": "5-ASA_Estrone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "408.216000", "EXACTMASS": "407.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2Nc1cc(C(=O)O)ccc1O", "INCHI": "InChI=1S/C25H29NO4/c1-25-11-10-18-17-6-4-16(27)12-14(17)2-5-19(18)20(25)7-9-23(25)26-21-13-15(24(29)30)3-8-22(21)28/h3-4,6,8,12-13,18-20,23,26-28H,2,5,7,9-11H2,1H3,(H,29,30)/t18-,19-,20+,23?,25+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426963", "EXTRACTSCAN": "1577", "SCANS": "466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "466", "FORMULA": "C25H29NO4", "INCHIAUX": "WPNPCLSIUZXNOB-ZDFVBDPNSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O]", "SPLASH": "splash10-0a4i-0900000000-8d6a68adf2b8ebb5ba7e"}, "peaks": [[50.1049, 25144.3125], [58.458611, 30125.480469], [61.557941, 22642.070312], [67.055023, 190298.65625], [69.070557, 71434.015625], [79.054527, 38982.3125], [81.07032, 124749.898438], [91.054581, 71520.59375], [92.554337, 51351.675781], [93.070541, 50555.410156], [94.301071, 26486.869141], [95.086014, 639164.375], [105.070023, 176192.6875], [107.0495, 124329.539062], [107.085823, 42821.804688], [108.04467, 60542.953125], [109.093811, 26838.511719], [109.101402, 840411.25], [110.060287, 39827.488281], [111.116966, 31555.488281], [115.054802, 53276.941406], [117.069733, 62175.503906], [121.064682, 59018.558594], [123.117058, 68508.820312], [127.09581, 26451.53125], [129.069626, 34563.808594], [131.049057, 133820.734375], [131.08548, 513411.59375], [132.056946, 44309.921875], [133.064728, 4482174.0], [133.101501, 28333.011719], [135.116791, 195061.25], [136.039185, 528177.875], [141.069473, 170532.453125], [142.64119, 28903.595703], [144.05687, 504720.03125], [145.064636, 964129.625], [145.075623, 53613.640625], [147.080429, 459993.96875], [147.116547, 55275.171875], [151.233109, 26367.849609], [151.707794, 33004.488281], [154.049652, 1657313.125], [157.064789, 121676.984375], [158.071762, 34645.519531], [159.053467, 66657.96875], [159.080276, 14242095.0], [161.095688, 191740.203125], [169.075821, 197404.03125], [173.095917, 508134.1875], [175.056564, 27845.753906], [185.095871, 118069.859375], [192.06456, 49262.316406], [193.069992, 37462.058594], [195.277939, 33908.410156], [199.11145, 235441.703125], [213.12738, 83349.359375], [255.173874, 2252716.75], [313.37088, 29809.304688], [368.270294, 34534.089844], [390.204651, 51143.070312], [408.216125, 2093578.5]], "ms2_explained_intensity": 0.91}, {"metadata": {"COMPOUND_NAME": "Arginine_Estrone (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "429.285000", "EXACTMASS": "428.279", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C24H36N4O3/c1-24-11-10-17-16-7-5-15(29)13-14(16)4-6-18(17)19(24)8-9-21(24)28(23(26)27)12-2-3-20(25)22(30)31/h5,7,13,17-21,29H,2-4,6,8-12,25H2,1H3,(H3,26,27)(H,30,31)/t17-,18-,19+,20?,21?,24+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426964", "EXTRACTSCAN": "1578", "SCANS": "467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "467", "INCHIAUX": "UUDAGTZPXKHJSD-OCOLEAPFSA-N", "FORMULA": "C24H36N4O3", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-0adi-3902400000-eb817c65f5489e8b84bd"}, "peaks": [[54.870289, 4723.059082], [55.201061, 4143.371094], [56.820301, 4380.91748], [60.056412, 9074.524414], [62.31184, 3896.065918], [62.503071, 3873.785645], [62.527061, 3843.338623], [62.595901, 4599.891602], [64.342812, 3836.116455], [64.441032, 4556.074219], [70.062813, 4512.853027], [70.065903, 50502.5], [72.081421, 22471.560547], [75.173363, 4638.399902], [80.928223, 4573.380859], [92.554558, 11612.427734], [95.085777, 9123.175781], [97.07634, 10960.456055], [109.101463, 12481.967773], [112.087227, 31594.957031], [114.102768, 65637.734375], [116.070877, 41813.242188], [130.097168, 41801.15625], [133.064957, 39984.007812], [145.064835, 10703.02832], [147.079773, 6131.029297], [150.669952, 4815.852539], [158.092224, 66698.007812], [159.0802, 133990.609375], [195.498337, 4778.742188], [204.750763, 5766.392578], [224.317245, 5547.360352], [255.172699, 6260.099121], [272.196075, 5082.689941], [284.093872, 5867.760742], [326.248047, 28935.798828], [369.254242, 6265.800781], [370.235962, 78032.3125], [411.276154, 12119.973633], [429.225586, 7194.551758], [429.285461, 197902.484375]], "ms2_explained_intensity": 0.655}, {"metadata": {"COMPOUND_NAME": "Glutamine_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "401.243000", "EXACTMASS": "400.236", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CCC(N)=O)C(=O)O", "INCHI": "InChI=1S/C23H32N2O4/c1-23-11-10-16-15-5-3-14(26)12-13(15)2-4-17(16)18(23)6-8-20(23)25-19(22(28)29)7-9-21(24)27/h3,5,12,16-20,25-26H,2,4,6-11H2,1H3,(H2,24,27)(H,28,29)/t16-,17-,18+,19?,20?,23+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426965", "EXTRACTSCAN": "1579", "SCANS": "468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "468", "FORMULA": "C23H32N2O4", "INCHIAUX": "IOZPJDZDSOPAAS-UQYZFKCKSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0pc0-1900300000-cb06e2bad275fdd40022"}, "peaks": [[51.16428, 4427.291504], [55.411579, 3918.322998], [60.37289, 3884.364258], [67.055, 5351.469238], [84.044983, 29532.066406], [90.037949, 5497.380859], [92.553062, 21075.230469], [95.086029, 11124.976562], [107.050003, 4800.400879], [109.10144, 10520.907227], [116.474243, 5276.908691], [130.049911, 126518.476562], [131.085495, 9508.139648], [133.06488, 77907.585938], [135.675537, 4829.044434], [144.05777, 6976.490723], [145.064865, 19555.623047], [147.076401, 22855.470703], [159.069519, 3273.19751], [159.080276, 272465.84375], [163.339111, 6466.215332], [164.33548, 4503.275391], [173.096405, 7479.25], [255.173843, 26042.320312], [319.486511, 4895.042969], [327.814392, 5080.682617], [355.237183, 40243.785156], [384.216156, 6301.319336], [401.243378, 246013.15625]], "ms2_explained_intensity": 0.6743}, {"metadata": {"COMPOUND_NAME": "Glycine_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "330.206000", "EXACTMASS": "329.199", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NCC(=O)O", "INCHI": "InChI=1S/C20H27NO3/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-11-19(23)24/h3,5,10,15-18,21-22H,2,4,6-9,11H2,1H3,(H,23,24)/t15-,16-,17+,18?,20+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426966", "EXTRACTSCAN": "1580", "SCANS": "469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "469", "FORMULA": "C20H27NO3", "INCHIAUX": "QCQKLNSMYMNIBE-KEWVYSCRSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a59-0901000000-49d919c70a80d7eba9b4"}, "peaks": [[55.703091, 3643.561523], [67.054832, 10447.53418], [72.301323, 3671.906738], [76.040047, 29377.240234], [81.070282, 10463.863281], [85.970123, 4564.204102], [92.550369, 17473.789062], [95.085793, 32561.722656], [103.191238, 4693.77002], [105.070168, 5372.291016], [107.049599, 8872.551758], [107.085487, 4138.526855], [109.101402, 42862.148438], [121.064484, 8051.276367], [121.891281, 5818.996094], [123.117126, 5090.87793], [131.049377, 6769.987305], [131.085541, 30516.371094], [133.064789, 214614.546875], [133.074936, 10844.820312], [135.116898, 7134.681152], [141.06955, 9224.057617], [144.056488, 22417.554688], [145.064804, 46075.289062], [147.080124, 13337.630859], [157.064529, 6425.76709], [159.080292, 723659.375], [161.095535, 4923.532227], [169.074753, 4799.026855], [173.096054, 24260.734375], [178.981064, 5332.916992], [185.09581, 5725.911621], [187.072479, 5176.486816], [199.111862, 15066.076172], [255.173752, 92617.296875], [284.201721, 5449.370117], [330.205841, 232101.609375], [330.245941, 10047.818359]], "ms2_explained_intensity": 0.8209}, {"metadata": {"COMPOUND_NAME": "Proline_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "370.238000", "EXACTMASS": "369.23", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2N1CCCC1C(=O)O", "INCHI": "InChI=1S/C23H31NO3/c1-23-11-10-17-16-7-5-15(25)13-14(16)4-6-18(17)19(23)8-9-21(23)24-12-2-3-20(24)22(26)27/h5,7,13,17-21,25H,2-4,6,8-12H2,1H3,(H,26,27)/t17-,18-,19+,20?,21?,23+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426967", "EXTRACTSCAN": "1581", "SCANS": "470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "470", "FORMULA": "C23H31NO3", "INCHIAUX": "XJWFGTKGCRMVQL-YWTHBNPNSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-05fr-1905000000-1a1e5dc2e5af5dfb38e5"}, "peaks": [[55.734531, 3737.226318], [60.668098, 3680.052979], [67.055443, 4611.023926], [69.600021, 3759.73877], [70.065781, 16578.546875], [70.128304, 3678.429443], [80.608131, 4144.674805], [80.664864, 4054.155273], [81.070663, 4813.145996], [91.036591, 4374.427246], [92.551437, 19539.503906], [95.086014, 11976.84082], [95.21772, 3998.669434], [109.101273, 19618.021484], [109.986847, 4422.068359], [116.070877, 47324.316406], [122.293747, 4319.774902], [131.085602, 5183.884277], [133.064926, 85781.742188], [135.116943, 5938.941895], [144.056213, 7430.586914], [145.064499, 26116.744141], [147.080399, 7663.085449], [157.065811, 5761.583496], [159.080353, 299564.15625], [173.096069, 10259.811523], [174.757996, 4267.049805], [255.173828, 17170.966797], [324.232056, 7506.499023], [350.440735, 4472.628906], [352.056732, 5423.322266], [355.351776, 4706.490723], [370.199432, 6404.556641], [370.237152, 325185.0]], "ms2_explained_intensity": 0.5869}, {"metadata": {"COMPOUND_NAME": "Alanine_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "344.222000", "EXACTMASS": "343.215", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C21H29NO3/c1-12(20(24)25)22-19-8-7-18-17-5-3-13-11-14(23)4-6-15(13)16(17)9-10-21(18,19)2/h4,6,11-12,16-19,22-23H,3,5,7-10H2,1-2H3,(H,24,25)/t12?,16-,17-,18+,19?,21+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426968", "EXTRACTSCAN": "1582", "SCANS": "471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "471", "FORMULA": "C21H29NO3", "INCHIAUX": "SKPWRJSPUIVTCX-MEMISTGESA-N", "SELFIES": "[C][C][Branch2][Ring1][S][N][C][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-1902000000-f6d2fdb250acfd9e0c84"}, "peaks": [[54.174229, 4544.297852], [57.451611, 3308.522461], [60.172821, 3942.393555], [67.054832, 6483.029297], [68.501953, 3960.011475], [71.588387, 4048.456299], [78.792809, 3526.944092], [90.055382, 19940.111328], [92.548759, 9931.78418], [92.554672, 11830.054688], [95.085983, 14480.945312], [97.389297, 3950.528076], [109.10128, 21810.962891], [131.085342, 9227.477539], [133.055313, 7859.020508], [133.064804, 119539.921875], [135.11673, 5818.908691], [141.070847, 7440.767578], [144.056976, 13514.956055], [145.064438, 23561.294922], [147.080261, 13009.064453], [157.064087, 5179.123047], [159.080338, 379222.96875], [173.095795, 15414.205078], [185.095215, 6556.765137], [199.11055, 5061.276367], [255.173828, 42089.816406], [344.221466, 168190.65625], [344.262878, 10039.797852]], "ms2_explained_intensity": 0.7508}, {"metadata": {"COMPOUND_NAME": "Arginine_Estrone (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "429.285000", "EXACTMASS": "428.279", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CCCNC(=N)N)C(=O)O", "INCHI": "InChI=1S/C24H36N4O3/c1-24-11-10-17-16-7-5-15(29)13-14(16)4-6-18(17)19(24)8-9-21(24)28-20(22(30)31)3-2-12-27-23(25)26/h5,7,13,17-21,28-29H,2-4,6,8-12H2,1H3,(H,30,31)(H4,25,26,27)/t17-,18-,19+,20?,21?,24+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426969", "EXTRACTSCAN": "1583", "SCANS": "472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "472", "INCHIAUX": "GGILOQVWIRXMON-OCOLEAPFSA-N", "FORMULA": "C24H36N4O3", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0adi-3902400000-eb817c65f5489e8b84bd"}, "peaks": [[54.870289, 4723.059082], [55.201061, 4143.371094], [56.820301, 4380.91748], [60.056412, 9074.524414], [62.31184, 3896.065918], [62.503071, 3873.785645], [62.527061, 3843.338623], [62.595901, 4599.891602], [64.342812, 3836.116455], [64.441032, 4556.074219], [70.062813, 4512.853027], [70.065903, 50502.5], [72.081421, 22471.560547], [75.173363, 4638.399902], [80.928223, 4573.380859], [92.554558, 11612.427734], [95.085777, 9123.175781], [97.07634, 10960.456055], [109.101463, 12481.967773], [112.087227, 31594.957031], [114.102768, 65637.734375], [116.070877, 41813.242188], [130.097168, 41801.15625], [133.064957, 39984.007812], [145.064835, 10703.02832], [147.079773, 6131.029297], [150.669952, 4815.852539], [158.092224, 66698.007812], [159.0802, 133990.609375], [195.498337, 4778.742188], [204.750763, 5766.392578], [224.317245, 5547.360352], [255.172699, 6260.099121], [272.196075, 5082.689941], [284.093872, 5867.760742], [326.248047, 28935.798828], [369.254242, 6265.800781], [370.235962, 78032.3125], [411.276154, 12119.973633], [429.225586, 7194.551758], [429.285461, 197902.484375]], "ms2_explained_intensity": 0.655}, {"metadata": {"COMPOUND_NAME": "Serine_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "360.217000", "EXACTMASS": "359.21", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CO)C(=O)O", "INCHI": "InChI=1S/C21H29NO4/c1-21-9-8-15-14-5-3-13(24)10-12(14)2-4-16(15)17(21)6-7-19(21)22-18(11-23)20(25)26/h3,5,10,15-19,22-24H,2,4,6-9,11H2,1H3,(H,25,26)/t15-,16-,17+,18?,19?,21+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426970", "EXTRACTSCAN": "1584", "SCANS": "473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "473", "FORMULA": "C21H29NO4", "INCHIAUX": "DSBJENZBPWHFBT-ROKPITBOSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-0902000000-23f79cad5ad36494c6e3"}, "peaks": [[67.054932, 8703.75], [72.571571, 4345.89209], [81.070427, 7762.683594], [85.866493, 3902.89624], [88.039673, 5927.968262], [91.177277, 4584.805664], [92.549316, 8335.93457], [93.500809, 4446.90332], [95.085869, 22704.335938], [105.069977, 5105.441895], [106.050247, 26511.992188], [107.049431, 5037.392578], [109.101471, 24861.513672], [115.054604, 4418.421875], [131.085526, 14938.100586], [133.064713, 119963.046875], [134.17009, 4658.059082], [136.468918, 4701.102051], [144.057159, 14119.785156], [145.064926, 29538.804688], [147.080048, 10147.560547], [157.065292, 6195.230957], [159.080276, 415762.125], [159.091019, 5619.739258], [169.076385, 5067.367188], [170.05954, 5075.780273], [173.096283, 10463.414062], [173.747742, 4063.076904], [186.899948, 5125.183105], [199.110855, 7062.650391], [209.381409, 4310.90332], [254.768936, 4944.166504], [255.173111, 32062.064453], [360.216003, 171654.84375]], "ms2_explained_intensity": 0.7585}, {"metadata": {"COMPOUND_NAME": "Threonine_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "374.233000", "EXACTMASS": "373.225", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C22H31NO4/c1-12(24)20(21(26)27)23-19-8-7-18-17-5-3-13-11-14(25)4-6-15(13)16(17)9-10-22(18,19)2/h4,6,11-12,16-20,23-25H,3,5,7-10H2,1-2H3,(H,26,27)/t12?,16-,17-,18+,19?,20?,22+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426971", "EXTRACTSCAN": "1585", "SCANS": "474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "474", "FORMULA": "C22H31NO4", "INCHIAUX": "BOBPNMLQSPFBAH-DJUUIIBASA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring1][S][N][C][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ab9-1902000000-b8ae2aa58d0d345e4111"}, "peaks": [[55.590519, 4489.552734], [67.055077, 4006.221924], [74.060593, 12951.574219], [78.736908, 4545.423828], [79.73175, 4212.726562], [81.070381, 4818.681641], [81.439087, 4405.446777], [92.554482, 14230.142578], [94.203033, 6132.01123], [95.085777, 14103.646484], [102.055313, 8305.126953], [109.101189, 22874.705078], [120.065842, 44987.742188], [128.855286, 4712.325195], [129.74527, 4138.350586], [131.049164, 7654.907715], [131.085571, 14830.552734], [133.064819, 118064.53125], [135.11702, 5397.90625], [144.056793, 7881.143555], [145.064774, 24967.478516], [147.080307, 11076.49707], [159.080338, 358610.28125], [169.077133, 5289.311035], [173.096298, 12910.677734], [199.111725, 9782.813477], [245.144363, 4741.284668], [255.173431, 34713.277344], [272.101807, 4661.710449], [307.051788, 4949.133301], [374.169189, 7506.077148], [374.180664, 9368.753906], [374.232391, 161115.5], [374.280762, 7326.003906]], "ms2_explained_intensity": 0.741}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_Estrone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "420.253000", "EXACTMASS": "419.246", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(Cc1ccccc1)C(=O)O", "INCHI": "InChI=1S/C27H33NO3/c1-27-14-13-21-20-10-8-19(29)16-18(20)7-9-22(21)23(27)11-12-25(27)28-24(26(30)31)15-17-5-3-2-4-6-17/h2-6,8,10,16,21-25,28-29H,7,9,11-15H2,1H3,(H,30,31)/t21-,22-,23+,24?,25?,27+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426972", "EXTRACTSCAN": "1586", "SCANS": "475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "475", "FORMULA": "C27H33NO3", "INCHIAUX": "FAIGOCFBALYCEB-QYEAVJPYSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-0900000000-c7b50b02793befa1dd76"}, "peaks": [[50.926159, 4131.916016], [57.560699, 4179.538574], [67.054817, 20007.027344], [69.070343, 6121.015137], [70.49794, 4272.365234], [81.070282, 15758.842773], [81.499382, 5353.899902], [91.05455, 8796.177734], [92.552528, 24181.958984], [95.086029, 42629.304688], [103.054443, 16251.080078], [105.070007, 13333.117188], [107.049507, 26632.572266], [109.101387, 71273.859375], [120.080887, 635348.9375], [121.064857, 9053.525391], [129.070236, 6422.679199], [131.048615, 28209.726562], [131.085526, 46737.132812], [133.064682, 396862.6875], [133.074921, 11607.983398], [135.116608, 20032.111328], [141.069595, 18629.419922], [144.056656, 47556.421875], [145.064377, 70933.40625], [147.080032, 33948.589844], [149.059464, 16571.382812], [157.06459, 8477.767578], [159.053131, 8051.290527], [159.080246, 1372532.625], [160.083664, 6124.759277], [161.095871, 15523.780273], [166.049606, 13977.270508], [166.086075, 582185.375], [169.076019, 24223.162109], [173.09552, 35957.222656], [174.05217, 5520.870605], [185.095673, 9886.703125], [199.111404, 15637.813477], [213.968689, 5114.876465], [235.291245, 6814.224121], [255.15332, 3807.541992], [255.173767, 210447.453125], [309.978058, 5122.527344], [381.260315, 5224.328125], [420.202759, 10223.996094], [420.253723, 136740.03125]], "ms2_explained_intensity": 0.9338}, {"metadata": {"COMPOUND_NAME": "Lysine_Estrone (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "401.280000", "EXACTMASS": "400.273", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CCCCN)C(=O)O", "INCHI": "InChI=1S/C24H36N2O3/c1-24-12-11-18-17-8-6-16(27)14-15(17)5-7-19(18)20(24)9-10-22(24)26-21(23(28)29)4-2-3-13-25/h6,8,14,18-22,26-27H,2-5,7,9-13,25H2,1H3,(H,28,29)/t18-,19-,20+,21?,22?,24+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426973", "EXTRACTSCAN": "1587", "SCANS": "476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "476", "INCHIAUX": "ZRGLJYZRVZEDEJ-CSMFZKAUSA-N", "FORMULA": "C24H36N2O3", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0pc0-2900300000-c09a956230668b5068ce"}, "peaks": [[56.922859, 4402.148926], [67.054863, 9083.844727], [67.483231, 4001.312256], [76.425743, 4866.573242], [79.513268, 4669.101562], [84.076553, 6753.838379], [84.08139, 132315.078125], [90.735268, 4567.070312], [92.550369, 25076.107422], [95.085693, 17198.669922], [105.069771, 5470.884766], [107.049583, 5923.147949], [109.101463, 22441.931641], [112.074699, 5340.080566], [117.320541, 4900.893066], [129.102356, 10786.299805], [130.086151, 93270.9375], [131.085556, 14809.871094], [133.064667, 140129.328125], [135.116898, 6546.226074], [139.409058, 4729.588379], [144.057007, 13348.225586], [145.064575, 23434.310547], [147.080627, 13409.746094], [147.11264, 18650.255859], [152.503769, 4942.232422], [154.080841, 5358.464844], [159.080307, 414456.65625], [161.095001, 5569.20459], [167.305618, 5219.904297], [169.07634, 5618.995605], [173.095932, 16998.580078], [190.906815, 4667.112793], [199.111862, 9121.445312], [217.06456, 12241.056641], [235.07431, 8971.844727], [255.174179, 35598.542969], [272.200836, 16043.888672], [290.567627, 5191.849609], [292.572937, 5254.837891], [355.941589, 4762.865234], [383.269012, 33859.265625], [384.252441, 33560.199219], [401.224335, 8252.009766], [401.279236, 298020.375], [401.333405, 9126.9375]], "ms2_explained_intensity": 0.7305}, {"metadata": {"COMPOUND_NAME": "Valine_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "372.252000", "EXACTMASS": "371.246", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C23H33NO3/c1-13(2)21(22(26)27)24-20-9-8-19-18-6-4-14-12-15(25)5-7-16(14)17(18)10-11-23(19,20)3/h5,7,12-13,17-21,24-25H,4,6,8-11H2,1-3H3,(H,26,27)/t17-,18-,19+,20?,21?,23+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426974", "EXTRACTSCAN": "1588", "SCANS": "477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "477", "FORMULA": "C23H33NO3", "INCHIAUX": "NTGFCUZGHCYIOQ-YWTHBNPNSA-N", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Ring1][S][N][C][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ab9-0904000000-092e57aeb26ce970bd40"}, "peaks": [[54.508339, 4026.766602], [62.408451, 4086.375488], [67.054932, 9052.921875], [67.498734, 4533.179688], [72.081352, 20423.873047], [81.07058, 6882.072754], [90.03759, 5388.422852], [92.551132, 19917.392578], [95.0858, 20609.259766], [100.887123, 4357.273926], [105.07, 5629.054688], [107.049423, 5930.162598], [109.10141, 41036.265625], [118.032227, 16322.288086], [118.086548, 36289.40625], [121.596573, 4686.749023], [122.170631, 4743.446777], [123.871147, 4501.271973], [131.085464, 14363.06543], [133.064789, 190271.28125], [133.074951, 8615.095703], [133.642487, 4667.116699], [135.116653, 6736.879395], [136.809326, 4372.950684], [144.056946, 10234.557617], [145.065125, 34732.835938], [147.0802, 20369.716797], [157.064651, 7087.97168], [159.080307, 644207.75], [160.083755, 5293.474609], [161.097015, 4840.540527], [165.494431, 4853.345703], [173.096008, 25552.550781], [199.111786, 7195.82959], [202.718216, 4489.275879], [213.125839, 6240.075195], [255.174103, 92863.195312], [258.003571, 5360.564941], [287.1922, 5055.946289], [311.510834, 6417.573242], [326.247498, 29946.490234], [341.652466, 5735.785156], [344.203613, 20000.949219], [367.176056, 5273.341797], [372.198639, 109268.023438], [372.252197, 361039.09375], [683.991516, 6198.639648]], "ms2_explained_intensity": 0.6586}, {"metadata": {"COMPOUND_NAME": "Ornithine_Estrone (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "387.264000", "EXACTMASS": "386.257", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CCCN)C(=O)O", "INCHI": "InChI=1S/C23H34N2O3/c1-23-11-10-17-16-7-5-15(26)13-14(16)4-6-18(17)19(23)8-9-21(23)25-20(22(27)28)3-2-12-24/h5,7,13,17-21,25-26H,2-4,6,8-12,24H2,1H3,(H,27,28)/t17-,18-,19+,20?,21?,23+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426975", "EXTRACTSCAN": "1589", "SCANS": "478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "478", "INCHIAUX": "YSESJCZBPAMFSS-YWTHBNPNSA-N", "FORMULA": "C23H34N2O3", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0avr-1917000000-db42f5ea5d1297a2a737"}, "peaks": [[56.050259, 16916.876953], [67.054871, 9524.738281], [69.070358, 6341.594238], [70.065857, 172590.171875], [81.070267, 8772.837891], [88.022041, 8063.915039], [90.037781, 73153.1875], [92.548866, 9051.513672], [92.554771, 12746.993164], [95.085983, 28915.726562], [98.523804, 4639.670898], [107.049477, 13871.988281], [109.101486, 50952.648438], [115.079193, 8961.405273], [115.086823, 128002.1875], [116.070808, 191923.859375], [116.079033, 8260.729492], [118.032143, 18482.673828], [119.03624, 5860.115234], [128.882309, 5135.392578], [131.085785, 16221.179688], [133.064667, 215223.484375], [135.116577, 12340.950195], [141.069992, 6010.661621], [144.057053, 13677.010742], [145.064682, 49702.199219], [147.080826, 23760.96875], [159.080261, 760636.0], [161.095474, 8051.711426], [173.096237, 26434.847656], [199.112091, 17971.316406], [205.046616, 22617.291016], [206.049805, 15624.875], [217.046967, 10197.425781], [233.042114, 15255.620117], [234.043365, 9905.027344], [235.058578, 5533.758301], [255.148041, 11440.423828], [255.173523, 103833.632812], [272.200409, 79478.625], [320.069, 5626.350586], [324.231537, 16685.929688], [351.344177, 5268.437012], [369.253082, 405653.21875], [370.198853, 6693.186523], [370.237, 392755.59375], [387.263519, 469592.90625], [680.807068, 5368.219727]], "ms2_explained_intensity": 0.7455}, {"metadata": {"COMPOUND_NAME": "glycylvaline_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "429.275000", "EXACTMASS": "428.268", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C25H36N2O4/c1-14(2)23(24(30)31)27-22(29)13-26-21-9-8-20-19-6-4-15-12-16(28)5-7-17(15)18(19)10-11-25(20,21)3/h5,7,12,14,18-21,23,26,28H,4,6,8-11,13H2,1-3H3,(H,27,29)(H,30,31)/t18-,19-,20+,21?,23+,25+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426976", "EXTRACTSCAN": "1590", "SCANS": "479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "479", "FORMULA": "C25H36N2O4", "INCHIAUX": "MMWMSYUPLSVMNQ-IAFBLHQNSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-057i-1920300000-df82ffc187264a2a4991"}, "peaks": [[52.47044, 3906.0625], [53.04496, 3789.784668], [53.108799, 3734.374268], [54.09079, 4015.741699], [60.746578, 4549.605469], [67.119843, 3902.95874], [72.081497, 15554.03125], [82.315613, 5474.684082], [92.551147, 22658.117188], [95.085876, 7182.621094], [103.846367, 5483.241211], [109.101433, 11545.347656], [112.512077, 4643.155762], [118.086548, 17143.158203], [129.102112, 47403.898438], [131.08577, 8054.108398], [133.06488, 67087.242188], [137.340729, 4695.158691], [144.056763, 8561.911133], [145.064987, 17465.134766], [146.689682, 5586.546387], [147.080185, 9815.53418], [157.097122, 7076.193848], [159.067352, 10759.351562], [159.080322, 189094.921875], [173.09613, 5557.350586], [175.107346, 36507.726562], [253.160156, 5448.485352], [255.174179, 15995.597656], [284.200806, 89165.5625], [366.79892, 6828.927246], [429.274292, 153451.8125]], "ms2_explained_intensity": 0.6905}, {"metadata": {"COMPOUND_NAME": "Aspartic acid_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "388.212000", "EXACTMASS": "387.205", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CC(=O)O)C(=O)O", "INCHI": "InChI=1S/C22H29NO5/c1-22-9-8-15-14-5-3-13(24)10-12(14)2-4-16(15)17(22)6-7-19(22)23-18(21(27)28)11-20(25)26/h3,5,10,15-19,23-24H,2,4,6-9,11H2,1H3,(H,25,26)(H,27,28)/t15-,16-,17+,18?,19?,22+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426977", "EXTRACTSCAN": "1591", "SCANS": "480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "480", "FORMULA": "C22H29NO5", "INCHIAUX": "MKPQLVBEHCXIRC-WZYBYCPCSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-0902000000-0bbadcf2c1b2fdd9a7e6"}, "peaks": [[67.05484, 11890.194336], [69.070541, 4670.854004], [74.024277, 9888.293945], [81.070229, 6505.160156], [87.055908, 25131.664062], [88.039726, 18335.548828], [88.059547, 4692.195312], [92.55291, 20559.53125], [95.085991, 44755.144531], [96.794182, 4422.461914], [105.070312, 4646.193848], [107.049637, 9479.444336], [109.101334, 65290.476562], [110.104736, 10944.731445], [116.034691, 26563.884766], [116.932243, 4770.04834], [123.116867, 8331.503906], [131.085678, 18220.4375], [133.065231, 262436.4375], [134.044693, 77818.765625], [134.068314, 51444.417969], [135.117142, 6431.098633], [141.070114, 5855.819336], [144.057175, 12257.90625], [145.064743, 52251.574219], [146.068481, 10333.192383], [147.080032, 28813.794922], [148.083038, 5127.491699], [157.064957, 14474.836914], [159.080383, 866936.875], [160.083664, 207623.546875], [161.095901, 11480.53418], [173.095886, 25659.113281], [174.099411, 7685.313965], [185.096497, 5230.823242], [199.112137, 14982.201172], [213.127045, 6566.716797], [221.388565, 5634.632324], [232.966965, 4886.519531], [248.305283, 5787.540039], [254.160843, 6945.208984], [255.174271, 106677.304688], [256.177399, 52687.355469], [328.190125, 18309.748047], [329.193909, 127635.132812], [342.224823, 16169.275391], [373.672516, 6132.658203], [388.219635, 402831.875], [564.975769, 6052.105469], [627.901001, 5833.988281]], "ms2_explained_intensity": 0.6372}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_Estrone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "372.201000", "EXACTMASS": "371.192", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2N[C@H]1CCSC1=O", "INCHI": "InChI=1S/C22H29NO2S/c1-22-10-8-16-15-5-3-14(24)12-13(15)2-4-17(16)18(22)6-7-20(22)23-19-9-11-26-21(19)25/h3,5,12,16-20,23-24H,2,4,6-11H2,1H3/t16-,17-,18+,19+,20?,22+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426978", "EXTRACTSCAN": "1592", "SCANS": "481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "481", "FORMULA": "C22H29NO2S", "INCHIAUX": "LHORCKDEIDTWGL-MSBXIHAESA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C@H1][C][C][S][C][Ring1][Branch1][=O]", "SPLASH": "splash10-0ab9-0904000000-a19577fefd4fef2a4092"}, "peaks": [[67.054901, 17856.992188], [68.620262, 5181.659668], [69.070648, 8399.601562], [72.081573, 39989.253906], [75.896599, 5284.385254], [79.351486, 4122.400391], [80.280197, 4513.450684], [81.070374, 13893.507812], [90.037804, 25078.882812], [92.54879, 9246.103516], [92.554817, 10622.545898], [95.086082, 69490.078125], [105.070267, 8519.063477], [107.049591, 19441.123047], [109.101509, 104724.03125], [118.032227, 46643.511719], [118.086517, 76420.695312], [121.065193, 9421.359375], [123.116882, 6730.12207], [131.04953, 6966.757812], [131.085373, 32006.988281], [133.064789, 440054.15625], [134.068634, 6476.701172], [135.116806, 19066.578125], [141.069656, 13973.668945], [144.056686, 30511.189453], [145.064835, 100238.78125], [147.080551, 46714.722656], [157.064636, 14223.380859], [159.05336, 7722.455078], [159.080368, 1439796.875], [160.084167, 20706.771484], [161.096237, 11472.410156], [169.075989, 8685.457031], [173.096283, 42215.460938], [185.096207, 12136.21875], [195.970078, 7947.218262], [199.111435, 25824.439453], [213.12619, 7581.085449], [255.174042, 200837.875], [255.200684, 10900.743164], [326.247009, 56982.847656], [344.204407, 48397.710938], [372.15567, 6803.790527], [372.199097, 265444.09375], [372.252228, 811828.625], [372.303406, 8217.885742], [417.874634, 5765.345215], [721.20282, 6890.414062]], "ms2_explained_intensity": 0.6862}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_Estrone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "372.199000", "EXACTMASS": "371.192", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2N[C@H]1CCSC1=O", "INCHI": "InChI=1S/C22H29NO2S/c1-22-10-8-16-15-5-3-14(24)12-13(15)2-4-17(16)18(22)6-7-20(22)23-19-9-11-26-21(19)25/h3,5,12,16-20,23-24H,2,4,6-11H2,1H3/t16-,17-,18+,19+,20?,22+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426979", "EXTRACTSCAN": "1593", "SCANS": "482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "482", "FORMULA": "C22H29NO2S", "INCHIAUX": "LHORCKDEIDTWGL-MSBXIHAESA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C@H1][C][C][S][C][Ring1][Branch1][=O]", "SPLASH": "splash10-0a4i-1912000000-a7a85f3d2fa28931b4e1"}, "peaks": [[71.150749, 3994.386719], [86.096916, 6509.404297], [90.037727, 9693.786133], [92.550621, 22952.240234], [95.085938, 9858.873047], [109.101273, 14943.87207], [118.032242, 15114.795898], [120.399918, 4179.591797], [131.085266, 9952.241211], [133.064774, 79635.492188], [145.064865, 18798.724609], [147.080765, 7105.240723], [159.080307, 245063.046875], [173.096039, 10614.182617], [239.4039, 4755.124023], [241.157211, 7152.792969], [255.174652, 33376.351562], [276.557068, 4328.722656], [296.395538, 5204.991699], [325.93634, 4824.996582], [344.204712, 17528.822266], [372.198303, 58502.304688], [372.250854, 13079.750977]], "ms2_explained_intensity": 0.7994}, {"metadata": {"COMPOUND_NAME": "Tyrosine_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.249000", "EXACTMASS": "435.241", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(Cc1ccc(O)cc1)C(=O)O", "INCHI": "InChI=1S/C27H33NO4/c1-27-13-12-21-20-9-7-19(30)15-17(20)4-8-22(21)23(27)10-11-25(27)28-24(26(31)32)14-16-2-5-18(29)6-3-16/h2-3,5-7,9,15,21-25,28-30H,4,8,10-14H2,1H3,(H,31,32)/t21-,22-,23+,24?,25?,27+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426980", "EXTRACTSCAN": "1594", "SCANS": "483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "483", "FORMULA": "C27H33NO4", "INCHIAUX": "NURKJUHFCACFBC-QYEAVJPYSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a59-0900100000-514cdea8f343fdde87cf"}, "peaks": [[92.547951, 11476.84668], [92.554176, 17188.636719], [95.086143, 9669.15918], [107.049622, 5704.138672], [109.101593, 19306.197266], [119.049568, 7631.247559], [123.043991, 14795.250977], [131.085892, 9412.78125], [133.064713, 80423.71875], [136.075439, 39339.167969], [144.056763, 11871.973633], [145.06456, 13288.306641], [147.044388, 5592.890137], [147.079926, 8973.182617], [159.080261, 243244.328125], [165.054672, 46369.242188], [169.07666, 5596.873047], [173.096252, 7010.455078], [182.080917, 57756.507812], [224.47757, 5927.529785], [255.17421, 26765.869141], [263.849182, 5523.279785], [280.336975, 6048.010254], [298.872192, 4918.210938], [436.248383, 90855.070312], [452.457764, 5076.941406]], "ms2_explained_intensity": 0.7991}, {"metadata": {"COMPOUND_NAME": "Tryptophan_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "459.264000", "EXACTMASS": "458.257", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(Cc1c[nH]c2ccccc12)C(=O)O", "INCHI": "InChI=1S/C29H34N2O3/c1-29-13-12-22-20-9-7-19(32)14-17(20)6-8-23(22)24(29)10-11-27(29)31-26(28(33)34)15-18-16-30-25-5-3-2-4-21(18)25/h2-5,7,9,14,16,22-24,26-27,30-32H,6,8,10-13,15H2,1H3,(H,33,34)/t22-,23-,24+,26?,27?,29+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426981", "EXTRACTSCAN": "1595", "SCANS": "484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "484", "FORMULA": "C29H34N2O3", "INCHIAUX": "OMMAIYPXTYUGHQ-VMNCNIQKSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a59-0901000000-fdf69d7c5f708ac12752"}, "peaks": [[76.76609, 5027.768066], [92.551682, 23126.285156], [95.08622, 7210.470215], [109.101562, 9479.357422], [118.06517, 20368.410156], [132.080597, 96975.679688], [133.064529, 64667.234375], [144.081284, 10019.74707], [145.064743, 15391.316406], [146.059906, 67498.6875], [157.065109, 7029.850098], [159.080292, 175369.65625], [159.093399, 10942.638672], [170.059982, 9468.685547], [173.095291, 6639.181641], [188.070374, 88267.695312], [253.161377, 5460.147949], [255.174316, 30203.294922], [328.18988, 102374.398438], [338.379822, 5485.872559], [459.262726, 61584.328125]], "ms2_explained_intensity": 0.8643}, {"metadata": {"COMPOUND_NAME": "Histidine_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "410.244000", "EXACTMASS": "409.237", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(Cc1cnc[nH]1)C(=O)O", "INCHI": "InChI=1S/C24H31N3O3/c1-24-9-8-18-17-5-3-16(28)10-14(17)2-4-19(18)20(24)6-7-22(24)27-21(23(29)30)11-15-12-25-13-26-15/h3,5,10,12-13,18-22,27-28H,2,4,6-9,11H2,1H3,(H,25,26)(H,29,30)/t18-,19-,20+,21?,22?,24+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426982", "EXTRACTSCAN": "1596", "SCANS": "485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "485", "FORMULA": "C24H31N3O3", "INCHIAUX": "NSPFMSZYNQKLSA-CSMFZKAUSA-N", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-0902400000-a56f4fca3d8eb80f7f05"}, "peaks": [[52.44342, 4795.847656], [62.598301, 5531.172363], [63.78471, 5371.77002], [66.688293, 5889.545898], [67.054764, 21081.779297], [69.070412, 7596.416504], [72.731789, 4824.057129], [81.070259, 16036.217773], [82.05336, 6998.79248], [83.060928, 96424.898438], [88.2649, 6455.001953], [88.689392, 6115.396484], [92.552811, 23042.041016], [93.04496, 23102.445312], [93.467484, 5208.540039], [95.060806, 68998.171875], [95.085907, 55213.949219], [105.070137, 18261.361328], [107.049377, 17352.216797], [107.223244, 5256.760742], [107.861893, 5615.115723], [109.101433, 74680.085938], [110.071518, 699188.0625], [110.077728, 7062.828125], [110.079582, 5876.03418], [110.903862, 5018.42627], [111.24527, 5646.64209], [112.087112, 56823.019531], [114.409866, 5349.654785], [121.065063, 6094.664551], [122.688492, 5830.018555], [123.117027, 9388.530273], [131.049042, 10424.293945], [131.085388, 43136.875], [133.064697, 403069.8125], [135.11647, 19552.65625], [138.065872, 6154.334473], [139.050568, 5865.296387], [141.069626, 17293.796875], [144.056564, 42321.015625], [145.064636, 95224.53125], [147.080566, 35489.773438], [147.117188, 11308.958984], [150.101837, 7447.021973], [156.076599, 362219.90625], [157.064758, 23351.146484], [159.080215, 1159495.875], [161.095505, 13467.671875], [169.0755, 19958.052734], [173.096375, 38541.613281], [185.096054, 15726.205078], [199.11145, 17289.876953], [238.552719, 6249.797363], [255.173813, 36558.59375], [284.201935, 12677.016602], [364.237488, 915799.8125], [366.253662, 93329.421875], [410.243103, 1488481.875]], "ms2_explained_intensity": 0.7403}, {"metadata": {"COMPOUND_NAME": "Methionine_Estrone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.226000", "EXACTMASS": "403.218", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C23H33NO3S/c1-23-11-9-17-16-6-4-15(25)13-14(16)3-5-18(17)19(23)7-8-21(23)24-20(22(26)27)10-12-28-2/h4,6,13,17-21,24-25H,3,5,7-12H2,1-2H3,(H,26,27)/t17-,18-,19+,20+,21?,23+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426983", "EXTRACTSCAN": "1597", "SCANS": "486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "486", "FORMULA": "C23H33NO3S", "INCHIAUX": "VNZIPGYJEBOLLL-UDJPBAESSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring1][S][N][C][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0pb9-0900200000-0f6bea8411fa6f5e9b4b"}, "peaks": [[55.070839, 4170.473145], [56.050129, 4124.796875], [60.92849, 4385.604492], [62.597542, 4488.381348], [67.054916, 8844.993164], [81.070091, 4957.5], [85.858093, 4595.98291], [92.549522, 15646.636719], [92.555763, 9498.973633], [95.085869, 21890.205078], [104.052994, 20360.201172], [109.101463, 22113.546875], [131.085648, 16660.236328], [133.03183, 49727.785156], [133.064789, 154261.1875], [141.070099, 12710.477539], [144.056625, 12322.374023], [145.064835, 37198.96875], [147.080399, 13281.772461], [150.058289, 62813.097656], [159.080276, 464546.25], [160.083649, 5145.922363], [161.095825, 8843.066406], [169.076279, 7940.407227], [173.0961, 16216.855469], [181.811157, 5545.458008], [185.095993, 6799.621582], [199.111847, 7544.26709], [217.048141, 4789.210938], [255.174164, 36518.210938], [358.219818, 10411.321289], [386.472534, 6156.776367], [386.662079, 5445.634766], [404.224823, 245439.015625], [404.278778, 11824.928711], [406.106171, 5062.227051]], "ms2_explained_intensity": 0.735}, {"metadata": {"COMPOUND_NAME": "Methionine_Estrone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.226000", "EXACTMASS": "403.218", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C23H33NO3S/c1-23-11-9-17-16-6-4-15(25)13-14(16)3-5-18(17)19(23)7-8-21(23)24-20(22(26)27)10-12-28-2/h4,6,13,17-21,24-25H,3,5,7-12H2,1-2H3,(H,26,27)/t17-,18-,19+,20+,21?,23+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426984", "EXTRACTSCAN": "1598", "SCANS": "487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "487", "FORMULA": "C23H33NO3S", "INCHIAUX": "VNZIPGYJEBOLLL-UDJPBAESSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring1][S][N][C][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0pb9-1900200000-965e7825bd6f8572b993"}, "peaks": [[51.61544, 4188.23877], [57.251869, 4010.677979], [64.568077, 4329.869629], [67.054787, 9994.287109], [69.07058, 5156.736328], [75.932266, 5565.107422], [78.759567, 4095.487061], [81.07029, 4584.301758], [83.99649, 5115.583984], [90.037857, 15278.90332], [92.552559, 21620.974609], [95.08596, 25472.087891], [105.070122, 7882.267578], [107.049263, 7570.05957], [109.101418, 30509.339844], [117.070007, 7337.702148], [118.526001, 5561.652832], [131.085754, 11239.495117], [132.047852, 8406.401367], [133.064697, 141478.46875], [135.117111, 7628.710938], [141.069489, 10595.629883], [144.056656, 16651.994141], [145.064774, 32078.613281], [147.080002, 10859.902344], [150.058334, 40798.96875], [159.069687, 6150.183594], [159.0802, 423964.90625], [161.096024, 6424.471191], [166.83638, 4689.354004], [169.074997, 6491.037109], [173.095657, 10843.451172], [177.425339, 5451.572754], [245.689957, 5839.442871], [255.174011, 33572.328125], [335.100555, 5967.890625], [344.204468, 11017.835938], [395.797913, 5028.329102], [404.224945, 263239.75]], "ms2_explained_intensity": 0.7219}, {"metadata": {"COMPOUND_NAME": "Isoleucine_Estrone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "386.268000", "EXACTMASS": "385.262", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C24H35NO3/c1-4-14(2)22(23(27)28)25-21-10-9-20-19-7-5-15-13-16(26)6-8-17(15)18(19)11-12-24(20,21)3/h6,8,13-14,18-22,25-26H,4-5,7,9-12H2,1-3H3,(H,27,28)/t14-,18+,19+,20-,21?,22-,24-/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426985", "EXTRACTSCAN": "1599", "SCANS": "488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "488", "FORMULA": "C24H35NO3", "INCHIAUX": "QKNLDZIWGWWMGN-WAIYWMHNSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][S][N][C][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4r-1903000000-b744df1680125ea840b2"}, "peaks": [[55.313499, 4348.907227], [67.054817, 8834.381836], [67.615646, 4807.388184], [69.070587, 9393.007812], [73.131699, 4057.348877], [77.120522, 4664.817383], [81.070396, 13408.560547], [86.096916, 57616.660156], [92.445198, 4511.062012], [92.549393, 13278.232422], [93.956337, 5712.20459], [95.086029, 30680.933594], [105.069832, 5774.327637], [107.049309, 13506.546875], [109.101288, 54690.421875], [116.149384, 4460.864746], [131.048599, 4953.528809], [131.085464, 24459.550781], [132.101883, 54499.332031], [133.064728, 252808.84375], [133.07486, 11150.305664], [135.116318, 9059.741211], [141.070038, 8888.604492], [144.056839, 20290.769531], [145.064407, 50745.507812], [147.080078, 22981.785156], [149.133148, 4962.128418], [157.064438, 9332.177734], [159.080276, 704216.125], [161.096115, 11585.791992], [169.075821, 10139.285156], [173.096146, 24980.931641], [185.09552, 6987.80957], [199.111023, 10488.291992], [210.087173, 4916.268066], [211.366196, 5329.228027], [255.174347, 55619.898438], [262.484222, 5356.618652], [340.263123, 36060.757812], [363.833435, 5403.053711], [386.268219, 422569.40625], [386.320068, 11215.163086]], "ms2_explained_intensity": 0.7381}, {"metadata": {"COMPOUND_NAME": "Arginine_Estrone (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "429.285000", "EXACTMASS": "428.279", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(=N)NCCCC(N)C(=O)O", "INCHI": "InChI=1S/C24H36N4O3/c1-24-11-10-17-16-7-5-15(29)13-14(16)4-6-18(17)19(24)8-9-21(24)28-23(26)27-12-2-3-20(25)22(30)31/h5,7,13,17-21,29H,2-4,6,8-12,25H2,1H3,(H,30,31)(H3,26,27,28)/t17-,18-,19+,20?,21?,24+/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "Estrone_A3_B1.mzML:scan:1075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426986", "EXTRACTSCAN": "1600", "SCANS": "489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "489", "INCHIAUX": "DNAWWJRMXBZRRG-OCOLEAPFSA-N", "FORMULA": "C24H36N4O3", "SELFIES": "[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0adi-3902400000-eb817c65f5489e8b84bd"}, "peaks": [[54.870289, 4723.059082], [55.201061, 4143.371094], [56.820301, 4380.91748], [60.056412, 9074.524414], [62.31184, 3896.065918], [62.503071, 3873.785645], [62.527061, 3843.338623], [62.595901, 4599.891602], [64.342812, 3836.116455], [64.441032, 4556.074219], [70.062813, 4512.853027], [70.065903, 50502.5], [72.081421, 22471.560547], [75.173363, 4638.399902], [80.928223, 4573.380859], [92.554558, 11612.427734], [95.085777, 9123.175781], [97.07634, 10960.456055], [109.101463, 12481.967773], [112.087227, 31594.957031], [114.102768, 65637.734375], [116.070877, 41813.242188], [130.097168, 41801.15625], [133.064957, 39984.007812], [145.064835, 10703.02832], [147.079773, 6131.029297], [150.669952, 4815.852539], [158.092224, 66698.007812], [159.0802, 133990.609375], [195.498337, 4778.742188], [204.750763, 5766.392578], [224.317245, 5547.360352], [255.172699, 6260.099121], [272.196075, 5082.689941], [284.093872, 5867.760742], [326.248047, 28935.798828], [369.254242, 6265.800781], [370.235962, 78032.3125], [411.276154, 12119.973633], [429.225586, 7194.551758], [429.285461, 197902.484375]], "ms2_explained_intensity": 0.655}, {"metadata": {"COMPOUND_NAME": "5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "454.293000", "EXACTMASS": "453.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H39NO4/c1-16(30)21-7-8-22-20-6-5-18-15-19(29-24-14-17(26(32)33)4-9-25(24)31)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,18-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t18?,19?,20-,21+,22-,23-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426987", "EXTRACTSCAN": "1601", "SCANS": "490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "490", "INCHIAUX": "BMKHWXNBXUSABY-GGMZMQMXSA-N", "FORMULA": "C28H39NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001i-1940000000-444fdff1e51f4041c8aa"}, "peaks": [[67.053429, 60727.570312], [67.057297, 31376.283203], [68.348106, 9361.652344], [69.069252, 30502.230469], [79.053192, 95894.882812], [81.068748, 435499.8125], [81.07412, 109064.578125], [81.076988, 16854.050781], [82.07267, 17096.884766], [83.084351, 53036.769531], [85.869324, 11744.484375], [90.03627, 27557.636719], [90.203102, 10531.389648], [91.052933, 99356.695312], [92.031532, 43413.539062], [92.551201, 67192.117188], [93.068573, 265461.9375], [93.074989, 46027.445312], [94.072533, 18589.173828], [95.084213, 478473.4375], [95.090958, 77479.46875], [96.087959, 26980.416016], [97.099792, 61548.917969], [98.836983, 10734.318359], [100.020378, 14369.352539], [102.016853, 15427.227539], [105.068367, 398488.34375], [105.076157, 48701.109375], [106.07196, 12281.802734], [106.99926, 10884.375977], [107.083931, 451243.84375], [107.092003, 51320.574219], [108.087753, 14663.43457], [109.063667, 17903.783203], [109.099564, 347259.96875], [109.107773, 45454.28125], [110.103043, 34955.011719], [110.588707, 10010.456055], [111.115623, 22062.861328], [117.068207, 94756.171875], [119.083763, 489395.59375], [119.093048, 44245.792969], [120.027, 18116.494141], [121.099373, 536887.0], [121.108948, 44074.097656], [122.102859, 29710.183594], [122.25901, 12183.964844], [123.079498, 18693.703125], [123.115021, 215191.34375], [123.124802, 21113.992188], [124.11869, 18625.613281], [129.067993, 41316.238281], [129.07637, 11429.391602], [131.083633, 336047.21875], [131.094116, 18538.820312], [132.046417, 26028.189453], [133.030624, 18402.433594], [133.04985, 15453.517578], [133.099258, 901740.6875], [133.110291, 58141.574219], [133.115341, 21240.40625], [134.042419, 25134.863281], [134.102692, 12097.435547], [135.026489, 20207.802734], [135.114838, 425193.65625], [135.125946, 35272.011719], [136.038971, 143296.09375], [136.118729, 24315.285156], [137.094101, 37884.726562], [137.130569, 73741.820312], [143.085266, 96688.5], [144.092377, 13533.595703], [145.100998, 461068.90625], [147.116562, 854390.125], [147.127625, 36038.613281], [148.118927, 12316.339844], [149.096313, 76237.0], [149.132324, 683910.25], [149.143387, 31129.863281], [150.05838, 87395.171875], [150.13414, 47754.175781], [151.059433, 46413.449219], [151.111679, 142187.40625], [151.148407, 72719.304688], [152.053436, 155495.46875], [154.049545, 513556.96875], [157.100845, 178792.0625], [158.107849, 25402.017578], [159.116547, 1033535.0625], [159.128647, 45654.578125], [161.094986, 13970.47168], [161.132233, 655395.25], [162.134216, 24964.724609], [163.109985, 26841.083984], [163.147888, 499356.875], [164.150558, 26895.548828], [165.125626, 24860.722656], [165.163681, 64311.96875], [166.671402, 11303.314453], [171.116608, 144481.8125], [172.12291, 13047.953125], [173.132172, 1030318.0625], [175.147797, 552573.5], [176.149338, 43969.511719], [177.126678, 23637.068359], [177.164429, 117096.820312], [178.165909, 13872.088867], [179.177673, 15488.417969], [180.063828, 49122.851562], [181.06723, 21072.201172], [183.116104, 23026.8125], [185.132248, 279619.0], [186.138336, 39191.945312], [187.004562, 11862.053711], [187.147903, 634346.8125], [189.148499, 13101.188477], [189.163406, 204934.21875], [190.165802, 31050.9375], [191.17894, 21694.628906], [198.139542, 12318.87793], [199.147751, 298736.0625], [200.155716, 142064.671875], [201.163391, 345634.65625], [203.179413, 298458.78125], [204.182144, 17088.640625], [211.146606, 13808.443359], [213.163269, 512027.59375], [214.170319, 34596.703125], [215.159409, 18051.884766], [215.179092, 305791.71875], [217.159073, 15199.418945], [217.193344, 48012.484375], [219.173599, 16524.994141], [225.163086, 12857.50293], [227.178864, 737768.4375], [228.186066, 16140.845703], [229.19371, 23724.4375], [231.173111, 19719.072266], [241.195084, 101296.28125], [243.209793, 27507.367188], [254.202576, 18082.767578], [255.210114, 81757.742188], [257.225189, 86027.09375], [259.241272, 23808.591797], [273.255707, 17650.238281], [283.241364, 4337367.5], [283.306305, 33592.578125], [285.256927, 133249.90625], [286.261047, 48129.347656], [287.263672, 63952.957031], [301.251984, 318165.15625], [394.301331, 13487.116211], [454.321289, 1561389.0], [719.236328, 14088.46875], [910.803345, 13006.550781]], "ms2_explained_intensity": 0.6377}, {"metadata": {"COMPOUND_NAME": "5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "454.294000", "EXACTMASS": "453.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H39NO4/c1-16(30)21-7-8-22-20-6-5-18-15-19(29-24-14-17(26(32)33)4-9-25(24)31)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,18-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t18?,19?,20-,21+,22-,23-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426988", "EXTRACTSCAN": "1602", "SCANS": "491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "491", "INCHIAUX": "BMKHWXNBXUSABY-GGMZMQMXSA-N", "FORMULA": "C28H39NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001i-1940000000-ad7ad852248c956d9ac5"}, "peaks": [[67.054993, 162557.015625], [68.63459, 19173.099609], [69.070374, 42668.949219], [70.809624, 25955.300781], [79.051117, 25779.037109], [79.054832, 224628.65625], [81.06546, 28053.933594], [81.070412, 925093.4375], [83.086014, 87045.132812], [83.632683, 23173.398438], [91.054573, 245161.125], [92.549622, 93756.210938], [92.556053, 37549.21875], [93.070267, 557143.5], [95.049637, 30641.167969], [95.085907, 766360.6875], [95.092133, 25954.289062], [97.101402, 82254.28125], [101.970123, 19881.300781], [105.070107, 692996.5], [107.078323, 28147.207031], [107.085709, 709779.375], [108.044571, 84509.007812], [109.064957, 24745.90625], [109.101349, 699010.8125], [111.116547, 31290.976562], [117.069939, 206904.453125], [119.085602, 790597.3125], [119.094322, 25717.787109], [121.101143, 1064151.0], [123.080841, 29215.255859], [123.116814, 340397.53125], [123.623718, 22108.298828], [129.069595, 76259.953125], [131.085373, 531059.1875], [133.100983, 1370956.375], [135.116623, 691637.5], [136.039032, 413363.3125], [137.095459, 71618.382812], [137.132309, 152616.46875], [143.085388, 158616.5625], [144.09317, 63982.847656], [145.100983, 731222.625], [145.109573, 15037.009766], [147.116562, 1599884.125], [149.096176, 100028.710938], [149.132187, 1114967.375], [151.111404, 293209.09375], [151.14798, 70594.679688], [152.033875, 269772.28125], [154.049561, 1330991.0], [157.100876, 303709.84375], [159.116501, 1792639.625], [160.124863, 25753.714844], [161.096161, 30228.048828], [161.132095, 1225095.875], [162.055176, 22253.103516], [163.111877, 46394.601562], [163.147766, 923037.9375], [165.127411, 48951.617188], [165.163437, 82103.421875], [171.116501, 208710.515625], [173.132126, 1740794.5], [175.147705, 764441.5], [177.127319, 76367.960938], [177.163498, 213008.546875], [179.142044, 33939.792969], [180.065155, 127538.078125], [181.068878, 62378.59375], [183.115265, 22838.121094], [185.116165, 23143.523438], [185.132156, 394700.96875], [187.147797, 1088442.0], [189.163406, 358628.0625], [191.142105, 24300.041016], [191.179657, 31869.517578], [198.139862, 32006.785156], [199.147797, 432399.96875], [200.155945, 178052.703125], [201.163437, 672037.125], [203.179047, 450145.21875], [205.158386, 28596.150391], [207.693451, 22829.369141], [213.163315, 964414.75], [213.183838, 43314.214844], [214.170258, 51886.929688], [215.178894, 296649.28125], [217.194366, 94661.054688], [219.174088, 28606.253906], [227.156555, 30395.941406], [227.178879, 737943.8125], [228.186935, 27028.566406], [231.174072, 36694.949219], [231.209396, 21675.310547], [239.178009, 34096.9375], [241.193497, 123440.632812], [243.209015, 63352.105469], [254.20224, 61937.878906], [255.210052, 157581.53125], [257.225891, 157411.078125], [259.241821, 33752.828125], [268.218689, 33219.898438], [273.258087, 30465.044922], [281.92868, 22508.673828], [283.241272, 6814086.5], [285.257568, 124546.3125], [301.251984, 528393.375], [354.387939, 24770.486328], [444.528381, 23915.123047], [454.293304, 2018156.125], [634.761719, 25651.470703]], "ms2_explained_intensity": 0.9336}, {"metadata": {"COMPOUND_NAME": "5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "454.294000", "EXACTMASS": "453.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H39NO4/c1-16(30)21-7-8-22-20-6-5-18-15-19(29-24-14-17(26(32)33)4-9-25(24)31)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,18-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t18?,19?,20-,21+,22-,23-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426989", "EXTRACTSCAN": "1603", "SCANS": "492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "492", "INCHIAUX": "BMKHWXNBXUSABY-GGMZMQMXSA-N", "FORMULA": "C28H39NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001i-1940000000-a9eab7a124805624c4bf"}, "peaks": [[66.654663, 13344.761719], [67.055038, 49427.109375], [68.639236, 14313.901367], [69.070663, 35342.53125], [79.05481, 94100.765625], [81.070427, 423180.375], [83.086037, 34070.742188], [91.05471, 133815.328125], [92.551872, 71308.117188], [93.070297, 280852.84375], [95.085892, 355819.0], [97.101624, 40307.945312], [105.070152, 360540.1875], [105.077019, 28228.039062], [107.085777, 335858.78125], [108.044548, 21585.785156], [109.101357, 309361.90625], [111.117416, 21135.335938], [113.367249, 16567.478516], [117.069817, 92605.5625], [119.085564, 384878.90625], [121.093849, 9870.113281], [121.101189, 497600.375], [123.079964, 16405.296875], [123.116837, 144476.6875], [126.246071, 13931.107422], [129.070389, 45947.210938], [131.085342, 294980.90625], [131.095047, 22700.503906], [133.100967, 751155.5], [133.111038, 30563.658203], [135.116562, 301982.28125], [136.038925, 192051.734375], [137.096008, 35304.253906], [137.132324, 65481.195312], [143.085327, 99616.046875], [144.093323, 31548.931641], [145.10083, 371072.5625], [145.11145, 29280.892578], [147.116486, 781983.1875], [147.128357, 24884.349609], [149.09642, 56095.261719], [149.132233, 506898.3125], [151.111511, 138085.5625], [151.148483, 32975.964844], [152.034302, 30347.529297], [154.049561, 491246.4375], [157.101181, 135282.171875], [159.102997, 31375.501953], [159.116547, 876286.125], [161.094116, 19092.701172], [161.118607, 25217.980469], [161.132141, 606001.6875], [162.054993, 38019.339844], [163.058472, 19648.380859], [163.11171, 29762.621094], [163.147812, 466102.1875], [163.161636, 24989.820312], [165.127502, 19992.439453], [165.163712, 66560.359375], [171.11644, 97649.195312], [173.132202, 774160.125], [175.147858, 338529.78125], [177.128662, 22832.478516], [177.163361, 77862.789062], [180.064896, 116199.742188], [181.068893, 57702.238281], [185.131866, 205197.640625], [186.140381, 27330.097656], [187.147736, 492977.40625], [189.162994, 158850.40625], [191.142532, 20703.855469], [191.179352, 17759.341797], [199.147644, 214772.390625], [200.155136, 79441.617188], [201.163208, 229583.796875], [203.178986, 190977.34375], [211.147141, 19983.304688], [212.049072, 17879.701172], [213.163239, 489761.5625], [214.170074, 22357.095703], [215.178772, 136650.984375], [217.194748, 47248.800781], [227.178894, 373679.34375], [231.176727, 17757.498047], [235.776703, 16034.479492], [241.192657, 75929.726562], [243.210312, 23032.802734], [254.200851, 19384.333984], [255.209198, 84695.445312], [257.225342, 63362.101562], [259.241882, 17467.716797], [283.241272, 3469106.5], [285.257507, 57714.585938], [301.251648, 246708.125], [344.050598, 18642.414062], [376.108978, 17565.816406], [454.292206, 740089.3125], [718.085571, 19287.550781]], "ms2_explained_intensity": 0.9377}, {"metadata": {"COMPOUND_NAME": "Asparagine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.305000", "EXACTMASS": "432.299", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H40N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-15,17-21,27H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,17-,18+,19-,20-,21?,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426990", "EXTRACTSCAN": "1604", "SCANS": "493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "493", "INCHIAUX": "ODEBQLKQCRNWMN-CYEJEZAISA-N", "FORMULA": "C25H40N2O4", "SELFIES": "[C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1930300000-a61e062144003ed808a2"}, "peaks": [[63.034889, 4693.397461], [68.403053, 4732.530273], [71.002983, 4851.584961], [71.627007, 5112.367188], [74.024246, 10579.288086], [79.054733, 12138.107422], [81.07045, 73636.09375], [85.594017, 4774.690918], [87.055817, 43344.683594], [88.03981, 5941.892578], [91.054573, 17233.556641], [92.54982, 17010.904297], [93.070229, 37136.140625], [95.085823, 55842.167969], [102.055107, 12558.774414], [105.070053, 59944.941406], [107.08564, 42468.65625], [109.101181, 41851.199219], [116.03389, 15300.928711], [117.070007, 6060.312012], [119.085617, 50257.230469], [121.10128, 50460.644531], [123.116631, 18799.583984], [131.085556, 40811.820312], [133.060577, 397152.34375], [133.101013, 101261.679688], [135.11676, 30893.623047], [143.084641, 12312.975586], [144.092743, 6414.112793], [145.101089, 47609.980469], [147.116577, 102177.984375], [147.127228, 3446.765137], [148.075974, 18104.939453], [149.132355, 74065.351562], [157.100998, 21180.261719], [158.954224, 5769.371094], [159.075882, 9304.972656], [159.116653, 112219.445312], [161.132263, 78630.671875], [162.054413, 10417.493164], [163.148026, 38597.585938], [165.164642, 5747.576172], [171.08017, 22371.541016], [171.11644, 16015.487305], [173.132202, 98947.976562], [175.147827, 44875.675781], [177.163864, 10477.297852], [185.132111, 21392.611328], [187.147598, 58903.132812], [189.16362, 19675.939453], [199.147858, 33381.949219], [200.156067, 11845.327148], [201.163727, 30288.603516], [203.179474, 18876.546875], [204.064865, 13535.416016], [213.163315, 54918.652344], [215.179016, 22017.382812], [227.178665, 47320.046875], [241.194473, 8417.5625], [255.20993, 8017.039062], [283.208588, 7887.295898], [283.241333, 384369.34375], [301.25415, 7049.565918], [374.266205, 8221.453125], [433.211578, 10105.015625], [433.304871, 633763.5], [673.558838, 6474.849121], [719.216003, 8535.97168]], "ms2_explained_intensity": 0.7839}, {"metadata": {"COMPOUND_NAME": "Asparagine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "455.287000", "EXACTMASS": "432.299", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H40N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-15,17-21,27H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,17-,18+,19-,20-,21?,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426991", "EXTRACTSCAN": "1605", "SCANS": "494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "494", "INCHIAUX": "ODEBQLKQCRNWMN-CYEJEZAISA-N", "FORMULA": "C25H40N2O4", "SELFIES": "[C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-0304900000-b91e7d1f27d6d15cfa64"}, "peaks": [[92.550987, 31603.066406], [109.793327, 5364.162598], [112.949577, 5012.266602], [116.539917, 5752.539062], [120.988968, 6124.635254], [121.075897, 5634.28125], [122.300926, 5404.256836], [130.761658, 5133.449219], [138.005386, 11535.071289], [138.015884, 177255.625], [147.116043, 9102.757812], [155.042297, 107716.304688], [159.116714, 9033.712891], [352.259735, 133119.1875], [370.272369, 15689.899414], [396.249725, 288924.5625], [396.302185, 10947.830078], [411.295776, 15430.900391], [420.250702, 10948.332031], [437.278229, 6842.944336], [454.085052, 5551.566406], [455.286438, 947436.375], [719.179565, 6882.910645], [759.591919, 6207.193359], [879.397461, 6204.862305]], "ms2_explained_intensity": 0.4336}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.330000", "EXACTMASS": "465.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO3/c1-19(32)24-11-12-25-23-10-9-21-18-22(13-15-29(21,2)26(23)14-16-30(24,25)3)31-27(28(33)34)17-20-7-5-4-6-8-20/h4-8,21-27,31H,9-18H2,1-3H3,(H,33,34)/t21?,22?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426992", "EXTRACTSCAN": "1606", "SCANS": "495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "495", "INCHIAUX": "GXZOOAHBVRMESP-YAFKUUJSSA-N", "FORMULA": "C30H43NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00si-1920000000-7115ca04cb95586e23ff"}, "peaks": [[51.814201, 6309.757324], [56.815441, 5045.864746], [67.054741, 11404.203125], [79.054802, 11796.242188], [81.070358, 57708.65625], [89.730087, 5397.091797], [91.054451, 18928.667969], [92.553017, 27064.154297], [93.070389, 34505.820312], [95.086113, 37136.820312], [105.070129, 60590.550781], [107.085907, 39399.523438], [109.101372, 42115.621094], [109.950699, 5312.961426], [111.71701, 5207.740723], [117.069733, 15684.992188], [119.085579, 49460.414062], [120.080841, 119650.828125], [121.101341, 47322.457031], [123.116737, 11373.345703], [131.085236, 40148.308594], [133.101028, 60695.550781], [135.116455, 29742.945312], [143.085678, 12107.525391], [144.092484, 8433.520508], [145.101105, 50795.375], [147.116623, 65092.175781], [149.132538, 34383.878906], [151.111938, 7575.063965], [152.27066, 6582.866699], [157.100922, 20225.9375], [159.116592, 72029.992188], [160.81041, 5211.85791], [161.132156, 45213.453125], [163.147522, 29692.330078], [166.049438, 24242.613281], [166.085846, 131512.1875], [171.116364, 15054.420898], [173.132126, 71747.125], [175.147781, 31494.167969], [177.162445, 8612.080078], [185.132065, 20043.949219], [187.148346, 34743.050781], [189.16391, 12082.077148], [199.147842, 23561.6875], [200.156036, 8730.736328], [201.16333, 20191.308594], [203.179169, 17330.917969], [213.16304, 37216.960938], [215.178711, 24586.986328], [217.194763, 9153.989258], [217.850388, 5259.90332], [227.178238, 28325.757812], [241.194595, 6436.616699], [255.210144, 6351.370117], [259.049561, 5865.112305], [283.241241, 192016.171875], [284.192596, 11205.670898], [301.253174, 6849.840332], [448.283569, 13950.838867], [466.336792, 104740.335938]], "ms2_explained_intensity": 0.902}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.330000", "EXACTMASS": "465.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO3/c1-19(32)24-11-12-25-23-10-9-21-18-22(13-15-29(21,2)26(23)14-16-30(24,25)3)31-27(28(33)34)17-20-7-5-4-6-8-20/h4-8,21-27,31H,9-18H2,1-3H3,(H,33,34)/t21?,22?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426993", "EXTRACTSCAN": "1607", "SCANS": "496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "496", "INCHIAUX": "GXZOOAHBVRMESP-YAFKUUJSSA-N", "FORMULA": "C30H43NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00si-1920000000-f62047629bb215736135"}, "peaks": [[51.814461, 37385.203125], [55.054909, 32405.628906], [58.564919, 10290.912109], [61.743801, 9730.691406], [67.054802, 40936.507812], [67.512466, 10402.457031], [69.070473, 37135.691406], [70.034714, 11571.291992], [79.054764, 75030.664062], [81.070427, 316680.34375], [81.075371, 14803.907227], [83.086014, 32641.597656], [91.054611, 102337.359375], [92.548607, 53342.300781], [92.555183, 35360.6875], [93.070236, 188870.546875], [95.085899, 230131.984375], [97.101357, 32678.068359], [98.028297, 10696.294922], [103.054413, 22038.697266], [105.070099, 261654.78125], [105.3974, 14486.214844], [105.533127, 11669.264648], [107.08567, 258804.359375], [109.101433, 174394.125], [117.069771, 67033.5625], [119.085579, 305793.0], [120.080841, 711302.375], [120.087967, 14084.116211], [121.101143, 245610.5625], [122.682648, 11720.128906], [123.116592, 89473.3125], [125.671272, 12061.716797], [129.069672, 24840.888672], [131.048996, 29053.136719], [131.085403, 214211.15625], [133.101028, 422397.53125], [135.116684, 184473.765625], [135.126251, 19892.943359], [137.096054, 18152.914062], [137.132675, 34763.355469], [143.085464, 64077.683594], [145.100922, 268028.875], [145.111633, 22040.013672], [147.116501, 490545.4375], [149.059433, 36774.605469], [149.0961, 49268.175781], [149.132339, 234601.078125], [151.111511, 47732.585938], [151.147659, 31309.087891], [153.202133, 14706.099609], [155.266235, 11222.776367], [157.100952, 126587.164062], [158.108444, 15878.155273], [159.10321, 20906.226562], [159.116547, 539343.0], [161.132065, 277813.125], [162.800537, 12552.679688], [163.111923, 21143.958984], [163.147675, 220458.109375], [165.163788, 24581.570312], [165.472412, 11736.802734], [166.071426, 28101.464844], [166.0746, 16958.714844], [166.085938, 978774.5625], [166.100372, 24697.126953], [171.116623, 81555.695312], [173.132095, 466292.625], [175.147873, 194321.375], [177.128647, 14535.458984], [177.163467, 42796.785156], [184.696075, 12925.476562], [185.132462, 143507.25], [185.148468, 16941.640625], [186.140091, 29067.287109], [187.147873, 305840.65625], [189.163361, 72855.9375], [191.179001, 21416.832031], [197.132294, 14637.580078], [199.14772, 140488.46875], [199.165176, 16904.412109], [200.155136, 69298.414062], [201.16333, 148300.890625], [203.178986, 103750.609375], [213.163025, 248715.046875], [214.16983, 19428.003906], [215.178497, 119432.25], [227.17894, 363365.4375], [228.186844, 15916.563477], [241.195023, 49408.765625], [243.20993, 13954.311523], [255.209381, 28287.8125], [257.226349, 21398.873047], [283.216583, 21514.041016], [283.241302, 1376292.75], [301.251007, 76865.632812], [466.32962, 879009.75]], "ms2_explained_intensity": 0.8971}, {"metadata": {"COMPOUND_NAME": "Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.284000", "EXACTMASS": "375.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H37NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-15,17-20,24H,4-13H2,1-3H3,(H,26,27)/t14?,15?,17-,18+,19-,20-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426994", "EXTRACTSCAN": "1608", "SCANS": "497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "497", "INCHIAUX": "HVBBVUNGJBQPNI-KLPYKARLSA-N", "FORMULA": "C23H37NO3", "SELFIES": "[C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1931000000-ce59b4d4e50f05ada0a2"}, "peaks": [[50.200661, 9044.801758], [54.906818, 9227.992188], [55.055, 16285.219727], [67.054764, 32060.294922], [69.07061, 15818.041016], [73.677658, 10142.391602], [76.039757, 41545.1875], [79.054909, 57634.320312], [81.07045, 184940.546875], [91.054703, 63318.699219], [92.550232, 50881.679688], [93.070267, 115977.304688], [95.085861, 153979.859375], [97.101334, 27603.103516], [105.070107, 194556.1875], [107.085777, 161730.46875], [107.692162, 9842.608398], [109.101311, 144632.8125], [117.069778, 38362.675781], [119.085617, 164607.28125], [121.10112, 223387.3125], [121.666779, 10967.625977], [123.116989, 67709.765625], [129.070251, 12345.737305], [131.085342, 137034.421875], [132.460587, 11690.011719], [133.091263, 19349.144531], [133.101013, 339447.4375], [133.111038, 16900.042969], [135.116455, 105687.351562], [136.038803, 42715.875], [137.0952, 12936.075195], [137.132019, 31244.208984], [139.389999, 9300.393555], [143.085266, 41401.121094], [144.093323, 19129.833984], [145.100906, 168162.640625], [147.10759, 5828.662109], [147.11647, 345282.84375], [149.096405, 16043.599609], [149.132309, 195635.390625], [149.144012, 11392.110352], [151.111038, 52662.808594], [154.04953, 11441.145508], [157.101181, 67197.960938], [159.116501, 398031.5], [161.132141, 247856.46875], [163.147552, 170442.5], [165.163727, 23526.933594], [171.11647, 54814.117188], [171.898514, 11374.771484], [173.132065, 356487.4375], [175.147842, 128622.671875], [177.163162, 23184.228516], [185.132263, 96147.390625], [186.140152, 20665.757812], [187.147583, 225085.703125], [189.163651, 52068.933594], [191.181503, 11737.820312], [199.147507, 99062.679688], [200.155426, 66079.6875], [201.163452, 116127.0], [203.17868, 96502.523438], [213.163116, 200419.609375], [215.178665, 58982.671875], [227.178894, 146975.640625], [241.194687, 43961.117188], [255.210373, 22244.378906], [257.223389, 17542.865234], [272.08783, 10896.349609], [283.241272, 1253140.75], [301.251678, 81357.359375], [351.011261, 11667.975586], [376.283386, 415358.03125], [377.663025, 11310.735352], [392.884308, 12782.870117], [399.844452, 11639.317383]], "ms2_explained_intensity": 0.9117}, {"metadata": {"COMPOUND_NAME": "Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.283000", "EXACTMASS": "375.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H37NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-15,17-20,24H,4-13H2,1-3H3,(H,26,27)/t14?,15?,17-,18+,19-,20-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426995", "EXTRACTSCAN": "1609", "SCANS": "498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "498", "INCHIAUX": "HVBBVUNGJBQPNI-KLPYKARLSA-N", "FORMULA": "C23H37NO3", "SELFIES": "[C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-2940000000-90883ea69cf79b902701"}, "peaks": [[50.07505, 3992.563965], [57.00679, 3644.904297], [62.42049, 4109.378906], [76.03997, 5275.119629], [78.13343, 3768.696777], [79.054932, 6951.285156], [81.070488, 37452.59375], [83.08609, 5521.774414], [91.054733, 8978.827148], [92.548401, 16315.479492], [92.554871, 18123.970703], [93.070282, 20614.814453], [95.085602, 24425.472656], [97.100853, 5584.640625], [101.07888, 4592.829102], [105.069847, 36629.808594], [107.085663, 25427.298828], [109.101433, 19819.279297], [117.069702, 10531.802734], [119.085609, 28407.160156], [121.101044, 23868.263672], [123.116821, 9735.011719], [131.085373, 23050.25], [133.100937, 43712.492188], [135.116486, 19734.271484], [140.594818, 4606.148926], [143.084412, 7607.318848], [145.10112, 24768.912109], [147.116745, 42198.242188], [147.833847, 4632.786621], [149.132202, 30265.65625], [157.100784, 11570.022461], [159.116684, 50201.136719], [161.132111, 21292.396484], [163.147461, 21630.148438], [173.132141, 41404.738281], [175.147949, 20879.847656], [180.975143, 5105.155273], [185.132156, 18267.894531], [187.147583, 29759.617188], [199.147598, 16103.71875], [200.15625, 8679.394531], [201.163239, 15377.615234], [203.180283, 10732.204102], [208.854172, 5054.914062], [213.16272, 23172.019531], [215.178894, 27296.623047], [217.193985, 6696.474609], [227.178619, 32776.84375], [283.241302, 176086.84375], [301.253204, 8042.962402], [376.284851, 43462.964844]], "ms2_explained_intensity": 0.895}, {"metadata": {"COMPOUND_NAME": "Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.284000", "EXACTMASS": "375.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H37NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-15,17-20,24H,4-13H2,1-3H3,(H,26,27)/t14?,15?,17-,18+,19-,20-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426996", "EXTRACTSCAN": "1610", "SCANS": "499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "499", "INCHIAUX": "HVBBVUNGJBQPNI-KLPYKARLSA-N", "FORMULA": "C23H37NO3", "SELFIES": "[C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1529000000-aa66e3054fc970b9d4ee"}, "peaks": [[52.766369, 4075.405273], [60.28923, 4667.255859], [62.06065, 17147.392578], [67.054787, 7090.275391], [69.070473, 5032.932129], [76.039963, 7045.688965], [79.054611, 8727.916992], [81.070389, 37077.296875], [83.085907, 11780.37793], [85.362808, 4533.045898], [91.05455, 13791.789062], [92.551163, 20883.380859], [93.070343, 17268.107422], [95.085777, 39520.050781], [105.070183, 34784.582031], [107.085693, 33110.707031], [109.101303, 32580.037109], [117.069794, 11988.723633], [119.08564, 38081.699219], [121.101318, 44259.730469], [123.116852, 20267.417969], [131.085403, 22394.503906], [132.986145, 4542.780762], [133.101166, 61215.835938], [135.116547, 32730.798828], [136.039062, 12792.617188], [137.13179, 9573.233398], [143.084793, 7598.994141], [145.101074, 31267.591797], [147.116562, 82362.570312], [149.13208, 21751.054688], [151.111313, 7754.635254], [157.101212, 13506.172852], [159.116562, 70798.367188], [161.132126, 40904.128906], [163.148193, 22883.205078], [171.11676, 10384.574219], [173.132278, 61298.554688], [175.110809, 6440.147461], [175.14772, 23804.910156], [177.127182, 6394.213867], [177.16362, 10889.37207], [185.132111, 23235.28125], [187.147995, 48617.425781], [189.164001, 11880.805664], [199.147949, 27137.847656], [200.156555, 13600.112305], [201.16275, 20635.476562], [203.179596, 8255.770508], [204.330414, 4908.573242], [213.163086, 51486.648438], [215.179977, 23399.689453], [227.17865, 28422.705078], [239.179413, 5453.733398], [241.193634, 11904.850586], [255.209808, 7866.922363], [283.209381, 6183.975586], [283.241089, 145569.484375], [297.257782, 39466.859375], [304.318481, 5481.266113], [316.951843, 5832.168457], [349.90564, 5174.002441], [376.28421, 58112.007812], [376.320465, 1264838.0], [459.41864, 5375.092773]], "ms2_explained_intensity": 0.4954}, {"metadata": {"COMPOUND_NAME": "Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.321000", "EXACTMASS": "446.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H42N2O4/c1-15(29)19-6-7-20-18-5-4-16-14-17(28-22(24(31)32)8-9-23(27)30)10-12-25(16,2)21(18)11-13-26(19,20)3/h16-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t16?,17?,18-,19+,20-,21-,22?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426997", "EXTRACTSCAN": "1611", "SCANS": "500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "500", "INCHIAUX": "UCOPAICPCGLXNO-RGYZGTKTSA-N", "FORMULA": "C26H42N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-001j-1930200000-ba8c8202e3c20e9a1b03"}, "peaks": [[66.911987, 4212.552246], [67.054832, 13315.02832], [69.070541, 12304.967773], [74.024193, 18749.078125], [79.054604, 21277.697266], [79.280457, 4953.789062], [81.070457, 78880.125], [83.085983, 8600.827148], [87.055809, 78841.625], [88.039673, 10709.00293], [91.054703, 22055.753906], [92.55024, 32180.572266], [93.070358, 39315.828125], [95.085953, 68246.085938], [97.101578, 13998.691406], [103.577339, 6153.564453], [105.070129, 112936.296875], [107.085747, 75582.179688], [109.101433, 89092.945312], [116.034393, 17154.453125], [117.070168, 28872.291016], [119.085579, 69962.203125], [121.101227, 56086.882812], [123.080002, 5915.712402], [123.117142, 36119.488281], [129.069489, 5916.055664], [130.100037, 5247.787109], [131.085358, 78644.445312], [133.060608, 550882.1875], [133.100998, 150540.5625], [135.116806, 63854.25], [137.095764, 8676.481445], [137.132217, 14848.073242], [143.085205, 24294.28125], [144.09314, 7002.578613], [145.100906, 89706.195312], [147.10672, 4028.892822], [147.116486, 161263.671875], [149.023849, 10213.174805], [149.132095, 112716.429688], [151.111053, 7531.320801], [157.100632, 35806.425781], [159.116577, 141721.6875], [161.13208, 126467.539062], [163.147583, 37613.542969], [165.163605, 17463.0625], [171.116837, 24420.679688], [173.13208, 147034.5625], [175.148148, 60593.042969], [177.163544, 12360.802734], [179.178635, 8537.152344], [185.131851, 27112.998047], [187.147919, 90814.210938], [189.163437, 26111.824219], [199.148056, 45372.222656], [200.15593, 25815.652344], [201.163055, 60320.566406], [203.178757, 16259.426758], [213.163162, 122015.992188], [215.179138, 44848.996094], [217.194382, 11706.924805], [227.178818, 86169.5], [241.194473, 11348.645508], [250.831879, 6092.587891], [254.20163, 7144.508789], [255.209503, 13819.15332], [257.225555, 60774.117188], [283.209106, 13899.878906], [283.241333, 573547.9375], [283.27417, 13219.176758], [283.460907, 5999.439941], [315.266998, 27697.998047], [447.320435, 705836.6875], [473.049805, 6754.780273], [667.961731, 7412.609863], [719.217651, 11337.179688]], "ms2_explained_intensity": 0.8334}, {"metadata": {"COMPOUND_NAME": "Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.321000", "EXACTMASS": "446.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H42N2O4/c1-15(29)19-6-7-20-18-5-4-16-14-17(28-22(24(31)32)8-9-23(27)30)10-12-25(16,2)21(18)11-13-26(19,20)3/h16-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t16?,17?,18-,19+,20-,21-,22?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426998", "EXTRACTSCAN": "1612", "SCANS": "501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "501", "INCHIAUX": "UCOPAICPCGLXNO-RGYZGTKTSA-N", "FORMULA": "C26H42N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000t-2930300000-9c4c8cda340e329fb398"}, "peaks": [[67.05481, 7968.147461], [69.070633, 5684.695312], [73.42469, 4464.264648], [79.05455, 7688.668457], [81.070473, 68679.523438], [84.044769, 27910.671875], [84.081284, 68901.429688], [91.054428, 11174.624023], [92.550659, 27834.496094], [93.070412, 26556.816406], [95.085938, 42904.921875], [97.10173, 11063.066406], [101.071007, 6745.333496], [105.069939, 36361.628906], [107.085701, 36082.558594], [109.101471, 33289.691406], [117.069763, 7485.45752], [119.085579, 39651.03125], [121.100952, 37932.851562], [123.116737, 15301.349609], [130.049759, 156435.0625], [130.086227, 102507.0], [131.085678, 27263.722656], [133.100983, 61314.175781], [133.177002, 5687.290527], [135.116531, 32804.609375], [137.095978, 5522.751953], [140.0914, 5532.830566], [145.101273, 38791.230469], [147.064896, 10591.838867], [147.076263, 169832.796875], [147.114212, 93096.445312], [149.023163, 10221.712891], [149.132431, 50541.914062], [151.111374, 10554.435547], [157.100632, 14105.836914], [159.116547, 79237.476562], [161.132217, 57472.191406], [162.172211, 6021.536621], [163.146942, 25750.054688], [171.116653, 10532.356445], [173.132446, 66796.546875], [175.147568, 27163.216797], [185.132141, 15359.255859], [187.147797, 56668.253906], [189.16333, 14444.711914], [199.147659, 15926.013672], [200.15596, 7912.69873], [201.16301, 40211.875], [203.179718, 9886.722656], [213.163528, 36398.132812], [215.16124, 6116.79834], [215.179352, 18576.386719], [217.193954, 9196.494141], [227.177795, 44248.347656], [255.208466, 6013.220215], [283.209137, 7920.464355], [283.241333, 284889.15625], [283.273499, 6347.82373], [301.252594, 28071.972656], [429.347626, 15272.095703], [430.330017, 19164.607422], [447.316223, 282570.375], [447.35965, 291905.125], [539.802124, 6502.470215], [692.392212, 6498.182129], [760.809204, 7231.959961], [873.950745, 6242.678711]], "ms2_explained_intensity": 0.7514}, {"metadata": {"COMPOUND_NAME": "Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.321000", "EXACTMASS": "446.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H42N2O4/c1-15(29)19-6-7-20-18-5-4-16-14-17(28-22(24(31)32)8-9-23(27)30)10-12-25(16,2)21(18)11-13-26(19,20)3/h16-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t16?,17?,18-,19+,20-,21-,22?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017426999", "EXTRACTSCAN": "1613", "SCANS": "502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "502", "INCHIAUX": "UCOPAICPCGLXNO-RGYZGTKTSA-N", "FORMULA": "C26H42N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-001i-1930100000-b5148b49bae9c3a346c8"}, "peaks": [[53.00597, 3849.67749], [63.19035, 4445.543945], [67.054863, 8423.917969], [71.253822, 4573.097656], [74.024231, 9853.416992], [79.054657, 11857.25], [81.070457, 55109.367188], [82.521919, 5315.237305], [87.055908, 32088.726562], [91.054703, 18739.181641], [92.549896, 23867.828125], [93.070351, 31885.619141], [95.085762, 36800.800781], [102.037262, 15368.302734], [103.040741, 6679.505859], [105.070129, 66532.679688], [106.5233, 5710.464844], [107.085831, 43903.113281], [109.10128, 37776.460938], [116.034363, 11958.487305], [117.069801, 13818.756836], [119.085327, 40645.15625], [121.101227, 32343.136719], [123.116852, 9341.985352], [131.085236, 43313.757812], [132.269089, 4946.709473], [133.060638, 231716.046875], [133.100952, 71828.398438], [135.116608, 21837.769531], [143.085281, 16722.949219], [145.100952, 49699.507812], [147.116486, 62087.472656], [149.023254, 9647.143555], [149.075684, 4893.5], [149.132507, 49602.53125], [157.100937, 22274.535156], [159.116501, 67985.71875], [161.132065, 56715.824219], [163.148071, 8945.120117], [171.116089, 13799.051758], [173.132095, 62779.070312], [175.147232, 25965.347656], [177.162842, 6334.212402], [185.132141, 24116.066406], [187.147507, 45118.621094], [189.16301, 11068.891602], [199.148041, 26767.501953], [200.155411, 12003.821289], [201.163879, 33314.242188], [203.178955, 6791.254883], [213.163589, 45976.546875], [215.178406, 37697.339844], [227.178802, 72399.359375], [241.194199, 5349.583496], [245.988968, 4963.519043], [257.226379, 21125.792969], [283.194519, 6411.408691], [283.241241, 216552.59375], [315.268066, 12239.019531], [339.227325, 5806.990234], [364.857086, 5938.585938], [417.261658, 7751.940918], [447.264648, 8179.724609], [447.321381, 124216.96875]], "ms2_explained_intensity": 0.8931}, {"metadata": {"COMPOUND_NAME": "Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.325000", "EXACTMASS": "481.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-27,31-32H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427000", "EXTRACTSCAN": "1614", "SCANS": "503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "503", "INCHIAUX": "IRCWODKULQVEHE-XSLALBCASA-N", "FORMULA": "C30H43NO4", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1900500000-10e9d594c6f66ded9ee3"}, "peaks": [[79.054817, 7070.591797], [81.070198, 23406.671875], [91.05452, 9105.433594], [92.547798, 10739.083984], [92.554222, 17053.902344], [93.069908, 8485.165039], [95.085777, 24625.550781], [105.07003, 21728.75], [107.085403, 22434.550781], [109.101227, 16555.371094], [119.085503, 14423.553711], [120.080872, 62710.320312], [121.101044, 22209.390625], [123.116249, 12642.134766], [131.085663, 9417.298828], [133.100876, 22513.886719], [133.804764, 4910.954102], [135.116608, 23723.408203], [138.659042, 4881.947266], [145.100937, 23359.109375], [147.116364, 25569.363281], [149.132034, 18937.892578], [150.054703, 12667.287109], [157.803909, 5792.310059], [159.116333, 24473.236328], [161.132111, 20622.546875], [161.353363, 5149.250977], [163.147507, 13971.057617], [168.065186, 22545.59375], [172.124268, 6324.099121], [173.13266, 11630.941406], [175.147461, 21155.458984], [177.163635, 12053.027344], [180.064972, 10492.758789], [180.101486, 59435.40625], [185.132812, 6822.04248], [187.147308, 13969.737305], [189.163467, 15817.450195], [203.179565, 12293.49707], [213.162964, 11668.844727], [227.177719, 5931.49707], [285.256409, 12905.671875], [297.256317, 17647.292969], [345.149597, 5784.079102], [376.016235, 6526.260254], [396.873047, 5750.411621], [464.2771, 14990.693359], [482.320282, 159231.625], [482.364197, 142847.359375]], "ms2_explained_intensity": 0.6654}, {"metadata": {"COMPOUND_NAME": "Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.325000", "EXACTMASS": "481.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-27,31-32H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:3381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427001", "EXTRACTSCAN": "1615", "SCANS": "504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "504", "INCHIAUX": "IRCWODKULQVEHE-XSLALBCASA-N", "FORMULA": "C30H43NO4", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001j-1930200000-f6344681667eda60213e"}, "peaks": [[53.591599, 102077.328125], [55.054958, 25262.492188], [57.07066, 17388.054688], [61.479469, 11205.398438], [62.323849, 10510.982422], [63.200779, 11898.678711], [63.6712, 13033.494141], [64.807243, 10924.425781], [67.054817, 53780.257812], [69.070427, 52405.597656], [76.901657, 12512.564453], [79.054802, 83650.570312], [81.070419, 241697.609375], [83.085983, 55594.34375], [91.054497, 124277.75], [92.55101, 58302.734375], [93.070251, 156408.171875], [95.080383, 19928.648438], [95.08593, 260125.0], [97.101486, 28279.681641], [101.659782, 12956.426758], [105.070084, 337503.4375], [107.078346, 12195.298828], [107.085732, 313688.96875], [109.064911, 20322.257812], [109.101379, 176022.375], [111.080093, 15211.204102], [111.116966, 25936.330078], [117.070061, 119599.265625], [118.416107, 11875.245117], [119.085587, 252024.890625], [121.101173, 143613.09375], [123.080589, 19702.96875], [123.11676, 207737.046875], [129.069962, 55127.941406], [131.085388, 338638.71875], [133.100922, 418328.25], [133.110992, 21933.541016], [135.116653, 172744.46875], [135.881622, 13250.397461], [136.039001, 154825.90625], [137.096024, 70998.695312], [137.132263, 58468.589844], [143.085327, 121144.789062], [144.092743, 22049.693359], [145.100876, 296312.34375], [147.116531, 572068.75], [149.132217, 76086.9375], [151.111465, 38526.945312], [151.147812, 21721.910156], [154.049713, 242110.46875], [155.755753, 12261.168945], [157.100861, 184030.109375], [158.108322, 14559.979492], [158.262939, 12193.236328], [159.103378, 18442.302734], [159.116486, 429399.875], [159.128937, 25484.560547], [161.132172, 325206.3125], [163.147446, 89714.351562], [165.163437, 12424.46875], [166.050171, 35255.238281], [167.053207, 28627.001953], [171.11644, 108511.875], [172.124039, 20512.167969], [173.132278, 277587.0625], [175.147308, 88076.703125], [175.17189, 13732.882812], [177.163223, 54890.628906], [182.016693, 13502.099609], [185.131882, 123453.945312], [187.147537, 292279.28125], [189.16333, 83269.28125], [191.17955, 21427.699219], [191.40947, 13441.737305], [199.147598, 185278.296875], [200.155136, 78815.65625], [200.613098, 13847.240234], [201.163284, 167940.3125], [203.179855, 36270.910156], [213.163269, 331601.15625], [214.172394, 17443.802734], [215.17897, 206838.65625], [217.193848, 29675.958984], [227.178848, 218071.0], [229.19519, 36851.394531], [241.194458, 84587.070312], [249.802444, 13693.123047], [254.202042, 24882.435547], [255.210281, 58900.972656], [269.226044, 27663.486328], [271.24173, 163063.234375], [297.256927, 887850.25], [329.28479, 19559.447266], [345.179504, 13054.589844], [450.297577, 100192.828125], [464.312439, 22508.875], [482.325256, 2000204.125]], "ms2_explained_intensity": 0.8047}, {"metadata": {"COMPOUND_NAME": "Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.325000", "EXACTMASS": "481.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-27,31-32H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427002", "EXTRACTSCAN": "1616", "SCANS": "505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "505", "INCHIAUX": "IRCWODKULQVEHE-XSLALBCASA-N", "FORMULA": "C30H43NO4", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1920000000-5847c679d57073e943a6"}, "peaks": [[53.591461, 4787.28418], [63.396839, 5000.175781], [64.25502, 4728.027832], [66.604202, 5163.20752], [67.054787, 5876.259766], [76.38504, 4400.933105], [81.070473, 33383.007812], [91.054489, 12245.050781], [92.548119, 13636.966797], [92.554459, 18602.3125], [93.070129, 16940.833984], [95.086121, 29619.345703], [105.070061, 30653.025391], [107.085907, 27141.277344], [109.101311, 21380.730469], [117.070099, 11435.962891], [119.049133, 12688.289062], [119.085632, 35337.148438], [121.101593, 27501.177734], [123.043991, 12037.323242], [123.116707, 9058.842773], [131.085373, 16986.800781], [133.1008, 48953.117188], [135.11673, 12270.926758], [136.075699, 38956.214844], [143.085602, 8291.015625], [145.101074, 31880.527344], [147.044189, 9641.883789], [147.116486, 57954.949219], [149.131882, 25598.097656], [157.101074, 8661.378906], [159.116699, 61074.175781], [161.132141, 42658.324219], [163.148117, 27746.470703], [165.054138, 42159.164062], [171.11673, 13483.582031], [173.132004, 57262.773438], [175.147415, 28068.962891], [182.080933, 94110.375], [185.132202, 14185.22168], [187.147537, 29834.648438], [189.1633, 7781.290527], [199.147644, 16145.081055], [200.156387, 8122.29834], [201.162476, 9181.292969], [202.980087, 5381.483887], [203.179138, 8161.018555], [213.163147, 37239.015625], [215.179428, 5181.07666], [227.178421, 16809.996094], [241.196014, 7714.543945], [283.24118, 135667.9375], [482.325684, 94257.460938]], "ms2_explained_intensity": 0.8856}, {"metadata": {"COMPOUND_NAME": "Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.329000", "EXACTMASS": "481.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-27,31-32H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427003", "EXTRACTSCAN": "1617", "SCANS": "506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "506", "INCHIAUX": "IRCWODKULQVEHE-XSLALBCASA-N", "FORMULA": "C30H43NO4", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03di-2910400000-c17e88fcf3b393b8630d"}, "peaks": [[51.590672, 13346.492188], [54.943779, 3761.938721], [55.20665, 4075.746826], [58.358768, 5330.910156], [58.482479, 5199.439453], [81.070503, 38654.117188], [84.235733, 5286.102539], [88.021988, 14442.830078], [91.05442, 8593.352539], [92.548714, 14744.921875], [92.55497, 14858.179688], [93.07016, 12110.546875], [95.085777, 15420.290039], [102.037453, 50342.714844], [102.054832, 13176.543945], [105.070137, 13753.086914], [107.085503, 20048.453125], [109.101471, 13013.185547], [119.085747, 13642.576172], [121.101067, 13028.966797], [130.03215, 8901.048828], [133.101105, 11198.232422], [134.062958, 7470.064941], [135.116333, 12512.735352], [136.075943, 4894.351562], [144.047379, 8344.016602], [145.100861, 11239.330078], [147.116669, 19899.238281], [148.042572, 61647.28125], [149.132599, 16392.966797], [150.057465, 8782.367188], [159.116486, 11925.085938], [159.541428, 4947.800781], [161.131897, 31969.013672], [162.058121, 76644.375], [163.148331, 9605.570312], [165.054886, 5214.84375], [173.131577, 9032.414062], [175.148087, 10844.472656], [182.080887, 9915.332031], [187.147644, 9402.152344], [188.069687, 6863.474609], [188.157974, 6219.194336], [189.163376, 10685.467773], [190.090103, 7399.02832], [199.149078, 4988.284668], [201.162537, 6323.183105], [203.179092, 6273.962402], [215.180222, 5734.156738], [283.240997, 45075.824219], [297.259369, 7960.962891], [309.829193, 6398.541504], [325.845062, 5598.44873], [441.315582, 43454.117188], [464.322205, 215190.6875], [464.41748, 6756.507812], [482.284241, 10952.416016]], "ms2_explained_intensity": 0.4131}, {"metadata": {"COMPOUND_NAME": "Proline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "416.315000", "EXACTMASS": "415.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H41NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23H,4-15H2,1-3H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427004", "EXTRACTSCAN": "1618", "SCANS": "507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "507", "INCHIAUX": "JQHRDIHRGANVGO-MWPZAUJUSA-N", "FORMULA": "C26H41NO3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00lr-3960300000-adadda932c414131454c"}, "peaks": [[65.329323, 6100.385742], [67.055054, 34076.003906], [69.070297, 8388.244141], [70.065788, 153262.71875], [79.054764, 47301.886719], [79.350792, 6806.869141], [81.070427, 795599.5625], [81.075493, 16572.509766], [83.085907, 11495.616211], [87.316017, 7594.112305], [91.054893, 18324.939453], [92.553307, 45323.46875], [93.065086, 9145.539062], [93.07029, 89003.226562], [95.080338, 11185.388672], [95.085892, 136674.171875], [97.101219, 23328.470703], [105.07019, 97091.554688], [106.668167, 6622.081543], [107.079269, 8837.467773], [107.085823, 127928.40625], [109.101479, 108780.0], [116.070686, 903056.875], [116.078133, 16829.070312], [117.069641, 13876.879883], [119.085411, 75306.351562], [121.093239, 8967.063477], [121.101173, 111422.460938], [123.117104, 49998.25], [131.085312, 55501.972656], [133.100967, 104083.804688], [135.116577, 127943.46875], [137.132263, 11993.220703], [143.085419, 9805.03418], [145.101089, 116079.828125], [146.864838, 7725.938965], [147.105637, 9756.992188], [147.116638, 158822.296875], [149.132172, 139983.3125], [150.832809, 7648.314941], [151.1474, 8356.692383], [157.100586, 17218.300781], [159.116531, 120369.421875], [161.132248, 157051.640625], [163.147736, 52830.226562], [165.12735, 15468.351562], [171.115494, 19611.298828], [173.13205, 157709.375], [175.147751, 152721.03125], [177.16214, 8591.734375], [179.051483, 8146.330078], [185.131729, 28571.128906], [187.147858, 224271.65625], [189.163284, 113806.414062], [191.142532, 18572.591797], [199.147354, 38423.535156], [201.163193, 136438.1875], [203.178909, 31713.304688], [213.163132, 71618.398438], [215.179001, 64478.359375], [217.19429, 39445.925781], [227.178543, 106286.054688], [241.193832, 33889.085938], [243.210648, 8891.352539], [245.711884, 7596.305664], [255.210007, 20098.759766], [257.225403, 59943.789062], [283.241272, 1939530.125], [301.218506, 16279.072266], [301.25177, 251810.53125], [338.148651, 7319.865234], [345.003387, 7349.898926], [416.314667, 1141694.875]], "ms2_explained_intensity": 0.8445}, {"metadata": {"COMPOUND_NAME": "Proline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "416.315000", "EXACTMASS": "415.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H41NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23H,4-15H2,1-3H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427005", "EXTRACTSCAN": "1619", "SCANS": "508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "508", "INCHIAUX": "JQHRDIHRGANVGO-MWPZAUJUSA-N", "FORMULA": "C26H41NO3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00lr-3940200000-806b45eb8bbea06e9474"}, "peaks": [[58.651291, 5699.061035], [58.91563, 6017.762207], [67.054802, 25580.816406], [69.070396, 12150.921875], [69.865501, 5509.991699], [70.065857, 38662.828125], [79.054718, 34730.253906], [80.186684, 6012.711914], [81.065498, 10457.076172], [81.070412, 337021.4375], [81.074463, 5341.828613], [81.075333, 7136.79248], [83.086113, 18568.119141], [86.096893, 86239.546875], [90.205917, 7512.298828], [91.054588, 19821.679688], [92.548058, 15221.069336], [92.554382, 24360.933594], [93.070236, 68182.234375], [94.909576, 6547.729004], [95.079742, 6995.990234], [95.085899, 170785.25], [97.101357, 20109.357422], [105.070236, 68647.007812], [107.085716, 126443.320312], [108.370667, 6566.342773], [109.101341, 146296.765625], [111.116928, 8112.12793], [113.095886, 6152.855957], [116.070717, 258324.25], [119.08548, 56666.039062], [121.101227, 117707.085938], [123.116798, 73516.648438], [131.085266, 25401.173828], [132.093536, 4483.059082], [132.101669, 206915.421875], [133.100937, 84006.460938], [135.106064, 9967.696289], [135.116623, 200559.21875], [135.127228, 8036.007812], [137.131943, 18725.292969], [145.10083, 32733.859375], [147.116577, 162634.59375], [147.128296, 7800.673828], [149.132278, 109903.015625], [151.147568, 31479.380859], [159.116623, 54838.089844], [161.132111, 158999.390625], [163.147842, 79868.625], [165.163605, 14423.6875], [171.116684, 7455.088867], [173.132202, 53107.332031], [175.147781, 155258.71875], [177.163376, 40930.570312], [185.131592, 14253.237305], [187.148193, 60021.050781], [189.163422, 104150.5], [191.179214, 41714.203125], [199.147644, 14426.033203], [201.163376, 73588.570312], [203.179169, 103069.617188], [213.163696, 24926.111328], [215.179062, 65898.554688], [217.194733, 43639.25], [227.177963, 32611.808594], [229.193314, 34776.640625], [241.193573, 10152.77832], [255.210419, 8863.654297], [255.281784, 6707.441406], [257.225098, 18100.955078], [283.20929, 15473.06543], [283.241333, 476837.90625], [283.273254, 12016.9375], [285.256866, 259467.59375], [301.251404, 92183.890625], [398.341309, 17127.185547], [416.240021, 6465.279297], [416.308746, 202613.296875], [416.351501, 495796.28125]], "ms2_explained_intensity": 0.8305}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.341000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-23(24(30)31)5-4-14-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427006", "EXTRACTSCAN": "1620", "SCANS": "509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "509", "INCHIAUX": "FVYSCGVJFODPTP-ODHYGXBLSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-1920400000-2576cd7156506a41d697"}, "peaks": [[50.580261, 6294.555664], [51.548962, 7203.029297], [56.614399, 5903.867188], [64.875603, 8458.920898], [67.054832, 14817.412109], [69.070663, 11678.678711], [69.803932, 7601.699219], [70.065804, 230177.109375], [76.108223, 8228.470703], [76.780289, 8152.165527], [79.054703, 25954.107422], [81.066948, 6349.529297], [81.070473, 75732.65625], [82.949127, 6568.474121], [91.054611, 27513.742188], [91.1586, 7526.875488], [92.54808, 24161.851562], [92.554688, 28641.296875], [93.070358, 67705.804688], [95.085854, 108034.351562], [102.47197, 8017.395508], [105.070137, 87923.742188], [107.079018, 10614.577148], [107.085777, 103908.929688], [109.101501, 78058.09375], [115.086708, 222732.734375], [116.070671, 401100.4375], [117.069733, 25906.84375], [119.085602, 88103.429688], [121.101089, 119661.421875], [123.116707, 34257.5], [129.07019, 11788.046875], [131.085526, 84235.054688], [133.099182, 155230.84375], [135.116516, 74362.320312], [137.133087, 16697.259766], [143.085114, 25804.427734], [144.092697, 11539.733398], [145.100952, 106048.523438], [147.116577, 198772.75], [147.128281, 11103.474609], [149.095703, 17219.984375], [149.132263, 109316.671875], [151.111298, 24112.677734], [151.147705, 11824.098633], [157.100983, 59265.011719], [159.116516, 198603.234375], [159.129013, 15255.923828], [161.132126, 143676.25], [163.147614, 91434.875], [167.280701, 7220.540527], [171.11644, 38571.972656], [173.132126, 187982.921875], [175.147949, 54475.285156], [177.127914, 9933.71875], [177.16362, 24958.0625], [185.13205, 51307.808594], [187.147522, 112203.328125], [189.163071, 25037.810547], [199.147629, 52356.234375], [200.15538, 37223.265625], [201.163071, 58290.308594], [203.179199, 29088.333984], [213.16304, 84567.375], [215.178955, 33570.949219], [227.178787, 92099.90625], [241.19577, 14778.674805], [283.209595, 11145.28418], [283.241364, 442163.84375], [283.273926, 11135.222656], [301.252472, 19097.980469], [318.278656, 31221.726562], [334.101593, 9632.618164], [334.144348, 7892.842285], [380.095184, 7648.198242], [415.330536, 116214.765625], [416.262421, 5198.592773], [416.314606, 143935.15625], [433.341461, 1396701.25]], "ms2_explained_intensity": 0.722}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.341000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-23(24(30)31)5-4-14-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427007", "EXTRACTSCAN": "1621", "SCANS": "510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "510", "INCHIAUX": "FVYSCGVJFODPTP-ODHYGXBLSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-2930200000-fb1c743b8a667cb55b7a"}, "peaks": [[62.053532, 4427.791992], [70.06572, 9052.901367], [79.054688, 5621.70166], [81.070396, 53047.53125], [81.298401, 4862.571777], [87.055687, 16444.078125], [91.054512, 8803.97168], [92.548508, 12177.6875], [92.554787, 17805.107422], [93.070297, 14787.729492], [95.085709, 16172.421875], [99.25679, 5504.185059], [105.069832, 21727.804688], [105.618958, 5103.794434], [107.08551, 16720.054688], [109.101418, 17075.871094], [115.086777, 8285.0625], [116.03421, 7410.456055], [116.070557, 16922.207031], [119.085403, 19547.025391], [121.101707, 26669.705078], [123.116631, 6496.054688], [131.085373, 17364.435547], [133.060623, 148799.890625], [133.101318, 30525.042969], [135.11618, 21221.951172], [145.100876, 21274.570312], [147.116455, 42019.652344], [149.132263, 23505.484375], [151.111847, 5198.828125], [152.051544, 5483.323242], [157.100967, 7466.169434], [159.11676, 47871.664062], [161.132095, 25072.072266], [163.110916, 5294.577637], [163.148071, 16600.576172], [170.403976, 5848.242676], [173.131989, 38082.070312], [175.147614, 27628.892578], [177.162949, 8055.224121], [185.132599, 12997.165039], [187.147278, 23939.755859], [199.147766, 14758.413086], [201.163116, 15395.499023], [210.82196, 6159.245605], [213.162903, 25680.988281], [215.180038, 5903.414062], [227.179031, 17965.164062], [283.241302, 195026.609375], [283.264496, 5563.433105], [301.251587, 22273.869141], [433.300568, 162006.546875], [518.13147, 5510.8125], [623.022339, 5941.167969], [831.049438, 6162.021484]], "ms2_explained_intensity": 0.8153}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.342000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-23(24(30)31)5-4-14-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427008", "EXTRACTSCAN": "1622", "SCANS": "511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "511", "INCHIAUX": "FVYSCGVJFODPTP-ODHYGXBLSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00lr-1920300000-50556af1d3df78ee4622"}, "peaks": [[52.675228, 4591.473633], [67.054848, 5301.612793], [69.070312, 7055.589844], [70.065781, 54056.773438], [79.054688, 6953.229492], [81.070457, 23845.164062], [87.356903, 5378.363281], [91.054779, 6600.543457], [92.552727, 28107.257812], [93.070236, 21544.144531], [95.085739, 30932.511719], [105.070129, 38080.511719], [107.085373, 24004.625], [109.101334, 20778.259766], [115.086708, 95656.1875], [116.070763, 106095.40625], [117.069962, 10485.675781], [119.085709, 36564.214844], [121.101219, 35486.828125], [123.116737, 8599.793945], [131.085236, 21836.429688], [133.098236, 56909.375], [135.116608, 16995.621094], [145.100998, 27717.1875], [147.116409, 58326.515625], [149.094894, 5957.593262], [149.132355, 23381.257812], [151.111404, 6897.029297], [157.101242, 16942.066406], [159.116592, 58926.304688], [161.132324, 32000.929688], [163.147888, 24052.300781], [171.116165, 8734.603516], [173.132385, 61002.871094], [175.148193, 16493.738281], [177.163757, 6386.740234], [178.021179, 4725.350098], [185.131943, 21862.984375], [187.147964, 28326.804688], [189.164062, 5044.999512], [199.147629, 18820.357422], [200.155579, 10952.704102], [201.163605, 17976.597656], [202.96991, 6521.98291], [203.17894, 15453.226562], [210.428177, 5107.15625], [213.162979, 26817.513672], [215.179199, 13555.750977], [227.17868, 48245.695312], [283.24118, 135391.671875], [283.273651, 5585.89209], [301.250916, 11437.78125], [318.280701, 7619.71875], [401.875671, 5952.354004], [408.282715, 6269.619141], [415.331573, 58056.757812], [416.312714, 26410.455078], [433.341553, 273814.90625]], "ms2_explained_intensity": 0.8073}, {"metadata": {"COMPOUND_NAME": "Threonine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.326000", "EXACTMASS": "421.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C25H43NO4/c1-14(26-22(15(2)27)23(29)30)19-7-8-20-18-6-5-16-13-17(28)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-22,26-28H,5-13H2,1-4H3,(H,29,30)/t14?,15?,16?,17-,18+,19-,20+,21+,22?,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427009", "EXTRACTSCAN": "1623", "SCANS": "512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "512", "FORMULA": "C25H43NO4", "INCHIAUX": "ZSAXGHCAZMIMAX-CSKUKEIYSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-2910200000-48c7874a1cdfe8177317"}, "peaks": [[50.69136, 3803.351807], [67.054787, 8113.542969], [74.060677, 12230.258789], [74.382019, 4718.272949], [79.054932, 5668.387207], [81.070351, 33345.484375], [83.086166, 6704.794434], [91.054657, 7057.422363], [92.552101, 40694.257812], [93.070168, 17106.943359], [95.086014, 40487.238281], [102.055412, 11500.802734], [104.032959, 5285.499023], [104.624268, 5033.311523], [105.070023, 10879.744141], [106.085487, 4424.863281], [107.085564, 24066.324219], [108.529083, 4480.653809], [109.101433, 35684.058594], [119.085243, 10977.146484], [120.065567, 75353.625], [121.101257, 37303.605469], [123.116623, 12564.59375], [123.412071, 5129.878906], [133.101105, 23452.576172], [135.116669, 55964.199219], [137.131897, 6085.602539], [140.821289, 4737.509277], [147.116394, 31344.841797], [149.132248, 39321.867188], [159.116348, 8599.499023], [160.119232, 5976.412109], [161.131851, 28837.074219], [163.14769, 25631.193359], [165.163055, 7953.057617], [175.148407, 30434.421875], [177.163086, 12520.581055], [189.025391, 5975.767578], [189.163422, 28727.097656], [191.179199, 8327.744141], [201.163452, 7701.878418], [203.179565, 16628.791016], [215.178589, 9294.691406], [217.195099, 5692.44043], [285.256805, 71726.601562], [303.268463, 8992.566406], [347.754547, 5206.609375], [404.282501, 7804.060059], [422.326355, 149799.84375]], "ms2_explained_intensity": 0.7617}, {"metadata": {"COMPOUND_NAME": "Threonine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.326000", "EXACTMASS": "421.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C25H43NO4/c1-14(26-22(15(2)27)23(29)30)19-7-8-20-18-6-5-16-13-17(28)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-22,26-28H,5-13H2,1-4H3,(H,29,30)/t14?,15?,16?,17-,18+,19-,20+,21+,22?,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:4348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427010", "EXTRACTSCAN": "1624", "SCANS": "513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "513", "FORMULA": "C25H43NO4", "INCHIAUX": "ZSAXGHCAZMIMAX-CSKUKEIYSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-1900000000-ff4c6a414bca5256ba28"}, "peaks": [[50.51849, 4656.20166], [57.070728, 8504.291016], [61.755741, 3883.891602], [64.970749, 3945.735107], [66.047371, 4015.528809], [71.086197, 14749.217773], [79.566383, 4425.69873], [92.551697, 25308.929688], [101.563393, 5235.729492], [121.028503, 7351.125], [125.309647, 4541.688477], [145.102234, 4189.716797], [149.011093, 8703.224609], [149.023254, 332314.6875], [149.03569, 10000.399414], [165.655304, 4675.584473], [167.033691, 33886.484375], [198.444046, 6077.087891], [206.784073, 5622.476562], [256.977051, 4843.514648], [337.483704, 4570.885254], [349.725616, 5153.491211]], "ms2_explained_intensity": 0.7918}, {"metadata": {"COMPOUND_NAME": "Threonine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.326000", "EXACTMASS": "421.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C25H43NO4/c1-14(26-22(15(2)27)23(29)30)19-7-8-20-18-6-5-16-13-17(28)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-22,26-28H,5-13H2,1-4H3,(H,29,30)/t14?,15?,16?,17-,18+,19-,20+,21+,22?,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427011", "EXTRACTSCAN": "1625", "SCANS": "514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "514", "FORMULA": "C25H43NO4", "INCHIAUX": "ZSAXGHCAZMIMAX-CSKUKEIYSA-N", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-2920300000-673889925b1379f11368"}, "peaks": [[51.326969, 7415.277344], [55.054989, 22274.701172], [56.050201, 34172.210938], [67.05497, 65767.84375], [69.070503, 28188.90625], [74.056641, 8990.848633], [74.060738, 148196.828125], [79.054901, 35202.785156], [81.070389, 254780.6875], [83.08606, 71749.867188], [90.037804, 15883.021484], [91.054672, 37411.652344], [92.033234, 13362.945312], [92.061882, 7400.159668], [92.553146, 36672.105469], [93.070312, 163951.125], [93.631042, 7503.201172], [95.079742, 11014.924805], [95.085876, 299140.8125], [97.10173, 41205.117188], [102.03743, 33653.671875], [102.055252, 149078.34375], [105.070107, 71369.84375], [106.073174, 6915.013184], [107.085747, 189227.65625], [109.101303, 207439.234375], [110.104813, 7702.092773], [113.096237, 23800.107422], [118.031937, 27963.283203], [119.085533, 113392.210938], [120.028053, 25955.263672], [120.065529, 661377.9375], [121.094673, 4504.64502], [121.101181, 237095.375], [122.104797, 11406.501953], [123.108398, 15473.868164], [123.116753, 130311.773438], [124.119766, 7712.664062], [133.100891, 106521.851562], [135.106079, 10720.685547], [135.116623, 280337.28125], [136.120193, 22167.126953], [137.132141, 54712.980469], [139.111679, 16305.977539], [145.101074, 24533.501953], [147.116531, 151802.234375], [148.119766, 9888.75293], [149.122955, 6645.436523], [149.132233, 398210.625], [149.144409, 17750.417969], [150.135468, 15805.356445], [151.111145, 11807.361328], [151.147949, 19426.21875], [153.452255, 7690.014648], [159.116379, 20466.841797], [161.132034, 210011.484375], [162.135818, 10992.852539], [163.134903, 15222.592773], [163.147842, 207272.421875], [164.150146, 9405.697266], [165.126892, 18235.3125], [165.164429, 13129.998047], [173.131699, 14038.540039], [175.14769, 311836.625], [176.151642, 25481.980469], [177.164185, 93478.554688], [183.138626, 9489.661133], [184.310669, 7348.554688], [187.148254, 29086.439453], [189.163437, 258024.1875], [190.167252, 9335.99707], [201.163925, 33450.507812], [203.127655, 13531.566406], [203.179108, 150174.1875], [205.185745, 13536.460938], [215.178894, 39304.8125], [217.193939, 25132.265625], [229.195236, 38913.222656], [243.211349, 12024.171875], [259.24118, 54611.585938], [269.100128, 9002.887695], [277.215607, 135396.765625], [285.256805, 389696.21875], [286.261414, 30302.912109], [287.264252, 43285.441406], [295.226013, 36291.535156], [331.290436, 8534.210938], [351.252228, 23328.880859], [369.262207, 21827.753906], [387.27182, 20560.767578], [404.29715, 72566.085938], [422.326111, 1566600.5]], "ms2_explained_intensity": 0.7285}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.278000", "EXACTMASS": "417.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H39NO2S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22-10-13-29-23(22)28)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26H,4-14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427012", "EXTRACTSCAN": "1626", "SCANS": "515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "515", "INCHIAUX": "CVFDBDUJKHQGNB-REZFEBJDSA-N", "FORMULA": "C25H39NO2S", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0159-1940200000-f3820c1d363e213f0a1a"}, "peaks": [[67.054787, 50658.902344], [69.070488, 27601.949219], [72.077827, 15220.483398], [72.081467, 241425.65625], [77.039192, 14372.381836], [79.054863, 76123.8125], [81.07045, 360980.1875], [83.085953, 38680.765625], [85.242073, 13826.326172], [90.037567, 18450.935547], [91.054497, 108598.507812], [92.552948, 64687.613281], [93.07029, 239025.90625], [95.079697, 13412.254883], [95.085892, 336390.96875], [97.10128, 53251.710938], [104.58033, 12547.808594], [105.070099, 288433.34375], [107.085716, 345419.8125], [109.101311, 351587.28125], [111.080002, 21256.375], [111.117058, 16496.007812], [116.070633, 31397.679688], [117.069962, 94494.351562], [118.032051, 35652.386719], [118.086357, 700406.125], [118.094963, 27246.75], [119.085587, 374071.0], [121.101219, 512691.15625], [123.116882, 138953.140625], [125.095482, 13930.885742], [129.069641, 41549.8125], [131.085327, 301350.90625], [133.101044, 693103.75], [133.109863, 8518.527344], [135.116669, 283963.1875], [137.096146, 34412.957031], [137.132202, 49553.820312], [139.110687, 14606.021484], [143.085358, 88177.765625], [144.092987, 27394.619141], [145.100983, 369890.90625], [147.116577, 765277.1875], [147.126541, 13550.112305], [149.096329, 63214.1875], [149.132324, 448862.34375], [151.111603, 122087.585938], [151.147369, 38675.011719], [157.091797, 12412.120117], [157.101212, 132477.21875], [159.103058, 29707.533203], [159.116577, 908151.875], [161.094971, 13597.896484], [161.118607, 26591.806641], [161.132202, 575764.4375], [163.111465, 22433.6875], [163.147736, 375147.21875], [165.127792, 15104.964844], [165.163681, 31041.947266], [171.116623, 98556.40625], [172.123184, 14160.898438], [173.132156, 814837.0625], [175.147751, 282208.8125], [177.127045, 40440.410156], [177.163254, 74221.71875], [185.13237, 206989.0625], [186.139114, 18499.759766], [187.147858, 487258.90625], [189.1633, 127724.734375], [191.179245, 24016.759766], [198.139786, 18866.785156], [199.147949, 249647.25], [200.155533, 122508.1875], [201.163422, 288205.34375], [203.179153, 186393.3125], [213.147018, 10609.713867], [213.163315, 464002.53125], [213.183868, 25245.066406], [214.170441, 36195.457031], [215.178802, 133283.96875], [217.194351, 25598.0], [227.178909, 372808.875], [228.187164, 22574.453125], [241.194351, 85990.65625], [243.210205, 15376.819336], [254.202606, 25683.269531], [255.209793, 85440.960938], [257.224426, 66339.742188], [283.241394, 2863074.5], [285.247894, 21130.759766], [288.970673, 14104.810547], [301.251984, 179289.0], [418.279907, 138826.078125], [418.330109, 3120558.25], [481.436554, 13650.927734], [580.591003, 14742.503906], [860.963928, 16021.791016]], "ms2_explained_intensity": 0.8341}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.282000", "EXACTMASS": "417.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H39NO2S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22-10-13-29-23(22)28)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26H,4-14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427013", "EXTRACTSCAN": "1627", "SCANS": "516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "516", "INCHIAUX": "CVFDBDUJKHQGNB-REZFEBJDSA-N", "FORMULA": "C25H39NO2S", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014i-1600900000-cc8d82f3be06b18db12c"}, "peaks": [[58.17926, 156200.640625], [67.054771, 1046555.125], [67.22747, 175036.25], [69.070503, 618836.375], [70.065819, 11610217.0], [70.069054, 139045.015625], [79.054771, 991525.625], [81.070427, 5544861.0], [83.086029, 1650956.5], [91.054451, 437290.21875], [91.12973, 219221.46875], [92.548447, 377274.28125], [92.554497, 444796.84375], [93.070312, 3050404.25], [95.079697, 200229.5], [95.085907, 7506196.0], [95.092194, 198492.953125], [97.101433, 801587.25], [104.580917, 456932.28125], [105.070107, 1400315.25], [107.085747, 4312999.5], [107.0924, 391863.6875], [109.101372, 5125321.0], [111.11718, 349251.1875], [116.070686, 36816088.0], [116.087784, 297864.03125], [119.085617, 2347399.75], [121.101143, 5706416.0], [123.116867, 3394839.25], [131.085785, 263450.375], [133.100952, 2794938.75], [135.116608, 7057076.5], [137.132126, 1461708.375], [145.101425, 404273.4375], [147.116516, 3915173.25], [149.122635, 208671.859375], [149.132248, 9792473.0], [149.144394, 427925.6875], [151.148132, 409544.0625], [159.116684, 682315.0625], [161.132111, 4815964.0], [163.147766, 5815915.0], [173.132385, 735976.125], [175.147797, 8479737.0], [177.16362, 2534632.0], [187.14801, 648404.3125], [189.163422, 5680829.5], [191.17865, 249797.5], [194.233521, 209207.34375], [201.16362, 782801.75], [203.179062, 3742917.5], [215.17894, 822523.9375], [217.195267, 556467.25], [229.194199, 1169684.875], [239.108398, 193575.375], [243.20993, 677367.5], [259.241943, 888823.125], [283.240906, 2554454.75], [285.25708, 5705893.0], [301.25296, 257255.28125], [372.326569, 421577.03125], [418.180817, 440739.09375], [418.214142, 1234775.375], [418.23822, 918135.4375], [418.330475, 159887536.0], [418.424408, 778229.4375], [418.446838, 1085577.25], [565.03772, 248024.15625], [624.323547, 236513.390625]], "ms2_explained_intensity": 0.495}, {"metadata": {"COMPOUND_NAME": "Alanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "390.299000", "EXACTMASS": "389.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H39NO3/c1-14(22(27)28)25-17-9-11-23(3)16(13-17)5-6-18-20-8-7-19(15(2)26)24(20,4)12-10-21(18)23/h14,16-21,25H,5-13H2,1-4H3,(H,27,28)/t14?,16?,17?,18-,19+,20-,21-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427014", "EXTRACTSCAN": "1628", "SCANS": "517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "517", "INCHIAUX": "DLQATWWCHPSFGH-UDSTVTKWSA-N", "FORMULA": "C24H39NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-001i-2931000000-e531f33f4d8a2c167613"}, "peaks": [[50.70187, 4030.910889], [53.00481, 3690.078613], [56.068192, 4065.767822], [57.497231, 4746.260254], [65.993446, 5218.596191], [67.04731, 4241.73291], [67.054848, 11039.174805], [77.040787, 4491.489258], [79.054703, 15519.287109], [80.099289, 4418.383301], [81.070511, 41484.695312], [81.764893, 5010.908691], [84.222839, 5034.291992], [90.055206, 17987.40625], [91.054718, 11915.199219], [92.549797, 22878.521484], [92.556091, 10560.882812], [93.070381, 22523.957031], [95.085892, 34435.460938], [97.101517, 6041.888672], [105.070183, 39431.558594], [107.085793, 33502.828125], [109.10141, 27136.056641], [111.116638, 6240.795898], [117.069862, 13642.625], [119.085564, 35522.945312], [121.101387, 40561.578125], [123.116867, 13432.539062], [131.085327, 31501.8125], [133.100952, 64486.183594], [135.116348, 19836.351562], [137.131744, 5292.14209], [143.08522, 13786.989258], [145.100815, 36255.574219], [147.116531, 77853.335938], [149.095078, 8316.426758], [149.13208, 40055.613281], [151.111435, 12552.250977], [157.100616, 9628.386719], [159.116486, 76678.1875], [161.132309, 51463.457031], [163.147919, 32089.755859], [167.782822, 4727.659668], [171.079483, 9296.496094], [171.116028, 8746.110352], [173.131912, 69482.289062], [175.147644, 28221.570312], [177.164108, 7405.359375], [185.131729, 15551.587891], [187.147812, 40540.070312], [189.163544, 11574.478516], [199.147415, 17113.384766], [200.156265, 12375.885742], [201.163589, 23578.255859], [203.179199, 14705.818359], [213.163849, 35796.558594], [215.179062, 13322.237305], [227.179321, 29709.988281], [241.194504, 9663.251953], [264.00769, 5734.041992], [283.208984, 6246.634277], [283.241241, 235185.203125], [301.251373, 10482.416992], [390.249481, 5814.441895], [390.298492, 109436.851562]], "ms2_explained_intensity": 0.8762}, {"metadata": {"COMPOUND_NAME": "Alanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "390.299000", "EXACTMASS": "389.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H39NO3/c1-14(22(27)28)25-17-9-11-23(3)16(13-17)5-6-18-20-8-7-19(15(2)26)24(20,4)12-10-21(18)23/h14,16-21,25H,5-13H2,1-4H3,(H,27,28)/t14?,16?,17?,18-,19+,20-,21-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427015", "EXTRACTSCAN": "1629", "SCANS": "518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "518", "INCHIAUX": "DLQATWWCHPSFGH-UDSTVTKWSA-N", "FORMULA": "C24H39NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-001i-1941000000-08c9e2df920701439e09"}, "peaks": [[54.82457, 4145.385254], [59.183701, 4143.695801], [61.053799, 4057.701904], [67.054626, 10218.631836], [69.070129, 7030.559082], [76.039551, 17395.896484], [79.054291, 19970.855469], [81.070427, 83392.609375], [83.085678, 9741.657227], [91.054352, 25186.548828], [92.549347, 11166.02832], [92.55529, 9882.762695], [93.070297, 47850.855469], [95.085854, 71361.875], [97.101181, 14701.938477], [105.07016, 139346.0625], [107.07914, 6782.316895], [107.085747, 90642.960938], [109.094482, 8125.620605], [109.101341, 100815.804688], [117.06974, 30309.587891], [117.076599, 7125.435547], [119.085564, 71765.6875], [121.101227, 62415.191406], [122.954559, 5550.916016], [123.116913, 37648.597656], [129.069153, 7247.708984], [131.085297, 83573.867188], [133.100998, 199392.65625], [135.116577, 63691.183594], [137.095703, 8314.166016], [137.131638, 12808.443359], [140.293365, 5533.890137], [143.084824, 20736.013672], [145.100845, 89682.882812], [147.105484, 9246.55957], [147.116547, 143845.734375], [147.128036, 7957.078613], [149.132233, 174740.015625], [151.11084, 12013.193359], [151.148346, 7886.862305], [157.100632, 37387.457031], [159.116501, 187354.953125], [161.132141, 152267.8125], [163.147751, 47257.277344], [165.126709, 8020.649414], [165.163544, 39543.289062], [171.116226, 19662.091797], [173.117691, 10525.005859], [173.132172, 181185.03125], [175.135132, 6719.220215], [175.147949, 65116.042969], [177.163254, 15903.729492], [179.178986, 12260.644531], [185.132523, 37647.742188], [186.13974, 6272.413086], [187.147812, 115066.0625], [189.162918, 25370.232422], [199.147552, 52267.769531], [200.155472, 27833.978516], [201.16362, 66515.476562], [203.178528, 21297.957031], [207.205032, 5325.758789], [213.143982, 9091.770508], [213.163147, 109975.492188], [215.178894, 57978.976562], [227.179001, 103055.5625], [241.194672, 11263.390625], [255.210083, 17955.210938], [257.225403, 91087.390625], [283.241241, 818500.875], [290.453033, 6577.409668], [315.267059, 78708.796875], [382.110809, 5917.963867], [390.299347, 281131.09375], [525.159973, 5528.302246], [622.283569, 7215.324219]], "ms2_explained_intensity": 0.912}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.357000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427016", "EXTRACTSCAN": "1630", "SCANS": "519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "519", "INCHIAUX": "YJADFFIDHICIMV-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00kr-2910400000-c1e37201bf21cddd34bb"}, "peaks": [[55.054932, 39911.441406], [62.278198, 14524.285156], [67.054977, 118862.429688], [67.441467, 14395.498047], [69.07048, 27932.087891], [70.062019, 30619.205078], [70.065804, 673949.0], [71.04966, 25495.285156], [74.024017, 52553.859375], [77.247017, 16465.40625], [79.054657, 112069.398438], [81.066132, 33213.167969], [81.070457, 494460.25], [83.086021, 97603.5625], [87.055763, 172440.9375], [88.039772, 28000.878906], [91.054657, 84627.523438], [92.55143, 106264.890625], [92.992462, 18174.021484], [93.070282, 258545.359375], [95.085907, 579810.125], [97.075653, 22298.960938], [97.10141, 84035.609375], [105.07016, 185239.734375], [107.085739, 436803.4375], [109.101349, 481625.53125], [111.117554, 19558.771484], [115.078827, 37763.429688], [115.086693, 594410.625], [116.034691, 37017.6875], [116.070717, 1003331.0625], [116.077477, 14424.467773], [116.692657, 16735.822266], [119.085617, 238377.578125], [121.101196, 573529.6875], [121.657562, 20521.496094], [123.116631, 276011.59375], [126.232674, 17663.402344], [131.085556, 26496.382812], [131.476837, 17897.792969], [133.060608, 1265608.625], [133.068573, 19964.90625], [133.10141, 250198.53125], [135.10611, 35216.359375], [135.116638, 769834.1875], [137.132355, 103111.234375], [145.100739, 66875.390625], [147.116577, 380724.5], [149.123032, 12800.800781], [149.132187, 590860.875], [151.147736, 58959.710938], [159.116653, 64803.511719], [161.132187, 425877.65625], [163.147629, 387700.34375], [165.163437, 73845.546875], [173.132278, 54593.21875], [175.147675, 557637.9375], [175.162979, 23488.376953], [176.46167, 17106.550781], [177.163467, 206330.046875], [187.148193, 47550.019531], [189.163452, 537459.3125], [191.179001, 129207.84375], [201.162933, 102447.21875], [203.179016, 271578.34375], [215.178711, 123336.5625], [217.194504, 54263.011719], [229.19455, 92490.203125], [243.2108, 23046.414062], [259.240967, 67244.273438], [285.25708, 770226.6875], [285.283936, 16833.556641], [303.2677, 40752.425781], [320.292816, 111321.65625], [372.326294, 21659.707031], [417.346985, 614287.0], [418.271606, 33947.527344], [418.330505, 1074069.5], [435.361755, 3528593.75]], "ms2_explained_intensity": 0.7911}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.357000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427017", "EXTRACTSCAN": "1631", "SCANS": "520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "520", "INCHIAUX": "YJADFFIDHICIMV-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-3910500000-4b19c8d5fe1b44c0f629"}, "peaks": [[59.435791, 4024.842773], [67.054947, 8874.985352], [69.125282, 4284.711426], [70.062523, 5754.183594], [70.065826, 68928.664062], [74.024277, 5653.070801], [75.496887, 4214.391602], [81.070427, 38196.976562], [83.0858, 10230.84082], [87.055687, 21782.587891], [91.054581, 6823.264648], [92.553436, 15639.675781], [93.070374, 29305.751953], [95.086014, 53026.800781], [97.101089, 6306.279297], [105.070122, 15541.708008], [107.085693, 24711.117188], [109.101288, 32412.191406], [115.086922, 21378.257812], [116.070763, 112956.875], [119.085472, 14403.786133], [120.579178, 5058.193848], [121.101227, 41151.15625], [123.116913, 19245.414062], [133.060623, 141481.265625], [133.100494, 21138.767578], [135.116577, 50951.292969], [137.132065, 9081.908203], [145.101288, 6642.312012], [147.116425, 21299.107422], [149.132248, 61299.394531], [159.117508, 5873.023438], [161.132721, 30509.855469], [163.147903, 36171.824219], [173.132828, 5052.751465], [175.147568, 61036.082031], [177.164368, 16620.087891], [189.163345, 38067.636719], [203.179092, 22915.816406], [229.19426, 6379.135742], [259.243713, 5911.169922], [285.256409, 55149.902344], [320.293732, 17609.683594], [390.333588, 6014.171875], [417.3461, 17550.574219], [418.331116, 18423.826172], [435.311218, 86416.125], [435.365784, 355452.53125]], "ms2_explained_intensity": 0.6649}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.357000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427018", "EXTRACTSCAN": "1632", "SCANS": "521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "521", "INCHIAUX": "YJADFFIDHICIMV-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00kr-2710900000-11cde6a9b0f02775a1d5"}, "peaks": [[62.583931, 18145.771484], [67.054764, 39547.605469], [70.062073, 50474.613281], [70.065804, 855108.375], [79.05471, 47732.859375], [81.070396, 303439.125], [83.085983, 90515.25], [87.055847, 37101.730469], [89.37825, 18094.875], [90.532753, 18489.152344], [91.054451, 41290.585938], [92.550926, 87905.601562], [93.070213, 185936.328125], [95.085892, 409165.8125], [97.101471, 43326.617188], [105.070084, 103408.8125], [106.073219, 20786.150391], [107.085701, 240762.15625], [109.101387, 287943.125], [113.762062, 21444.521484], [115.086746, 828248.4375], [115.094833, 51294.378906], [116.070702, 1581270.5], [119.085739, 165599.8125], [121.101242, 342017.125], [123.116814, 198341.90625], [131.085388, 27533.806641], [133.060638, 157913.21875], [133.098984, 198683.5], [134.063797, 59889.75], [135.064651, 66939.539062], [135.116653, 414481.90625], [137.132339, 99439.320312], [145.100784, 51190.925781], [147.116653, 217580.171875], [148.119583, 26986.054688], [149.120956, 48376.621094], [149.132263, 656486.125], [150.136444, 22215.101562], [159.11673, 70329.8125], [161.132355, 323674.90625], [163.147873, 315054.96875], [173.132309, 35155.226562], [174.134598, 32915.445312], [175.147903, 453933.34375], [176.151031, 22776.273438], [177.163422, 135927.609375], [187.147736, 41517.960938], [188.151688, 28787.480469], [189.163513, 392949.40625], [191.18045, 36185.519531], [201.163574, 39913.523438], [203.178894, 293961.5625], [215.178604, 74988.320312], [217.194931, 35549.238281], [220.708664, 22112.554688], [220.841476, 23832.873047], [229.194748, 84939.085938], [259.241455, 83320.476562], [283.241882, 60710.207031], [284.2453, 69742.757812], [285.256561, 567056.4375], [320.294006, 171538.421875], [390.334198, 41011.089844], [417.346619, 844631.125], [418.330536, 1211037.375], [435.357483, 7715334.5], [599.753784, 24183.964844], [717.768738, 32613.816406]], "ms2_explained_intensity": 0.6064}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.357000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427019", "EXTRACTSCAN": "1633", "SCANS": "522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "522", "INCHIAUX": "YJADFFIDHICIMV-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014r-3810900000-ed6a725c4ffb21d3e49e"}, "peaks": [[59.966961, 4479.676758], [60.85471, 4696.654297], [67.054787, 5572.660645], [67.777786, 4467.845703], [70.062599, 5203.72168], [70.065804, 62974.257812], [70.385559, 4350.957031], [80.627487, 4477.347168], [81.070473, 29569.447266], [83.085663, 7013.919922], [92.550323, 19123.537109], [93.070198, 15890.884766], [95.086052, 40205.136719], [95.586243, 4778.165039], [105.069794, 11412.259766], [107.085869, 24055.181641], [109.10125, 24941.675781], [115.086632, 71800.414062], [116.070747, 87619.640625], [119.085587, 12760.113281], [121.101257, 29124.425781], [123.116676, 19320.589844], [129.028137, 5699.613281], [133.101273, 13429.391602], [133.182541, 5656.887207], [135.116394, 30731.035156], [137.131531, 4846.911621], [147.116562, 14608.705078], [149.132278, 43094.378906], [161.132019, 19835.099609], [163.148499, 25529.912109], [163.160477, 4774.415039], [175.147797, 44465.160156], [177.163071, 12993.320312], [189.16333, 10821.953125], [201.163086, 6889.14209], [203.178879, 19605.484375], [215.179077, 5732.780273], [218.795898, 4500.572754], [218.819901, 5190.728516], [259.243591, 5403.993652], [259.725372, 6408.735352], [285.25769, 34340.425781], [320.291321, 10075.911133], [348.676117, 7220.443848], [378.800262, 5416.617188], [406.11203, 5549.692383], [417.346344, 92829.148438], [418.330536, 194197.75], [435.356598, 278888.96875]], "ms2_explained_intensity": 0.7232}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "457.338000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427020", "EXTRACTSCAN": "1634", "SCANS": "523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "523", "INCHIAUX": "YJADFFIDHICIMV-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-0402900000-f271ab577cb43a9c009d"}, "peaks": [[67.791718, 4481.553223], [72.10733, 4386.663086], [81.070099, 8161.483398], [85.340378, 5209.682129], [92.55201, 25178.755859], [102.652191, 5104.95459], [110.071404, 22422.96875], [119.085213, 5732.027832], [126.514397, 4907.185059], [128.49295, 4997.617676], [133.10112, 9009.998047], [135.116745, 6483.484375], [138.01593, 81436.53125], [138.052261, 97388.648438], [149.132019, 6849.37207], [155.042313, 41702.371094], [156.076385, 53302.675781], [157.08046, 8814.113281], [268.269592, 6794.314941], [284.244568, 12765.635742], [341.217987, 6123.603027], [350.769653, 5302.599609], [354.274872, 39503.371094], [372.285675, 15089.694336], [377.724396, 5805.408203], [398.265564, 141255.6875], [413.309418, 13046.820312], [439.325592, 12111.522461], [440.312469, 39317.03125], [457.296387, 280154.59375], [457.339813, 400098.59375], [458.338318, 10892.983398], [546.852783, 6018.662109], [809.026672, 6502.018066], [841.542236, 6647.215332], [858.793457, 5824.408203], [859.17218, 5694.29248]], "ms2_explained_intensity": 0.4074}, {"metadata": {"COMPOUND_NAME": "Alanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "392.314000", "EXACTMASS": "391.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C24H41NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-21,25-26H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427021", "EXTRACTSCAN": "1635", "SCANS": "524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "524", "FORMULA": "C24H41NO3", "INCHIAUX": "MTISKCNUZYBFEY-HFXRNKHOSA-N", "SELFIES": "[C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-052o-9837000000-4bab74dcc82f46c824ed"}, "peaks": [[59.049961, 145698.0], [64.8508, 3901.066895], [76.039917, 37079.128906], [81.070229, 17250.248047], [83.085831, 7062.086914], [92.547928, 10181.673828], [92.55423, 16870.208984], [93.070297, 6962.077148], [94.848549, 4894.837891], [95.085693, 18494.369141], [102.464447, 5174.154785], [105.069801, 6382.711426], [107.085548, 13565.087891], [109.101357, 20518.402344], [119.085617, 9475.975586], [121.100822, 12654.181641], [123.116501, 12533.761719], [133.100937, 8229.932617], [135.116455, 20314.179688], [137.132721, 7316.288574], [147.116577, 14495.448242], [149.022903, 6157.214355], [149.132385, 29333.912109], [161.132187, 13986.871094], [163.147217, 12321.12207], [175.148529, 23102.714844], [189.163376, 25596.560547], [203.178696, 17676.710938], [215.178406, 6578.256836], [229.19426, 7356.241699], [285.256927, 78133.96875], [360.286377, 22337.978516], [392.314697, 194812.546875]], "ms2_explained_intensity": 0.5439}, {"metadata": {"COMPOUND_NAME": "Alanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "392.315000", "EXACTMASS": "391.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C24H41NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-21,25-26H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427022", "EXTRACTSCAN": "1636", "SCANS": "525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "525", "FORMULA": "C24H41NO3", "INCHIAUX": "MTISKCNUZYBFEY-HFXRNKHOSA-N", "SELFIES": "[C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000f-4924000000-9eff5b67893cd4080f95"}, "peaks": [[60.870762, 4099.1875], [66.928146, 4268.473145], [67.054771, 8261.154297], [69.070503, 6302.617188], [79.054611, 8400.740234], [81.070541, 51203.441406], [83.085892, 21530.255859], [90.055511, 68228.648438], [91.055054, 6699.12207], [92.553078, 33524.75], [93.070343, 24551.822266], [95.085876, 64135.191406], [97.101318, 6351.887695], [105.07, 12889.360352], [107.085777, 44993.472656], [109.101334, 42993.414062], [119.085373, 18510.025391], [121.101303, 60029.679688], [123.117012, 24713.441406], [133.100952, 29118.363281], [135.11673, 61611.761719], [137.132111, 11414.00293], [147.116547, 26811.162109], [149.132309, 89466.164062], [159.117249, 5620.933105], [161.131943, 37455.019531], [163.147934, 43725.566406], [163.433365, 5385.780762], [173.132187, 6484.171875], [175.14769, 93787.726562], [177.163986, 17972.085938], [189.163727, 46104.507812], [201.162918, 9724.558594], [202.159851, 5066.280762], [203.179153, 40615.511719], [215.179108, 5766.913574], [229.194656, 11923.243164], [237.521225, 5022.260742], [259.240845, 19671.009766], [285.256927, 103107.375], [334.446716, 4555.271973], [392.314789, 338472.0]], "ms2_explained_intensity": 0.7417}, {"metadata": {"COMPOUND_NAME": "Alanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "392.315000", "EXACTMASS": "391.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C24H41NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-21,25-26H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427023", "EXTRACTSCAN": "1637", "SCANS": "526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "526", "FORMULA": "C24H41NO3", "INCHIAUX": "MTISKCNUZYBFEY-HFXRNKHOSA-N", "SELFIES": "[C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000f-4925000000-e558a46eb6dfa3251332"}, "peaks": [[50.915009, 3741.161865], [50.964561, 3850.282715], [57.00106, 3986.286865], [60.04287, 4503.271973], [64.419273, 4717.560547], [67.054771, 9444.621094], [69.070503, 6267.374023], [79.054642, 9033.873047], [80.956177, 4577.797363], [81.07045, 56809.789062], [83.085861, 15535.576172], [90.055389, 100719.734375], [90.646339, 4406.03418], [91.054733, 7063.198242], [92.553062, 32918.007812], [93.070068, 24148.232422], [95.085876, 74479.5], [97.101372, 11069.243164], [105.069901, 15531.344727], [107.085617, 38093.941406], [109.10144, 50022.902344], [119.085564, 26718.160156], [121.10099, 47605.683594], [123.11673, 40517.335938], [133.101105, 28989.619141], [135.116669, 76435.539062], [137.13208, 11792.022461], [147.11647, 38723.050781], [149.132309, 105446.671875], [161.132217, 51031.492188], [163.147491, 48726.890625], [175.147781, 71585.601562], [177.163589, 22526.876953], [189.163498, 69316.882812], [201.164154, 5783.218262], [203.179108, 48299.101562], [215.179321, 13055.430664], [222.8918, 4586.808105], [229.194565, 12202.345703], [259.241852, 9790.117188], [285.256897, 128608.976562], [303.8797, 6619.029785], [379.257721, 5899.070801], [392.261108, 6594.773926], [392.314758, 425856.15625], [410.346802, 5403.487793]], "ms2_explained_intensity": 0.7113}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.278000", "EXACTMASS": "417.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H39NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26H,4-14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427024", "EXTRACTSCAN": "1638", "SCANS": "527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "527", "INCHIAUX": "RAQVPROBGYZQRA-DEMKVUQYSA-N", "FORMULA": "C25H39NO2S", "SELFIES": "[C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0159-1940200000-f3820c1d363e213f0a1a"}, "peaks": [[67.054787, 50658.902344], [69.070488, 27601.949219], [72.077827, 15220.483398], [72.081467, 241425.65625], [77.039192, 14372.381836], [79.054863, 76123.8125], [81.07045, 360980.1875], [83.085953, 38680.765625], [85.242073, 13826.326172], [90.037567, 18450.935547], [91.054497, 108598.507812], [92.552948, 64687.613281], [93.07029, 239025.90625], [95.079697, 13412.254883], [95.085892, 336390.96875], [97.10128, 53251.710938], [104.58033, 12547.808594], [105.070099, 288433.34375], [107.085716, 345419.8125], [109.101311, 351587.28125], [111.080002, 21256.375], [111.117058, 16496.007812], [116.070633, 31397.679688], [117.069962, 94494.351562], [118.032051, 35652.386719], [118.086357, 700406.125], [118.094963, 27246.75], [119.085587, 374071.0], [121.101219, 512691.15625], [123.116882, 138953.140625], [125.095482, 13930.885742], [129.069641, 41549.8125], [131.085327, 301350.90625], [133.101044, 693103.75], [133.109863, 8518.527344], [135.116669, 283963.1875], [137.096146, 34412.957031], [137.132202, 49553.820312], [139.110687, 14606.021484], [143.085358, 88177.765625], [144.092987, 27394.619141], [145.100983, 369890.90625], [147.116577, 765277.1875], [147.126541, 13550.112305], [149.096329, 63214.1875], [149.132324, 448862.34375], [151.111603, 122087.585938], [151.147369, 38675.011719], [157.091797, 12412.120117], [157.101212, 132477.21875], [159.103058, 29707.533203], [159.116577, 908151.875], [161.094971, 13597.896484], [161.118607, 26591.806641], [161.132202, 575764.4375], [163.111465, 22433.6875], [163.147736, 375147.21875], [165.127792, 15104.964844], [165.163681, 31041.947266], [171.116623, 98556.40625], [172.123184, 14160.898438], [173.132156, 814837.0625], [175.147751, 282208.8125], [177.127045, 40440.410156], [177.163254, 74221.71875], [185.13237, 206989.0625], [186.139114, 18499.759766], [187.147858, 487258.90625], [189.1633, 127724.734375], [191.179245, 24016.759766], [198.139786, 18866.785156], [199.147949, 249647.25], [200.155533, 122508.1875], [201.163422, 288205.34375], [203.179153, 186393.3125], [213.147018, 10609.713867], [213.163315, 464002.53125], [213.183868, 25245.066406], [214.170441, 36195.457031], [215.178802, 133283.96875], [217.194351, 25598.0], [227.178909, 372808.875], [228.187164, 22574.453125], [241.194351, 85990.65625], [243.210205, 15376.819336], [254.202606, 25683.269531], [255.209793, 85440.960938], [257.224426, 66339.742188], [283.241394, 2863074.5], [285.247894, 21130.759766], [288.970673, 14104.810547], [301.251984, 179289.0], [418.279907, 138826.078125], [418.330109, 3120558.25], [481.436554, 13650.927734], [580.591003, 14742.503906], [860.963928, 16021.791016]], "ms2_explained_intensity": 0.8341}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.282000", "EXACTMASS": "417.27", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H39NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26H,4-14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427025", "EXTRACTSCAN": "1639", "SCANS": "528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "528", "INCHIAUX": "RAQVPROBGYZQRA-DEMKVUQYSA-N", "FORMULA": "C25H39NO2S", "SELFIES": "[C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014i-1600900000-cc8d82f3be06b18db12c"}, "peaks": [[58.17926, 156200.640625], [67.054771, 1046555.125], [67.22747, 175036.25], [69.070503, 618836.375], [70.065819, 11610217.0], [70.069054, 139045.015625], [79.054771, 991525.625], [81.070427, 5544861.0], [83.086029, 1650956.5], [91.054451, 437290.21875], [91.12973, 219221.46875], [92.548447, 377274.28125], [92.554497, 444796.84375], [93.070312, 3050404.25], [95.079697, 200229.5], [95.085907, 7506196.0], [95.092194, 198492.953125], [97.101433, 801587.25], [104.580917, 456932.28125], [105.070107, 1400315.25], [107.085747, 4312999.5], [107.0924, 391863.6875], [109.101372, 5125321.0], [111.11718, 349251.1875], [116.070686, 36816088.0], [116.087784, 297864.03125], [119.085617, 2347399.75], [121.101143, 5706416.0], [123.116867, 3394839.25], [131.085785, 263450.375], [133.100952, 2794938.75], [135.116608, 7057076.5], [137.132126, 1461708.375], [145.101425, 404273.4375], [147.116516, 3915173.25], [149.122635, 208671.859375], [149.132248, 9792473.0], [149.144394, 427925.6875], [151.148132, 409544.0625], [159.116684, 682315.0625], [161.132111, 4815964.0], [163.147766, 5815915.0], [173.132385, 735976.125], [175.147797, 8479737.0], [177.16362, 2534632.0], [187.14801, 648404.3125], [189.163422, 5680829.5], [191.17865, 249797.5], [194.233521, 209207.34375], [201.16362, 782801.75], [203.179062, 3742917.5], [215.17894, 822523.9375], [217.195267, 556467.25], [229.194199, 1169684.875], [239.108398, 193575.375], [243.20993, 677367.5], [259.241943, 888823.125], [283.240906, 2554454.75], [285.25708, 5705893.0], [301.25296, 257255.28125], [372.326569, 421577.03125], [418.180817, 440739.09375], [418.214142, 1234775.375], [418.23822, 918135.4375], [418.330475, 159887536.0], [418.424408, 778229.4375], [418.446838, 1085577.25], [565.03772, 248024.15625], [624.323547, 236513.390625]], "ms2_explained_intensity": 0.495}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.344000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427026", "EXTRACTSCAN": "1640", "SCANS": "529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "529", "INCHIAUX": "WWJFWKCYUGZMIN-KEFXUAAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-1930800000-99fdf8774175e5eb8c40"}, "peaks": [[63.39854, 10183.176758], [67.054962, 52247.117188], [69.070557, 67504.148438], [70.065727, 13818.716797], [79.054771, 56264.714844], [81.066147, 24796.78125], [81.07048, 265973.28125], [83.086121, 39266.929688], [86.096901, 87675.445312], [90.037613, 93761.421875], [91.05455, 89445.34375], [92.549103, 60751.390625], [92.555412, 22396.048828], [93.07032, 182432.671875], [95.085907, 263578.53125], [97.10154, 38313.878906], [104.053108, 269679.84375], [105.070137, 247317.5], [107.085732, 294892.59375], [108.07148, 30390.875], [109.065247, 13748.762695], [109.101318, 192241.203125], [111.897598, 12551.15918], [112.257629, 11942.866211], [117.069832, 79332.265625], [118.03196, 77538.617188], [118.622871, 11758.900391], [119.085609, 256896.28125], [119.093399, 20840.132812], [121.101212, 335798.1875], [123.116722, 147168.734375], [125.380257, 11195.004883], [129.070099, 33557.210938], [130.086273, 45049.542969], [131.085205, 214638.296875], [131.093857, 18971.736328], [132.101852, 199768.265625], [133.100952, 475753.46875], [135.116577, 217126.90625], [136.039078, 34618.742188], [137.13237, 58063.914062], [143.085052, 67315.0625], [144.092941, 20084.169922], [145.101044, 300377.90625], [147.116547, 560841.9375], [147.128433, 26559.667969], [149.09613, 39312.90625], [149.132416, 164631.984375], [151.111923, 38379.59375], [151.148422, 25712.181641], [157.101074, 130668.96875], [158.107559, 13580.868164], [159.116577, 571943.3125], [161.132156, 318717.125], [163.147781, 157689.15625], [165.163528, 22397.207031], [171.116592, 119269.382812], [173.132156, 377561.3125], [175.14798, 160112.234375], [177.163651, 115968.40625], [185.132156, 153768.5625], [186.140244, 19860.574219], [187.147751, 345549.5625], [189.163025, 106668.320312], [191.179291, 43746.5625], [199.147934, 197378.03125], [199.164719, 19271.789062], [200.155716, 65946.320312], [201.163666, 155410.640625], [203.178879, 94538.828125], [206.367767, 11849.943359], [213.163208, 337174.9375], [215.178879, 183755.953125], [217.195465, 45960.671875], [227.179108, 245821.109375], [229.195953, 18121.509766], [231.17511, 14539.313477], [241.194641, 87432.085938], [253.061523, 14544.599609], [254.202713, 31341.439453], [255.211014, 57107.851562], [257.225708, 26320.474609], [271.242035, 29596.988281], [283.241394, 569511.75], [283.274231, 19239.46875], [297.206512, 18716.287109], [297.256989, 586029.6875], [301.251862, 49353.253906], [315.079895, 27039.033203], [315.269684, 22149.40625], [372.855865, 14668.205078], [382.846191, 12677.381836], [404.216614, 17267.962891], [404.24234, 24196.382812], [404.297211, 773177.25], [432.172546, 42703.21875], [432.292816, 4930312.5], [432.346893, 890593.0625], [432.433563, 14534.383789], [475.233093, 13791.224609], [507.082275, 15814.801758], [574.887634, 16816.720703], [719.241272, 16145.171875], [751.256409, 13493.487305]], "ms2_explained_intensity": 0.5861}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427027", "EXTRACTSCAN": "1641", "SCANS": "530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "530", "INCHIAUX": "WWJFWKCYUGZMIN-KEFXUAAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2300900000-a0ce74a7c5322758b467"}, "peaks": [[52.479012, 95264.875], [59.049992, 3964711.5], [62.16362, 75376.507812], [65.380409, 95300.296875], [67.054817, 162062.734375], [70.062073, 165835.171875], [70.065819, 2775080.0], [71.105873, 106095.65625], [79.054733, 93284.890625], [81.070488, 520588.125], [83.086166, 138019.203125], [84.811897, 94612.0625], [85.911163, 99487.109375], [89.626343, 80080.179688], [89.714157, 85166.046875], [92.55088, 602273.75], [93.070198, 349636.96875], [94.789467, 106710.53125], [95.085869, 694541.6875], [105.070107, 271745.5625], [107.085716, 386513.375], [108.08445, 95308.859375], [109.101387, 396886.40625], [114.372093, 94700.351562], [116.070717, 6558548.5], [117.170517, 114883.796875], [119.085693, 219731.5], [121.101112, 534201.0625], [123.116783, 286696.40625], [133.100983, 258733.1875], [135.11705, 531756.8125], [137.131973, 149041.515625], [147.116867, 295885.03125], [149.132202, 708077.1875], [161.132431, 407540.625], [163.147842, 451982.59375], [175.147873, 883655.625], [189.164124, 520040.53125], [203.178833, 243705.515625], [214.071091, 115867.257812], [229.194702, 123166.445312], [237.432816, 101881.445312], [285.257263, 397384.34375], [386.340302, 286761.625], [400.320679, 400382.8125], [432.346313, 32151216.0]], "ms2_explained_intensity": 0.3324}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427028", "EXTRACTSCAN": "1642", "SCANS": "531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "531", "INCHIAUX": "WWJFWKCYUGZMIN-KEFXUAAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2300900000-95201499baff281de89c"}, "peaks": [[50.11515, 11301.37207], [51.051708, 12594.71582], [55.402809, 12034.592773], [58.416161, 13627.516602], [59.049961, 610803.25], [61.649979, 11827.90625], [67.05513, 17497.628906], [70.065811, 582869.9375], [81.07029, 64353.757812], [87.87748, 15805.193359], [92.549507, 58756.796875], [92.569504, 14780.22168], [93.070122, 48047.085938], [95.085922, 102137.945312], [97.167084, 13100.483398], [105.070229, 34820.597656], [107.085709, 72241.601562], [108.084587, 22214.609375], [109.101334, 60939.449219], [116.070702, 1453973.625], [116.082573, 22566.921875], [119.085442, 42725.175781], [121.100937, 77262.507812], [123.116653, 38464.945312], [133.101135, 52151.742188], [134.806412, 17056.949219], [135.11673, 64802.164062], [147.116577, 47512.050781], [149.132355, 83944.5625], [161.132172, 68591.546875], [163.147476, 36456.242188], [175.147888, 126490.914062], [177.163986, 29039.179688], [184.134689, 13293.670898], [189.163696, 65169.636719], [196.316589, 15224.692383], [203.179199, 45145.085938], [229.19635, 19071.554688], [235.06192, 15969.912109], [285.25708, 110949.953125], [386.340637, 28401.539062], [432.346222, 5546207.0], [432.468628, 46901.644531]], "ms2_explained_intensity": 0.346}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "454.327000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427029", "EXTRACTSCAN": "1643", "SCANS": "532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "532", "INCHIAUX": "WWJFWKCYUGZMIN-KEFXUAAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0f89-1940100000-adf9035d5950f84ac862"}, "peaks": [[63.32024, 8663.989258], [67.054787, 41653.410156], [69.070633, 17319.144531], [73.43605, 7978.368652], [79.054688, 62177.9375], [81.065598, 10369.908203], [81.070389, 326252.78125], [83.085899, 38111.28125], [91.05468, 84399.773438], [92.548897, 27170.902344], [93.070213, 159608.625], [95.080322, 17995.507812], [95.085938, 240491.296875], [97.064392, 10321.973633], [97.101418, 37635.667969], [105.070122, 255614.078125], [107.085693, 237418.53125], [109.094437, 12418.820312], [109.101387, 225609.671875], [111.116882, 10862.635742], [116.989067, 12147.405273], [117.070099, 55324.335938], [119.085579, 279507.15625], [121.101181, 367145.96875], [123.116783, 92621.398438], [129.06955, 33042.945312], [131.085327, 199565.75], [133.100967, 492030.4375], [133.11113, 20895.253906], [135.116547, 214162.390625], [136.039078, 108532.460938], [137.095718, 24136.527344], [137.13208, 52095.0625], [138.052322, 40649.957031], [143.08551, 62834.292969], [144.093063, 21415.664062], [145.10083, 241672.765625], [145.837753, 10203.125977], [147.116531, 531711.75], [147.128403, 25412.240234], [149.095734, 34126.679688], [149.132187, 391805.1875], [149.144135, 14787.569336], [151.111221, 108902.984375], [151.147903, 35209.953125], [152.03389, 30475.0], [154.036957, 17376.773438], [154.04953, 345936.09375], [154.059616, 7042.668457], [157.100891, 93545.03125], [159.103165, 25619.972656], [159.116531, 607100.5], [159.126541, 11622.958008], [161.09581, 15036.217773], [161.118576, 18762.900391], [161.132065, 416794.4375], [163.111282, 11596.196289], [163.147736, 303400.65625], [165.126953, 14066.575195], [165.163269, 47315.84375], [171.116104, 66069.84375], [173.132034, 500614.78125], [173.14711, 24150.498047], [175.14769, 242283.96875], [177.127014, 24889.302734], [177.163345, 67383.367188], [180.065323, 55176.527344], [183.117279, 11987.724609], [185.131882, 144491.890625], [186.13974, 20702.052734], [187.147659, 328207.4375], [189.162811, 123803.992188], [199.147842, 142372.0], [200.155991, 50677.84375], [201.163727, 171664.609375], [203.178955, 145275.546875], [213.16333, 304134.59375], [214.169769, 17348.179688], [215.178604, 108909.203125], [217.19429, 31185.40625], [227.178741, 231263.0625], [228.186462, 12727.355469], [229.19545, 18464.175781], [239.17749, 12615.286133], [241.194214, 54940.507812], [243.210205, 15026.079102], [254.201218, 23097.427734], [255.209305, 38639.863281], [257.225922, 28415.800781], [273.258575, 16040.331055], [283.241272, 2410901.25], [283.306213, 17479.441406], [285.257385, 67253.867188], [301.252075, 153681.140625], [329.100464, 10704.850586], [386.344086, 11412.481445], [408.323883, 37300.476562], [454.335876, 1143987.875], [718.122559, 14349.033203]], "ms2_explained_intensity": 0.901}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "449.371000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427030", "EXTRACTSCAN": "1644", "SCANS": "533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "533", "INCHIAUX": "WWJFWKCYUGZMIN-KEFXUAAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-1900700000-6518957cb58ee6423717"}, "peaks": [[62.36927, 5821.252441], [64.599869, 5060.464844], [67.055061, 30942.208984], [68.801132, 5196.960938], [69.070473, 7394.668945], [70.06572, 25917.544922], [78.35463, 5214.738281], [79.054848, 22722.875], [81.070419, 121824.179688], [82.827919, 6176.329102], [83.086052, 32906.796875], [84.044907, 180890.65625], [84.049637, 13072.057617], [84.08123, 9815.374023], [87.055733, 16438.304688], [88.039787, 16600.556641], [91.054657, 13670.338867], [92.210892, 5556.152832], [92.552002, 26517.802734], [93.070236, 78208.6875], [95.049217, 6484.755859], [95.079681, 7018.088379], [95.085876, 169205.609375], [97.101631, 15265.538086], [101.071327, 46081.382812], [102.055161, 84108.648438], [105.070091, 47626.011719], [107.085693, 104815.796875], [109.10141, 117644.125], [115.086639, 46664.171875], [116.07061, 40082.765625], [119.085564, 53731.746094], [121.101227, 135977.828125], [123.11676, 96057.15625], [130.049744, 995171.625], [130.086151, 10586.858398], [131.084946, 8621.011719], [133.101181, 74388.351562], [135.116608, 167528.953125], [135.127197, 7860.144531], [137.131546, 34407.03125], [145.100891, 9237.639648], [147.076141, 759282.1875], [147.116333, 101147.921875], [148.060654, 8527.776367], [149.132263, 225709.875], [149.144379, 10453.900391], [151.147369, 10607.332031], [159.116623, 19194.859375], [161.132187, 123737.664062], [163.147781, 133031.234375], [166.934677, 6965.394531], [168.300095, 7587.657715], [170.568756, 5799.428711], [175.133286, 12057.775391], [175.147812, 189778.40625], [175.163116, 11356.706055], [177.162903, 57066.011719], [187.147873, 12820.530273], [189.163391, 159666.765625], [201.163208, 21564.056641], [203.17897, 106295.046875], [215.17868, 29797.064453], [218.378128, 7761.240723], [229.19426, 31263.328125], [243.208633, 9741.44043], [259.241241, 25201.505859], [283.240997, 14621.152344], [285.256989, 189484.765625], [378.511078, 6514.321777], [390.297485, 47516.882812], [403.331848, 29120.132812], [408.75769, 6604.432617], [431.278534, 15086.458984], [431.361633, 43033.265625], [432.348663, 54755.851562], [449.334717, 3096699.25], [449.501373, 12184.036133], [450.303711, 6754.020996], [516.667175, 6793.784668], [717.980042, 8142.969238], [732.037231, 9376.410156], [732.176819, 6765.776855], [823.691528, 7666.45166]], "ms2_explained_intensity": 0.6074}, {"metadata": {"COMPOUND_NAME": "Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.341000", "EXACTMASS": "504.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t19?,21?,24-,25+,26-,27-,29?,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427031", "EXTRACTSCAN": "1645", "SCANS": "534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "534", "INCHIAUX": "ZBPBSTWMYHKSKV-RSKGQTJNSA-N", "FORMULA": "C32H44N2O3", "SELFIES": "[C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a5j-1920010000-a002d2848360516d7a21"}, "peaks": [[55.055, 6049.333984], [56.146488, 9044.257812], [56.148891, 24077.847656], [67.054688, 20154.796875], [69.07048, 11374.336914], [79.054672, 34126.386719], [81.066093, 9196.976562], [81.07045, 117764.125], [82.08918, 6391.121582], [83.086273, 5741.383301], [87.326637, 5366.05957], [89.198097, 5577.51123], [91.05452, 38332.914062], [92.550873, 35297.957031], [93.070259, 72596.789062], [95.080292, 9276.479492], [95.085907, 108176.414062], [97.101479, 14703.382812], [105.070137, 119064.40625], [107.085762, 113662.664062], [109.094299, 7126.412598], [109.101334, 87429.726562], [115.053787, 6854.274902], [117.057503, 9010.893555], [117.069946, 39504.535156], [118.065132, 55356.707031], [119.077682, 9489.291992], [119.085617, 104323.976562], [121.101158, 144866.078125], [123.116676, 29788.335938], [129.069595, 13446.584961], [131.08519, 82135.695312], [132.070648, 10030.313477], [132.080536, 113456.46875], [133.091309, 10445.404297], [133.100983, 177589.125], [135.116577, 74070.398438], [137.131943, 10743.916992], [142.064774, 7625.946289], [142.077545, 8041.223633], [143.074722, 6983.609375], [143.084732, 34538.144531], [144.080627, 60741.039062], [144.092499, 15630.163086], [145.101028, 109675.992188], [146.059845, 316356.375], [146.070343, 6609.325684], [147.116608, 210671.25], [147.128372, 10688.65625], [149.095688, 12428.332031], [149.132065, 95664.789062], [151.111404, 18180.503906], [151.14827, 7874.882324], [157.101166, 46731.660156], [158.108566, 8736.201172], [159.091171, 25976.595703], [159.116547, 204522.390625], [161.132034, 140312.859375], [163.111465, 7363.559082], [163.147842, 81144.414062], [165.16394, 8347.323242], [170.059982, 19794.212891], [171.116409, 34093.820312], [173.132217, 181869.078125], [175.148087, 59665.199219], [177.127014, 12650.651367], [177.163635, 18723.966797], [185.132141, 49650.480469], [186.139984, 8345.959961], [187.147614, 120086.539062], [188.070282, 882150.125], [189.163315, 24036.222656], [199.147491, 48587.585938], [200.155487, 25646.25], [201.1633, 56276.21875], [203.178787, 31056.552734], [205.096878, 362283.21875], [211.148743, 7176.175781], [213.163269, 90640.03125], [215.178909, 36480.664062], [227.178589, 71994.234375], [241.193939, 24171.824219], [254.203384, 8515.568359], [255.210114, 11591.151367], [257.226776, 7222.673828], [283.208588, 11033.936523], [283.241333, 474931.3125], [283.273651, 12941.371094], [301.252686, 30308.683594], [374.268036, 73162.710938], [505.341034, 463926.65625]], "ms2_explained_intensity": 0.8998}, {"metadata": {"COMPOUND_NAME": "Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.341000", "EXACTMASS": "504.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t19?,21?,24-,25+,26-,27-,29?,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427032", "EXTRACTSCAN": "1646", "SCANS": "535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "535", "INCHIAUX": "ZBPBSTWMYHKSKV-RSKGQTJNSA-N", "FORMULA": "C32H44N2O3", "SELFIES": "[C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a5i-1930000000-e1203c76e411b15af0ec"}, "peaks": [[50.92627, 4723.970215], [53.860168, 6054.939941], [55.054852, 10029.055664], [56.14883, 33040.859375], [65.992989, 5333.581543], [67.054688, 25400.474609], [67.434113, 5099.813965], [69.070267, 17821.693359], [79.054733, 42041.703125], [81.066116, 9686.380859], [81.070381, 140669.015625], [83.085991, 10929.62793], [83.519478, 5993.740723], [87.256798, 6294.368652], [91.05455, 61272.113281], [92.54998, 32499.701172], [93.065079, 8932.551758], [93.070312, 109453.53125], [93.427582, 6487.352051], [95.080437, 10212.795898], [95.08593, 138749.390625], [97.101173, 18238.546875], [105.070129, 148675.65625], [107.085732, 136774.09375], [109.101334, 103355.34375], [115.054367, 9372.248047], [117.056892, 9959.478516], [117.069969, 36662.710938], [118.065147, 64504.828125], [119.077713, 11478.890625], [119.085587, 167187.0625], [121.093163, 10975.117188], [121.101151, 146917.84375], [123.11692, 46383.910156], [129.06987, 18014.494141], [131.085464, 127715.023438], [132.080612, 165837.046875], [133.100998, 235230.03125], [135.116653, 92202.640625], [137.095215, 8269.697266], [137.131973, 15491.931641], [142.065094, 15320.183594], [143.074448, 6557.717285], [143.085312, 33662.769531], [144.080444, 69773.96875], [144.092392, 15359.707031], [145.100922, 155696.875], [146.059799, 366948.46875], [146.069183, 5612.076172], [147.116592, 270982.65625], [147.128433, 13063.017578], [149.096115, 14298.371094], [149.132248, 111526.65625], [151.111725, 38221.382812], [157.100906, 63046.988281], [159.091125, 25826.529297], [159.116623, 289779.09375], [159.127579, 4717.861328], [159.130402, 7772.331543], [161.132202, 140113.3125], [163.112381, 10475.743164], [163.147583, 102577.085938], [165.126419, 6278.072266], [165.163361, 10018.03418], [167.920227, 7274.583984], [170.059616, 24014.984375], [171.115845, 54575.328125], [172.124176, 8159.259766], [173.132172, 231687.046875], [175.14769, 91374.796875], [177.127655, 8209.459961], [177.162842, 22424.572266], [183.117096, 7646.007324], [185.132126, 97266.976562], [186.140625, 8682.679688], [187.147903, 158035.609375], [188.070236, 1162793.0], [189.163452, 36651.019531], [197.132019, 8042.01416], [198.140274, 7022.136719], [199.147888, 83313.359375], [200.155701, 51186.914062], [201.163269, 81497.757812], [203.179123, 38901.886719], [205.096771, 507310.46875], [205.116714, 14230.510742], [213.163376, 144614.875], [215.179199, 68043.4375], [217.194809, 9407.511719], [227.156647, 9548.587891], [227.178864, 159472.578125], [228.186523, 9267.676758], [241.194336, 15407.265625], [243.211029, 7821.532227], [244.933029, 8370.561523], [255.210571, 17959.320312], [257.226318, 19973.242188], [283.241272, 681198.6875], [301.250702, 37672.292969], [374.267944, 93970.273438], [488.31546, 18875.402344], [505.341095, 572579.9375], [515.911438, 6632.05957]], "ms2_explained_intensity": 0.9053}, {"metadata": {"COMPOUND_NAME": "Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.342000", "EXACTMASS": "504.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t19?,21?,24-,25+,26-,27-,29?,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427033", "EXTRACTSCAN": "1647", "SCANS": "536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "536", "INCHIAUX": "ZBPBSTWMYHKSKV-RSKGQTJNSA-N", "FORMULA": "C32H44N2O3", "SELFIES": "[C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001r-1960010000-5012a41ad4c9190fad5c"}, "peaks": [[75.31163, 6039.438477], [79.054703, 20454.933594], [81.070473, 252748.859375], [84.201393, 5657.549805], [91.054466, 16556.123047], [92.549973, 27835.255859], [93.070282, 34301.109375], [95.086037, 39614.300781], [97.101273, 12435.885742], [105.070107, 43421.878906], [107.085609, 41899.179688], [109.101303, 36828.855469], [117.069794, 8842.014648], [118.06488, 9502.801758], [119.085426, 33415.78125], [119.228142, 4796.755371], [121.101532, 37243.390625], [123.116707, 13910.989258], [131.085709, 31890.210938], [131.094025, 5301.391113], [132.080612, 26029.728516], [133.100891, 66075.015625], [135.116562, 42034.128906], [144.08049, 18939.064453], [145.10144, 48008.730469], [146.059845, 138453.0], [147.116455, 74176.304688], [149.132156, 56935.324219], [157.101028, 14290.540039], [159.091736, 13088.022461], [159.116699, 79982.523438], [161.132446, 73140.023438], [163.147263, 18124.041016], [165.127136, 6580.994629], [170.05954, 7598.881348], [171.11734, 7935.489746], [173.132202, 98260.265625], [175.147797, 66950.367188], [177.1633, 6776.654785], [185.132355, 16698.681641], [187.147766, 127231.171875], [187.706085, 7446.132812], [188.052841, 12575.758789], [188.070267, 564089.625], [189.163467, 69491.578125], [199.147949, 31231.632812], [201.16362, 62944.789062], [203.179169, 23113.296875], [205.096848, 254444.421875], [213.162857, 33384.054688], [215.179214, 36280.433594], [217.195114, 23228.195312], [227.179214, 57448.949219], [241.19519, 14124.808594], [255.210068, 16243.595703], [257.226349, 17757.65625], [283.241425, 878848.8125], [301.25174, 76643.507812], [374.266785, 10408.19043], [505.279907, 5199.994629], [505.341003, 216129.953125], [719.253662, 6721.15918], [728.579529, 7036.875], [838.212952, 8200.368164], [855.43689, 7172.590332]], "ms2_explained_intensity": 0.9238}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427034", "EXTRACTSCAN": "1648", "SCANS": "537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "537", "INCHIAUX": "XXQACNSTCCXXCP-CJEYYUGESA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2910700000-51ab9ac7c42a46460951"}, "peaks": [[70.065842, 32105.958984], [72.081573, 8924.868164], [79.054749, 5293.764648], [81.070427, 30581.681641], [85.08297, 4714.068848], [88.0149, 4922.872559], [92.552818, 36832.382812], [93.070213, 5440.683105], [105.070061, 5696.417969], [107.085716, 8772.21582], [112.08696, 13900.355469], [114.102913, 33480.011719], [116.070686, 34002.945312], [123.11602, 4680.201172], [130.097366, 21808.478516], [133.100525, 10164.994141], [145.101669, 8860.80957], [147.116989, 12383.425781], [158.092056, 50443.257812], [159.116409, 9244.588867], [161.131805, 9172.754883], [163.147583, 6289.266113], [173.132645, 7716.151367], [175.118561, 140518.453125], [187.147461, 11069.460938], [201.163452, 10374.428711], [254.771591, 5869.403809], [283.240173, 32871.859375], [301.25174, 7575.544922], [372.325317, 13818.150391], [416.313385, 26792.322266], [457.351135, 31695.519531], [475.363037, 272587.625], [541.833679, 6150.005371], [698.494629, 5757.453125], [719.154724, 7769.07666]], "ms2_explained_intensity": 0.5942}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427035", "EXTRACTSCAN": "1649", "SCANS": "538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "538", "INCHIAUX": "XXQACNSTCCXXCP-CJEYYUGESA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2910500000-6887af56c8e0e47ae335"}, "peaks": [[52.818039, 32142.929688], [58.244942, 4357.888672], [60.056252, 15012.15625], [67.054802, 5087.495605], [67.432213, 4698.324219], [70.065804, 86355.296875], [71.049751, 5568.512695], [72.081528, 36060.410156], [81.070374, 19225.148438], [91.054489, 11569.959961], [91.357773, 4383.141602], [92.553009, 21401.828125], [93.07016, 16333.424805], [95.085739, 22949.558594], [97.076363, 22017.800781], [98.060249, 6108.883301], [101.081093, 5408.01123], [105.070091, 21735.570312], [107.085632, 20268.628906], [109.101357, 19124.925781], [112.087158, 74415.4375], [114.102669, 159351.625], [116.07058, 88894.453125], [116.529617, 5369.04834], [117.069641, 5952.924805], [119.085487, 24279.623047], [121.101334, 14266.37793], [123.117538, 7738.349609], [130.097412, 70166.820312], [131.085342, 25038.927734], [133.100845, 35368.828125], [135.116425, 10647.732422], [143.085419, 8034.713379], [145.101089, 20874.300781], [147.11644, 36033.773438], [149.13176, 7312.957031], [149.457626, 6428.01416], [158.092072, 171023.578125], [159.116501, 40423.472656], [161.132065, 18597.201172], [163.147842, 11729.396484], [171.116974, 6782.314941], [173.131836, 34684.183594], [175.118515, 66856.992188], [175.147095, 11513.789062], [185.132355, 14175.041992], [187.148254, 11278.196289], [199.148117, 10136.371094], [200.154297, 7009.409668], [201.164612, 8827.055664], [215.178665, 7301.272461], [227.17897, 32946.878906], [247.446793, 6930.371582], [271.794403, 5994.239746], [283.240997, 52302.164062], [372.325897, 13800.428711], [373.912231, 6469.35791], [416.266205, 6212.492188], [416.313721, 33885.808594], [429.358521, 13199.0625], [429.532257, 6318.576172], [431.37439, 26014.470703], [453.838776, 5922.97998], [457.352783, 19806.666016], [470.800415, 6102.00293], [475.363007, 589037.875]], "ms2_explained_intensity": 0.6576}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427036", "EXTRACTSCAN": "1650", "SCANS": "539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "539", "INCHIAUX": "XXQACNSTCCXXCP-CJEYYUGESA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2900500000-04b49bea1296498a6e75"}, "peaks": [[52.815311, 17446.425781], [52.818001, 158009.484375], [60.056259, 68984.140625], [64.675323, 14290.111328], [70.06208, 27011.443359], [70.065788, 435028.0625], [71.865143, 17574.492188], [72.081459, 165862.359375], [79.054642, 26813.367188], [81.070396, 154142.515625], [87.079399, 15429.026367], [91.054466, 40699.664062], [92.547943, 29573.072266], [92.554283, 44843.710938], [93.070107, 62033.40625], [95.085808, 103675.65625], [97.076378, 96734.671875], [98.05999, 26576.535156], [103.551239, 15324.158203], [105.070084, 102258.15625], [107.085518, 108200.039062], [109.101402, 70826.585938], [110.49157, 14977.386719], [112.087029, 345699.53125], [113.071159, 18423.720703], [114.102707, 747713.4375], [116.062691, 35142.457031], [116.07061, 465926.84375], [116.078796, 24452.291016], [117.070221, 30500.970703], [119.085518, 112405.351562], [121.101097, 85355.101562], [123.117462, 26864.439453], [129.070068, 21584.707031], [130.09729, 315935.5625], [131.085358, 93021.179688], [133.100876, 129062.21875], [135.116501, 47565.351562], [140.081909, 18344.017578], [143.085358, 26693.935547], [145.100723, 83636.828125], [147.116516, 168783.578125], [149.132233, 69250.554688], [157.100754, 46536.984375], [158.078552, 24645.232422], [158.092102, 851275.8125], [158.105576, 24240.423828], [159.116638, 148206.546875], [161.132126, 75517.265625], [163.148087, 51259.265625], [171.116394, 27898.791016], [173.131912, 141789.65625], [175.118576, 481262.1875], [175.147736, 54227.046875], [184.068527, 16096.297852], [185.132599, 44296.058594], [186.14183, 16770.800781], [187.147842, 64272.011719], [189.163284, 20604.546875], [199.147812, 35981.183594], [201.163849, 41073.480469], [213.163406, 66452.125], [215.179779, 29493.142578], [227.179031, 84220.515625], [283.241394, 216529.203125], [294.433533, 18097.476562], [320.910217, 16711.339844], [349.460144, 16836.349609], [372.324371, 82034.28125], [387.829346, 17137.955078], [398.303406, 20110.914062], [410.664276, 18797.222656], [415.327942, 20770.123047], [416.314728, 246517.46875], [429.356964, 52755.308594], [431.372559, 99743.054688], [457.350677, 71373.257812], [458.335815, 16395.855469], [475.363068, 2974839.25]], "ms2_explained_intensity": 0.6784}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.341000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427037", "EXTRACTSCAN": "1651", "SCANS": "540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "540", "INCHIAUX": "SHIXGYZTUZQEKU-MWPZAUJUSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1920400000-2576cd7156506a41d697"}, "peaks": [[50.580261, 6294.555664], [51.548962, 7203.029297], [56.614399, 5903.867188], [64.875603, 8458.920898], [67.054832, 14817.412109], [69.070663, 11678.678711], [69.803932, 7601.699219], [70.065804, 230177.109375], [76.108223, 8228.470703], [76.780289, 8152.165527], [79.054703, 25954.107422], [81.066948, 6349.529297], [81.070473, 75732.65625], [82.949127, 6568.474121], [91.054611, 27513.742188], [91.1586, 7526.875488], [92.54808, 24161.851562], [92.554688, 28641.296875], [93.070358, 67705.804688], [95.085854, 108034.351562], [102.47197, 8017.395508], [105.070137, 87923.742188], [107.079018, 10614.577148], [107.085777, 103908.929688], [109.101501, 78058.09375], [115.086708, 222732.734375], [116.070671, 401100.4375], [117.069733, 25906.84375], [119.085602, 88103.429688], [121.101089, 119661.421875], [123.116707, 34257.5], [129.07019, 11788.046875], [131.085526, 84235.054688], [133.099182, 155230.84375], [135.116516, 74362.320312], [137.133087, 16697.259766], [143.085114, 25804.427734], [144.092697, 11539.733398], [145.100952, 106048.523438], [147.116577, 198772.75], [147.128281, 11103.474609], [149.095703, 17219.984375], [149.132263, 109316.671875], [151.111298, 24112.677734], [151.147705, 11824.098633], [157.100983, 59265.011719], [159.116516, 198603.234375], [159.129013, 15255.923828], [161.132126, 143676.25], [163.147614, 91434.875], [167.280701, 7220.540527], [171.11644, 38571.972656], [173.132126, 187982.921875], [175.147949, 54475.285156], [177.127914, 9933.71875], [177.16362, 24958.0625], [185.13205, 51307.808594], [187.147522, 112203.328125], [189.163071, 25037.810547], [199.147629, 52356.234375], [200.15538, 37223.265625], [201.163071, 58290.308594], [203.179199, 29088.333984], [213.16304, 84567.375], [215.178955, 33570.949219], [227.178787, 92099.90625], [241.19577, 14778.674805], [283.209595, 11145.28418], [283.241364, 442163.84375], [283.273926, 11135.222656], [301.252472, 19097.980469], [318.278656, 31221.726562], [334.101593, 9632.618164], [334.144348, 7892.842285], [380.095184, 7648.198242], [415.330536, 116214.765625], [416.262421, 5198.592773], [416.314606, 143935.15625], [433.341461, 1396701.25]], "ms2_explained_intensity": 0.722}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.341000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427038", "EXTRACTSCAN": "1652", "SCANS": "541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "541", "INCHIAUX": "SHIXGYZTUZQEKU-MWPZAUJUSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-2930200000-fb1c743b8a667cb55b7a"}, "peaks": [[62.053532, 4427.791992], [70.06572, 9052.901367], [79.054688, 5621.70166], [81.070396, 53047.53125], [81.298401, 4862.571777], [87.055687, 16444.078125], [91.054512, 8803.97168], [92.548508, 12177.6875], [92.554787, 17805.107422], [93.070297, 14787.729492], [95.085709, 16172.421875], [99.25679, 5504.185059], [105.069832, 21727.804688], [105.618958, 5103.794434], [107.08551, 16720.054688], [109.101418, 17075.871094], [115.086777, 8285.0625], [116.03421, 7410.456055], [116.070557, 16922.207031], [119.085403, 19547.025391], [121.101707, 26669.705078], [123.116631, 6496.054688], [131.085373, 17364.435547], [133.060623, 148799.890625], [133.101318, 30525.042969], [135.11618, 21221.951172], [145.100876, 21274.570312], [147.116455, 42019.652344], [149.132263, 23505.484375], [151.111847, 5198.828125], [152.051544, 5483.323242], [157.100967, 7466.169434], [159.11676, 47871.664062], [161.132095, 25072.072266], [163.110916, 5294.577637], [163.148071, 16600.576172], [170.403976, 5848.242676], [173.131989, 38082.070312], [175.147614, 27628.892578], [177.162949, 8055.224121], [185.132599, 12997.165039], [187.147278, 23939.755859], [199.147766, 14758.413086], [201.163116, 15395.499023], [210.82196, 6159.245605], [213.162903, 25680.988281], [215.180038, 5903.414062], [227.179031, 17965.164062], [283.241302, 195026.609375], [283.264496, 5563.433105], [301.251587, 22273.869141], [433.300568, 162006.546875], [518.13147, 5510.8125], [623.022339, 5941.167969], [831.049438, 6162.021484]], "ms2_explained_intensity": 0.8153}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.342000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427039", "EXTRACTSCAN": "1653", "SCANS": "542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "542", "INCHIAUX": "SHIXGYZTUZQEKU-MWPZAUJUSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00lr-1920300000-50556af1d3df78ee4622"}, "peaks": [[52.675228, 4591.473633], [67.054848, 5301.612793], [69.070312, 7055.589844], [70.065781, 54056.773438], [79.054688, 6953.229492], [81.070457, 23845.164062], [87.356903, 5378.363281], [91.054779, 6600.543457], [92.552727, 28107.257812], [93.070236, 21544.144531], [95.085739, 30932.511719], [105.070129, 38080.511719], [107.085373, 24004.625], [109.101334, 20778.259766], [115.086708, 95656.1875], [116.070763, 106095.40625], [117.069962, 10485.675781], [119.085709, 36564.214844], [121.101219, 35486.828125], [123.116737, 8599.793945], [131.085236, 21836.429688], [133.098236, 56909.375], [135.116608, 16995.621094], [145.100998, 27717.1875], [147.116409, 58326.515625], [149.094894, 5957.593262], [149.132355, 23381.257812], [151.111404, 6897.029297], [157.101242, 16942.066406], [159.116592, 58926.304688], [161.132324, 32000.929688], [163.147888, 24052.300781], [171.116165, 8734.603516], [173.132385, 61002.871094], [175.148193, 16493.738281], [177.163757, 6386.740234], [178.021179, 4725.350098], [185.131943, 21862.984375], [187.147964, 28326.804688], [189.164062, 5044.999512], [199.147629, 18820.357422], [200.155579, 10952.704102], [201.163605, 17976.597656], [202.96991, 6521.98291], [203.17894, 15453.226562], [210.428177, 5107.15625], [213.162979, 26817.513672], [215.179199, 13555.750977], [227.17868, 48245.695312], [283.24118, 135391.671875], [283.273651, 5585.89209], [301.250916, 11437.78125], [318.280701, 7619.71875], [401.875671, 5952.354004], [408.282715, 6269.619141], [415.331573, 58056.757812], [416.312714, 26410.455078], [433.341553, 273814.90625]], "ms2_explained_intensity": 0.8073}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427040", "EXTRACTSCAN": "1654", "SCANS": "543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "543", "INCHIAUX": "SFMBFZSRWUGMCZ-CJEYYUGESA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2910700000-51ab9ac7c42a46460951"}, "peaks": [[70.065842, 32105.958984], [72.081573, 8924.868164], [79.054749, 5293.764648], [81.070427, 30581.681641], [85.08297, 4714.068848], [88.0149, 4922.872559], [92.552818, 36832.382812], [93.070213, 5440.683105], [105.070061, 5696.417969], [107.085716, 8772.21582], [112.08696, 13900.355469], [114.102913, 33480.011719], [116.070686, 34002.945312], [123.11602, 4680.201172], [130.097366, 21808.478516], [133.100525, 10164.994141], [145.101669, 8860.80957], [147.116989, 12383.425781], [158.092056, 50443.257812], [159.116409, 9244.588867], [161.131805, 9172.754883], [163.147583, 6289.266113], [173.132645, 7716.151367], [175.118561, 140518.453125], [187.147461, 11069.460938], [201.163452, 10374.428711], [254.771591, 5869.403809], [283.240173, 32871.859375], [301.25174, 7575.544922], [372.325317, 13818.150391], [416.313385, 26792.322266], [457.351135, 31695.519531], [475.363037, 272587.625], [541.833679, 6150.005371], [698.494629, 5757.453125], [719.154724, 7769.07666]], "ms2_explained_intensity": 0.5942}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427041", "EXTRACTSCAN": "1655", "SCANS": "544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "544", "INCHIAUX": "SFMBFZSRWUGMCZ-CJEYYUGESA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2910500000-6887af56c8e0e47ae335"}, "peaks": [[52.818039, 32142.929688], [58.244942, 4357.888672], [60.056252, 15012.15625], [67.054802, 5087.495605], [67.432213, 4698.324219], [70.065804, 86355.296875], [71.049751, 5568.512695], [72.081528, 36060.410156], [81.070374, 19225.148438], [91.054489, 11569.959961], [91.357773, 4383.141602], [92.553009, 21401.828125], [93.07016, 16333.424805], [95.085739, 22949.558594], [97.076363, 22017.800781], [98.060249, 6108.883301], [101.081093, 5408.01123], [105.070091, 21735.570312], [107.085632, 20268.628906], [109.101357, 19124.925781], [112.087158, 74415.4375], [114.102669, 159351.625], [116.07058, 88894.453125], [116.529617, 5369.04834], [117.069641, 5952.924805], [119.085487, 24279.623047], [121.101334, 14266.37793], [123.117538, 7738.349609], [130.097412, 70166.820312], [131.085342, 25038.927734], [133.100845, 35368.828125], [135.116425, 10647.732422], [143.085419, 8034.713379], [145.101089, 20874.300781], [147.11644, 36033.773438], [149.13176, 7312.957031], [149.457626, 6428.01416], [158.092072, 171023.578125], [159.116501, 40423.472656], [161.132065, 18597.201172], [163.147842, 11729.396484], [171.116974, 6782.314941], [173.131836, 34684.183594], [175.118515, 66856.992188], [175.147095, 11513.789062], [185.132355, 14175.041992], [187.148254, 11278.196289], [199.148117, 10136.371094], [200.154297, 7009.409668], [201.164612, 8827.055664], [215.178665, 7301.272461], [227.17897, 32946.878906], [247.446793, 6930.371582], [271.794403, 5994.239746], [283.240997, 52302.164062], [372.325897, 13800.428711], [373.912231, 6469.35791], [416.266205, 6212.492188], [416.313721, 33885.808594], [429.358521, 13199.0625], [429.532257, 6318.576172], [431.37439, 26014.470703], [453.838776, 5922.97998], [457.352783, 19806.666016], [470.800415, 6102.00293], [475.363007, 589037.875]], "ms2_explained_intensity": 0.6576}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427042", "EXTRACTSCAN": "1656", "SCANS": "545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "545", "INCHIAUX": "SFMBFZSRWUGMCZ-CJEYYUGESA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2900500000-04b49bea1296498a6e75"}, "peaks": [[52.815311, 17446.425781], [52.818001, 158009.484375], [60.056259, 68984.140625], [64.675323, 14290.111328], [70.06208, 27011.443359], [70.065788, 435028.0625], [71.865143, 17574.492188], [72.081459, 165862.359375], [79.054642, 26813.367188], [81.070396, 154142.515625], [87.079399, 15429.026367], [91.054466, 40699.664062], [92.547943, 29573.072266], [92.554283, 44843.710938], [93.070107, 62033.40625], [95.085808, 103675.65625], [97.076378, 96734.671875], [98.05999, 26576.535156], [103.551239, 15324.158203], [105.070084, 102258.15625], [107.085518, 108200.039062], [109.101402, 70826.585938], [110.49157, 14977.386719], [112.087029, 345699.53125], [113.071159, 18423.720703], [114.102707, 747713.4375], [116.062691, 35142.457031], [116.07061, 465926.84375], [116.078796, 24452.291016], [117.070221, 30500.970703], [119.085518, 112405.351562], [121.101097, 85355.101562], [123.117462, 26864.439453], [129.070068, 21584.707031], [130.09729, 315935.5625], [131.085358, 93021.179688], [133.100876, 129062.21875], [135.116501, 47565.351562], [140.081909, 18344.017578], [143.085358, 26693.935547], [145.100723, 83636.828125], [147.116516, 168783.578125], [149.132233, 69250.554688], [157.100754, 46536.984375], [158.078552, 24645.232422], [158.092102, 851275.8125], [158.105576, 24240.423828], [159.116638, 148206.546875], [161.132126, 75517.265625], [163.148087, 51259.265625], [171.116394, 27898.791016], [173.131912, 141789.65625], [175.118576, 481262.1875], [175.147736, 54227.046875], [184.068527, 16096.297852], [185.132599, 44296.058594], [186.14183, 16770.800781], [187.147842, 64272.011719], [189.163284, 20604.546875], [199.147812, 35981.183594], [201.163849, 41073.480469], [213.163406, 66452.125], [215.179779, 29493.142578], [227.179031, 84220.515625], [283.241394, 216529.203125], [294.433533, 18097.476562], [320.910217, 16711.339844], [349.460144, 16836.349609], [372.324371, 82034.28125], [387.829346, 17137.955078], [398.303406, 20110.914062], [410.664276, 18797.222656], [415.327942, 20770.123047], [416.314728, 246517.46875], [429.356964, 52755.308594], [431.372559, 99743.054688], [457.350677, 71373.257812], [458.335815, 16395.855469], [475.363068, 2974839.25]], "ms2_explained_intensity": 0.6784}, {"metadata": {"COMPOUND_NAME": "Serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "406.294000", "EXACTMASS": "405.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H39NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25-26H,4-13H2,1-3H3,(H,28,29)/t14?,15?,17-,18+,19-,20-,21?,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427043", "EXTRACTSCAN": "1657", "SCANS": "546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "546", "INCHIAUX": "PCEUMYKYONHKBM-IIANGFRRSA-N", "FORMULA": "C24H39NO4", "SELFIES": "[C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-053r-2940100000-d89f011f0dde3b49903f"}, "peaks": [[55.98555, 3996.082275], [67.054817, 11985.368164], [69.640694, 4309.168945], [76.026527, 5244.379395], [79.05471, 8621.828125], [81.070374, 38775.339844], [91.054863, 5579.173828], [92.547813, 7747.958496], [92.554077, 22628.017578], [93.070137, 17229.050781], [95.085739, 22162.611328], [105.069908, 24673.253906], [106.050217, 32366.53125], [107.085663, 21872.931641], [109.101067, 17039.855469], [117.069679, 8950.337891], [119.085457, 23680.253906], [121.101143, 28045.136719], [123.116699, 7921.792969], [131.085236, 22454.964844], [133.100861, 36483.808594], [135.116623, 16953.400391], [143.085526, 9222.579102], [145.100952, 29657.908203], [147.116608, 36562.445312], [149.132538, 22470.011719], [151.110809, 8458.646484], [157.101196, 6677.691406], [159.11647, 41809.957031], [161.131989, 33759.617188], [163.148102, 22666.628906], [164.00592, 5028.487305], [173.132263, 40902.316406], [175.147552, 19288.666016], [185.132095, 17341.677734], [187.148239, 23454.646484], [189.164154, 4981.256348], [191.425507, 4706.033203], [193.775452, 5763.965332], [199.147598, 14054.287109], [201.163208, 14776.521484], [203.179642, 10722.745117], [213.164185, 31082.816406], [215.178467, 9270.234375], [227.179062, 19480.720703], [241.191391, 5329.401367], [268.309113, 5432.713867], [274.897949, 5024.009766], [283.241241, 169045.96875], [301.252533, 10640.947266], [406.294525, 75159.898438]], "ms2_explained_intensity": 0.8622}, {"metadata": {"COMPOUND_NAME": "Serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "406.294000", "EXACTMASS": "405.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H39NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25-26H,4-13H2,1-3H3,(H,28,29)/t14?,15?,17-,18+,19-,20-,21?,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427044", "EXTRACTSCAN": "1658", "SCANS": "547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "547", "INCHIAUX": "PCEUMYKYONHKBM-IIANGFRRSA-N", "FORMULA": "C24H39NO4", "SELFIES": "[C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-053r-1940100000-d14df7cbc9073aa25e36"}, "peaks": [[57.67635, 3773.260254], [59.292622, 4544.878906], [61.905949, 3966.286377], [68.041656, 4369.556152], [80.318649, 4060.192139], [81.070343, 10561.069336], [87.264778, 4644.098145], [92.553497, 12533.296875], [93.070473, 6385.638184], [95.085854, 14488.97168], [105.070137, 11679.915039], [106.050087, 13954.183594], [107.08577, 13175.408203], [109.101288, 11384.875], [119.08564, 16391.888672], [121.10096, 16546.195312], [127.11834, 5328.121094], [131.027786, 5054.227539], [131.084869, 8847.620117], [133.101105, 27762.763672], [135.116898, 8365.139648], [145.100906, 10135.676758], [147.116974, 24143.046875], [149.132492, 10523.588867], [157.101715, 5929.578125], [159.11702, 25443.136719], [161.13208, 19242.164062], [163.147903, 10382.78125], [173.13205, 21914.820312], [175.147507, 13325.008789], [185.131699, 5231.259277], [187.148499, 14187.723633], [189.163208, 6190.145508], [199.148392, 8436.927734], [200.15715, 5754.910645], [201.163223, 11297.15332], [213.163269, 21138.185547], [227.178925, 11642.995117], [283.241394, 109894.523438], [301.250488, 6206.269043], [375.439331, 5440.063477], [406.293793, 66049.265625], [544.680298, 6062.393555], [547.095215, 7057.501465], [699.969543, 5157.749512], [717.844971, 6751.32373]], "ms2_explained_intensity": 0.7756}, {"metadata": {"COMPOUND_NAME": "Proline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "416.315000", "EXACTMASS": "415.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41NO3/c1-16(28)20-8-9-21-19-7-6-17-15-18(27-14-4-5-23(27)24(29)30)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23H,4-15H2,1-3H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427045", "EXTRACTSCAN": "1659", "SCANS": "548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "548", "INCHIAUX": "QSEPCZHZFBPOLO-ODHYGXBLSA-N", "FORMULA": "C26H41NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00lr-3960300000-adadda932c414131454c"}, "peaks": [[65.329323, 6100.385742], [67.055054, 34076.003906], [69.070297, 8388.244141], [70.065788, 153262.71875], [79.054764, 47301.886719], [79.350792, 6806.869141], [81.070427, 795599.5625], [81.075493, 16572.509766], [83.085907, 11495.616211], [87.316017, 7594.112305], [91.054893, 18324.939453], [92.553307, 45323.46875], [93.065086, 9145.539062], [93.07029, 89003.226562], [95.080338, 11185.388672], [95.085892, 136674.171875], [97.101219, 23328.470703], [105.07019, 97091.554688], [106.668167, 6622.081543], [107.079269, 8837.467773], [107.085823, 127928.40625], [109.101479, 108780.0], [116.070686, 903056.875], [116.078133, 16829.070312], [117.069641, 13876.879883], [119.085411, 75306.351562], [121.093239, 8967.063477], [121.101173, 111422.460938], [123.117104, 49998.25], [131.085312, 55501.972656], [133.100967, 104083.804688], [135.116577, 127943.46875], [137.132263, 11993.220703], [143.085419, 9805.03418], [145.101089, 116079.828125], [146.864838, 7725.938965], [147.105637, 9756.992188], [147.116638, 158822.296875], [149.132172, 139983.3125], [150.832809, 7648.314941], [151.1474, 8356.692383], [157.100586, 17218.300781], [159.116531, 120369.421875], [161.132248, 157051.640625], [163.147736, 52830.226562], [165.12735, 15468.351562], [171.115494, 19611.298828], [173.13205, 157709.375], [175.147751, 152721.03125], [177.16214, 8591.734375], [179.051483, 8146.330078], [185.131729, 28571.128906], [187.147858, 224271.65625], [189.163284, 113806.414062], [191.142532, 18572.591797], [199.147354, 38423.535156], [201.163193, 136438.1875], [203.178909, 31713.304688], [213.163132, 71618.398438], [215.179001, 64478.359375], [217.19429, 39445.925781], [227.178543, 106286.054688], [241.193832, 33889.085938], [243.210648, 8891.352539], [245.711884, 7596.305664], [255.210007, 20098.759766], [257.225403, 59943.789062], [283.241272, 1939530.125], [301.218506, 16279.072266], [301.25177, 251810.53125], [338.148651, 7319.865234], [345.003387, 7349.898926], [416.314667, 1141694.875]], "ms2_explained_intensity": 0.8445}, {"metadata": {"COMPOUND_NAME": "Proline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "416.315000", "EXACTMASS": "415.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H41NO3/c1-16(28)20-8-9-21-19-7-6-17-15-18(27-14-4-5-23(27)24(29)30)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23H,4-15H2,1-3H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427046", "EXTRACTSCAN": "1660", "SCANS": "549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "549", "INCHIAUX": "QSEPCZHZFBPOLO-ODHYGXBLSA-N", "FORMULA": "C26H41NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=N][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00lr-3940200000-806b45eb8bbea06e9474"}, "peaks": [[58.651291, 5699.061035], [58.91563, 6017.762207], [67.054802, 25580.816406], [69.070396, 12150.921875], [69.865501, 5509.991699], [70.065857, 38662.828125], [79.054718, 34730.253906], [80.186684, 6012.711914], [81.065498, 10457.076172], [81.070412, 337021.4375], [81.074463, 5341.828613], [81.075333, 7136.79248], [83.086113, 18568.119141], [86.096893, 86239.546875], [90.205917, 7512.298828], [91.054588, 19821.679688], [92.548058, 15221.069336], [92.554382, 24360.933594], [93.070236, 68182.234375], [94.909576, 6547.729004], [95.079742, 6995.990234], [95.085899, 170785.25], [97.101357, 20109.357422], [105.070236, 68647.007812], [107.085716, 126443.320312], [108.370667, 6566.342773], [109.101341, 146296.765625], [111.116928, 8112.12793], [113.095886, 6152.855957], [116.070717, 258324.25], [119.08548, 56666.039062], [121.101227, 117707.085938], [123.116798, 73516.648438], [131.085266, 25401.173828], [132.093536, 4483.059082], [132.101669, 206915.421875], [133.100937, 84006.460938], [135.106064, 9967.696289], [135.116623, 200559.21875], [135.127228, 8036.007812], [137.131943, 18725.292969], [145.10083, 32733.859375], [147.116577, 162634.59375], [147.128296, 7800.673828], [149.132278, 109903.015625], [151.147568, 31479.380859], [159.116623, 54838.089844], [161.132111, 158999.390625], [163.147842, 79868.625], [165.163605, 14423.6875], [171.116684, 7455.088867], [173.132202, 53107.332031], [175.147781, 155258.71875], [177.163376, 40930.570312], [185.131592, 14253.237305], [187.148193, 60021.050781], [189.163422, 104150.5], [191.179214, 41714.203125], [199.147644, 14426.033203], [201.163376, 73588.570312], [203.179169, 103069.617188], [213.163696, 24926.111328], [215.179062, 65898.554688], [217.194733, 43639.25], [227.177963, 32611.808594], [229.193314, 34776.640625], [241.193573, 10152.77832], [255.210419, 8863.654297], [255.281784, 6707.441406], [257.225098, 18100.955078], [283.20929, 15473.06543], [283.241333, 476837.90625], [283.273254, 12016.9375], [285.256866, 259467.59375], [301.251404, 92183.890625], [398.341309, 17127.185547], [416.240021, 6465.279297], [416.308746, 202613.296875], [416.351501, 495796.28125]], "ms2_explained_intensity": 0.8305}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.379000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427047", "EXTRACTSCAN": "1661", "SCANS": "550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "550", "INCHIAUX": "UYBXQYKEWSKTAA-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-4800900000-47f77bbee7ed63b768d8"}, "peaks": [[53.03928, 9317.251953], [53.041969, 85010.507812], [55.055, 10023.785156], [56.281181, 5846.897949], [60.056389, 47462.628906], [67.054832, 17878.025391], [69.070473, 7652.468262], [69.093613, 5362.081055], [70.065804, 284015.4375], [71.049698, 8470.43457], [72.077744, 9919.380859], [72.081444, 112453.429688], [79.054649, 13272.839844], [81.070412, 74679.5], [83.085838, 22899.222656], [87.729599, 5325.40625], [91.054527, 6431.660156], [92.474159, 5460.370605], [92.548538, 11154.073242], [92.554497, 13075.789062], [93.07045, 39394.929688], [95.080307, 9297.31543], [95.08593, 109473.820312], [97.076424, 49952.585938], [97.100868, 7400.206055], [98.060188, 15517.572266], [105.070129, 27541.873047], [107.085793, 51289.140625], [109.101288, 69011.578125], [112.087173, 160946.125], [114.102661, 292723.90625], [115.086441, 9108.808594], [116.070686, 248986.9375], [119.085342, 26734.601562], [121.101227, 76146.382812], [123.116737, 43474.660156], [130.089386, 4828.046875], [130.097382, 182469.078125], [133.100861, 32084.535156], [135.116669, 73031.554688], [137.13205, 8222.324219], [147.116577, 24813.878906], [149.132355, 88506.960938], [158.078583, 9434.134766], [158.092087, 331256.96875], [161.132172, 43312.484375], [163.147858, 65656.304688], [175.118591, 17414.505859], [175.147736, 80384.804688], [177.163406, 24754.871094], [177.791534, 6596.888184], [189.163025, 32618.220703], [199.739075, 6366.383301], [201.162308, 8824.148438], [203.178558, 40609.847656], [213.392242, 6493.382324], [215.17923, 7057.60791], [224.216827, 5950.140625], [229.194641, 10780.673828], [285.258087, 37164.839844], [320.294739, 6910.742188], [372.32309, 10794.102539], [374.340485, 145444.484375], [400.317566, 9751.954102], [417.34491, 12494.022461], [418.330566, 399329.65625], [431.372864, 23035.058594], [433.388123, 39159.304688], [459.369049, 33466.082031], [460.35144, 13562.621094], [471.211639, 6372.606934], [477.378662, 1654611.0], [477.52063, 9476.571289]], "ms2_explained_intensity": 0.6603}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.379000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427048", "EXTRACTSCAN": "1662", "SCANS": "551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "551", "INCHIAUX": "UYBXQYKEWSKTAA-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-3600900000-6b78eb4fab8c55299803"}, "peaks": [[51.270721, 66365.976562], [53.03931, 161807.15625], [53.041969, 797626.375], [60.056492, 330407.1875], [67.054771, 151195.21875], [70.065804, 1589134.5], [72.081482, 794390.625], [76.726967, 72873.445312], [79.054764, 95818.359375], [81.070633, 410449.40625], [83.085907, 129890.164062], [88.561462, 68831.984375], [91.054077, 86823.25], [92.553726, 337770.84375], [93.070183, 171294.875], [93.717903, 72938.1875], [95.085953, 680737.6875], [97.076279, 310725.6875], [98.059937, 137244.0], [105.070038, 127731.226562], [107.08567, 302416.28125], [109.101318, 343526.21875], [112.087173, 897382.0], [113.070747, 75270.53125], [114.102753, 1747774.0], [115.086411, 118728.6875], [116.07074, 1565871.25], [119.085403, 163476.28125], [119.342171, 81026.390625], [121.101341, 388474.03125], [123.11718, 179653.921875], [130.097382, 1232325.0], [133.101257, 206227.0625], [135.116791, 471997.28125], [147.116425, 362030.375], [149.132156, 643164.25], [158.092117, 2441284.0], [161.132217, 275629.4375], [163.147705, 374033.03125], [175.118668, 226886.703125], [175.147873, 420969.65625], [177.163818, 139196.6875], [182.034409, 66253.25], [189.163712, 376528.75], [203.179703, 209977.453125], [215.179169, 69198.867188], [235.068604, 77304.648438], [264.959778, 84734.664062], [270.962738, 77248.710938], [285.257996, 354920.21875], [374.340881, 879996.875], [418.33075, 2908159.0], [431.373688, 281809.4375], [433.389069, 266589.53125], [459.367767, 210949.109375], [477.378784, 15028800.0]], "ms2_explained_intensity": 0.5783}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.379000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427049", "EXTRACTSCAN": "1663", "SCANS": "552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "552", "INCHIAUX": "UYBXQYKEWSKTAA-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-3800900000-c5cbc041fb8e52cfb6f4"}, "peaks": [[53.041931, 646309.4375], [54.25507, 47093.058594], [60.056141, 221990.390625], [67.054863, 122391.0625], [70.062134, 96188.0], [70.065804, 1690459.25], [71.049507, 58145.070312], [72.07782, 71856.328125], [72.081444, 775414.75], [77.718033, 55457.96875], [81.070557, 390096.59375], [83.085938, 140913.40625], [92.551964, 425054.09375], [93.070198, 235207.765625], [95.08593, 537361.1875], [97.076134, 326231.125], [98.059891, 68282.648438], [105.070053, 131364.859375], [107.085693, 449198.125], [108.032303, 64135.363281], [109.101387, 457909.84375], [112.086967, 1067491.5], [114.102753, 1838024.25], [115.086456, 99940.90625], [116.06282, 95006.5], [116.070763, 1746656.25], [119.085312, 241323.765625], [121.101173, 481997.75], [123.116791, 210809.515625], [123.901283, 64670.371094], [130.097412, 1019736.4375], [133.068893, 74862.476562], [133.100723, 182219.03125], [135.116684, 444270.09375], [145.101028, 80606.65625], [147.116638, 189613.8125], [149.131897, 526347.5], [158.092102, 2140371.5], [158.105453, 67692.382812], [159.115692, 63601.992188], [161.131927, 287325.6875], [163.147751, 335024.59375], [175.118683, 267681.375], [175.134262, 98240.0], [175.147537, 563995.5], [177.163345, 136957.375], [189.163666, 283455.65625], [189.872467, 55462.621094], [203.178665, 207031.828125], [285.256744, 324048.84375], [362.579285, 61406.316406], [374.340393, 732286.25], [414.345581, 72917.617188], [417.34787, 96003.414062], [418.272308, 79495.117188], [418.330414, 1907862.0], [426.459412, 75584.984375], [431.374939, 241568.84375], [433.388489, 282117.96875], [459.368469, 176788.171875], [477.378662, 11993713.0]], "ms2_explained_intensity": 0.6196}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "499.360000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427050", "EXTRACTSCAN": "1664", "SCANS": "553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "553", "INCHIAUX": "UYBXQYKEWSKTAA-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-0400900000-a8a0bc22419b1edb0e24"}, "peaks": [[81.070343, 11766.737305], [81.372841, 4797.596191], [92.551453, 31701.009766], [95.085854, 19046.806641], [107.085823, 8119.399902], [109.101219, 11747.236328], [119.085442, 6459.729004], [121.101196, 12137.664062], [123.597557, 6047.463867], [135.116592, 17250.105469], [136.382126, 5539.148926], [138.052444, 15973.15918], [149.132721, 8783.736328], [154.049759, 14807.630859], [161.13205, 5996.585449], [162.06369, 71062.429688], [163.14772, 13110.038086], [178.127274, 23212.279297], [179.089722, 6244.102051], [180.075485, 72894.742188], [189.163406, 12128.042969], [195.001373, 6102.53125], [203.179199, 11331.922852], [204.141998, 9206.605469], [217.194412, 11138.003906], [232.173523, 6597.056641], [283.505554, 5232.000977], [328.267944, 43337.308594], [372.331421, 6034.997559], [394.307404, 6152.73291], [436.363403, 6920.05127], [439.327271, 58151.394531], [440.313049, 60344.636719], [458.297577, 35515.433594], [481.349701, 62255.660156], [499.360107, 420547.65625], [534.060669, 5905.803711], [719.167786, 8884.030273], [770.060181, 6028.832031], [940.385071, 6108.160645]], "ms2_explained_intensity": 0.4897}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "499.356000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427051", "EXTRACTSCAN": "1665", "SCANS": "554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "554", "INCHIAUX": "UYBXQYKEWSKTAA-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-3700900000-0e087f778870dbfc625f"}, "peaks": [[52.130501, 4378.782715], [55.483921, 4417.591309], [66.851967, 4870.753906], [70.931053, 5217.775879], [74.695862, 5012.112793], [81.070381, 9722.512695], [92.548332, 8492.323242], [92.554657, 20243.076172], [93.070053, 8686.463867], [94.138496, 4596.067383], [95.085922, 13227.591797], [105.07019, 5010.696777], [107.085899, 11550.125977], [109.101562, 12549.941406], [121.10067, 8267.193359], [123.117393, 6593.807129], [135.116486, 15790.28125], [138.052292, 10445.740234], [147.116623, 11691.776367], [149.132416, 5995.509766], [154.049713, 11865.954102], [161.131439, 9622.027344], [162.064468, 39524.464844], [163.147873, 6190.924805], [170.811676, 5208.219238], [175.148026, 9691.051758], [180.062027, 7507.057129], [180.074005, 27118.583984], [189.163773, 9319.770508], [285.256317, 14830.598633], [343.712463, 5314.738281], [399.2724, 6955.320312], [439.327026, 11536.395508], [440.313812, 23035.775391], [458.303619, 10473.18457], [481.350922, 32166.466797], [499.357666, 164397.515625], [520.0224, 6698.838867]], "ms2_explained_intensity": 0.5869}, {"metadata": {"COMPOUND_NAME": "Asparagine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.321000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H42N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-21,27-28H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,16-,17+,18-,19+,20+,21?,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427052", "EXTRACTSCAN": "1666", "SCANS": "555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "555", "FORMULA": "C25H42N2O4", "INCHIAUX": "BZLOJBWZQPJEHA-YTMFNSPCSA-N", "SELFIES": "[C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-2910700000-949ca1e0f643d3761914"}, "peaks": [[62.766811, 8290.554688], [67.05481, 35654.144531], [69.070396, 21779.347656], [69.845993, 7549.868652], [70.065811, 543716.9375], [73.595741, 8051.537598], [74.023956, 19400.0], [79.054703, 40557.816406], [81.070419, 205117.515625], [81.075111, 6169.71875], [83.08606, 51936.265625], [87.05574, 101542.429688], [88.039574, 17153.082031], [91.054527, 30252.460938], [92.552673, 50232.953125], [93.070213, 116522.398438], [95.085876, 293680.0625], [97.101303, 34366.046875], [105.069977, 85369.03125], [107.085716, 202868.078125], [108.837883, 16030.792969], [109.094299, 14513.59668], [109.101372, 237994.984375], [110.173027, 8501.227539], [110.795723, 8514.438477], [111.116592, 10695.913086], [115.086739, 172267.984375], [116.034042, 20224.587891], [116.070663, 944003.5], [116.077454, 15058.814453], [119.085457, 109860.039062], [121.101173, 218047.8125], [123.116798, 139447.3125], [124.102097, 10794.128906], [131.085327, 18120.908203], [133.060562, 825750.0625], [133.101105, 126922.03125], [134.044174, 13523.900391], [134.103897, 13019.849609], [135.106033, 12428.207031], [135.116623, 414333.4375], [135.124222, 5793.871582], [137.132141, 55531.703125], [145.100723, 15615.181641], [147.116531, 239473.890625], [149.132248, 357548.625], [151.147751, 39669.347656], [155.036652, 9709.091797], [159.116364, 53787.226562], [160.12059, 11031.952148], [161.132126, 235354.109375], [162.135452, 9710.755859], [163.14769, 199079.59375], [163.16156, 10992.704102], [165.163239, 58286.371094], [173.131897, 38061.414062], [174.136673, 14508.152344], [175.147812, 284218.84375], [177.163223, 101389.3125], [177.90448, 8725.303711], [187.147629, 22572.09375], [189.163345, 307032.8125], [191.179138, 61552.667969], [201.163528, 58663.625], [203.179214, 148206.796875], [215.179062, 70517.28125], [217.194427, 43828.015625], [227.626984, 8967.0], [228.183792, 11571.845703], [229.195053, 63262.324219], [243.208801, 18933.0], [259.241425, 22325.890625], [283.241119, 19226.923828], [284.244446, 67182.351562], [285.257019, 534842.125], [303.266876, 37262.789062], [320.294464, 130347.28125], [376.281647, 14605.447266], [390.338837, 26174.927734], [417.346771, 88265.890625], [418.32962, 136830.953125], [435.360504, 4285190.5], [435.478607, 36165.546875]], "ms2_explained_intensity": 0.6382}, {"metadata": {"COMPOUND_NAME": "Asparagine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.321000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H42N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-21,27-28H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,16-,17+,18-,19+,20+,21?,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427053", "EXTRACTSCAN": "1667", "SCANS": "556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "556", "FORMULA": "C25H42N2O4", "INCHIAUX": "BZLOJBWZQPJEHA-YTMFNSPCSA-N", "SELFIES": "[C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-2910500000-a24fc50855ae591acc60"}, "peaks": [[50.834518, 55325.964844], [54.589008, 52818.683594], [55.055012, 163102.640625], [55.18029, 54688.144531], [57.370899, 50807.910156], [57.502621, 46728.808594], [64.534393, 56923.851562], [67.054871, 392127.71875], [69.070389, 144238.046875], [71.160439, 50020.578125], [74.0243, 403350.125], [79.054901, 325974.375], [81.066078, 110837.632812], [81.070473, 1634176.625], [83.085907, 407112.5], [87.050377, 105970.460938], [87.055763, 2058935.875], [88.039642, 217671.796875], [91.054604, 237828.109375], [92.552658, 501284.375], [93.070343, 1047752.125], [95.085861, 2242638.75], [96.368759, 58900.121094], [97.10144, 250128.265625], [105.070152, 610605.1875], [107.085747, 1498281.0], [107.092499, 47372.902344], [108.828468, 94440.382812], [109.101334, 1459257.875], [111.117081, 84138.09375], [116.034248, 661465.6875], [119.085587, 850954.4375], [121.10125, 1652679.0], [123.116837, 912329.5625], [131.085159, 71487.101562], [133.060623, 9535468.0], [133.100922, 829768.375], [135.116653, 1670047.625], [137.132263, 353965.6875], [145.101181, 183649.03125], [147.116577, 1197874.75], [149.132217, 2988396.5], [159.116837, 167731.515625], [161.132187, 1334584.125], [163.147736, 1574347.125], [173.132187, 162611.46875], [175.147766, 2147405.25], [177.163635, 623368.8125], [187.148178, 103893.664062], [189.163467, 1799443.25], [201.163361, 260063.25], [203.179123, 1165387.0], [215.178894, 339627.125], [217.194412, 143953.640625], [229.194687, 336480.75], [234.980057, 77328.273438], [259.240356, 316682.1875], [283.241486, 137452.265625], [285.256927, 2527405.5], [358.273499, 138167.234375], [376.284058, 902836.4375], [389.313263, 83622.984375], [408.218109, 73717.164062], [416.039246, 71527.257812], [435.320648, 19028598.0]], "ms2_explained_intensity": 0.7006}, {"metadata": {"COMPOUND_NAME": "Asparagine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.321000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H42N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-21,27-28H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,16-,17+,18-,19+,20+,21?,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427054", "EXTRACTSCAN": "1668", "SCANS": "557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "557", "FORMULA": "C25H42N2O4", "INCHIAUX": "BZLOJBWZQPJEHA-YTMFNSPCSA-N", "SELFIES": "[C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-3910400000-a213ee5b0a51afea337a"}, "peaks": [[52.530479, 5201.648438], [55.05492, 10259.216797], [67.054947, 34333.652344], [69.070358, 8850.09375], [70.065559, 13770.456055], [71.388161, 5829.54541], [74.024208, 33972.9375], [79.054741, 15551.37207], [81.070442, 123984.171875], [83.086037, 25839.503906], [87.055809, 148067.546875], [88.039436, 23880.001953], [89.120087, 5087.060547], [91.054451, 17124.611328], [92.55143, 46452.734375], [93.070374, 64444.570312], [94.524277, 5495.431641], [95.085907, 159999.5625], [97.100929, 8107.568848], [105.070183, 31948.316406], [107.085716, 91752.734375], [107.744102, 5141.88916], [109.101418, 87566.90625], [113.09594, 6247.267578], [115.086502, 8388.507812], [116.034416, 46459.746094], [116.070763, 33340.234375], [119.085701, 57462.570312], [121.10125, 133618.578125], [123.116837, 52205.527344], [133.060623, 646549.75], [133.101028, 61942.15625], [135.116623, 136610.03125], [137.132065, 17536.275391], [145.100357, 12899.3125], [147.116623, 70668.5625], [149.132202, 162292.421875], [159.116302, 9385.282227], [161.132004, 79782.59375], [163.147842, 108798.195312], [173.131958, 10597.727539], [175.133362, 10439.091797], [175.147812, 183497.078125], [175.29837, 6039.07373], [177.163986, 46843.953125], [187.147781, 8061.839355], [189.163544, 90671.390625], [191.178452, 6622.45459], [201.162476, 13288.624023], [203.179169, 68603.78125], [215.178955, 28901.257812], [217.194672, 14757.848633], [226.864517, 5790.907715], [229.194382, 14692.753906], [243.209045, 9762.270508], [259.240631, 16606.505859], [267.949371, 6415.693359], [281.991425, 5608.222656], [283.24118, 9568.476562], [284.243713, 24639.972656], [285.257141, 183751.3125], [376.28363, 63492.582031], [389.319366, 8200.558594], [390.332245, 13364.630859], [418.330841, 9049.426758], [435.319092, 1158137.25]], "ms2_explained_intensity": 0.7147}, {"metadata": {"COMPOUND_NAME": "Tryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.357000", "EXACTMASS": "506.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H46N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21-22,24-27,29,33-35H,8-17H2,1-3H3,(H,36,37)/t19?,21?,22-,24+,25-,26+,27+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427055", "EXTRACTSCAN": "1669", "SCANS": "558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "558", "FORMULA": "C32H46N2O3", "INCHIAUX": "KGBSBJVLHDWBFO-UQVFONMUSA-N", "SELFIES": "[C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4s-1910020000-c9495e7130bb3da1c485"}, "peaks": [[53.765011, 18327.367188], [55.05489, 41776.792969], [56.372822, 215416.921875], [58.59156, 17381.785156], [58.702751, 19698.107422], [60.59763, 15851.231445], [63.325539, 20979.958984], [67.05471, 91100.835938], [69.07029, 43166.957031], [72.11274, 22348.351562], [74.024101, 21442.412109], [79.054649, 91037.203125], [81.066093, 33344.953125], [81.070412, 424688.75], [83.086166, 102450.445312], [90.984497, 21693.355469], [91.054497, 90161.648438], [92.550369, 122096.9375], [93.070351, 236269.578125], [94.502281, 21283.986328], [95.085876, 528201.1875], [97.10141, 33935.34375], [98.451698, 23195.552734], [100.972557, 21815.496094], [105.070091, 180072.9375], [106.674026, 21764.886719], [107.085732, 371392.46875], [109.10141, 314123.75], [114.054817, 28583.996094], [115.054413, 29809.574219], [117.057487, 33939.605469], [117.069572, 38607.402344], [118.065193, 426241.9375], [119.085457, 187749.140625], [121.093193, 31164.458984], [121.101196, 428540.3125], [123.116814, 191937.90625], [131.085587, 44373.453125], [132.080688, 1141213.625], [132.08963, 17203.041016], [132.623077, 20648.521484], [133.100876, 244482.984375], [135.116608, 484602.4375], [137.13205, 80379.304688], [142.065491, 51764.136719], [143.072693, 41075.605469], [144.080505, 426462.53125], [145.1008, 58148.023438], [146.059784, 1947326.25], [146.069229, 28312.845703], [147.116409, 280162.96875], [149.120941, 39570.503906], [149.132172, 549261.5], [159.091675, 177120.265625], [159.116531, 97157.179688], [160.075912, 26203.714844], [161.132095, 368144.96875], [163.147934, 320261.4375], [170.059662, 93669.335938], [173.132416, 89228.960938], [175.147858, 553746.375], [177.163467, 128855.914062], [187.147903, 59016.515625], [188.070251, 4141587.5], [189.163406, 262061.125], [201.162704, 79289.804688], [203.179123, 236830.75], [205.082336, 23597.197266], [205.096786, 899346.4375], [205.116501, 41675.300781], [215.179291, 80953.382812], [217.194931, 65875.3125], [229.194855, 42080.039062], [230.438095, 22179.261719], [241.19368, 24620.943359], [257.225555, 66300.820312], [259.241547, 51163.144531], [283.241119, 365510.125], [285.25705, 539203.5625], [301.252014, 53808.117188], [315.254547, 25412.263672], [320.292847, 49768.085938], [358.274475, 54986.035156], [376.23465, 31503.041016], [376.2836, 831282.125], [490.329987, 73282.132812], [507.357147, 4009512.0]], "ms2_explained_intensity": 0.7993}, {"metadata": {"COMPOUND_NAME": "Tryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "507.357000", "EXACTMASS": "506.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H46N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21-22,24-27,29,33-35H,8-17H2,1-3H3,(H,36,37)/t19?,21?,22-,24+,25-,26+,27+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427056", "EXTRACTSCAN": "1670", "SCANS": "559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "559", "FORMULA": "C32H46N2O3", "INCHIAUX": "KGBSBJVLHDWBFO-UQVFONMUSA-N", "SELFIES": "[C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-052s-1910020000-22eea8818776a77510c7"}, "peaks": [[55.054878, 343880.375], [56.37281, 1299296.375], [67.054977, 677681.6875], [69.070419, 175843.40625], [79.054871, 721887.25], [81.070457, 3073026.25], [83.085953, 630566.75], [91.054626, 508728.28125], [92.552094, 811448.0], [92.564842, 132684.4375], [93.070267, 1819749.75], [95.085907, 3949079.5], [97.101341, 348670.375], [105.070107, 1350874.875], [107.085747, 2410032.25], [109.101433, 2289099.75], [117.057381, 248919.34375], [118.065193, 1708804.75], [119.085693, 1114505.25], [121.093224, 223768.484375], [121.101227, 2678523.25], [121.51992, 110332.257812], [123.116821, 1594180.625], [125.408333, 122318.921875], [130.994598, 110651.445312], [132.080658, 6645883.5], [133.101242, 1416268.125], [135.116577, 3260661.0], [137.132385, 717408.25], [142.064667, 225001.40625], [143.072952, 247512.578125], [144.080536, 2002059.875], [145.10051, 410163.8125], [146.059799, 9265572.0], [147.116592, 1894184.75], [149.132248, 4912630.5], [149.144394, 223182.21875], [151.148331, 234172.125], [159.091446, 829018.125], [159.116592, 317670.4375], [160.075165, 161594.78125], [161.132172, 2878779.75], [163.147766, 2348833.75], [170.059784, 667052.3125], [173.131866, 309899.4375], [175.147827, 3425602.0], [177.163452, 836832.9375], [187.147964, 386165.625], [188.070282, 22142840.0], [189.163406, 3428811.5], [191.180084, 150179.296875], [201.163498, 368937.03125], [203.179276, 1875073.0], [205.096756, 5206357.5], [215.179489, 349007.65625], [217.194458, 293979.90625], [229.194885, 520237.125], [241.19548, 173085.109375], [243.211639, 161709.875], [259.241821, 682839.0625], [268.89389, 127636.46875], [283.241425, 733169.5], [285.257019, 4796780.5], [315.409363, 135603.046875], [320.294617, 380366.0], [358.273499, 562890.8125], [376.283661, 5368916.0], [448.377441, 124455.234375], [458.437225, 152236.359375], [461.350616, 216928.5625], [472.318726, 188302.0625], [490.330872, 460024.34375], [507.357147, 22746500.0], [510.846619, 144343.671875]], "ms2_explained_intensity": 0.8085}, {"metadata": {"COMPOUND_NAME": "Tryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "529.339000", "EXACTMASS": "506.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H46N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21-22,24-27,29,33-35H,8-17H2,1-3H3,(H,36,37)/t19?,21?,22-,24+,25-,26+,27+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427057", "EXTRACTSCAN": "1671", "SCANS": "560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "560", "FORMULA": "C32H46N2O3", "INCHIAUX": "KGBSBJVLHDWBFO-UQVFONMUSA-N", "SELFIES": "[C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-0003090000-1ded6c1d10d60ed1b4bc"}, "peaks": [[92.551201, 24119.931641], [92.556267, 4991.53125], [93.811234, 5387.974121], [96.005638, 5667.880371], [96.391479, 5463.31543], [98.078194, 5474.248047], [105.10881, 5025.006348], [129.596069, 6238.581543], [182.057571, 24058.451172], [198.135559, 6033.856445], [206.967316, 5303.137695], [208.262848, 6040.944336], [209.025757, 5297.352539], [210.052322, 12765.272461], [227.078949, 7256.821289], [354.275818, 91700.648438], [372.287079, 17906.744141], [398.265411, 110016.8125], [529.338806, 591520.9375], [631.734131, 6703.069824], [645.664795, 6798.29248], [712.130493, 6783.563965], [718.057434, 7366.224121], [758.06427, 6667.530762], [839.61145, 7431.437012]], "ms2_explained_intensity": 0.2858}, {"metadata": {"COMPOUND_NAME": "glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.352000", "EXACTMASS": "474.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-18,20-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,20-,21+,22-,23-,25-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427058", "EXTRACTSCAN": "1672", "SCANS": "561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "561", "INCHIAUX": "YCZMZPGSBNOKHJ-UWLNRDMUSA-N", "FORMULA": "C28H46N2O4", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-003r-3930000000-2d489cb3a8331a158e79"}, "peaks": [[66.593773, 4829.234375], [66.700241, 5190.225586], [67.054932, 6325.89502], [69.113792, 4519.57666], [72.081573, 45788.285156], [79.054642, 18252.900391], [81.070442, 206095.78125], [91.054741, 9102.857422], [92.550667, 36517.3125], [93.070236, 25120.255859], [95.085854, 31693.822266], [97.10157, 6730.546387], [105.070122, 29680.349609], [107.086021, 29553.394531], [109.101318, 23765.921875], [117.069183, 6132.987793], [118.086258, 79421.132812], [119.085426, 19256.992188], [121.101173, 27104.851562], [123.116913, 13555.097656], [129.102097, 147894.78125], [129.10907, 3349.751953], [129.296524, 4749.361816], [131.085327, 15979.380859], [133.10051, 26293.169922], [135.116455, 24392.734375], [139.618042, 5045.841797], [145.100906, 23105.333984], [147.116577, 32207.501953], [149.131989, 18612.505859], [157.09726, 21574.302734], [159.116318, 24653.425781], [161.132034, 28216.390625], [173.132294, 35612.464844], [175.107376, 196929.734375], [175.148117, 30389.291016], [185.132034, 5008.521484], [187.147491, 42734.863281], [189.163483, 23129.957031], [189.984131, 6113.353027], [199.147278, 8030.106934], [201.163361, 19343.109375], [213.163025, 13425.578125], [215.178619, 14861.387695], [217.195374, 10866.745117], [227.178757, 18386.335938], [257.225952, 7378.419434], [283.241272, 280647.3125], [301.251801, 16726.25], [350.969543, 5368.433105], [451.17804, 5814.183594], [475.353363, 18110.943359]], "ms2_explained_intensity": 0.914}, {"metadata": {"COMPOUND_NAME": "glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.352000", "EXACTMASS": "474.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-18,20-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,20-,21+,22-,23-,25-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427059", "EXTRACTSCAN": "1673", "SCANS": "562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "562", "INCHIAUX": "YCZMZPGSBNOKHJ-UWLNRDMUSA-N", "FORMULA": "C28H46N2O4", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-1920200000-cc24287f64a597a3da18"}, "peaks": [[67.055122, 8692.080078], [72.081467, 81908.992188], [79.054718, 16618.013672], [81.070419, 81402.601562], [83.085762, 8458.074219], [91.054558, 16677.458984], [92.549553, 25985.587891], [93.070374, 46674.0], [93.912323, 5953.535645], [95.085854, 62002.765625], [105.070251, 67169.625], [107.08577, 59187.074219], [109.101349, 44674.304688], [117.069847, 13873.958984], [118.086327, 138378.359375], [118.094757, 6377.134277], [119.085602, 63299.757812], [121.101311, 69524.0], [123.116913, 21798.794922], [129.102188, 350855.15625], [129.111984, 11769.75], [131.085205, 56015.59375], [133.100922, 127378.820312], [135.116592, 51739.546875], [137.096527, 5651.187988], [137.132614, 9839.580078], [143.085175, 16699.919922], [145.100861, 57785.054688], [145.663773, 5291.189941], [147.116577, 122757.289062], [149.096161, 15721.320312], [149.132385, 70865.101562], [151.11142, 10779.112305], [157.097549, 60626.367188], [158.09285, 6586.321777], [158.108261, 5589.324219], [159.116653, 142921.953125], [161.132324, 92226.164062], [163.147568, 40458.945312], [165.16362, 7717.34668], [171.116425, 21502.052734], [173.132339, 114368.820312], [175.107361, 653208.375], [175.147461, 40448.589844], [177.164108, 10781.241211], [185.132568, 31819.421875], [187.147781, 74473.210938], [189.163391, 20084.615234], [199.147736, 30428.941406], [200.155807, 24988.199219], [201.163589, 47166.964844], [203.179794, 23588.271484], [213.163437, 69591.515625], [215.17804, 31046.732422], [227.178879, 108175.890625], [235.841797, 5998.095703], [241.193954, 7319.318848], [283.20929, 7230.987793], [283.241425, 368700.375], [283.273346, 8987.886719], [301.25174, 13973.65625], [330.27829, 8163.116211], [475.352325, 785982.3125], [696.592773, 6789.007812], [719.200073, 7015.054199], [845.74469, 7691.399902], [909.260071, 7653.716797]], "ms2_explained_intensity": 0.8079}, {"metadata": {"COMPOUND_NAME": "glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.352000", "EXACTMASS": "474.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-18,20-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,20-,21+,22-,23-,25-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427060", "EXTRACTSCAN": "1674", "SCANS": "563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "563", "INCHIAUX": "YCZMZPGSBNOKHJ-UWLNRDMUSA-N", "FORMULA": "C28H46N2O4", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-3930500000-fec944e60da4da58fb27"}, "peaks": [[71.580612, 4103.810547], [72.081306, 12788.504883], [73.498802, 4387.552246], [79.054764, 6627.748047], [81.070358, 48046.289062], [84.081093, 7409.008789], [92.547859, 7134.202148], [92.553146, 18604.283203], [93.07003, 8750.396484], [95.085808, 14284.75], [105.070084, 6071.611328], [109.101303, 7357.298828], [118.086311, 23623.785156], [119.085716, 9853.535156], [121.101738, 8010.05127], [123.116348, 5958.889648], [129.102127, 54844.992188], [131.084351, 4741.3125], [133.101013, 16656.482422], [142.634262, 5034.260742], [145.101028, 9269.351562], [147.11618, 10449.776367], [153.562546, 5410.24707], [157.097183, 10682.527344], [159.116547, 16182.792969], [161.131836, 13372.444336], [163.148178, 5919.914551], [173.132568, 13550.878906], [175.107437, 87328.429688], [175.147858, 16959.107422], [187.147873, 14575.832031], [198.362442, 5416.409668], [201.163574, 5345.116699], [213.163666, 8589.397461], [215.17984, 7684.462402], [217.192596, 6605.178223], [227.748047, 4871.52002], [252.978561, 5909.540527], [283.240997, 112359.078125], [301.25235, 13100.347656], [350.540253, 5426.962891], [358.324127, 6029.108887], [364.319183, 13659.904297], [458.355042, 6492.444824], [475.398468, 199365.71875], [596.097473, 5832.92627]], "ms2_explained_intensity": 0.6858}, {"metadata": {"COMPOUND_NAME": "Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.340000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427061", "EXTRACTSCAN": "1675", "SCANS": "564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "564", "FORMULA": "C30H45NO4", "INCHIAUX": "XIBYRYGLYVEURL-QRWOIXEJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1900200000-5c33be52078d5c868583"}, "peaks": [[53.815578, 38363.117188], [55.055069, 8244.863281], [67.05481, 26833.244141], [69.070343, 10322.458008], [72.628372, 6043.503906], [74.415741, 5606.728027], [79.054787, 16057.700195], [81.070427, 115515.070312], [83.086014, 24738.169922], [91.054413, 28820.796875], [92.552208, 49923.480469], [93.070236, 76318.835938], [95.049469, 16741.287109], [95.080902, 4468.660645], [95.085861, 147618.09375], [97.101357, 16597.90625], [105.069923, 40736.085938], [107.085716, 85951.640625], [109.10128, 84846.1875], [119.04908, 75636.59375], [119.085541, 44129.25], [121.101189, 119014.40625], [121.109253, 10641.926758], [123.043991, 134356.53125], [123.052338, 10773.117188], [123.116768, 42968.410156], [131.085556, 7305.043945], [133.100967, 53363.394531], [135.116714, 114704.796875], [136.067383, 3794.602051], [136.075455, 302710.59375], [136.08609, 11517.863281], [137.132462, 20470.214844], [145.101227, 13246.710938], [147.043732, 59738.964844], [147.116745, 72160.203125], [149.132233, 150300.234375], [151.148117, 13277.018555], [159.116898, 15543.477539], [161.132126, 96467.195312], [163.147705, 87788.40625], [165.054291, 367235.03125], [166.049774, 23877.591797], [173.132584, 7631.803711], [174.445084, 5789.352539], [175.147888, 139220.734375], [177.16333, 34701.261719], [180.065414, 20311.134766], [182.080826, 434275.5], [189.163361, 98276.9375], [197.584564, 6927.155762], [201.163879, 13109.489258], [203.179108, 65580.046875], [215.179611, 15781.59668], [217.195419, 10582.072266], [229.19516, 16861.773438], [243.209869, 6365.454102], [252.007172, 6462.460938], [259.241455, 11979.618164], [285.257111, 138221.078125], [403.976501, 6896.950684], [448.280945, 9614.84375], [466.293427, 39825.433594], [484.341736, 778795.625], [496.084839, 7520.23877]], "ms2_explained_intensity": 0.7915}, {"metadata": {"COMPOUND_NAME": "Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.341000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427062", "EXTRACTSCAN": "1676", "SCANS": "565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "565", "FORMULA": "C30H45NO4", "INCHIAUX": "XIBYRYGLYVEURL-QRWOIXEJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00lr-2900100000-b66471ccb42fd40638e9"}, "peaks": [[53.078461, 4071.830811], [53.81554, 12000.242188], [59.563751, 4089.16626], [60.571781, 4250.373047], [60.876572, 4610.924316], [67.054771, 8262.117188], [68.578087, 4594.782227], [79.054703, 8362.273438], [81.070267, 34663.242188], [83.085823, 7816.32666], [91.054672, 15732.952148], [92.547737, 11909.380859], [92.554062, 27196.324219], [93.070183, 23759.845703], [95.0494, 5139.966797], [95.085907, 38084.015625], [105.069946, 17425.767578], [107.085518, 22048.949219], [109.101318, 24995.28125], [112.530731, 5280.64209], [119.049149, 17590.853516], [119.08551, 17159.681641], [121.101463, 27424.042969], [121.278923, 4986.914551], [123.044159, 35433.707031], [123.11692, 15138.666992], [131.085419, 6162.990723], [133.101105, 15932.404297], [135.116394, 41420.175781], [136.038849, 10365.567383], [136.075577, 84847.65625], [145.100815, 9067.601562], [147.043747, 19788.917969], [147.116455, 26492.476562], [148.03862, 17009.888672], [149.132294, 35567.847656], [154.049606, 12647.579102], [159.116318, 10183.28125], [161.131989, 25709.121094], [163.148041, 25232.037109], [165.054474, 97612.335938], [166.049301, 81034.703125], [173.132278, 6422.717285], [175.148071, 36652.03125], [177.162933, 6794.172363], [182.081024, 117443.726562], [189.163452, 14451.717773], [201.16481, 6735.291016], [203.178497, 18507.076172], [206.94989, 6329.605469], [215.179062, 13190.138672], [285.258057, 25778.699219], [465.99408, 6326.181152], [466.290955, 9283.657227], [484.349579, 163704.546875]], "ms2_explained_intensity": 0.8083}, {"metadata": {"COMPOUND_NAME": "Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.337000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427063", "EXTRACTSCAN": "1677", "SCANS": "566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "566", "FORMULA": "C30H45NO4", "INCHIAUX": "XIBYRYGLYVEURL-QRWOIXEJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014i-0910400000-dcdeb224d5bdce04563c"}, "peaks": [[67.054863, 17488.306641], [69.070587, 9084.59375], [79.054543, 29899.673828], [80.013367, 12360.044922], [81.066078, 12323.931641], [81.070457, 158984.953125], [83.08593, 12499.4375], [91.054611, 51852.226562], [92.049881, 20582.746094], [92.547974, 14455.714844], [92.553978, 26079.220703], [93.070396, 92533.75], [95.049263, 12731.768555], [95.085892, 89816.46875], [95.769707, 8849.96875], [105.070061, 119651.421875], [107.085732, 114442.039062], [109.065063, 7710.921387], [109.101349, 87185.40625], [116.571022, 10375.501953], [117.069931, 35492.5], [119.085762, 110860.25], [120.044327, 129778.625], [120.080643, 8082.896973], [121.064232, 8205.867188], [121.101181, 109538.773438], [123.080544, 15058.398438], [123.117416, 21289.546875], [128.061691, 9115.4375], [129.069778, 23742.068359], [131.085434, 114850.757812], [133.101044, 140910.625], [135.116745, 76690.820312], [136.039078, 37505.972656], [136.075241, 21239.9375], [137.09668, 9089.539062], [141.211716, 8021.989258], [142.077148, 12485.928711], [143.08548, 65664.4375], [145.101044, 197583.8125], [147.11644, 187056.671875], [148.021439, 12833.880859], [148.039047, 766866.6875], [149.09581, 75838.53125], [149.132309, 59380.796875], [150.054871, 10889.808594], [152.034302, 10974.833984], [154.049927, 60672.507812], [155.084778, 23340.220703], [157.1008, 87680.210938], [159.116455, 200667.515625], [161.096039, 36879.847656], [161.132233, 102164.40625], [162.054565, 26175.761719], [163.147705, 26945.787109], [164.033997, 16876.941406], [165.054214, 16276.553711], [166.049591, 3846995.5], [166.078598, 33075.003906], [167.056885, 33257.425781], [168.240906, 9177.959961], [169.100876, 26120.089844], [171.116638, 67260.664062], [173.132385, 85898.546875], [175.111938, 9035.089844], [175.14772, 61436.890625], [176.06987, 78209.929688], [177.126694, 11826.068359], [177.163193, 17213.263672], [180.065262, 49776.460938], [182.08075, 42284.539062], [183.116791, 44065.507812], [185.132217, 104952.976562], [187.147797, 82326.65625], [189.163895, 48264.6875], [194.080902, 165585.0625], [197.132233, 43455.613281], [199.147736, 98174.101562], [201.163635, 33184.046875], [202.086227, 22750.986328], [203.179474, 15163.100586], [211.148285, 50905.792969], [213.163361, 76944.75], [214.170654, 14169.740234], [215.17923, 43087.5], [220.096252, 27514.228516], [225.163239, 31201.306641], [227.179169, 61613.214844], [229.194489, 12748.62793], [232.095581, 7969.626465], [237.163223, 11078.458984], [239.178864, 48975.398438], [252.186493, 11555.719727], [253.195206, 72553.015625], [255.209961, 143586.125], [269.22641, 11518.836914], [271.205261, 28518.212891], [283.241333, 130435.070312], [285.255859, 17417.613281], [295.241364, 237977.53125], [313.251068, 17697.347656], [448.283447, 126684.421875], [466.294312, 3977531.75], [467.765839, 8291.618164], [484.350494, 113834.140625], [816.547791, 9152.589844], [820.066284, 11222.0]], "ms2_explained_intensity": 0.982}, {"metadata": {"COMPOUND_NAME": "Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.340000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427064", "EXTRACTSCAN": "1678", "SCANS": "567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "567", "FORMULA": "C30H45NO4", "INCHIAUX": "XIBYRYGLYVEURL-QRWOIXEJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-3910200000-dcaf293fe36f33c958e0"}, "peaks": [[51.28722, 4535.774902], [51.740189, 4483.61084], [60.62133, 4916.387695], [67.054626, 6403.603027], [73.728699, 4430.475586], [81.070297, 16874.708984], [83.009491, 4457.718262], [91.054573, 6384.684082], [92.551064, 34800.351562], [93.070084, 12104.895508], [95.085777, 10033.151367], [105.07045, 8888.986328], [107.08577, 15017.067383], [109.101257, 13810.679688], [121.101547, 11158.899414], [123.044403, 6693.689941], [133.100845, 16450.728516], [135.116364, 25534.820312], [136.075546, 15998.535156], [147.116501, 17241.216797], [149.132996, 9670.49707], [161.132477, 15387.308594], [163.14772, 15060.916016], [165.054276, 13997.111328], [170.092041, 11201.822266], [175.147125, 11094.212891], [177.163513, 8816.05957], [182.080994, 34342.1875], [189.163864, 14275.922852], [191.177414, 6350.624023], [215.177658, 7708.045898], [255.506363, 5715.666504], [263.677917, 5694.249023], [285.256653, 20975.849609], [356.279205, 5490.958496], [377.768433, 5976.871582], [484.346375, 60537.796875]], "ms2_explained_intensity": 0.6891}, {"metadata": {"COMPOUND_NAME": "Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.341000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:3885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427065", "EXTRACTSCAN": "1679", "SCANS": "568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "568", "FORMULA": "C30H45NO4", "INCHIAUX": "XIBYRYGLYVEURL-QRWOIXEJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001j-3920400000-120462478d68ae92b003"}, "peaks": [[50.22604, 3887.056885], [51.31554, 4576.275391], [53.815331, 10321.260742], [69.070389, 7633.022461], [79.054764, 11546.56543], [81.070427, 30009.919922], [81.074364, 4713.968262], [83.085617, 5187.451172], [91.054497, 9325.306641], [92.552406, 21067.037109], [93.070168, 21997.347656], [95.085892, 35239.976562], [97.101257, 7808.000488], [105.069946, 24748.201172], [107.085716, 26127.609375], [109.101372, 41224.425781], [119.085533, 16044.181641], [121.101227, 36776.078125], [123.116982, 15069.109375], [133.100677, 25810.783203], [135.116333, 58934.105469], [136.039185, 13086.601562], [137.057739, 5885.789551], [147.116806, 40687.34375], [149.131973, 26599.314453], [154.049133, 33575.519531], [159.116608, 11363.790039], [161.131714, 32010.371094], [163.14798, 12843.693359], [173.132843, 6881.376465], [175.147797, 13214.460938], [177.163086, 7420.064453], [189.16394, 25847.460938], [191.180222, 6385.094727], [192.844727, 5496.320312], [201.164429, 8008.945312], [203.179382, 16911.001953], [205.19487, 7387.302246], [215.17926, 13221.044922], [217.195038, 16614.927734], [229.194077, 13167.365234], [243.21077, 9794.578125], [299.271942, 52779.945312], [481.965424, 5806.365723], [484.340424, 216588.421875], [484.410736, 9353.146484]], "ms2_explained_intensity": 0.7204}, {"metadata": {"COMPOUND_NAME": "Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "484.341000", "EXACTMASS": "483.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:3733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427066", "EXTRACTSCAN": "1680", "SCANS": "569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "569", "FORMULA": "C30H45NO4", "INCHIAUX": "XIBYRYGLYVEURL-QRWOIXEJSA-N", "SELFIES": "[C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-2920300000-0ceb6c6d6be9a862a89d"}, "peaks": [[53.306301, 4373.570312], [53.815331, 12569.724609], [55.981441, 4027.02002], [57.07053, 4220.105469], [67.054749, 5350.009277], [69.070473, 7817.54541], [79.054626, 15720.097656], [80.104767, 4655.375977], [81.070557, 35039.285156], [81.649063, 5239.387695], [83.322929, 5227.094727], [91.054451, 10201.952148], [92.549637, 17827.130859], [93.070137, 21445.257812], [95.085899, 52373.890625], [105.070328, 29318.447266], [105.076363, 5346.700684], [107.085716, 50549.671875], [107.205177, 4815.577637], [109.101311, 45761.632812], [119.085342, 27904.753906], [121.101181, 48496.335938], [123.116783, 22432.300781], [133.101074, 41090.476562], [135.116501, 54537.320312], [136.039078, 20275.753906], [137.132278, 16880.251953], [145.10083, 11563.928711], [147.116699, 38427.28125], [149.13205, 34923.808594], [154.049408, 42542.65625], [159.116394, 11059.084961], [161.132339, 41934.082031], [163.147797, 22596.986328], [175.148376, 22046.771484], [177.163467, 13166.954102], [185.715958, 5093.816895], [187.147842, 9531.666016], [189.163559, 29583.199219], [191.17897, 10841.360352], [201.162979, 13054.512695], [203.178833, 15360.410156], [205.195175, 5798.900879], [215.17926, 19197.542969], [217.194534, 19962.056641], [229.195587, 8827.388672], [243.210129, 8891.056641], [257.22464, 8172.678711], [270.566925, 5977.035156], [272.510193, 5936.931152], [299.272888, 49994.105469], [369.023285, 6261.400391], [484.340729, 252594.140625], [487.271729, 6914.254395], [507.971924, 6247.035156]], "ms2_explained_intensity": 0.7299}, {"metadata": {"COMPOUND_NAME": "Serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "408.309000", "EXACTMASS": "407.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-27H,4-13H2,1-3H3,(H,28,29)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427067", "EXTRACTSCAN": "1681", "SCANS": "570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "570", "FORMULA": "C24H41NO4", "INCHIAUX": "NRDLKBFKQFIRLR-HXKCQBHMSA-N", "SELFIES": "[C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-052r-2920000000-ecdab494f8b3d83a21b3"}, "peaks": [[54.627392, 3435.894043], [55.823212, 4310.17627], [64.115593, 4860.769043], [69.070686, 6232.457031], [79.055183, 8478.560547], [81.070511, 24491.841797], [92.548698, 12398.371094], [92.554993, 13033.228516], [93.070297, 8423.841797], [95.085678, 34853.289062], [95.173531, 4818.04834], [98.658379, 4428.94043], [101.653214, 5005.608398], [105.07029, 9349.789062], [106.050011, 38905.410156], [107.085709, 23259.294922], [107.970734, 5481.785645], [109.101624, 28219.568359], [119.085297, 11748.50293], [119.618683, 5005.094727], [120.356789, 4784.983398], [121.101158, 28524.845703], [125.981522, 5680.979492], [133.100662, 13058.208984], [135.116684, 63793.832031], [137.133987, 5254.044434], [147.116394, 19107.941406], [149.131866, 25016.291016], [161.132599, 33449.792969], [163.1474, 17639.783203], [165.163391, 10405.413086], [175.147888, 20324.839844], [177.163284, 12328.948242], [189.162399, 24825.972656], [191.179077, 11592.887695], [201.165268, 6243.591309], [203.179718, 16039.214844], [215.179718, 8097.942383], [217.194031, 9013.707031], [229.194183, 8595.021484], [285.256836, 72093.664062], [289.50647, 4970.027344], [303.266449, 6250.578613], [318.206696, 4840.145508], [344.858582, 5406.490234], [408.30835, 43067.148438]], "ms2_explained_intensity": 0.8088}, {"metadata": {"COMPOUND_NAME": "Serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "408.310000", "EXACTMASS": "407.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-27H,4-13H2,1-3H3,(H,28,29)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427068", "EXTRACTSCAN": "1682", "SCANS": "571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "571", "FORMULA": "C24H41NO4", "INCHIAUX": "NRDLKBFKQFIRLR-HXKCQBHMSA-N", "SELFIES": "[C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-3920400000-1531c4cb604f6b3a3dc7"}, "peaks": [[54.235161, 4519.239258], [60.04501, 18257.744141], [67.054863, 12012.806641], [79.054787, 6820.932617], [81.070351, 40015.871094], [83.086014, 10652.025391], [88.039688, 7662.392578], [91.054619, 8024.26123], [92.553963, 20705.167969], [93.070236, 22604.791016], [95.085861, 57161.683594], [97.101593, 5735.234863], [105.069878, 12725.855469], [106.050003, 79856.539062], [107.085678, 26576.638672], [109.10144, 34427.707031], [119.085533, 21282.480469], [121.101143, 36615.144531], [123.116539, 21055.056641], [133.100952, 20715.765625], [135.116577, 47715.71875], [137.132553, 8079.720215], [141.940399, 4893.649414], [145.214905, 4474.511719], [147.116486, 26797.958984], [149.132172, 65727.789062], [151.147644, 8608.666992], [161.132355, 29900.441406], [163.147934, 28148.560547], [175.147568, 49928.457031], [177.164001, 14610.03125], [187.147537, 6107.761719], [189.163223, 52909.40625], [196.190125, 5610.074219], [201.16333, 5168.395508], [203.179123, 34163.464844], [203.520157, 5536.816895], [215.179153, 9431.780273], [229.19458, 7584.286621], [259.242218, 11659.958008], [262.523834, 5185.526367], [285.257233, 82239.640625], [341.044189, 5673.479004], [361.286835, 5261.820801], [408.309875, 311883.8125]], "ms2_explained_intensity": 0.7039}, {"metadata": {"COMPOUND_NAME": "Serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "408.310000", "EXACTMASS": "407.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-27H,4-13H2,1-3H3,(H,28,29)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427069", "EXTRACTSCAN": "1683", "SCANS": "572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "572", "FORMULA": "C24H41NO4", "INCHIAUX": "NRDLKBFKQFIRLR-HXKCQBHMSA-N", "SELFIES": "[C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-2920400000-7287b663e1bb4b6d65f9"}, "peaks": [[55.055031, 25181.074219], [55.158428, 9243.855469], [60.042389, 14993.117188], [60.045151, 216697.796875], [66.329376, 8388.138672], [67.054787, 39400.933594], [69.07048, 26352.431641], [79.054733, 50688.125], [81.070412, 198246.6875], [83.086197, 62949.964844], [88.039742, 68627.273438], [91.054672, 28441.544922], [92.551369, 59006.625], [93.07032, 113978.25], [95.085907, 309981.46875], [97.101379, 33047.667969], [105.07029, 65070.648438], [106.050079, 915274.0], [106.055946, 11932.719727], [106.177002, 10756.862305], [106.741653, 10754.666992], [107.085693, 181061.15625], [109.101349, 200397.6875], [119.085617, 80653.445312], [121.101181, 206623.625], [123.116753, 110896.929688], [131.085281, 14252.568359], [133.100952, 111583.523438], [135.116669, 272004.0], [137.131989, 59754.300781], [147.116577, 149859.71875], [149.132278, 417026.53125], [149.144348, 18536.041016], [151.148361, 18370.867188], [159.116241, 22365.011719], [161.132004, 163279.3125], [163.147644, 197574.484375], [175.147812, 273734.9375], [177.163254, 92076.75], [187.147125, 12236.658203], [189.163422, 255889.34375], [191.178558, 11571.017578], [198.510727, 10088.876953], [201.16362, 36737.035156], [203.178986, 203406.3125], [203.196625, 19803.533203], [215.179138, 40203.988281], [217.195923, 15187.862305], [229.19429, 52945.988281], [236.948074, 10802.257812], [243.209213, 16840.087891], [252.77095, 9647.095703], [259.24173, 63722.234375], [285.256897, 461242.75], [352.596497, 11468.912109], [408.309753, 1904801.875]], "ms2_explained_intensity": 0.7062}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.341000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427070", "EXTRACTSCAN": "1684", "SCANS": "573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "573", "INCHIAUX": "ZGCBBZVWMOPIOQ-MWPZAUJUSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1920400000-2576cd7156506a41d697"}, "peaks": [[50.580261, 6294.555664], [51.548962, 7203.029297], [56.614399, 5903.867188], [64.875603, 8458.920898], [67.054832, 14817.412109], [69.070663, 11678.678711], [69.803932, 7601.699219], [70.065804, 230177.109375], [76.108223, 8228.470703], [76.780289, 8152.165527], [79.054703, 25954.107422], [81.066948, 6349.529297], [81.070473, 75732.65625], [82.949127, 6568.474121], [91.054611, 27513.742188], [91.1586, 7526.875488], [92.54808, 24161.851562], [92.554688, 28641.296875], [93.070358, 67705.804688], [95.085854, 108034.351562], [102.47197, 8017.395508], [105.070137, 87923.742188], [107.079018, 10614.577148], [107.085777, 103908.929688], [109.101501, 78058.09375], [115.086708, 222732.734375], [116.070671, 401100.4375], [117.069733, 25906.84375], [119.085602, 88103.429688], [121.101089, 119661.421875], [123.116707, 34257.5], [129.07019, 11788.046875], [131.085526, 84235.054688], [133.099182, 155230.84375], [135.116516, 74362.320312], [137.133087, 16697.259766], [143.085114, 25804.427734], [144.092697, 11539.733398], [145.100952, 106048.523438], [147.116577, 198772.75], [147.128281, 11103.474609], [149.095703, 17219.984375], [149.132263, 109316.671875], [151.111298, 24112.677734], [151.147705, 11824.098633], [157.100983, 59265.011719], [159.116516, 198603.234375], [159.129013, 15255.923828], [161.132126, 143676.25], [163.147614, 91434.875], [167.280701, 7220.540527], [171.11644, 38571.972656], [173.132126, 187982.921875], [175.147949, 54475.285156], [177.127914, 9933.71875], [177.16362, 24958.0625], [185.13205, 51307.808594], [187.147522, 112203.328125], [189.163071, 25037.810547], [199.147629, 52356.234375], [200.15538, 37223.265625], [201.163071, 58290.308594], [203.179199, 29088.333984], [213.16304, 84567.375], [215.178955, 33570.949219], [227.178787, 92099.90625], [241.19577, 14778.674805], [283.209595, 11145.28418], [283.241364, 442163.84375], [283.273926, 11135.222656], [301.252472, 19097.980469], [318.278656, 31221.726562], [334.101593, 9632.618164], [334.144348, 7892.842285], [380.095184, 7648.198242], [415.330536, 116214.765625], [416.262421, 5198.592773], [416.314606, 143935.15625], [433.341461, 1396701.25]], "ms2_explained_intensity": 0.722}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.341000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427071", "EXTRACTSCAN": "1685", "SCANS": "574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "574", "INCHIAUX": "ZGCBBZVWMOPIOQ-MWPZAUJUSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-2930200000-fb1c743b8a667cb55b7a"}, "peaks": [[62.053532, 4427.791992], [70.06572, 9052.901367], [79.054688, 5621.70166], [81.070396, 53047.53125], [81.298401, 4862.571777], [87.055687, 16444.078125], [91.054512, 8803.97168], [92.548508, 12177.6875], [92.554787, 17805.107422], [93.070297, 14787.729492], [95.085709, 16172.421875], [99.25679, 5504.185059], [105.069832, 21727.804688], [105.618958, 5103.794434], [107.08551, 16720.054688], [109.101418, 17075.871094], [115.086777, 8285.0625], [116.03421, 7410.456055], [116.070557, 16922.207031], [119.085403, 19547.025391], [121.101707, 26669.705078], [123.116631, 6496.054688], [131.085373, 17364.435547], [133.060623, 148799.890625], [133.101318, 30525.042969], [135.11618, 21221.951172], [145.100876, 21274.570312], [147.116455, 42019.652344], [149.132263, 23505.484375], [151.111847, 5198.828125], [152.051544, 5483.323242], [157.100967, 7466.169434], [159.11676, 47871.664062], [161.132095, 25072.072266], [163.110916, 5294.577637], [163.148071, 16600.576172], [170.403976, 5848.242676], [173.131989, 38082.070312], [175.147614, 27628.892578], [177.162949, 8055.224121], [185.132599, 12997.165039], [187.147278, 23939.755859], [199.147766, 14758.413086], [201.163116, 15395.499023], [210.82196, 6159.245605], [213.162903, 25680.988281], [215.180038, 5903.414062], [227.179031, 17965.164062], [283.241302, 195026.609375], [283.264496, 5563.433105], [301.251587, 22273.869141], [433.300568, 162006.546875], [518.13147, 5510.8125], [623.022339, 5941.167969], [831.049438, 6162.021484]], "ms2_explained_intensity": 0.8153}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.342000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427072", "EXTRACTSCAN": "1686", "SCANS": "575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "575", "INCHIAUX": "ZGCBBZVWMOPIOQ-MWPZAUJUSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00lr-1920300000-50556af1d3df78ee4622"}, "peaks": [[52.675228, 4591.473633], [67.054848, 5301.612793], [69.070312, 7055.589844], [70.065781, 54056.773438], [79.054688, 6953.229492], [81.070457, 23845.164062], [87.356903, 5378.363281], [91.054779, 6600.543457], [92.552727, 28107.257812], [93.070236, 21544.144531], [95.085739, 30932.511719], [105.070129, 38080.511719], [107.085373, 24004.625], [109.101334, 20778.259766], [115.086708, 95656.1875], [116.070763, 106095.40625], [117.069962, 10485.675781], [119.085709, 36564.214844], [121.101219, 35486.828125], [123.116737, 8599.793945], [131.085236, 21836.429688], [133.098236, 56909.375], [135.116608, 16995.621094], [145.100998, 27717.1875], [147.116409, 58326.515625], [149.094894, 5957.593262], [149.132355, 23381.257812], [151.111404, 6897.029297], [157.101242, 16942.066406], [159.116592, 58926.304688], [161.132324, 32000.929688], [163.147888, 24052.300781], [171.116165, 8734.603516], [173.132385, 61002.871094], [175.148193, 16493.738281], [177.163757, 6386.740234], [178.021179, 4725.350098], [185.131943, 21862.984375], [187.147964, 28326.804688], [189.164062, 5044.999512], [199.147629, 18820.357422], [200.155579, 10952.704102], [201.163605, 17976.597656], [202.96991, 6521.98291], [203.17894, 15453.226562], [210.428177, 5107.15625], [213.162979, 26817.513672], [215.179199, 13555.750977], [227.17868, 48245.695312], [283.24118, 135391.671875], [283.273651, 5585.89209], [301.250916, 11437.78125], [318.280701, 7619.71875], [401.875671, 5952.354004], [408.282715, 6269.619141], [415.331573, 58056.757812], [416.312714, 26410.455078], [433.341553, 273814.90625]], "ms2_explained_intensity": 0.8073}, {"metadata": {"COMPOUND_NAME": "5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "454.293000", "EXACTMASS": "453.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H39NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18,20-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,20-,21+,22-,23-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427073", "EXTRACTSCAN": "1687", "SCANS": "576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "576", "INCHIAUX": "QTWBTWMMZVQUOO-WEXZHUSXSA-N", "FORMULA": "C28H39NO4", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1940000000-444fdff1e51f4041c8aa"}, "peaks": [[67.053429, 60727.570312], [67.057297, 31376.283203], [68.348106, 9361.652344], [69.069252, 30502.230469], [79.053192, 95894.882812], [81.068748, 435499.8125], [81.07412, 109064.578125], [81.076988, 16854.050781], [82.07267, 17096.884766], [83.084351, 53036.769531], [85.869324, 11744.484375], [90.03627, 27557.636719], [90.203102, 10531.389648], [91.052933, 99356.695312], [92.031532, 43413.539062], [92.551201, 67192.117188], [93.068573, 265461.9375], [93.074989, 46027.445312], [94.072533, 18589.173828], [95.084213, 478473.4375], [95.090958, 77479.46875], [96.087959, 26980.416016], [97.099792, 61548.917969], [98.836983, 10734.318359], [100.020378, 14369.352539], [102.016853, 15427.227539], [105.068367, 398488.34375], [105.076157, 48701.109375], [106.07196, 12281.802734], [106.99926, 10884.375977], [107.083931, 451243.84375], [107.092003, 51320.574219], [108.087753, 14663.43457], [109.063667, 17903.783203], [109.099564, 347259.96875], [109.107773, 45454.28125], [110.103043, 34955.011719], [110.588707, 10010.456055], [111.115623, 22062.861328], [117.068207, 94756.171875], [119.083763, 489395.59375], [119.093048, 44245.792969], [120.027, 18116.494141], [121.099373, 536887.0], [121.108948, 44074.097656], [122.102859, 29710.183594], [122.25901, 12183.964844], [123.079498, 18693.703125], [123.115021, 215191.34375], [123.124802, 21113.992188], [124.11869, 18625.613281], [129.067993, 41316.238281], [129.07637, 11429.391602], [131.083633, 336047.21875], [131.094116, 18538.820312], [132.046417, 26028.189453], [133.030624, 18402.433594], [133.04985, 15453.517578], [133.099258, 901740.6875], [133.110291, 58141.574219], [133.115341, 21240.40625], [134.042419, 25134.863281], [134.102692, 12097.435547], [135.026489, 20207.802734], [135.114838, 425193.65625], [135.125946, 35272.011719], [136.038971, 143296.09375], [136.118729, 24315.285156], [137.094101, 37884.726562], [137.130569, 73741.820312], [143.085266, 96688.5], [144.092377, 13533.595703], [145.100998, 461068.90625], [147.116562, 854390.125], [147.127625, 36038.613281], [148.118927, 12316.339844], [149.096313, 76237.0], [149.132324, 683910.25], [149.143387, 31129.863281], [150.05838, 87395.171875], [150.13414, 47754.175781], [151.059433, 46413.449219], [151.111679, 142187.40625], [151.148407, 72719.304688], [152.053436, 155495.46875], [154.049545, 513556.96875], [157.100845, 178792.0625], [158.107849, 25402.017578], [159.116547, 1033535.0625], [159.128647, 45654.578125], [161.094986, 13970.47168], [161.132233, 655395.25], [162.134216, 24964.724609], [163.109985, 26841.083984], [163.147888, 499356.875], [164.150558, 26895.548828], [165.125626, 24860.722656], [165.163681, 64311.96875], [166.671402, 11303.314453], [171.116608, 144481.8125], [172.12291, 13047.953125], [173.132172, 1030318.0625], [175.147797, 552573.5], [176.149338, 43969.511719], [177.126678, 23637.068359], [177.164429, 117096.820312], [178.165909, 13872.088867], [179.177673, 15488.417969], [180.063828, 49122.851562], [181.06723, 21072.201172], [183.116104, 23026.8125], [185.132248, 279619.0], [186.138336, 39191.945312], [187.004562, 11862.053711], [187.147903, 634346.8125], [189.148499, 13101.188477], [189.163406, 204934.21875], [190.165802, 31050.9375], [191.17894, 21694.628906], [198.139542, 12318.87793], [199.147751, 298736.0625], [200.155716, 142064.671875], [201.163391, 345634.65625], [203.179413, 298458.78125], [204.182144, 17088.640625], [211.146606, 13808.443359], [213.163269, 512027.59375], [214.170319, 34596.703125], [215.159409, 18051.884766], [215.179092, 305791.71875], [217.159073, 15199.418945], [217.193344, 48012.484375], [219.173599, 16524.994141], [225.163086, 12857.50293], [227.178864, 737768.4375], [228.186066, 16140.845703], [229.19371, 23724.4375], [231.173111, 19719.072266], [241.195084, 101296.28125], [243.209793, 27507.367188], [254.202576, 18082.767578], [255.210114, 81757.742188], [257.225189, 86027.09375], [259.241272, 23808.591797], [273.255707, 17650.238281], [283.241364, 4337367.5], [283.306305, 33592.578125], [285.256927, 133249.90625], [286.261047, 48129.347656], [287.263672, 63952.957031], [301.251984, 318165.15625], [394.301331, 13487.116211], [454.321289, 1561389.0], [719.236328, 14088.46875], [910.803345, 13006.550781]], "ms2_explained_intensity": 0.6377}, {"metadata": {"COMPOUND_NAME": "5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "454.294000", "EXACTMASS": "453.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H39NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18,20-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,20-,21+,22-,23-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427074", "EXTRACTSCAN": "1688", "SCANS": "577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "577", "INCHIAUX": "QTWBTWMMZVQUOO-WEXZHUSXSA-N", "FORMULA": "C28H39NO4", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1940000000-ad7ad852248c956d9ac5"}, "peaks": [[67.054993, 162557.015625], [68.63459, 19173.099609], [69.070374, 42668.949219], [70.809624, 25955.300781], [79.051117, 25779.037109], [79.054832, 224628.65625], [81.06546, 28053.933594], [81.070412, 925093.4375], [83.086014, 87045.132812], [83.632683, 23173.398438], [91.054573, 245161.125], [92.549622, 93756.210938], [92.556053, 37549.21875], [93.070267, 557143.5], [95.049637, 30641.167969], [95.085907, 766360.6875], [95.092133, 25954.289062], [97.101402, 82254.28125], [101.970123, 19881.300781], [105.070107, 692996.5], [107.078323, 28147.207031], [107.085709, 709779.375], [108.044571, 84509.007812], [109.064957, 24745.90625], [109.101349, 699010.8125], [111.116547, 31290.976562], [117.069939, 206904.453125], [119.085602, 790597.3125], [119.094322, 25717.787109], [121.101143, 1064151.0], [123.080841, 29215.255859], [123.116814, 340397.53125], [123.623718, 22108.298828], [129.069595, 76259.953125], [131.085373, 531059.1875], [133.100983, 1370956.375], [135.116623, 691637.5], [136.039032, 413363.3125], [137.095459, 71618.382812], [137.132309, 152616.46875], [143.085388, 158616.5625], [144.09317, 63982.847656], [145.100983, 731222.625], [145.109573, 15037.009766], [147.116562, 1599884.125], [149.096176, 100028.710938], [149.132187, 1114967.375], [151.111404, 293209.09375], [151.14798, 70594.679688], [152.033875, 269772.28125], [154.049561, 1330991.0], [157.100876, 303709.84375], [159.116501, 1792639.625], [160.124863, 25753.714844], [161.096161, 30228.048828], [161.132095, 1225095.875], [162.055176, 22253.103516], [163.111877, 46394.601562], [163.147766, 923037.9375], [165.127411, 48951.617188], [165.163437, 82103.421875], [171.116501, 208710.515625], [173.132126, 1740794.5], [175.147705, 764441.5], [177.127319, 76367.960938], [177.163498, 213008.546875], [179.142044, 33939.792969], [180.065155, 127538.078125], [181.068878, 62378.59375], [183.115265, 22838.121094], [185.116165, 23143.523438], [185.132156, 394700.96875], [187.147797, 1088442.0], [189.163406, 358628.0625], [191.142105, 24300.041016], [191.179657, 31869.517578], [198.139862, 32006.785156], [199.147797, 432399.96875], [200.155945, 178052.703125], [201.163437, 672037.125], [203.179047, 450145.21875], [205.158386, 28596.150391], [207.693451, 22829.369141], [213.163315, 964414.75], [213.183838, 43314.214844], [214.170258, 51886.929688], [215.178894, 296649.28125], [217.194366, 94661.054688], [219.174088, 28606.253906], [227.156555, 30395.941406], [227.178879, 737943.8125], [228.186935, 27028.566406], [231.174072, 36694.949219], [231.209396, 21675.310547], [239.178009, 34096.9375], [241.193497, 123440.632812], [243.209015, 63352.105469], [254.20224, 61937.878906], [255.210052, 157581.53125], [257.225891, 157411.078125], [259.241821, 33752.828125], [268.218689, 33219.898438], [273.258087, 30465.044922], [281.92868, 22508.673828], [283.241272, 6814086.5], [285.257568, 124546.3125], [301.251984, 528393.375], [354.387939, 24770.486328], [444.528381, 23915.123047], [454.293304, 2018156.125], [634.761719, 25651.470703]], "ms2_explained_intensity": 0.9336}, {"metadata": {"COMPOUND_NAME": "5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "454.294000", "EXACTMASS": "453.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H39NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18,20-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,20-,21+,22-,23-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427075", "EXTRACTSCAN": "1689", "SCANS": "578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "578", "INCHIAUX": "QTWBTWMMZVQUOO-WEXZHUSXSA-N", "FORMULA": "C28H39NO4", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1940000000-a9eab7a124805624c4bf"}, "peaks": [[66.654663, 13344.761719], [67.055038, 49427.109375], [68.639236, 14313.901367], [69.070663, 35342.53125], [79.05481, 94100.765625], [81.070427, 423180.375], [83.086037, 34070.742188], [91.05471, 133815.328125], [92.551872, 71308.117188], [93.070297, 280852.84375], [95.085892, 355819.0], [97.101624, 40307.945312], [105.070152, 360540.1875], [105.077019, 28228.039062], [107.085777, 335858.78125], [108.044548, 21585.785156], [109.101357, 309361.90625], [111.117416, 21135.335938], [113.367249, 16567.478516], [117.069817, 92605.5625], [119.085564, 384878.90625], [121.093849, 9870.113281], [121.101189, 497600.375], [123.079964, 16405.296875], [123.116837, 144476.6875], [126.246071, 13931.107422], [129.070389, 45947.210938], [131.085342, 294980.90625], [131.095047, 22700.503906], [133.100967, 751155.5], [133.111038, 30563.658203], [135.116562, 301982.28125], [136.038925, 192051.734375], [137.096008, 35304.253906], [137.132324, 65481.195312], [143.085327, 99616.046875], [144.093323, 31548.931641], [145.10083, 371072.5625], [145.11145, 29280.892578], [147.116486, 781983.1875], [147.128357, 24884.349609], [149.09642, 56095.261719], [149.132233, 506898.3125], [151.111511, 138085.5625], [151.148483, 32975.964844], [152.034302, 30347.529297], [154.049561, 491246.4375], [157.101181, 135282.171875], [159.102997, 31375.501953], [159.116547, 876286.125], [161.094116, 19092.701172], [161.118607, 25217.980469], [161.132141, 606001.6875], [162.054993, 38019.339844], [163.058472, 19648.380859], [163.11171, 29762.621094], [163.147812, 466102.1875], [163.161636, 24989.820312], [165.127502, 19992.439453], [165.163712, 66560.359375], [171.11644, 97649.195312], [173.132202, 774160.125], [175.147858, 338529.78125], [177.128662, 22832.478516], [177.163361, 77862.789062], [180.064896, 116199.742188], [181.068893, 57702.238281], [185.131866, 205197.640625], [186.140381, 27330.097656], [187.147736, 492977.40625], [189.162994, 158850.40625], [191.142532, 20703.855469], [191.179352, 17759.341797], [199.147644, 214772.390625], [200.155136, 79441.617188], [201.163208, 229583.796875], [203.178986, 190977.34375], [211.147141, 19983.304688], [212.049072, 17879.701172], [213.163239, 489761.5625], [214.170074, 22357.095703], [215.178772, 136650.984375], [217.194748, 47248.800781], [227.178894, 373679.34375], [231.176727, 17757.498047], [235.776703, 16034.479492], [241.192657, 75929.726562], [243.210312, 23032.802734], [254.200851, 19384.333984], [255.209198, 84695.445312], [257.225342, 63362.101562], [259.241882, 17467.716797], [283.241272, 3469106.5], [285.257507, 57714.585938], [301.251648, 246708.125], [344.050598, 18642.414062], [376.108978, 17565.816406], [454.292206, 740089.3125], [718.085571, 19287.550781]], "ms2_explained_intensity": 0.9377}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-23(24(33)34)5-4-14-30-25(28)29)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427076", "EXTRACTSCAN": "1690", "SCANS": "579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "579", "INCHIAUX": "UZGIBMBJRIBHKH-MGPLTCFISA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-2910700000-51ab9ac7c42a46460951"}, "peaks": [[70.065842, 32105.958984], [72.081573, 8924.868164], [79.054749, 5293.764648], [81.070427, 30581.681641], [85.08297, 4714.068848], [88.0149, 4922.872559], [92.552818, 36832.382812], [93.070213, 5440.683105], [105.070061, 5696.417969], [107.085716, 8772.21582], [112.08696, 13900.355469], [114.102913, 33480.011719], [116.070686, 34002.945312], [123.11602, 4680.201172], [130.097366, 21808.478516], [133.100525, 10164.994141], [145.101669, 8860.80957], [147.116989, 12383.425781], [158.092056, 50443.257812], [159.116409, 9244.588867], [161.131805, 9172.754883], [163.147583, 6289.266113], [173.132645, 7716.151367], [175.118561, 140518.453125], [187.147461, 11069.460938], [201.163452, 10374.428711], [254.771591, 5869.403809], [283.240173, 32871.859375], [301.25174, 7575.544922], [372.325317, 13818.150391], [416.313385, 26792.322266], [457.351135, 31695.519531], [475.363037, 272587.625], [541.833679, 6150.005371], [698.494629, 5757.453125], [719.154724, 7769.07666]], "ms2_explained_intensity": 0.5942}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-23(24(33)34)5-4-14-30-25(28)29)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427077", "EXTRACTSCAN": "1691", "SCANS": "580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "580", "INCHIAUX": "UZGIBMBJRIBHKH-MGPLTCFISA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-2910500000-6887af56c8e0e47ae335"}, "peaks": [[52.818039, 32142.929688], [58.244942, 4357.888672], [60.056252, 15012.15625], [67.054802, 5087.495605], [67.432213, 4698.324219], [70.065804, 86355.296875], [71.049751, 5568.512695], [72.081528, 36060.410156], [81.070374, 19225.148438], [91.054489, 11569.959961], [91.357773, 4383.141602], [92.553009, 21401.828125], [93.07016, 16333.424805], [95.085739, 22949.558594], [97.076363, 22017.800781], [98.060249, 6108.883301], [101.081093, 5408.01123], [105.070091, 21735.570312], [107.085632, 20268.628906], [109.101357, 19124.925781], [112.087158, 74415.4375], [114.102669, 159351.625], [116.07058, 88894.453125], [116.529617, 5369.04834], [117.069641, 5952.924805], [119.085487, 24279.623047], [121.101334, 14266.37793], [123.117538, 7738.349609], [130.097412, 70166.820312], [131.085342, 25038.927734], [133.100845, 35368.828125], [135.116425, 10647.732422], [143.085419, 8034.713379], [145.101089, 20874.300781], [147.11644, 36033.773438], [149.13176, 7312.957031], [149.457626, 6428.01416], [158.092072, 171023.578125], [159.116501, 40423.472656], [161.132065, 18597.201172], [163.147842, 11729.396484], [171.116974, 6782.314941], [173.131836, 34684.183594], [175.118515, 66856.992188], [175.147095, 11513.789062], [185.132355, 14175.041992], [187.148254, 11278.196289], [199.148117, 10136.371094], [200.154297, 7009.409668], [201.164612, 8827.055664], [215.178665, 7301.272461], [227.17897, 32946.878906], [247.446793, 6930.371582], [271.794403, 5994.239746], [283.240997, 52302.164062], [372.325897, 13800.428711], [373.912231, 6469.35791], [416.266205, 6212.492188], [416.313721, 33885.808594], [429.358521, 13199.0625], [429.532257, 6318.576172], [431.37439, 26014.470703], [453.838776, 5922.97998], [457.352783, 19806.666016], [470.800415, 6102.00293], [475.363007, 589037.875]], "ms2_explained_intensity": 0.6576}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-23(24(33)34)5-4-14-30-25(28)29)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427078", "EXTRACTSCAN": "1692", "SCANS": "581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "581", "INCHIAUX": "UZGIBMBJRIBHKH-MGPLTCFISA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-2900500000-04b49bea1296498a6e75"}, "peaks": [[52.815311, 17446.425781], [52.818001, 158009.484375], [60.056259, 68984.140625], [64.675323, 14290.111328], [70.06208, 27011.443359], [70.065788, 435028.0625], [71.865143, 17574.492188], [72.081459, 165862.359375], [79.054642, 26813.367188], [81.070396, 154142.515625], [87.079399, 15429.026367], [91.054466, 40699.664062], [92.547943, 29573.072266], [92.554283, 44843.710938], [93.070107, 62033.40625], [95.085808, 103675.65625], [97.076378, 96734.671875], [98.05999, 26576.535156], [103.551239, 15324.158203], [105.070084, 102258.15625], [107.085518, 108200.039062], [109.101402, 70826.585938], [110.49157, 14977.386719], [112.087029, 345699.53125], [113.071159, 18423.720703], [114.102707, 747713.4375], [116.062691, 35142.457031], [116.07061, 465926.84375], [116.078796, 24452.291016], [117.070221, 30500.970703], [119.085518, 112405.351562], [121.101097, 85355.101562], [123.117462, 26864.439453], [129.070068, 21584.707031], [130.09729, 315935.5625], [131.085358, 93021.179688], [133.100876, 129062.21875], [135.116501, 47565.351562], [140.081909, 18344.017578], [143.085358, 26693.935547], [145.100723, 83636.828125], [147.116516, 168783.578125], [149.132233, 69250.554688], [157.100754, 46536.984375], [158.078552, 24645.232422], [158.092102, 851275.8125], [158.105576, 24240.423828], [159.116638, 148206.546875], [161.132126, 75517.265625], [163.148087, 51259.265625], [171.116394, 27898.791016], [173.131912, 141789.65625], [175.118576, 481262.1875], [175.147736, 54227.046875], [184.068527, 16096.297852], [185.132599, 44296.058594], [186.14183, 16770.800781], [187.147842, 64272.011719], [189.163284, 20604.546875], [199.147812, 35981.183594], [201.163849, 41073.480469], [213.163406, 66452.125], [215.179779, 29493.142578], [227.179031, 84220.515625], [283.241394, 216529.203125], [294.433533, 18097.476562], [320.910217, 16711.339844], [349.460144, 16836.349609], [372.324371, 82034.28125], [387.829346, 17137.955078], [398.303406, 20110.914062], [410.664276, 18797.222656], [415.327942, 20770.123047], [416.314728, 246517.46875], [429.356964, 52755.308594], [431.372559, 99743.054688], [457.350677, 71373.257812], [458.335815, 16395.855469], [475.363068, 2974839.25]], "ms2_explained_intensity": 0.6784}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.330000", "EXACTMASS": "465.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21,23-27,31H,9-18H2,1-3H3,(H,33,34)/t19?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427079", "EXTRACTSCAN": "1693", "SCANS": "582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "582", "INCHIAUX": "UJQRBOXTRJNDKQ-BEUUKODESA-N", "FORMULA": "C30H43NO3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00si-1920000000-7115ca04cb95586e23ff"}, "peaks": [[51.814201, 6309.757324], [56.815441, 5045.864746], [67.054741, 11404.203125], [79.054802, 11796.242188], [81.070358, 57708.65625], [89.730087, 5397.091797], [91.054451, 18928.667969], [92.553017, 27064.154297], [93.070389, 34505.820312], [95.086113, 37136.820312], [105.070129, 60590.550781], [107.085907, 39399.523438], [109.101372, 42115.621094], [109.950699, 5312.961426], [111.71701, 5207.740723], [117.069733, 15684.992188], [119.085579, 49460.414062], [120.080841, 119650.828125], [121.101341, 47322.457031], [123.116737, 11373.345703], [131.085236, 40148.308594], [133.101028, 60695.550781], [135.116455, 29742.945312], [143.085678, 12107.525391], [144.092484, 8433.520508], [145.101105, 50795.375], [147.116623, 65092.175781], [149.132538, 34383.878906], [151.111938, 7575.063965], [152.27066, 6582.866699], [157.100922, 20225.9375], [159.116592, 72029.992188], [160.81041, 5211.85791], [161.132156, 45213.453125], [163.147522, 29692.330078], [166.049438, 24242.613281], [166.085846, 131512.1875], [171.116364, 15054.420898], [173.132126, 71747.125], [175.147781, 31494.167969], [177.162445, 8612.080078], [185.132065, 20043.949219], [187.148346, 34743.050781], [189.16391, 12082.077148], [199.147842, 23561.6875], [200.156036, 8730.736328], [201.16333, 20191.308594], [203.179169, 17330.917969], [213.16304, 37216.960938], [215.178711, 24586.986328], [217.194763, 9153.989258], [217.850388, 5259.90332], [227.178238, 28325.757812], [241.194595, 6436.616699], [255.210144, 6351.370117], [259.049561, 5865.112305], [283.241241, 192016.171875], [284.192596, 11205.670898], [301.253174, 6849.840332], [448.283569, 13950.838867], [466.336792, 104740.335938]], "ms2_explained_intensity": 0.902}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.330000", "EXACTMASS": "465.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21,23-27,31H,9-18H2,1-3H3,(H,33,34)/t19?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427080", "EXTRACTSCAN": "1694", "SCANS": "583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "583", "INCHIAUX": "UJQRBOXTRJNDKQ-BEUUKODESA-N", "FORMULA": "C30H43NO3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00si-1920000000-f62047629bb215736135"}, "peaks": [[51.814461, 37385.203125], [55.054909, 32405.628906], [58.564919, 10290.912109], [61.743801, 9730.691406], [67.054802, 40936.507812], [67.512466, 10402.457031], [69.070473, 37135.691406], [70.034714, 11571.291992], [79.054764, 75030.664062], [81.070427, 316680.34375], [81.075371, 14803.907227], [83.086014, 32641.597656], [91.054611, 102337.359375], [92.548607, 53342.300781], [92.555183, 35360.6875], [93.070236, 188870.546875], [95.085899, 230131.984375], [97.101357, 32678.068359], [98.028297, 10696.294922], [103.054413, 22038.697266], [105.070099, 261654.78125], [105.3974, 14486.214844], [105.533127, 11669.264648], [107.08567, 258804.359375], [109.101433, 174394.125], [117.069771, 67033.5625], [119.085579, 305793.0], [120.080841, 711302.375], [120.087967, 14084.116211], [121.101143, 245610.5625], [122.682648, 11720.128906], [123.116592, 89473.3125], [125.671272, 12061.716797], [129.069672, 24840.888672], [131.048996, 29053.136719], [131.085403, 214211.15625], [133.101028, 422397.53125], [135.116684, 184473.765625], [135.126251, 19892.943359], [137.096054, 18152.914062], [137.132675, 34763.355469], [143.085464, 64077.683594], [145.100922, 268028.875], [145.111633, 22040.013672], [147.116501, 490545.4375], [149.059433, 36774.605469], [149.0961, 49268.175781], [149.132339, 234601.078125], [151.111511, 47732.585938], [151.147659, 31309.087891], [153.202133, 14706.099609], [155.266235, 11222.776367], [157.100952, 126587.164062], [158.108444, 15878.155273], [159.10321, 20906.226562], [159.116547, 539343.0], [161.132065, 277813.125], [162.800537, 12552.679688], [163.111923, 21143.958984], [163.147675, 220458.109375], [165.163788, 24581.570312], [165.472412, 11736.802734], [166.071426, 28101.464844], [166.0746, 16958.714844], [166.085938, 978774.5625], [166.100372, 24697.126953], [171.116623, 81555.695312], [173.132095, 466292.625], [175.147873, 194321.375], [177.128647, 14535.458984], [177.163467, 42796.785156], [184.696075, 12925.476562], [185.132462, 143507.25], [185.148468, 16941.640625], [186.140091, 29067.287109], [187.147873, 305840.65625], [189.163361, 72855.9375], [191.179001, 21416.832031], [197.132294, 14637.580078], [199.14772, 140488.46875], [199.165176, 16904.412109], [200.155136, 69298.414062], [201.16333, 148300.890625], [203.178986, 103750.609375], [213.163025, 248715.046875], [214.16983, 19428.003906], [215.178497, 119432.25], [227.17894, 363365.4375], [228.186844, 15916.563477], [241.195023, 49408.765625], [243.20993, 13954.311523], [255.209381, 28287.8125], [257.226349, 21398.873047], [283.216583, 21514.041016], [283.241302, 1376292.75], [301.251007, 76865.632812], [466.32962, 879009.75]], "ms2_explained_intensity": 0.8971}, {"metadata": {"COMPOUND_NAME": "Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.341000", "EXACTMASS": "504.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O3/c1-19(35)25-10-11-26-24-9-8-21-17-22(12-14-31(21,2)27(24)13-15-32(25,26)3)34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28/h4-7,18,21-22,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t21?,22?,24-,25+,26-,27-,29?,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427081", "EXTRACTSCAN": "1695", "SCANS": "584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "584", "INCHIAUX": "VCMBPNHFAHFORF-KTZRKSFWSA-N", "FORMULA": "C32H44N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0a5j-1920010000-a002d2848360516d7a21"}, "peaks": [[55.055, 6049.333984], [56.146488, 9044.257812], [56.148891, 24077.847656], [67.054688, 20154.796875], [69.07048, 11374.336914], [79.054672, 34126.386719], [81.066093, 9196.976562], [81.07045, 117764.125], [82.08918, 6391.121582], [83.086273, 5741.383301], [87.326637, 5366.05957], [89.198097, 5577.51123], [91.05452, 38332.914062], [92.550873, 35297.957031], [93.070259, 72596.789062], [95.080292, 9276.479492], [95.085907, 108176.414062], [97.101479, 14703.382812], [105.070137, 119064.40625], [107.085762, 113662.664062], [109.094299, 7126.412598], [109.101334, 87429.726562], [115.053787, 6854.274902], [117.057503, 9010.893555], [117.069946, 39504.535156], [118.065132, 55356.707031], [119.077682, 9489.291992], [119.085617, 104323.976562], [121.101158, 144866.078125], [123.116676, 29788.335938], [129.069595, 13446.584961], [131.08519, 82135.695312], [132.070648, 10030.313477], [132.080536, 113456.46875], [133.091309, 10445.404297], [133.100983, 177589.125], [135.116577, 74070.398438], [137.131943, 10743.916992], [142.064774, 7625.946289], [142.077545, 8041.223633], [143.074722, 6983.609375], [143.084732, 34538.144531], [144.080627, 60741.039062], [144.092499, 15630.163086], [145.101028, 109675.992188], [146.059845, 316356.375], [146.070343, 6609.325684], [147.116608, 210671.25], [147.128372, 10688.65625], [149.095688, 12428.332031], [149.132065, 95664.789062], [151.111404, 18180.503906], [151.14827, 7874.882324], [157.101166, 46731.660156], [158.108566, 8736.201172], [159.091171, 25976.595703], [159.116547, 204522.390625], [161.132034, 140312.859375], [163.111465, 7363.559082], [163.147842, 81144.414062], [165.16394, 8347.323242], [170.059982, 19794.212891], [171.116409, 34093.820312], [173.132217, 181869.078125], [175.148087, 59665.199219], [177.127014, 12650.651367], [177.163635, 18723.966797], [185.132141, 49650.480469], [186.139984, 8345.959961], [187.147614, 120086.539062], [188.070282, 882150.125], [189.163315, 24036.222656], [199.147491, 48587.585938], [200.155487, 25646.25], [201.1633, 56276.21875], [203.178787, 31056.552734], [205.096878, 362283.21875], [211.148743, 7176.175781], [213.163269, 90640.03125], [215.178909, 36480.664062], [227.178589, 71994.234375], [241.193939, 24171.824219], [254.203384, 8515.568359], [255.210114, 11591.151367], [257.226776, 7222.673828], [283.208588, 11033.936523], [283.241333, 474931.3125], [283.273651, 12941.371094], [301.252686, 30308.683594], [374.268036, 73162.710938], [505.341034, 463926.65625]], "ms2_explained_intensity": 0.8998}, {"metadata": {"COMPOUND_NAME": "Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.341000", "EXACTMASS": "504.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O3/c1-19(35)25-10-11-26-24-9-8-21-17-22(12-14-31(21,2)27(24)13-15-32(25,26)3)34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28/h4-7,18,21-22,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t21?,22?,24-,25+,26-,27-,29?,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427082", "EXTRACTSCAN": "1696", "SCANS": "585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "585", "INCHIAUX": "VCMBPNHFAHFORF-KTZRKSFWSA-N", "FORMULA": "C32H44N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-0a5i-1930000000-e1203c76e411b15af0ec"}, "peaks": [[50.92627, 4723.970215], [53.860168, 6054.939941], [55.054852, 10029.055664], [56.14883, 33040.859375], [65.992989, 5333.581543], [67.054688, 25400.474609], [67.434113, 5099.813965], [69.070267, 17821.693359], [79.054733, 42041.703125], [81.066116, 9686.380859], [81.070381, 140669.015625], [83.085991, 10929.62793], [83.519478, 5993.740723], [87.256798, 6294.368652], [91.05455, 61272.113281], [92.54998, 32499.701172], [93.065079, 8932.551758], [93.070312, 109453.53125], [93.427582, 6487.352051], [95.080437, 10212.795898], [95.08593, 138749.390625], [97.101173, 18238.546875], [105.070129, 148675.65625], [107.085732, 136774.09375], [109.101334, 103355.34375], [115.054367, 9372.248047], [117.056892, 9959.478516], [117.069969, 36662.710938], [118.065147, 64504.828125], [119.077713, 11478.890625], [119.085587, 167187.0625], [121.093163, 10975.117188], [121.101151, 146917.84375], [123.11692, 46383.910156], [129.06987, 18014.494141], [131.085464, 127715.023438], [132.080612, 165837.046875], [133.100998, 235230.03125], [135.116653, 92202.640625], [137.095215, 8269.697266], [137.131973, 15491.931641], [142.065094, 15320.183594], [143.074448, 6557.717285], [143.085312, 33662.769531], [144.080444, 69773.96875], [144.092392, 15359.707031], [145.100922, 155696.875], [146.059799, 366948.46875], [146.069183, 5612.076172], [147.116592, 270982.65625], [147.128433, 13063.017578], [149.096115, 14298.371094], [149.132248, 111526.65625], [151.111725, 38221.382812], [157.100906, 63046.988281], [159.091125, 25826.529297], [159.116623, 289779.09375], [159.127579, 4717.861328], [159.130402, 7772.331543], [161.132202, 140113.3125], [163.112381, 10475.743164], [163.147583, 102577.085938], [165.126419, 6278.072266], [165.163361, 10018.03418], [167.920227, 7274.583984], [170.059616, 24014.984375], [171.115845, 54575.328125], [172.124176, 8159.259766], [173.132172, 231687.046875], [175.14769, 91374.796875], [177.127655, 8209.459961], [177.162842, 22424.572266], [183.117096, 7646.007324], [185.132126, 97266.976562], [186.140625, 8682.679688], [187.147903, 158035.609375], [188.070236, 1162793.0], [189.163452, 36651.019531], [197.132019, 8042.01416], [198.140274, 7022.136719], [199.147888, 83313.359375], [200.155701, 51186.914062], [201.163269, 81497.757812], [203.179123, 38901.886719], [205.096771, 507310.46875], [205.116714, 14230.510742], [213.163376, 144614.875], [215.179199, 68043.4375], [217.194809, 9407.511719], [227.156647, 9548.587891], [227.178864, 159472.578125], [228.186523, 9267.676758], [241.194336, 15407.265625], [243.211029, 7821.532227], [244.933029, 8370.561523], [255.210571, 17959.320312], [257.226318, 19973.242188], [283.241272, 681198.6875], [301.250702, 37672.292969], [374.267944, 93970.273438], [488.31546, 18875.402344], [505.341095, 572579.9375], [515.911438, 6632.05957]], "ms2_explained_intensity": 0.9053}, {"metadata": {"COMPOUND_NAME": "Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "505.342000", "EXACTMASS": "504.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H44N2O3/c1-19(35)25-10-11-26-24-9-8-21-17-22(12-14-31(21,2)27(24)13-15-32(25,26)3)34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28/h4-7,18,21-22,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t21?,22?,24-,25+,26-,27-,29?,31-,32+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427083", "EXTRACTSCAN": "1697", "SCANS": "586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "586", "INCHIAUX": "VCMBPNHFAHFORF-KTZRKSFWSA-N", "FORMULA": "C32H44N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-001r-1960010000-5012a41ad4c9190fad5c"}, "peaks": [[75.31163, 6039.438477], [79.054703, 20454.933594], [81.070473, 252748.859375], [84.201393, 5657.549805], [91.054466, 16556.123047], [92.549973, 27835.255859], [93.070282, 34301.109375], [95.086037, 39614.300781], [97.101273, 12435.885742], [105.070107, 43421.878906], [107.085609, 41899.179688], [109.101303, 36828.855469], [117.069794, 8842.014648], [118.06488, 9502.801758], [119.085426, 33415.78125], [119.228142, 4796.755371], [121.101532, 37243.390625], [123.116707, 13910.989258], [131.085709, 31890.210938], [131.094025, 5301.391113], [132.080612, 26029.728516], [133.100891, 66075.015625], [135.116562, 42034.128906], [144.08049, 18939.064453], [145.10144, 48008.730469], [146.059845, 138453.0], [147.116455, 74176.304688], [149.132156, 56935.324219], [157.101028, 14290.540039], [159.091736, 13088.022461], [159.116699, 79982.523438], [161.132446, 73140.023438], [163.147263, 18124.041016], [165.127136, 6580.994629], [170.05954, 7598.881348], [171.11734, 7935.489746], [173.132202, 98260.265625], [175.147797, 66950.367188], [177.1633, 6776.654785], [185.132355, 16698.681641], [187.147766, 127231.171875], [187.706085, 7446.132812], [188.052841, 12575.758789], [188.070267, 564089.625], [189.163467, 69491.578125], [199.147949, 31231.632812], [201.16362, 62944.789062], [203.179169, 23113.296875], [205.096848, 254444.421875], [213.162857, 33384.054688], [215.179214, 36280.433594], [217.195114, 23228.195312], [227.179214, 57448.949219], [241.19519, 14124.808594], [255.210068, 16243.595703], [257.226349, 17757.65625], [283.241425, 878848.8125], [301.25174, 76643.507812], [374.266785, 10408.19043], [505.279907, 5199.994629], [505.341003, 216129.953125], [719.253662, 6721.15918], [728.579529, 7036.875], [838.212952, 8200.368164], [855.43689, 7172.590332]], "ms2_explained_intensity": 0.9238}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.357000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427084", "EXTRACTSCAN": "1698", "SCANS": "587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "587", "INCHIAUX": "JSDDRPZFLWNWKQ-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00kr-2910400000-c1e37201bf21cddd34bb"}, "peaks": [[55.054932, 39911.441406], [62.278198, 14524.285156], [67.054977, 118862.429688], [67.441467, 14395.498047], [69.07048, 27932.087891], [70.062019, 30619.205078], [70.065804, 673949.0], [71.04966, 25495.285156], [74.024017, 52553.859375], [77.247017, 16465.40625], [79.054657, 112069.398438], [81.066132, 33213.167969], [81.070457, 494460.25], [83.086021, 97603.5625], [87.055763, 172440.9375], [88.039772, 28000.878906], [91.054657, 84627.523438], [92.55143, 106264.890625], [92.992462, 18174.021484], [93.070282, 258545.359375], [95.085907, 579810.125], [97.075653, 22298.960938], [97.10141, 84035.609375], [105.07016, 185239.734375], [107.085739, 436803.4375], [109.101349, 481625.53125], [111.117554, 19558.771484], [115.078827, 37763.429688], [115.086693, 594410.625], [116.034691, 37017.6875], [116.070717, 1003331.0625], [116.077477, 14424.467773], [116.692657, 16735.822266], [119.085617, 238377.578125], [121.101196, 573529.6875], [121.657562, 20521.496094], [123.116631, 276011.59375], [126.232674, 17663.402344], [131.085556, 26496.382812], [131.476837, 17897.792969], [133.060608, 1265608.625], [133.068573, 19964.90625], [133.10141, 250198.53125], [135.10611, 35216.359375], [135.116638, 769834.1875], [137.132355, 103111.234375], [145.100739, 66875.390625], [147.116577, 380724.5], [149.123032, 12800.800781], [149.132187, 590860.875], [151.147736, 58959.710938], [159.116653, 64803.511719], [161.132187, 425877.65625], [163.147629, 387700.34375], [165.163437, 73845.546875], [173.132278, 54593.21875], [175.147675, 557637.9375], [175.162979, 23488.376953], [176.46167, 17106.550781], [177.163467, 206330.046875], [187.148193, 47550.019531], [189.163452, 537459.3125], [191.179001, 129207.84375], [201.162933, 102447.21875], [203.179016, 271578.34375], [215.178711, 123336.5625], [217.194504, 54263.011719], [229.19455, 92490.203125], [243.2108, 23046.414062], [259.240967, 67244.273438], [285.25708, 770226.6875], [285.283936, 16833.556641], [303.2677, 40752.425781], [320.292816, 111321.65625], [372.326294, 21659.707031], [417.346985, 614287.0], [418.271606, 33947.527344], [418.330505, 1074069.5], [435.361755, 3528593.75]], "ms2_explained_intensity": 0.7911}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.357000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427085", "EXTRACTSCAN": "1699", "SCANS": "588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "588", "INCHIAUX": "JSDDRPZFLWNWKQ-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-3910500000-4b19c8d5fe1b44c0f629"}, "peaks": [[59.435791, 4024.842773], [67.054947, 8874.985352], [69.125282, 4284.711426], [70.062523, 5754.183594], [70.065826, 68928.664062], [74.024277, 5653.070801], [75.496887, 4214.391602], [81.070427, 38196.976562], [83.0858, 10230.84082], [87.055687, 21782.587891], [91.054581, 6823.264648], [92.553436, 15639.675781], [93.070374, 29305.751953], [95.086014, 53026.800781], [97.101089, 6306.279297], [105.070122, 15541.708008], [107.085693, 24711.117188], [109.101288, 32412.191406], [115.086922, 21378.257812], [116.070763, 112956.875], [119.085472, 14403.786133], [120.579178, 5058.193848], [121.101227, 41151.15625], [123.116913, 19245.414062], [133.060623, 141481.265625], [133.100494, 21138.767578], [135.116577, 50951.292969], [137.132065, 9081.908203], [145.101288, 6642.312012], [147.116425, 21299.107422], [149.132248, 61299.394531], [159.117508, 5873.023438], [161.132721, 30509.855469], [163.147903, 36171.824219], [173.132828, 5052.751465], [175.147568, 61036.082031], [177.164368, 16620.087891], [189.163345, 38067.636719], [203.179092, 22915.816406], [229.19426, 6379.135742], [259.243713, 5911.169922], [285.256409, 55149.902344], [320.293732, 17609.683594], [390.333588, 6014.171875], [417.3461, 17550.574219], [418.331116, 18423.826172], [435.311218, 86416.125], [435.365784, 355452.53125]], "ms2_explained_intensity": 0.6649}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.357000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427086", "EXTRACTSCAN": "1700", "SCANS": "589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "589", "INCHIAUX": "JSDDRPZFLWNWKQ-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00kr-2710900000-11cde6a9b0f02775a1d5"}, "peaks": [[62.583931, 18145.771484], [67.054764, 39547.605469], [70.062073, 50474.613281], [70.065804, 855108.375], [79.05471, 47732.859375], [81.070396, 303439.125], [83.085983, 90515.25], [87.055847, 37101.730469], [89.37825, 18094.875], [90.532753, 18489.152344], [91.054451, 41290.585938], [92.550926, 87905.601562], [93.070213, 185936.328125], [95.085892, 409165.8125], [97.101471, 43326.617188], [105.070084, 103408.8125], [106.073219, 20786.150391], [107.085701, 240762.15625], [109.101387, 287943.125], [113.762062, 21444.521484], [115.086746, 828248.4375], [115.094833, 51294.378906], [116.070702, 1581270.5], [119.085739, 165599.8125], [121.101242, 342017.125], [123.116814, 198341.90625], [131.085388, 27533.806641], [133.060638, 157913.21875], [133.098984, 198683.5], [134.063797, 59889.75], [135.064651, 66939.539062], [135.116653, 414481.90625], [137.132339, 99439.320312], [145.100784, 51190.925781], [147.116653, 217580.171875], [148.119583, 26986.054688], [149.120956, 48376.621094], [149.132263, 656486.125], [150.136444, 22215.101562], [159.11673, 70329.8125], [161.132355, 323674.90625], [163.147873, 315054.96875], [173.132309, 35155.226562], [174.134598, 32915.445312], [175.147903, 453933.34375], [176.151031, 22776.273438], [177.163422, 135927.609375], [187.147736, 41517.960938], [188.151688, 28787.480469], [189.163513, 392949.40625], [191.18045, 36185.519531], [201.163574, 39913.523438], [203.178894, 293961.5625], [215.178604, 74988.320312], [217.194931, 35549.238281], [220.708664, 22112.554688], [220.841476, 23832.873047], [229.194748, 84939.085938], [259.241455, 83320.476562], [283.241882, 60710.207031], [284.2453, 69742.757812], [285.256561, 567056.4375], [320.294006, 171538.421875], [390.334198, 41011.089844], [417.346619, 844631.125], [418.330536, 1211037.375], [435.357483, 7715334.5], [599.753784, 24183.964844], [717.768738, 32613.816406]], "ms2_explained_intensity": 0.6064}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.357000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427087", "EXTRACTSCAN": "1701", "SCANS": "590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "590", "INCHIAUX": "JSDDRPZFLWNWKQ-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014r-3810900000-ed6a725c4ffb21d3e49e"}, "peaks": [[59.966961, 4479.676758], [60.85471, 4696.654297], [67.054787, 5572.660645], [67.777786, 4467.845703], [70.062599, 5203.72168], [70.065804, 62974.257812], [70.385559, 4350.957031], [80.627487, 4477.347168], [81.070473, 29569.447266], [83.085663, 7013.919922], [92.550323, 19123.537109], [93.070198, 15890.884766], [95.086052, 40205.136719], [95.586243, 4778.165039], [105.069794, 11412.259766], [107.085869, 24055.181641], [109.10125, 24941.675781], [115.086632, 71800.414062], [116.070747, 87619.640625], [119.085587, 12760.113281], [121.101257, 29124.425781], [123.116676, 19320.589844], [129.028137, 5699.613281], [133.101273, 13429.391602], [133.182541, 5656.887207], [135.116394, 30731.035156], [137.131531, 4846.911621], [147.116562, 14608.705078], [149.132278, 43094.378906], [161.132019, 19835.099609], [163.148499, 25529.912109], [163.160477, 4774.415039], [175.147797, 44465.160156], [177.163071, 12993.320312], [189.16333, 10821.953125], [201.163086, 6889.14209], [203.178879, 19605.484375], [215.179077, 5732.780273], [218.795898, 4500.572754], [218.819901, 5190.728516], [259.243591, 5403.993652], [259.725372, 6408.735352], [285.25769, 34340.425781], [320.291321, 10075.911133], [348.676117, 7220.443848], [378.800262, 5416.617188], [406.11203, 5549.692383], [417.346344, 92829.148438], [418.330536, 194197.75], [435.356598, 278888.96875]], "ms2_explained_intensity": 0.7232}, {"metadata": {"COMPOUND_NAME": "Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "457.338000", "EXACTMASS": "434.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427088", "EXTRACTSCAN": "1702", "SCANS": "591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "591", "INCHIAUX": "JSDDRPZFLWNWKQ-JJPZVKLKSA-N", "FORMULA": "C26H46N2O3", "SELFIES": "[C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-0402900000-f271ab577cb43a9c009d"}, "peaks": [[67.791718, 4481.553223], [72.10733, 4386.663086], [81.070099, 8161.483398], [85.340378, 5209.682129], [92.55201, 25178.755859], [102.652191, 5104.95459], [110.071404, 22422.96875], [119.085213, 5732.027832], [126.514397, 4907.185059], [128.49295, 4997.617676], [133.10112, 9009.998047], [135.116745, 6483.484375], [138.01593, 81436.53125], [138.052261, 97388.648438], [149.132019, 6849.37207], [155.042313, 41702.371094], [156.076385, 53302.675781], [157.08046, 8814.113281], [268.269592, 6794.314941], [284.244568, 12765.635742], [341.217987, 6123.603027], [350.769653, 5302.599609], [354.274872, 39503.371094], [372.285675, 15089.694336], [377.724396, 5805.408203], [398.265564, 141255.6875], [413.309418, 13046.820312], [439.325592, 12111.522461], [440.312469, 39317.03125], [457.296387, 280154.59375], [457.339813, 400098.59375], [458.338318, 10892.983398], [546.852783, 6018.662109], [809.026672, 6502.018066], [841.542236, 6647.215332], [858.793457, 5824.408203], [859.17218, 5694.29248]], "ms2_explained_intensity": 0.4074}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.356000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427089", "EXTRACTSCAN": "1703", "SCANS": "592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "592", "INCHIAUX": "DDRHRPKQCCBKIH-AHEUAYEZSA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-1920300000-31b4876866e06dde5862"}, "peaks": [[67.054703, 16084.611328], [69.070389, 13603.077148], [79.054802, 29652.136719], [80.275078, 6295.508789], [81.066238, 7681.242676], [81.070419, 118681.40625], [83.085747, 7786.959473], [84.044891, 122929.570312], [84.080948, 23087.148438], [89.341927, 5537.117188], [90.694107, 5395.532227], [91.054443, 26502.101562], [92.548401, 13499.598633], [92.55484, 20045.648438], [93.070213, 61079.226562], [94.005127, 5398.194336], [95.085777, 74267.390625], [97.101059, 16186.867188], [101.070747, 25739.376953], [101.076591, 5719.126465], [102.055313, 7173.020508], [103.174309, 6120.06543], [105.070023, 99305.515625], [107.085663, 93364.554688], [109.10125, 70096.671875], [111.827957, 10793.393555], [117.069931, 28367.216797], [119.085548, 104472.914062], [121.093193, 7928.010742], [121.101067, 113475.460938], [123.116867, 35661.816406], [125.09552, 6660.00293], [128.061829, 6318.883301], [129.069275, 7607.508789], [130.049698, 683047.6875], [130.058502, 10363.660156], [130.0858, 45567.019531], [131.08522, 76882.234375], [133.091492, 11272.125977], [133.100967, 173276.875], [135.116608, 73977.257812], [137.095428, 7787.902832], [137.131927, 16345.977539], [143.08461, 20051.925781], [144.092422, 8397.165039], [145.100906, 96156.203125], [146.854645, 5943.375488], [147.076096, 638471.625], [147.086563, 12087.485352], [147.116425, 218773.0], [149.095627, 14995.991211], [149.132172, 98681.429688], [151.11116, 14822.458984], [151.147827, 6326.428711], [153.845917, 6319.814453], [157.101227, 40140.515625], [159.116486, 222511.953125], [161.132111, 124871.90625], [163.110489, 6106.609375], [163.14772, 92927.460938], [171.117081, 30957.355469], [173.131958, 208153.703125], [175.147522, 84675.171875], [177.126953, 8576.673828], [177.162537, 15578.503906], [185.132233, 43905.140625], [186.138367, 8692.337891], [187.147751, 118303.757812], [189.163345, 37823.902344], [196.315735, 7363.007812], [199.147766, 68603.210938], [200.156067, 29718.011719], [201.163437, 81190.484375], [203.179092, 30568.009766], [213.163116, 99202.429688], [215.178711, 43050.199219], [227.178574, 93894.953125], [228.184753, 8280.143555], [241.19368, 13993.883789], [255.209366, 9033.386719], [257.225616, 15851.160156], [283.24115, 583421.6875], [283.266968, 7810.790527], [283.274109, 12861.881836], [294.523804, 6133.402832], [301.250275, 31998.394531], [401.313446, 10633.24707], [429.342621, 15622.412109], [447.318329, 1695649.375], [489.795959, 6540.879395], [559.660583, 7215.166016], [617.492126, 7584.863281], [657.244385, 6419.729004], [739.398865, 8013.29541]], "ms2_explained_intensity": 0.7411}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.357000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427090", "EXTRACTSCAN": "1704", "SCANS": "593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "593", "INCHIAUX": "DDRHRPKQCCBKIH-AHEUAYEZSA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-3940700000-c1b24c5844514e15ce5b"}, "peaks": [[62.36945, 4866.230957], [81.070267, 17549.230469], [84.081131, 23419.845703], [87.109032, 5447.679199], [92.552353, 21680.175781], [93.070213, 6871.912109], [95.085617, 4780.567871], [99.924263, 5525.53125], [105.069763, 8622.229492], [119.08535, 9461.160156], [121.100883, 14961.874023], [130.086334, 34900.621094], [131.086197, 6548.794434], [133.10112, 15670.146484], [135.116669, 7571.561035], [138.071793, 5529.928223], [145.100922, 7790.078125], [147.112686, 51429.855469], [148.168747, 5111.000488], [149.02298, 12286.504883], [149.132233, 9650.456055], [157.100143, 5539.425293], [159.116592, 13825.332031], [161.132095, 14679.466797], [161.58873, 5917.723145], [173.132126, 21517.242188], [175.147964, 9251.995117], [187.147598, 10100.181641], [201.162949, 8235.160156], [209.251907, 5556.951172], [213.163666, 10733.152344], [215.180344, 5486.057129], [227.179123, 8052.833496], [247.573792, 5036.392578], [266.343781, 5646.879395], [283.241852, 74715.492188], [301.250671, 7154.286133], [333.620453, 5791.90332], [395.565582, 5585.319824], [425.850525, 5232.561035], [429.347504, 5559.186035], [430.325256, 6950.454102], [447.356812, 201179.15625], [717.909119, 6647.084473], [839.225037, 6048.476562]], "ms2_explained_intensity": 0.5808}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.357000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427091", "EXTRACTSCAN": "1705", "SCANS": "594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "594", "INCHIAUX": "DDRHRPKQCCBKIH-AHEUAYEZSA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-2920200000-989d0d19e7f972121f63"}, "peaks": [[51.14489, 3971.767578], [54.003529, 4926.325684], [56.438641, 5317.129395], [65.068817, 4346.803711], [67.054771, 5001.284668], [79.05471, 7972.722656], [81.070427, 30423.539062], [84.081352, 63812.761719], [90.068527, 5093.055664], [91.054466, 7861.166992], [92.55162, 23010.810547], [93.070389, 25553.679688], [95.085876, 27218.414062], [105.070053, 24235.447266], [107.085709, 29486.568359], [109.101418, 21251.302734], [119.085587, 31918.521484], [121.100922, 30073.416016], [123.11689, 8491.470703], [124.087097, 10348.634766], [127.662491, 4586.178711], [129.101929, 11732.522461], [130.076813, 7849.012207], [130.086166, 90293.070312], [131.085312, 28284.628906], [133.101089, 56036.574219], [135.116486, 17333.78125], [143.085464, 5810.051758], [145.100922, 28753.496094], [147.112488, 145509.578125], [149.095566, 5985.286621], [149.132187, 34020.660156], [157.101257, 14967.493164], [159.11676, 63800.992188], [161.132507, 27371.478516], [163.14769, 21856.400391], [171.116196, 10408.404297], [173.13205, 58736.007812], [175.148529, 17576.318359], [176.841873, 5720.421875], [185.13266, 22143.59375], [187.148087, 44817.285156], [189.163696, 11170.52832], [199.148361, 14095.007812], [200.154678, 9404.77832], [201.163696, 15159.642578], [203.179703, 8350.594727], [213.163681, 30890.648438], [215.179413, 20317.175781], [224.029404, 5713.751465], [227.179352, 38522.605469], [272.057983, 5212.239258], [283.241516, 138119.921875], [301.251343, 5981.830566], [352.220734, 5756.364746], [447.29248, 9078.428711], [447.356812, 268336.5], [447.420105, 8493.824219]], "ms2_explained_intensity": 0.7935}, {"metadata": {"COMPOUND_NAME": "Threonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "420.309000", "EXACTMASS": "419.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(O)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C25H41NO4/c1-14(26-22(15(2)27)23(29)30)19-7-8-20-18-6-5-16-13-17(28)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-16,18-22,26-27H,5-13H2,1-4H3,(H,29,30)/t14?,15?,16?,18-,19+,20-,21-,22?,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427092", "EXTRACTSCAN": "1706", "SCANS": "595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "595", "INCHIAUX": "YRGBJKFNAWRILU-LUYTUNSTSA-N", "FORMULA": "C25H41NO4", "SELFIES": "[C][C][Branch1][C][O][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00e9-1930200000-436a2b40b4af0f415ea8"}, "peaks": [[60.843159, 3987.344727], [67.032623, 3760.947021], [74.060417, 13861.757812], [79.054749, 4725.831055], [81.07029, 19785.998047], [83.264473, 4392.911133], [84.081017, 5722.947266], [91.054466, 8966.290039], [92.54982, 17401.214844], [92.555702, 9082.501953], [93.070343, 13525.750977], [95.085823, 23362.021484], [102.055099, 15418.927734], [105.070068, 25497.996094], [107.085762, 23403.960938], [109.101463, 18098.927734], [117.069221, 5720.432617], [119.085251, 25106.386719], [120.065514, 69405.945312], [121.100983, 30673.837891], [123.116493, 5929.210938], [129.069855, 8034.172363], [131.085388, 23035.173828], [133.100983, 47184.574219], [135.116394, 21240.033203], [143.085205, 8209.050781], [145.100571, 25610.279297], [147.116562, 56172.578125], [149.132019, 35732.707031], [151.111572, 10134.749023], [157.101227, 10953.790039], [159.116684, 61382.8125], [160.204407, 4974.596191], [161.131882, 38728.925781], [163.147934, 33751.597656], [171.116501, 9894.654297], [173.132019, 55866.632812], [175.147629, 18741.427734], [177.16449, 5160.258789], [181.834274, 4542.669922], [185.132828, 12949.06543], [187.147934, 36497.453125], [189.163437, 11404.772461], [199.147781, 20705.263672], [200.155762, 7118.127441], [201.163437, 16107.03125], [203.179123, 16384.773438], [204.992294, 4629.894043], [213.163727, 27058.755859], [215.178528, 8376.989258], [215.283875, 5070.127441], [227.178955, 29241.019531], [241.192337, 6661.324219], [252.999939, 5175.062988], [274.119843, 5676.502441], [283.241272, 188413.078125], [301.25238, 8479.240234], [420.253632, 9421.400391], [420.309143, 225882.0], [420.392731, 9231.283203]], "ms2_explained_intensity": 0.7911}, {"metadata": {"COMPOUND_NAME": "Serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "406.294000", "EXACTMASS": "405.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H39NO4/c1-14(27)18-6-7-19-17-5-4-15-12-16(25-21(13-26)22(28)29)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25-26H,4-13H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20-,21?,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427093", "EXTRACTSCAN": "1707", "SCANS": "596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "596", "INCHIAUX": "AQKIXDPQPVDUPL-RNVOAAORSA-N", "FORMULA": "C24H39NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-053r-2940100000-d89f011f0dde3b49903f"}, "peaks": [[55.98555, 3996.082275], [67.054817, 11985.368164], [69.640694, 4309.168945], [76.026527, 5244.379395], [79.05471, 8621.828125], [81.070374, 38775.339844], [91.054863, 5579.173828], [92.547813, 7747.958496], [92.554077, 22628.017578], [93.070137, 17229.050781], [95.085739, 22162.611328], [105.069908, 24673.253906], [106.050217, 32366.53125], [107.085663, 21872.931641], [109.101067, 17039.855469], [117.069679, 8950.337891], [119.085457, 23680.253906], [121.101143, 28045.136719], [123.116699, 7921.792969], [131.085236, 22454.964844], [133.100861, 36483.808594], [135.116623, 16953.400391], [143.085526, 9222.579102], [145.100952, 29657.908203], [147.116608, 36562.445312], [149.132538, 22470.011719], [151.110809, 8458.646484], [157.101196, 6677.691406], [159.11647, 41809.957031], [161.131989, 33759.617188], [163.148102, 22666.628906], [164.00592, 5028.487305], [173.132263, 40902.316406], [175.147552, 19288.666016], [185.132095, 17341.677734], [187.148239, 23454.646484], [189.164154, 4981.256348], [191.425507, 4706.033203], [193.775452, 5763.965332], [199.147598, 14054.287109], [201.163208, 14776.521484], [203.179642, 10722.745117], [213.164185, 31082.816406], [215.178467, 9270.234375], [227.179062, 19480.720703], [241.191391, 5329.401367], [268.309113, 5432.713867], [274.897949, 5024.009766], [283.241241, 169045.96875], [301.252533, 10640.947266], [406.294525, 75159.898438]], "ms2_explained_intensity": 0.8622}, {"metadata": {"COMPOUND_NAME": "Serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "406.294000", "EXACTMASS": "405.288", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H39NO4/c1-14(27)18-6-7-19-17-5-4-15-12-16(25-21(13-26)22(28)29)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25-26H,4-13H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20-,21?,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427094", "EXTRACTSCAN": "1708", "SCANS": "597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "597", "INCHIAUX": "AQKIXDPQPVDUPL-RNVOAAORSA-N", "FORMULA": "C24H39NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-053r-1940100000-d14df7cbc9073aa25e36"}, "peaks": [[57.67635, 3773.260254], [59.292622, 4544.878906], [61.905949, 3966.286377], [68.041656, 4369.556152], [80.318649, 4060.192139], [81.070343, 10561.069336], [87.264778, 4644.098145], [92.553497, 12533.296875], [93.070473, 6385.638184], [95.085854, 14488.97168], [105.070137, 11679.915039], [106.050087, 13954.183594], [107.08577, 13175.408203], [109.101288, 11384.875], [119.08564, 16391.888672], [121.10096, 16546.195312], [127.11834, 5328.121094], [131.027786, 5054.227539], [131.084869, 8847.620117], [133.101105, 27762.763672], [135.116898, 8365.139648], [145.100906, 10135.676758], [147.116974, 24143.046875], [149.132492, 10523.588867], [157.101715, 5929.578125], [159.11702, 25443.136719], [161.13208, 19242.164062], [163.147903, 10382.78125], [173.13205, 21914.820312], [175.147507, 13325.008789], [185.131699, 5231.259277], [187.148499, 14187.723633], [189.163208, 6190.145508], [199.148392, 8436.927734], [200.15715, 5754.910645], [201.163223, 11297.15332], [213.163269, 21138.185547], [227.178925, 11642.995117], [283.241394, 109894.523438], [301.250488, 6206.269043], [375.439331, 5440.063477], [406.293793, 66049.265625], [544.680298, 6062.393555], [547.095215, 7057.501465], [699.969543, 5157.749512], [717.844971, 6751.32373]], "ms2_explained_intensity": 0.7756}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.341000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-14-4-5-23(27)24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427095", "EXTRACTSCAN": "1709", "SCANS": "598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "598", "INCHIAUX": "FUPUDXNKXSFOFB-ODHYGXBLSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-1920400000-2576cd7156506a41d697"}, "peaks": [[50.580261, 6294.555664], [51.548962, 7203.029297], [56.614399, 5903.867188], [64.875603, 8458.920898], [67.054832, 14817.412109], [69.070663, 11678.678711], [69.803932, 7601.699219], [70.065804, 230177.109375], [76.108223, 8228.470703], [76.780289, 8152.165527], [79.054703, 25954.107422], [81.066948, 6349.529297], [81.070473, 75732.65625], [82.949127, 6568.474121], [91.054611, 27513.742188], [91.1586, 7526.875488], [92.54808, 24161.851562], [92.554688, 28641.296875], [93.070358, 67705.804688], [95.085854, 108034.351562], [102.47197, 8017.395508], [105.070137, 87923.742188], [107.079018, 10614.577148], [107.085777, 103908.929688], [109.101501, 78058.09375], [115.086708, 222732.734375], [116.070671, 401100.4375], [117.069733, 25906.84375], [119.085602, 88103.429688], [121.101089, 119661.421875], [123.116707, 34257.5], [129.07019, 11788.046875], [131.085526, 84235.054688], [133.099182, 155230.84375], [135.116516, 74362.320312], [137.133087, 16697.259766], [143.085114, 25804.427734], [144.092697, 11539.733398], [145.100952, 106048.523438], [147.116577, 198772.75], [147.128281, 11103.474609], [149.095703, 17219.984375], [149.132263, 109316.671875], [151.111298, 24112.677734], [151.147705, 11824.098633], [157.100983, 59265.011719], [159.116516, 198603.234375], [159.129013, 15255.923828], [161.132126, 143676.25], [163.147614, 91434.875], [167.280701, 7220.540527], [171.11644, 38571.972656], [173.132126, 187982.921875], [175.147949, 54475.285156], [177.127914, 9933.71875], [177.16362, 24958.0625], [185.13205, 51307.808594], [187.147522, 112203.328125], [189.163071, 25037.810547], [199.147629, 52356.234375], [200.15538, 37223.265625], [201.163071, 58290.308594], [203.179199, 29088.333984], [213.16304, 84567.375], [215.178955, 33570.949219], [227.178787, 92099.90625], [241.19577, 14778.674805], [283.209595, 11145.28418], [283.241364, 442163.84375], [283.273926, 11135.222656], [301.252472, 19097.980469], [318.278656, 31221.726562], [334.101593, 9632.618164], [334.144348, 7892.842285], [380.095184, 7648.198242], [415.330536, 116214.765625], [416.262421, 5198.592773], [416.314606, 143935.15625], [433.341461, 1396701.25]], "ms2_explained_intensity": 0.722}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.341000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-14-4-5-23(27)24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427096", "EXTRACTSCAN": "1710", "SCANS": "599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "599", "INCHIAUX": "FUPUDXNKXSFOFB-ODHYGXBLSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-2930200000-fb1c743b8a667cb55b7a"}, "peaks": [[62.053532, 4427.791992], [70.06572, 9052.901367], [79.054688, 5621.70166], [81.070396, 53047.53125], [81.298401, 4862.571777], [87.055687, 16444.078125], [91.054512, 8803.97168], [92.548508, 12177.6875], [92.554787, 17805.107422], [93.070297, 14787.729492], [95.085709, 16172.421875], [99.25679, 5504.185059], [105.069832, 21727.804688], [105.618958, 5103.794434], [107.08551, 16720.054688], [109.101418, 17075.871094], [115.086777, 8285.0625], [116.03421, 7410.456055], [116.070557, 16922.207031], [119.085403, 19547.025391], [121.101707, 26669.705078], [123.116631, 6496.054688], [131.085373, 17364.435547], [133.060623, 148799.890625], [133.101318, 30525.042969], [135.11618, 21221.951172], [145.100876, 21274.570312], [147.116455, 42019.652344], [149.132263, 23505.484375], [151.111847, 5198.828125], [152.051544, 5483.323242], [157.100967, 7466.169434], [159.11676, 47871.664062], [161.132095, 25072.072266], [163.110916, 5294.577637], [163.148071, 16600.576172], [170.403976, 5848.242676], [173.131989, 38082.070312], [175.147614, 27628.892578], [177.162949, 8055.224121], [185.132599, 12997.165039], [187.147278, 23939.755859], [199.147766, 14758.413086], [201.163116, 15395.499023], [210.82196, 6159.245605], [213.162903, 25680.988281], [215.180038, 5903.414062], [227.179031, 17965.164062], [283.241302, 195026.609375], [283.264496, 5563.433105], [301.251587, 22273.869141], [433.300568, 162006.546875], [518.13147, 5510.8125], [623.022339, 5941.167969], [831.049438, 6162.021484]], "ms2_explained_intensity": 0.8153}, {"metadata": {"COMPOUND_NAME": "Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.342000", "EXACTMASS": "432.335", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-14-4-5-23(27)24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427097", "EXTRACTSCAN": "1711", "SCANS": "600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "600", "INCHIAUX": "FUPUDXNKXSFOFB-ODHYGXBLSA-N", "FORMULA": "C26H44N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00lr-1920300000-50556af1d3df78ee4622"}, "peaks": [[52.675228, 4591.473633], [67.054848, 5301.612793], [69.070312, 7055.589844], [70.065781, 54056.773438], [79.054688, 6953.229492], [81.070457, 23845.164062], [87.356903, 5378.363281], [91.054779, 6600.543457], [92.552727, 28107.257812], [93.070236, 21544.144531], [95.085739, 30932.511719], [105.070129, 38080.511719], [107.085373, 24004.625], [109.101334, 20778.259766], [115.086708, 95656.1875], [116.070763, 106095.40625], [117.069962, 10485.675781], [119.085709, 36564.214844], [121.101219, 35486.828125], [123.116737, 8599.793945], [131.085236, 21836.429688], [133.098236, 56909.375], [135.116608, 16995.621094], [145.100998, 27717.1875], [147.116409, 58326.515625], [149.094894, 5957.593262], [149.132355, 23381.257812], [151.111404, 6897.029297], [157.101242, 16942.066406], [159.116592, 58926.304688], [161.132324, 32000.929688], [163.147888, 24052.300781], [171.116165, 8734.603516], [173.132385, 61002.871094], [175.148193, 16493.738281], [177.163757, 6386.740234], [178.021179, 4725.350098], [185.131943, 21862.984375], [187.147964, 28326.804688], [189.164062, 5044.999512], [199.147629, 18820.357422], [200.155579, 10952.704102], [201.163605, 17976.597656], [202.96991, 6521.98291], [203.17894, 15453.226562], [210.428177, 5107.15625], [213.162979, 26817.513672], [215.179199, 13555.750977], [227.17868, 48245.695312], [283.24118, 135391.671875], [283.273651, 5585.89209], [301.250916, 11437.78125], [318.280701, 7619.71875], [401.875671, 5952.354004], [408.282715, 6269.619141], [415.331573, 58056.757812], [416.312714, 26410.455078], [433.341553, 273814.90625]], "ms2_explained_intensity": 0.8073}, {"metadata": {"COMPOUND_NAME": "Methionine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "452.317000", "EXACTMASS": "451.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H45NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-23,27-28H,5-15H2,1-4H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427098", "EXTRACTSCAN": "1712", "SCANS": "601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "601", "FORMULA": "C26H45NO3S", "INCHIAUX": "MDOQWJUNNGHJNV-PCHKGGSSSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0uds-1920100000-de9bbd6c2c76ab1c3514"}, "peaks": [[50.549889, 4230.911621], [58.97863, 4259.083496], [59.380718, 4209.460938], [59.71917, 4979.768066], [60.167591, 5267.42334], [67.054878, 8211.90918], [69.070534, 5773.09375], [79.054649, 9829.957031], [81.070419, 50382.875], [88.28006, 4571.870117], [91.054688, 11334.022461], [92.033272, 6909.090332], [92.550903, 19047.150391], [93.070183, 29154.978516], [95.085953, 55112.621094], [96.089432, 6485.889648], [97.10125, 6271.36377], [104.052979, 16494.716797], [105.070137, 25070.496094], [107.085854, 43738.894531], [109.101433, 56733.371094], [116.117264, 5197.671875], [116.68309, 5959.526855], [117.069473, 6494.205566], [119.085442, 27290.863281], [120.042236, 4779.604492], [121.101151, 57351.003906], [123.116928, 26676.693359], [131.085388, 16120.204102], [133.031937, 25839.148438], [133.100952, 46795.878906], [134.104233, 9912.392578], [135.116592, 89837.851562], [136.119614, 6678.297852], [137.131927, 9226.374023], [138.250793, 5703.609375], [145.101105, 19913.804688], [147.116562, 66662.929688], [149.13237, 51007.234375], [149.649002, 5179.84668], [150.058044, 93038.617188], [150.135483, 6860.556641], [151.146988, 7520.041504], [152.053207, 27038.527344], [156.10289, 5545.640137], [159.116852, 31493.851562], [160.119843, 13410.248047], [161.132721, 41299.679688], [163.147919, 35917.839844], [165.16423, 11607.820312], [166.0495, 8090.146484], [173.132004, 17494.923828], [174.135681, 6958.508789], [175.148438, 41422.03125], [177.163345, 22601.115234], [184.399933, 5138.855469], [185.132401, 13693.231445], [187.147369, 17902.388672], [189.163681, 42309.066406], [191.17926, 21255.501953], [199.147232, 7010.929688], [201.163208, 12478.75293], [203.178818, 23320.894531], [213.162262, 11406.711914], [214.654572, 5535.231445], [215.179321, 12651.394531], [227.179291, 13928.610352], [228.183701, 6819.624023], [229.194199, 12537.492188], [258.879181, 4870.649414], [283.241516, 61859.917969], [284.244537, 18146.335938], [285.255493, 82787.125], [432.185974, 5383.568848], [447.82724, 6005.091309], [452.318359, 142129.734375]], "ms2_explained_intensity": 0.8158}, {"metadata": {"COMPOUND_NAME": "Methionine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "452.319000", "EXACTMASS": "451.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H45NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-23,27-28H,5-15H2,1-4H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427099", "EXTRACTSCAN": "1713", "SCANS": "602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "602", "FORMULA": "C26H45NO3S", "INCHIAUX": "MDOQWJUNNGHJNV-PCHKGGSSSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-3910400000-a1faf14e9d46e5a8bc07"}, "peaks": [[50.257462, 916491.0625], [52.976681, 38020.84375], [55.054951, 167284.5625], [56.050339, 321308.6875], [59.45266, 55169.230469], [67.05497, 485349.65625], [69.070396, 174974.625], [73.011101, 81760.773438], [78.957176, 49979.207031], [79.054657, 313812.0], [81.070442, 2030774.0], [81.074593, 44262.191406], [83.086037, 457852.8125], [90.029213, 58922.515625], [90.031883, 63565.429688], [90.037643, 2898902.5], [90.04187, 37527.484375], [91.054863, 324541.375], [92.548767, 170832.328125], [92.554764, 103298.875], [93.070282, 1160278.625], [94.634064, 57599.609375], [95.079674, 85416.867188], [95.085876, 2641960.5], [95.090378, 48983.308594], [95.092117, 52350.507812], [97.101509, 308106.84375], [100.021759, 769035.0], [101.945473, 54537.820312], [104.052963, 547566.1875], [105.070061, 739370.125], [107.08567, 1540745.0], [107.091331, 39175.546875], [109.101387, 1695198.125], [109.422081, 58713.867188], [111.116402, 65288.746094], [113.077728, 64858.398438], [115.111519, 53410.140625], [117.069809, 63466.816406], [118.032181, 1304562.375], [119.085472, 956693.5625], [121.092117, 70955.132812], [121.101181, 2069579.5], [123.116798, 1052234.25], [132.047592, 1366084.5], [133.031601, 813756.125], [133.100983, 917661.125], [135.106125, 88278.304688], [135.116638, 2285075.0], [137.132065, 462003.46875], [145.100647, 118875.804688], [147.116592, 1132428.625], [149.119507, 63336.894531], [149.132217, 3252688.5], [149.144547, 89347.179688], [150.058075, 6706496.5], [151.147385, 114918.421875], [159.117035, 172542.578125], [161.132141, 1541443.0], [161.144958, 98758.726562], [163.147766, 1872151.75], [165.163864, 72336.226562], [171.222809, 53672.507812], [173.132217, 148379.21875], [175.135681, 39050.605469], [175.147766, 2600070.5], [175.163315, 120212.601562], [177.163559, 648301.6875], [187.147812, 162748.40625], [189.163391, 2216919.25], [189.181015, 61155.03125], [191.17894, 110356.007812], [201.163757, 318873.6875], [203.179123, 1614034.125], [215.179077, 331653.0], [217.194473, 203084.375], [229.195007, 347267.4375], [243.210022, 135985.515625], [259.240997, 318144.375], [274.721436, 64677.75], [285.256866, 2792955.75], [452.318115, 17297894.0], [452.44809, 119591.335938]], "ms2_explained_intensity": 0.721}, {"metadata": {"COMPOUND_NAME": "Methionine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "452.319000", "EXACTMASS": "451.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H45NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-23,27-28H,5-15H2,1-4H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427100", "EXTRACTSCAN": "1714", "SCANS": "603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "603", "FORMULA": "C26H45NO3S", "INCHIAUX": "MDOQWJUNNGHJNV-PCHKGGSSSA-N", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-3910300000-8bd9332abfc7d96a9251"}, "peaks": [[50.25745, 280790.5625], [53.49601, 24024.185547], [55.054981, 82664.929688], [56.05035, 147100.109375], [61.494389, 24412.582031], [67.054916, 195171.203125], [69.07058, 71985.0625], [70.101357, 25074.416016], [73.011147, 38023.296875], [79.054703, 154239.265625], [81.070427, 755152.8125], [83.086021, 195773.65625], [90.02919, 39711.304688], [90.037666, 1631023.0], [90.042297, 27998.771484], [91.054626, 88125.070312], [92.547401, 54803.378906], [92.552933, 149867.578125], [93.07032, 442683.28125], [95.085907, 930855.4375], [97.101341, 73372.59375], [100.021843, 471966.5], [104.053131, 71618.9375], [105.070137, 208212.71875], [106.655724, 28688.4375], [107.085739, 515699.46875], [108.498596, 29373.044922], [109.101448, 587539.75], [111.341049, 30167.265625], [118.032219, 553103.875], [119.085587, 320836.875], [120.287247, 34234.222656], [121.101158, 679499.0625], [123.116791, 322764.21875], [124.961098, 33854.328125], [132.047592, 662677.9375], [133.031616, 138455.03125], [133.101044, 402607.78125], [135.116669, 752734.1875], [137.131805, 85790.382812], [145.100998, 81626.070312], [147.116379, 371234.375], [149.120972, 61016.734375], [149.132263, 857531.9375], [149.144272, 35888.699219], [150.05809, 2300475.75], [151.061646, 33196.507812], [151.147827, 42416.832031], [159.116272, 73107.414062], [161.132248, 439852.1875], [163.14769, 556317.9375], [163.160309, 57239.6875], [173.132263, 65667.585938], [175.133255, 53651.652344], [175.147781, 875005.75], [177.163208, 254277.109375], [187.148163, 52347.585938], [189.163513, 505654.46875], [201.163986, 82072.140625], [203.179016, 408446.0], [215.178955, 111789.617188], [217.194901, 64941.832031], [229.192719, 66975.945312], [243.210358, 35182.757812], [259.24173, 93041.976562], [283.242065, 127687.890625], [284.244324, 33445.242188], [285.256958, 658430.8125], [285.288086, 49009.753906], [367.794861, 32211.482422], [392.298584, 37718.632812], [452.318176, 5424719.5]], "ms2_explained_intensity": 0.7242}, {"metadata": {"COMPOUND_NAME": "5-ASA_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.310000", "EXACTMASS": "455.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H41NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18-23,29-31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,19-,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427101", "EXTRACTSCAN": "1715", "SCANS": "604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "604", "FORMULA": "C28H41NO4", "INCHIAUX": "XEMKCWKBIZXOII-VJOILFJRSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0f79-1920000000-e5ec507170ee9183fa4b"}, "peaks": [[50.700809, 954426.375], [55.055, 1510688.25], [67.055008, 3803659.5], [69.070473, 1804259.625], [79.054764, 3177692.75], [81.070396, 12948844.0], [83.08593, 3273303.0], [91.054688, 2537729.75], [92.548622, 1563796.5], [92.554916, 1752726.875], [93.070312, 8837144.0], [95.085953, 19962268.0], [97.101486, 2115395.0], [105.070023, 5670387.5], [107.079033, 963414.4375], [107.085716, 12552903.0], [108.044388, 1750217.0], [109.101357, 13211720.0], [110.060028, 824938.625], [117.069977, 943809.125], [117.360817, 579617.9375], [119.085587, 7081332.5], [121.101173, 14201592.0], [123.116783, 7373701.0], [131.08522, 967178.125], [133.091354, 788328.5], [133.101074, 9386947.0], [135.106033, 769105.1875], [135.116623, 21993404.0], [136.039154, 18572250.0], [136.048935, 425365.75], [137.13237, 4022643.75], [145.100845, 1521652.0], [147.116531, 12789335.0], [149.132263, 21382074.0], [151.147583, 3088360.0], [154.049561, 53765008.0], [159.117111, 1715300.5], [161.132263, 12391274.0], [163.147705, 11885963.0], [165.163605, 2361766.75], [173.131714, 1128546.5], [175.147781, 17304092.0], [177.163544, 6701270.5], [180.064743, 869190.3125], [187.14711, 1702780.0], [189.163376, 16941026.0], [191.178772, 2886433.25], [196.677643, 499258.8125], [201.163696, 2686799.5], [203.17894, 8922395.0], [207.152298, 489504.34375], [215.17981, 3690399.0], [217.194763, 2242887.25], [229.194321, 3342563.25], [243.209824, 1072557.25], [259.241669, 2396322.5], [264.164276, 663033.0625], [285.256866, 40636860.0], [303.266785, 1954995.375], [319.252411, 660050.625], [456.309509, 17235644.0]], "ms2_explained_intensity": 0.9275}, {"metadata": {"COMPOUND_NAME": "5-ASA_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.310000", "EXACTMASS": "455.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H41NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18-23,29-31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,19-,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427102", "EXTRACTSCAN": "1716", "SCANS": "605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "605", "FORMULA": "C28H41NO4", "INCHIAUX": "XEMKCWKBIZXOII-VJOILFJRSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0f79-2920000000-b8ee346bab5764ac0937"}, "peaks": [[50.701031, 2365822.0], [51.279419, 896412.75], [54.773911, 685693.875], [55.054932, 3032772.5], [67.054993, 7115969.0], [69.040268, 766700.375], [69.070518, 2484837.25], [76.787399, 732716.4375], [79.054749, 5395735.0], [81.07045, 29424168.0], [81.07515, 610845.0], [83.085983, 7378796.0], [91.054642, 3395633.5], [92.551537, 4931279.5], [93.07032, 17974284.0], [95.079697, 861194.8125], [95.085938, 37063780.0], [95.091026, 778127.8125], [95.092117, 1366932.5], [97.101547, 4827923.0], [103.767326, 1039824.8125], [105.070107, 10028908.0], [107.085777, 23501360.0], [107.091843, 512323.65625], [107.093147, 956621.125], [108.044533, 3232724.0], [109.094238, 1595421.625], [109.101372, 23545706.0], [110.060364, 979798.8125], [111.117233, 859550.625], [119.085571, 13380676.0], [121.101273, 27660714.0], [123.116722, 12896964.0], [124.289291, 837361.375], [131.085037, 1447125.125], [133.101257, 14366162.0], [135.106033, 1187228.375], [135.116669, 32256474.0], [135.127365, 849798.1875], [136.039078, 28045928.0], [137.132156, 6395804.5], [145.101212, 1569953.875], [147.116684, 17531628.0], [149.132309, 49741512.0], [149.144562, 1686403.25], [151.148026, 3126555.25], [154.049591, 93511256.0], [159.068024, 907763.4375], [159.116562, 2354951.5], [161.132233, 24451088.0], [161.144928, 1579735.875], [163.147751, 25577910.0], [173.132111, 1727885.625], [175.147827, 39596008.0], [175.163223, 1954205.75], [177.163361, 11474675.0], [189.145752, 969334.5625], [189.150467, 603726.4375], [189.163452, 36060732.0], [191.178818, 1057542.25], [199.074997, 789234.6875], [201.163559, 3392081.25], [203.178925, 23900582.0], [215.179214, 4471149.0], [217.195007, 2079035.375], [229.194382, 4779484.5], [243.210983, 1735867.375], [243.538452, 883098.8125], [259.241577, 8899387.0], [283.04538, 862749.125], [285.25708, 79655920.0], [303.268311, 1736977.5], [314.206451, 811482.125], [456.309845, 39033360.0]], "ms2_explained_intensity": 0.9045}, {"metadata": {"COMPOUND_NAME": "5-ASA_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.311000", "EXACTMASS": "455.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H41NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18-23,29-31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,19-,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427103", "EXTRACTSCAN": "1717", "SCANS": "606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "606", "FORMULA": "C28H41NO4", "INCHIAUX": "XEMKCWKBIZXOII-VJOILFJRSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0f7a-1920000000-1e7c717109a213e9b0f1"}, "peaks": [[50.700981, 1428295.5], [51.724079, 240623.09375], [55.055092, 1046557.6875], [62.798859, 256128.59375], [66.83252, 278126.90625], [67.054932, 3955387.5], [69.070381, 1084174.5], [79.054832, 3046457.5], [81.065498, 492432.375], [81.070427, 14716689.0], [81.074623, 246185.765625], [81.075333, 388574.0625], [83.086052, 3794571.75], [91.054657, 2127384.25], [92.548767, 1309478.0], [92.555153, 762571.9375], [93.070297, 9586188.0], [95.085922, 18634092.0], [95.090691, 324052.25], [95.092163, 494575.15625], [97.101509, 2123745.5], [105.07016, 5435473.5], [107.085777, 12006665.0], [108.044388, 834748.6875], [109.101387, 14572111.0], [109.108841, 760181.75], [110.05999, 969574.625], [111.116867, 545672.875], [117.069611, 423650.1875], [119.085693, 6325581.0], [119.094139, 346182.09375], [121.092072, 379578.375], [121.101219, 16452538.0], [121.110237, 381862.1875], [123.116882, 9600598.0], [123.125816, 540822.0625], [131.085571, 828021.25], [133.101105, 7701292.0], [135.105896, 504683.5], [135.116638, 21050250.0], [135.127213, 398640.46875], [136.039078, 14435859.0], [136.049637, 425994.96875], [137.132446, 4069972.25], [145.100876, 1423202.75], [147.116608, 10076557.0], [147.12822, 481556.96875], [149.024323, 326121.9375], [149.132263, 29805012.0], [151.147858, 1748285.25], [154.049606, 51194428.0], [156.902634, 301697.90625], [159.116272, 1508165.625], [161.118591, 394467.90625], [161.132248, 12726922.0], [163.14772, 15154932.0], [163.161667, 452233.0], [165.163498, 577575.0], [173.132507, 1342426.875], [175.147766, 25943666.0], [177.163406, 8400602.0], [187.147949, 1181414.75], [189.15036, 486712.875], [189.163422, 19729794.0], [189.181076, 662439.75], [191.178894, 1030793.125], [195.397278, 328350.59375], [201.163391, 2357629.25], [203.159332, 530924.3125], [203.179123, 15859023.0], [203.198624, 420836.1875], [205.950043, 317755.1875], [211.081284, 300186.5625], [215.179184, 3742729.75], [217.194397, 2202303.75], [229.194458, 4127429.75], [243.209488, 1826089.625], [243.729233, 312074.15625], [259.241547, 5335291.0], [285.256958, 55063548.0], [303.26709, 1120600.0], [317.275299, 365310.125], [456.309509, 30011134.0]], "ms2_explained_intensity": 0.9007}, {"metadata": {"COMPOUND_NAME": "5-ASA_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.310000", "EXACTMASS": "455.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H41NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18-23,29-31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,19-,20+,21-,22+,23+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427104", "EXTRACTSCAN": "1718", "SCANS": "607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "607", "FORMULA": "C28H41NO4", "INCHIAUX": "XEMKCWKBIZXOII-VJOILFJRSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udr-1910000000-f1ad9ccdc468500eec10"}, "peaks": [[50.700981, 2616880.25], [52.47382, 645573.875], [55.054958, 2404101.25], [58.67786, 697796.625], [67.054932, 5586776.5], [69.070442, 2799344.75], [69.495079, 863157.875], [79.054871, 4761241.0], [80.049873, 888307.0], [81.070412, 27880698.0], [83.086037, 5271647.0], [91.054588, 3849276.25], [92.547882, 2104043.25], [92.554329, 3578103.75], [93.070251, 16388684.0], [95.049667, 868054.5], [95.085899, 33646400.0], [97.101402, 3436940.75], [104.838173, 833761.375], [105.070213, 8590549.0], [107.085747, 23655500.0], [108.044594, 6191639.5], [109.101379, 22830656.0], [109.651657, 807324.0], [110.06031, 1837132.25], [111.117508, 1112933.125], [119.085648, 10674113.0], [121.101158, 28271950.0], [123.116829, 16232221.0], [123.125702, 1060016.875], [131.084915, 1156340.375], [133.100998, 12262826.0], [135.106186, 937769.5625], [135.116623, 32612256.0], [136.039062, 58387936.0], [136.049911, 1523229.75], [137.131897, 6458014.0], [145.100311, 2199189.25], [147.116531, 17767258.0], [149.132233, 46646836.0], [149.144501, 1483249.75], [151.147964, 2732298.0], [154.049545, 186671216.0], [159.116272, 1918744.25], [161.132126, 21293602.0], [163.14772, 21789550.0], [165.162781, 935648.1875], [173.132645, 1360910.125], [175.147736, 34295000.0], [177.163101, 10257212.0], [187.147964, 2543787.75], [189.163467, 30893756.0], [191.178818, 1162544.75], [196.646286, 925516.5], [201.162979, 4737251.0], [203.179184, 24656614.0], [215.179138, 5340207.0], [217.194489, 1500471.375], [229.194946, 7876896.5], [243.210342, 2133997.25], [257.062775, 1060701.625], [257.227112, 1174004.625], [259.241119, 6211336.5], [272.566833, 1006406.9375], [273.158447, 942875.1875], [285.231567, 634365.125], [285.256897, 61603272.0], [441.408173, 948273.0], [456.309448, 48519020.0], [456.376129, 1186478.625]], "ms2_explained_intensity": 0.9122}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.356000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-24(25(31)32)6-4-5-15-28)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427105", "EXTRACTSCAN": "1719", "SCANS": "608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "608", "INCHIAUX": "HSHOZISYQYCBNR-BVUMEKJISA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000t-1920300000-31b4876866e06dde5862"}, "peaks": [[67.054703, 16084.611328], [69.070389, 13603.077148], [79.054802, 29652.136719], [80.275078, 6295.508789], [81.066238, 7681.242676], [81.070419, 118681.40625], [83.085747, 7786.959473], [84.044891, 122929.570312], [84.080948, 23087.148438], [89.341927, 5537.117188], [90.694107, 5395.532227], [91.054443, 26502.101562], [92.548401, 13499.598633], [92.55484, 20045.648438], [93.070213, 61079.226562], [94.005127, 5398.194336], [95.085777, 74267.390625], [97.101059, 16186.867188], [101.070747, 25739.376953], [101.076591, 5719.126465], [102.055313, 7173.020508], [103.174309, 6120.06543], [105.070023, 99305.515625], [107.085663, 93364.554688], [109.10125, 70096.671875], [111.827957, 10793.393555], [117.069931, 28367.216797], [119.085548, 104472.914062], [121.093193, 7928.010742], [121.101067, 113475.460938], [123.116867, 35661.816406], [125.09552, 6660.00293], [128.061829, 6318.883301], [129.069275, 7607.508789], [130.049698, 683047.6875], [130.058502, 10363.660156], [130.0858, 45567.019531], [131.08522, 76882.234375], [133.091492, 11272.125977], [133.100967, 173276.875], [135.116608, 73977.257812], [137.095428, 7787.902832], [137.131927, 16345.977539], [143.08461, 20051.925781], [144.092422, 8397.165039], [145.100906, 96156.203125], [146.854645, 5943.375488], [147.076096, 638471.625], [147.086563, 12087.485352], [147.116425, 218773.0], [149.095627, 14995.991211], [149.132172, 98681.429688], [151.11116, 14822.458984], [151.147827, 6326.428711], [153.845917, 6319.814453], [157.101227, 40140.515625], [159.116486, 222511.953125], [161.132111, 124871.90625], [163.110489, 6106.609375], [163.14772, 92927.460938], [171.117081, 30957.355469], [173.131958, 208153.703125], [175.147522, 84675.171875], [177.126953, 8576.673828], [177.162537, 15578.503906], [185.132233, 43905.140625], [186.138367, 8692.337891], [187.147751, 118303.757812], [189.163345, 37823.902344], [196.315735, 7363.007812], [199.147766, 68603.210938], [200.156067, 29718.011719], [201.163437, 81190.484375], [203.179092, 30568.009766], [213.163116, 99202.429688], [215.178711, 43050.199219], [227.178574, 93894.953125], [228.184753, 8280.143555], [241.19368, 13993.883789], [255.209366, 9033.386719], [257.225616, 15851.160156], [283.24115, 583421.6875], [283.266968, 7810.790527], [283.274109, 12861.881836], [294.523804, 6133.402832], [301.250275, 31998.394531], [401.313446, 10633.24707], [429.342621, 15622.412109], [447.318329, 1695649.375], [489.795959, 6540.879395], [559.660583, 7215.166016], [617.492126, 7584.863281], [657.244385, 6419.729004], [739.398865, 8013.29541]], "ms2_explained_intensity": 0.7411}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.357000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-24(25(31)32)6-4-5-15-28)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427106", "EXTRACTSCAN": "1720", "SCANS": "609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "609", "INCHIAUX": "HSHOZISYQYCBNR-BVUMEKJISA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000t-3940700000-c1b24c5844514e15ce5b"}, "peaks": [[62.36945, 4866.230957], [81.070267, 17549.230469], [84.081131, 23419.845703], [87.109032, 5447.679199], [92.552353, 21680.175781], [93.070213, 6871.912109], [95.085617, 4780.567871], [99.924263, 5525.53125], [105.069763, 8622.229492], [119.08535, 9461.160156], [121.100883, 14961.874023], [130.086334, 34900.621094], [131.086197, 6548.794434], [133.10112, 15670.146484], [135.116669, 7571.561035], [138.071793, 5529.928223], [145.100922, 7790.078125], [147.112686, 51429.855469], [148.168747, 5111.000488], [149.02298, 12286.504883], [149.132233, 9650.456055], [157.100143, 5539.425293], [159.116592, 13825.332031], [161.132095, 14679.466797], [161.58873, 5917.723145], [173.132126, 21517.242188], [175.147964, 9251.995117], [187.147598, 10100.181641], [201.162949, 8235.160156], [209.251907, 5556.951172], [213.163666, 10733.152344], [215.180344, 5486.057129], [227.179123, 8052.833496], [247.573792, 5036.392578], [266.343781, 5646.879395], [283.241852, 74715.492188], [301.250671, 7154.286133], [333.620453, 5791.90332], [395.565582, 5585.319824], [425.850525, 5232.561035], [429.347504, 5559.186035], [430.325256, 6950.454102], [447.356812, 201179.15625], [717.909119, 6647.084473], [839.225037, 6048.476562]], "ms2_explained_intensity": 0.5808}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.357000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-24(25(31)32)6-4-5-15-28)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427107", "EXTRACTSCAN": "1721", "SCANS": "610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "610", "INCHIAUX": "HSHOZISYQYCBNR-BVUMEKJISA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000t-2920200000-989d0d19e7f972121f63"}, "peaks": [[51.14489, 3971.767578], [54.003529, 4926.325684], [56.438641, 5317.129395], [65.068817, 4346.803711], [67.054771, 5001.284668], [79.05471, 7972.722656], [81.070427, 30423.539062], [84.081352, 63812.761719], [90.068527, 5093.055664], [91.054466, 7861.166992], [92.55162, 23010.810547], [93.070389, 25553.679688], [95.085876, 27218.414062], [105.070053, 24235.447266], [107.085709, 29486.568359], [109.101418, 21251.302734], [119.085587, 31918.521484], [121.100922, 30073.416016], [123.11689, 8491.470703], [124.087097, 10348.634766], [127.662491, 4586.178711], [129.101929, 11732.522461], [130.076813, 7849.012207], [130.086166, 90293.070312], [131.085312, 28284.628906], [133.101089, 56036.574219], [135.116486, 17333.78125], [143.085464, 5810.051758], [145.100922, 28753.496094], [147.112488, 145509.578125], [149.095566, 5985.286621], [149.132187, 34020.660156], [157.101257, 14967.493164], [159.11676, 63800.992188], [161.132507, 27371.478516], [163.14769, 21856.400391], [171.116196, 10408.404297], [173.13205, 58736.007812], [175.148529, 17576.318359], [176.841873, 5720.421875], [185.13266, 22143.59375], [187.148087, 44817.285156], [189.163696, 11170.52832], [199.148361, 14095.007812], [200.154678, 9404.77832], [201.163696, 15159.642578], [203.179703, 8350.594727], [213.163681, 30890.648438], [215.179413, 20317.175781], [224.029404, 5713.751465], [227.179352, 38522.605469], [272.057983, 5212.239258], [283.241516, 138119.921875], [301.251343, 5981.830566], [352.220734, 5756.364746], [447.29248, 9078.428711], [447.356812, 268336.5], [447.420105, 8493.824219]], "ms2_explained_intensity": 0.7935}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.356000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427108", "EXTRACTSCAN": "1722", "SCANS": "611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "611", "INCHIAUX": "ODTVXQZILJKIAV-AHEUAYEZSA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-1920300000-31b4876866e06dde5862"}, "peaks": [[67.054703, 16084.611328], [69.070389, 13603.077148], [79.054802, 29652.136719], [80.275078, 6295.508789], [81.066238, 7681.242676], [81.070419, 118681.40625], [83.085747, 7786.959473], [84.044891, 122929.570312], [84.080948, 23087.148438], [89.341927, 5537.117188], [90.694107, 5395.532227], [91.054443, 26502.101562], [92.548401, 13499.598633], [92.55484, 20045.648438], [93.070213, 61079.226562], [94.005127, 5398.194336], [95.085777, 74267.390625], [97.101059, 16186.867188], [101.070747, 25739.376953], [101.076591, 5719.126465], [102.055313, 7173.020508], [103.174309, 6120.06543], [105.070023, 99305.515625], [107.085663, 93364.554688], [109.10125, 70096.671875], [111.827957, 10793.393555], [117.069931, 28367.216797], [119.085548, 104472.914062], [121.093193, 7928.010742], [121.101067, 113475.460938], [123.116867, 35661.816406], [125.09552, 6660.00293], [128.061829, 6318.883301], [129.069275, 7607.508789], [130.049698, 683047.6875], [130.058502, 10363.660156], [130.0858, 45567.019531], [131.08522, 76882.234375], [133.091492, 11272.125977], [133.100967, 173276.875], [135.116608, 73977.257812], [137.095428, 7787.902832], [137.131927, 16345.977539], [143.08461, 20051.925781], [144.092422, 8397.165039], [145.100906, 96156.203125], [146.854645, 5943.375488], [147.076096, 638471.625], [147.086563, 12087.485352], [147.116425, 218773.0], [149.095627, 14995.991211], [149.132172, 98681.429688], [151.11116, 14822.458984], [151.147827, 6326.428711], [153.845917, 6319.814453], [157.101227, 40140.515625], [159.116486, 222511.953125], [161.132111, 124871.90625], [163.110489, 6106.609375], [163.14772, 92927.460938], [171.117081, 30957.355469], [173.131958, 208153.703125], [175.147522, 84675.171875], [177.126953, 8576.673828], [177.162537, 15578.503906], [185.132233, 43905.140625], [186.138367, 8692.337891], [187.147751, 118303.757812], [189.163345, 37823.902344], [196.315735, 7363.007812], [199.147766, 68603.210938], [200.156067, 29718.011719], [201.163437, 81190.484375], [203.179092, 30568.009766], [213.163116, 99202.429688], [215.178711, 43050.199219], [227.178574, 93894.953125], [228.184753, 8280.143555], [241.19368, 13993.883789], [255.209366, 9033.386719], [257.225616, 15851.160156], [283.24115, 583421.6875], [283.266968, 7810.790527], [283.274109, 12861.881836], [294.523804, 6133.402832], [301.250275, 31998.394531], [401.313446, 10633.24707], [429.342621, 15622.412109], [447.318329, 1695649.375], [489.795959, 6540.879395], [559.660583, 7215.166016], [617.492126, 7584.863281], [657.244385, 6419.729004], [739.398865, 8013.29541]], "ms2_explained_intensity": 0.7411}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.357000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427109", "EXTRACTSCAN": "1723", "SCANS": "612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "612", "INCHIAUX": "ODTVXQZILJKIAV-AHEUAYEZSA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-3940700000-c1b24c5844514e15ce5b"}, "peaks": [[62.36945, 4866.230957], [81.070267, 17549.230469], [84.081131, 23419.845703], [87.109032, 5447.679199], [92.552353, 21680.175781], [93.070213, 6871.912109], [95.085617, 4780.567871], [99.924263, 5525.53125], [105.069763, 8622.229492], [119.08535, 9461.160156], [121.100883, 14961.874023], [130.086334, 34900.621094], [131.086197, 6548.794434], [133.10112, 15670.146484], [135.116669, 7571.561035], [138.071793, 5529.928223], [145.100922, 7790.078125], [147.112686, 51429.855469], [148.168747, 5111.000488], [149.02298, 12286.504883], [149.132233, 9650.456055], [157.100143, 5539.425293], [159.116592, 13825.332031], [161.132095, 14679.466797], [161.58873, 5917.723145], [173.132126, 21517.242188], [175.147964, 9251.995117], [187.147598, 10100.181641], [201.162949, 8235.160156], [209.251907, 5556.951172], [213.163666, 10733.152344], [215.180344, 5486.057129], [227.179123, 8052.833496], [247.573792, 5036.392578], [266.343781, 5646.879395], [283.241852, 74715.492188], [301.250671, 7154.286133], [333.620453, 5791.90332], [395.565582, 5585.319824], [425.850525, 5232.561035], [429.347504, 5559.186035], [430.325256, 6950.454102], [447.356812, 201179.15625], [717.909119, 6647.084473], [839.225037, 6048.476562]], "ms2_explained_intensity": 0.5808}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.357000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427110", "EXTRACTSCAN": "1724", "SCANS": "613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "613", "INCHIAUX": "ODTVXQZILJKIAV-AHEUAYEZSA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-2920200000-989d0d19e7f972121f63"}, "peaks": [[51.14489, 3971.767578], [54.003529, 4926.325684], [56.438641, 5317.129395], [65.068817, 4346.803711], [67.054771, 5001.284668], [79.05471, 7972.722656], [81.070427, 30423.539062], [84.081352, 63812.761719], [90.068527, 5093.055664], [91.054466, 7861.166992], [92.55162, 23010.810547], [93.070389, 25553.679688], [95.085876, 27218.414062], [105.070053, 24235.447266], [107.085709, 29486.568359], [109.101418, 21251.302734], [119.085587, 31918.521484], [121.100922, 30073.416016], [123.11689, 8491.470703], [124.087097, 10348.634766], [127.662491, 4586.178711], [129.101929, 11732.522461], [130.076813, 7849.012207], [130.086166, 90293.070312], [131.085312, 28284.628906], [133.101089, 56036.574219], [135.116486, 17333.78125], [143.085464, 5810.051758], [145.100922, 28753.496094], [147.112488, 145509.578125], [149.095566, 5985.286621], [149.132187, 34020.660156], [157.101257, 14967.493164], [159.11676, 63800.992188], [161.132507, 27371.478516], [163.14769, 21856.400391], [171.116196, 10408.404297], [173.13205, 58736.007812], [175.148529, 17576.318359], [176.841873, 5720.421875], [185.13266, 22143.59375], [187.148087, 44817.285156], [189.163696, 11170.52832], [199.148361, 14095.007812], [200.154678, 9404.77832], [201.163696, 15159.642578], [203.179703, 8350.594727], [213.163681, 30890.648438], [215.179413, 20317.175781], [224.029404, 5713.751465], [227.179352, 38522.605469], [272.057983, 5212.239258], [283.241516, 138119.921875], [301.251343, 5981.830566], [352.220734, 5756.364746], [447.29248, 9078.428711], [447.356812, 268336.5], [447.420105, 8493.824219]], "ms2_explained_intensity": 0.7935}, {"metadata": {"COMPOUND_NAME": "glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.352000", "EXACTMASS": "474.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-19-10-12-27(4)18(14-19)6-7-20-22-9-8-21(17(3)31)28(22,5)13-11-23(20)27/h16,18-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t18?,19?,20-,21+,22-,23-,25-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427111", "EXTRACTSCAN": "1725", "SCANS": "614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "614", "INCHIAUX": "CLJDTCDBGSQPPU-AHIAAPOYSA-N", "FORMULA": "C28H46N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-003r-3930000000-2d489cb3a8331a158e79"}, "peaks": [[66.593773, 4829.234375], [66.700241, 5190.225586], [67.054932, 6325.89502], [69.113792, 4519.57666], [72.081573, 45788.285156], [79.054642, 18252.900391], [81.070442, 206095.78125], [91.054741, 9102.857422], [92.550667, 36517.3125], [93.070236, 25120.255859], [95.085854, 31693.822266], [97.10157, 6730.546387], [105.070122, 29680.349609], [107.086021, 29553.394531], [109.101318, 23765.921875], [117.069183, 6132.987793], [118.086258, 79421.132812], [119.085426, 19256.992188], [121.101173, 27104.851562], [123.116913, 13555.097656], [129.102097, 147894.78125], [129.10907, 3349.751953], [129.296524, 4749.361816], [131.085327, 15979.380859], [133.10051, 26293.169922], [135.116455, 24392.734375], [139.618042, 5045.841797], [145.100906, 23105.333984], [147.116577, 32207.501953], [149.131989, 18612.505859], [157.09726, 21574.302734], [159.116318, 24653.425781], [161.132034, 28216.390625], [173.132294, 35612.464844], [175.107376, 196929.734375], [175.148117, 30389.291016], [185.132034, 5008.521484], [187.147491, 42734.863281], [189.163483, 23129.957031], [189.984131, 6113.353027], [199.147278, 8030.106934], [201.163361, 19343.109375], [213.163025, 13425.578125], [215.178619, 14861.387695], [217.195374, 10866.745117], [227.178757, 18386.335938], [257.225952, 7378.419434], [283.241272, 280647.3125], [301.251801, 16726.25], [350.969543, 5368.433105], [451.17804, 5814.183594], [475.353363, 18110.943359]], "ms2_explained_intensity": 0.914}, {"metadata": {"COMPOUND_NAME": "glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.352000", "EXACTMASS": "474.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-19-10-12-27(4)18(14-19)6-7-20-22-9-8-21(17(3)31)28(22,5)13-11-23(20)27/h16,18-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t18?,19?,20-,21+,22-,23-,25-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427112", "EXTRACTSCAN": "1726", "SCANS": "615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "615", "INCHIAUX": "CLJDTCDBGSQPPU-AHIAAPOYSA-N", "FORMULA": "C28H46N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-1920200000-cc24287f64a597a3da18"}, "peaks": [[67.055122, 8692.080078], [72.081467, 81908.992188], [79.054718, 16618.013672], [81.070419, 81402.601562], [83.085762, 8458.074219], [91.054558, 16677.458984], [92.549553, 25985.587891], [93.070374, 46674.0], [93.912323, 5953.535645], [95.085854, 62002.765625], [105.070251, 67169.625], [107.08577, 59187.074219], [109.101349, 44674.304688], [117.069847, 13873.958984], [118.086327, 138378.359375], [118.094757, 6377.134277], [119.085602, 63299.757812], [121.101311, 69524.0], [123.116913, 21798.794922], [129.102188, 350855.15625], [129.111984, 11769.75], [131.085205, 56015.59375], [133.100922, 127378.820312], [135.116592, 51739.546875], [137.096527, 5651.187988], [137.132614, 9839.580078], [143.085175, 16699.919922], [145.100861, 57785.054688], [145.663773, 5291.189941], [147.116577, 122757.289062], [149.096161, 15721.320312], [149.132385, 70865.101562], [151.11142, 10779.112305], [157.097549, 60626.367188], [158.09285, 6586.321777], [158.108261, 5589.324219], [159.116653, 142921.953125], [161.132324, 92226.164062], [163.147568, 40458.945312], [165.16362, 7717.34668], [171.116425, 21502.052734], [173.132339, 114368.820312], [175.107361, 653208.375], [175.147461, 40448.589844], [177.164108, 10781.241211], [185.132568, 31819.421875], [187.147781, 74473.210938], [189.163391, 20084.615234], [199.147736, 30428.941406], [200.155807, 24988.199219], [201.163589, 47166.964844], [203.179794, 23588.271484], [213.163437, 69591.515625], [215.17804, 31046.732422], [227.178879, 108175.890625], [235.841797, 5998.095703], [241.193954, 7319.318848], [283.20929, 7230.987793], [283.241425, 368700.375], [283.273346, 8987.886719], [301.25174, 13973.65625], [330.27829, 8163.116211], [475.352325, 785982.3125], [696.592773, 6789.007812], [719.200073, 7015.054199], [845.74469, 7691.399902], [909.260071, 7653.716797]], "ms2_explained_intensity": 0.8079}, {"metadata": {"COMPOUND_NAME": "glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.352000", "EXACTMASS": "474.346", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-19-10-12-27(4)18(14-19)6-7-20-22-9-8-21(17(3)31)28(22,5)13-11-23(20)27/h16,18-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t18?,19?,20-,21+,22-,23-,25-,27-,28+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427113", "EXTRACTSCAN": "1727", "SCANS": "616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "616", "INCHIAUX": "CLJDTCDBGSQPPU-AHIAAPOYSA-N", "FORMULA": "C28H46N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-3930500000-fec944e60da4da58fb27"}, "peaks": [[71.580612, 4103.810547], [72.081306, 12788.504883], [73.498802, 4387.552246], [79.054764, 6627.748047], [81.070358, 48046.289062], [84.081093, 7409.008789], [92.547859, 7134.202148], [92.553146, 18604.283203], [93.07003, 8750.396484], [95.085808, 14284.75], [105.070084, 6071.611328], [109.101303, 7357.298828], [118.086311, 23623.785156], [119.085716, 9853.535156], [121.101738, 8010.05127], [123.116348, 5958.889648], [129.102127, 54844.992188], [131.084351, 4741.3125], [133.101013, 16656.482422], [142.634262, 5034.260742], [145.101028, 9269.351562], [147.11618, 10449.776367], [153.562546, 5410.24707], [157.097183, 10682.527344], [159.116547, 16182.792969], [161.131836, 13372.444336], [163.148178, 5919.914551], [173.132568, 13550.878906], [175.107437, 87328.429688], [175.147858, 16959.107422], [187.147873, 14575.832031], [198.362442, 5416.409668], [201.163574, 5345.116699], [213.163666, 8589.397461], [215.17984, 7684.462402], [217.192596, 6605.178223], [227.748047, 4871.52002], [252.978561, 5909.540527], [283.240997, 112359.078125], [301.25235, 13100.347656], [350.540253, 5426.962891], [358.324127, 6029.108887], [364.319183, 13659.904297], [458.355042, 6492.444824], [475.398468, 199365.71875], [596.097473, 5832.92627]], "ms2_explained_intensity": 0.6858}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "420.292000", "EXACTMASS": "419.286", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427114", "EXTRACTSCAN": "1728", "SCANS": "617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "617", "FORMULA": "C25H41NO2S", "INCHIAUX": "DBKMABOHSFOJOR-KLIVRNJASA-N", "SELFIES": "[C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-007a-3930100000-469d62aa14ceb8e7b8aa"}, "peaks": [[50.732101, 56062.121094], [55.05497, 209307.875], [56.050129, 249261.0], [67.054863, 646013.1875], [69.070267, 255096.765625], [71.049568, 69562.867188], [73.011337, 82503.21875], [79.05468, 465373.75], [81.070427, 2398969.25], [83.086098, 772453.0], [85.623871, 75225.515625], [87.01799, 78049.125], [90.037621, 3081787.75], [91.054588, 352988.625], [92.554062, 288548.46875], [93.07029, 1491849.625], [95.07972, 102875.585938], [95.085892, 3255702.25], [95.091171, 50334.292969], [95.092209, 105976.203125], [95.225456, 69015.195312], [97.101402, 290562.34375], [100.021606, 97429.296875], [104.03849, 75393.46875], [105.070183, 875425.625], [107.085762, 1771403.375], [109.101357, 2355080.0], [109.108887, 99935.132812], [111.117043, 122710.234375], [117.069527, 93650.367188], [118.032127, 5271152.0], [118.086456, 84715.507812], [119.085503, 1026507.0], [121.101143, 2617391.25], [121.108101, 75486.96875], [123.11673, 1435908.0], [131.08551, 196724.125], [133.101044, 1242506.625], [133.854156, 81195.140625], [135.106201, 100082.851562], [135.116531, 3187391.25], [137.132263, 584891.75], [145.100677, 267550.03125], [147.116501, 1560938.875], [149.11972, 80998.046875], [149.132248, 4369968.5], [149.144485, 167979.921875], [151.148376, 212707.0], [159.116592, 370988.625], [161.132126, 1899437.25], [161.145065, 137757.421875], [163.136932, 70744.164062], [163.147736, 2528769.0], [165.163406, 80620.28125], [173.132019, 171328.109375], [175.147766, 4909328.0], [177.163254, 1209103.5], [187.148056, 237935.0], [189.163391, 2530186.0], [191.17952, 122612.757812], [201.162964, 512955.03125], [203.179108, 2305089.25], [215.179153, 727868.1875], [217.195038, 239847.46875], [220.46283, 72796.523438], [229.194763, 668694.6875], [243.21019, 145200.453125], [259.241669, 1050831.125], [283.241089, 229891.21875], [285.256836, 8314851.0], [303.267273, 216174.859375], [349.254517, 116014.804688], [375.27121, 111014.359375], [392.296844, 1236189.875], [419.211273, 85305.445312], [420.291962, 8570993.0], [420.336761, 364874.8125]], "ms2_explained_intensity": 0.864}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "420.292000", "EXACTMASS": "419.286", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427115", "EXTRACTSCAN": "1729", "SCANS": "618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "618", "FORMULA": "C25H41NO2S", "INCHIAUX": "DBKMABOHSFOJOR-KLIVRNJASA-N", "SELFIES": "[C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-2920700000-c3341cf9ee369f751f4b"}, "peaks": [[67.05497, 295604.25], [69.070236, 78622.148438], [70.065727, 567304.9375], [71.068993, 151199.953125], [71.198448, 58106.433594], [72.08139, 535876.625], [79.054863, 184269.53125], [81.066116, 102241.929688], [81.070419, 1367155.125], [82.073776, 118404.570312], [83.086189, 412127.65625], [84.089088, 94488.867188], [90.037643, 827971.5625], [91.054604, 141218.453125], [92.550484, 360932.90625], [93.070251, 766293.75], [94.07325, 100045.0], [95.085899, 1531956.375], [96.089073, 247045.015625], [97.101448, 226034.875], [102.779358, 61868.953125], [105.070053, 349028.46875], [107.085716, 894318.0625], [108.088547, 77508.914062], [109.101303, 1123703.75], [110.104713, 148891.5625], [116.07077, 1470700.0], [116.989258, 56089.074219], [117.074081, 645391.0], [118.032181, 1652658.875], [118.07531, 168435.4375], [118.086327, 1247973.625], [119.085449, 451739.3125], [121.101143, 1244631.875], [122.104172, 146960.546875], [123.108437, 86267.226562], [123.116791, 916646.1875], [124.120468, 107854.453125], [133.101013, 592555.0], [134.104828, 63886.058594], [135.116592, 1726968.0], [136.119949, 223068.59375], [137.132385, 417292.8125], [147.116501, 931430.75], [148.119843, 147801.5], [149.122772, 95354.554688], [149.132248, 2627960.0], [150.135834, 345969.625], [151.148224, 153629.890625], [159.116547, 89575.140625], [161.132187, 1191060.125], [162.135757, 145562.78125], [163.147919, 1223976.125], [164.151062, 105105.179688], [173.131561, 119459.84375], [175.136078, 41224.882812], [175.147827, 1932344.375], [175.163239, 119697.015625], [176.151001, 171081.3125], [177.16452, 509051.90625], [178.166962, 75095.132812], [187.147491, 106063.359375], [189.163406, 1939341.0], [190.166763, 213667.84375], [191.169312, 94731.15625], [201.163513, 192781.78125], [203.17926, 1126137.0], [204.18132, 77987.226562], [205.326584, 57532.042969], [215.179062, 315445.8125], [217.194687, 102621.445312], [229.194519, 370582.09375], [243.210663, 129195.8125], [259.242401, 375811.5], [285.256897, 3709760.75], [286.261749, 88903.671875], [287.263306, 144192.59375], [392.296478, 174893.96875], [412.999298, 69270.273438], [420.209961, 78864.46875], [420.289856, 3557230.75], [420.3396, 17653196.0], [458.604736, 73734.554688], [784.148987, 66371.421875]], "ms2_explained_intensity": 0.5874}, {"metadata": {"COMPOUND_NAME": "Homocysteine thiolactone_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "420.292000", "EXACTMASS": "419.286", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427116", "EXTRACTSCAN": "1730", "SCANS": "619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "619", "FORMULA": "C25H41NO2S", "INCHIAUX": "DBKMABOHSFOJOR-KLIVRNJASA-N", "SELFIES": "[C][C][Branch1][#Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-007a-3920100000-a739faf647efc142cf47"}, "peaks": [[55.054958, 184586.96875], [56.050259, 257138.40625], [56.83136, 97562.820312], [57.25584, 89007.960938], [67.054932, 528688.9375], [68.537956, 107955.703125], [69.070427, 319463.28125], [74.206642, 87374.335938], [76.605522, 121447.625], [79.054649, 345944.90625], [81.070419, 2457117.75], [83.086037, 666833.5625], [84.852989, 95467.515625], [90.037643, 3002186.75], [91.054581, 371427.3125], [92.552429, 629503.4375], [93.070267, 1404847.375], [95.085899, 3102543.0], [97.101387, 313341.65625], [97.414291, 120997.992188], [105.069962, 833500.9375], [107.085693, 2056894.5], [109.101303, 2238154.0], [110.415543, 113923.890625], [111.117126, 131989.8125], [116.070557, 129876.289062], [118.032181, 5480544.5], [118.039001, 86445.125], [118.086273, 137999.84375], [119.08564, 1111753.75], [121.10128, 2797365.5], [123.116837, 1427925.75], [133.100998, 1219424.75], [135.116669, 3137845.25], [137.132385, 728552.9375], [145.100952, 260743.15625], [147.116486, 1465713.375], [149.132233, 4496828.0], [151.147934, 378537.46875], [159.116699, 222216.515625], [161.132126, 2439488.0], [163.147751, 2537981.25], [175.135971, 80350.492188], [175.147781, 3935547.5], [175.163147, 223920.34375], [177.163116, 976606.8125], [189.163635, 3607933.0], [189.180908, 130866.085938], [201.163879, 393927.65625], [203.179016, 2474172.5], [203.196869, 192187.71875], [207.23172, 103707.265625], [215.179138, 548996.0], [217.193436, 264267.75], [220.676834, 101222.40625], [229.194321, 625895.6875], [243.209534, 151841.609375], [246.932938, 102865.75], [259.242188, 752641.9375], [261.109253, 107096.882812], [285.256897, 8290954.5], [303.268341, 230206.65625], [326.705261, 117888.601562], [349.732117, 115922.84375], [392.297363, 865611.6875], [420.291718, 8201021.0], [420.340973, 981618.1875]], "ms2_explained_intensity": 0.8414}, {"metadata": {"COMPOUND_NAME": "Asparagine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.305000", "EXACTMASS": "432.299", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H40N2O4/c1-14(28)18-6-7-19-17-5-4-15-12-16(27-21(23(30)31)13-22(26)29)8-10-24(15,2)20(17)9-11-25(18,19)3/h15-21,27H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t15?,16?,17-,18+,19-,20-,21?,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427117", "EXTRACTSCAN": "1731", "SCANS": "620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "620", "INCHIAUX": "MOIAZMLHVZWYFG-VKNHFYFMSA-N", "FORMULA": "C25H40N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-1930300000-a61e062144003ed808a2"}, "peaks": [[63.034889, 4693.397461], [68.403053, 4732.530273], [71.002983, 4851.584961], [71.627007, 5112.367188], [74.024246, 10579.288086], [79.054733, 12138.107422], [81.07045, 73636.09375], [85.594017, 4774.690918], [87.055817, 43344.683594], [88.03981, 5941.892578], [91.054573, 17233.556641], [92.54982, 17010.904297], [93.070229, 37136.140625], [95.085823, 55842.167969], [102.055107, 12558.774414], [105.070053, 59944.941406], [107.08564, 42468.65625], [109.101181, 41851.199219], [116.03389, 15300.928711], [117.070007, 6060.312012], [119.085617, 50257.230469], [121.10128, 50460.644531], [123.116631, 18799.583984], [131.085556, 40811.820312], [133.060577, 397152.34375], [133.101013, 101261.679688], [135.11676, 30893.623047], [143.084641, 12312.975586], [144.092743, 6414.112793], [145.101089, 47609.980469], [147.116577, 102177.984375], [147.127228, 3446.765137], [148.075974, 18104.939453], [149.132355, 74065.351562], [157.100998, 21180.261719], [158.954224, 5769.371094], [159.075882, 9304.972656], [159.116653, 112219.445312], [161.132263, 78630.671875], [162.054413, 10417.493164], [163.148026, 38597.585938], [165.164642, 5747.576172], [171.08017, 22371.541016], [171.11644, 16015.487305], [173.132202, 98947.976562], [175.147827, 44875.675781], [177.163864, 10477.297852], [185.132111, 21392.611328], [187.147598, 58903.132812], [189.16362, 19675.939453], [199.147858, 33381.949219], [200.156067, 11845.327148], [201.163727, 30288.603516], [203.179474, 18876.546875], [204.064865, 13535.416016], [213.163315, 54918.652344], [215.179016, 22017.382812], [227.178665, 47320.046875], [241.194473, 8417.5625], [255.20993, 8017.039062], [283.208588, 7887.295898], [283.241333, 384369.34375], [301.25415, 7049.565918], [374.266205, 8221.453125], [433.211578, 10105.015625], [433.304871, 633763.5], [673.558838, 6474.849121], [719.216003, 8535.97168]], "ms2_explained_intensity": 0.7839}, {"metadata": {"COMPOUND_NAME": "Asparagine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "455.287000", "EXACTMASS": "432.299", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H40N2O4/c1-14(28)18-6-7-19-17-5-4-15-12-16(27-21(23(30)31)13-22(26)29)8-10-24(15,2)20(17)9-11-25(18,19)3/h15-21,27H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t15?,16?,17-,18+,19-,20-,21?,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427118", "EXTRACTSCAN": "1732", "SCANS": "621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "621", "INCHIAUX": "MOIAZMLHVZWYFG-VKNHFYFMSA-N", "FORMULA": "C25H40N2O4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0a4i-0304900000-b91e7d1f27d6d15cfa64"}, "peaks": [[92.550987, 31603.066406], [109.793327, 5364.162598], [112.949577, 5012.266602], [116.539917, 5752.539062], [120.988968, 6124.635254], [121.075897, 5634.28125], [122.300926, 5404.256836], [130.761658, 5133.449219], [138.005386, 11535.071289], [138.015884, 177255.625], [147.116043, 9102.757812], [155.042297, 107716.304688], [159.116714, 9033.712891], [352.259735, 133119.1875], [370.272369, 15689.899414], [396.249725, 288924.5625], [396.302185, 10947.830078], [411.295776, 15430.900391], [420.250702, 10948.332031], [437.278229, 6842.944336], [454.085052, 5551.566406], [455.286438, 947436.375], [719.179565, 6882.910645], [759.591919, 6207.193359], [879.397461, 6204.862305]], "ms2_explained_intensity": 0.4336}, {"metadata": {"COMPOUND_NAME": "Threonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "420.309000", "EXACTMASS": "419.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO4/c1-14(27)19-7-8-20-18-6-5-16-13-17(26-22(15(2)28)23(29)30)9-11-24(16,3)21(18)10-12-25(19,20)4/h15-22,26,28H,5-13H2,1-4H3,(H,29,30)/t15?,16?,17?,18-,19+,20-,21-,22?,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427119", "EXTRACTSCAN": "1733", "SCANS": "622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "622", "INCHIAUX": "ZZDNVUCHYXBBAX-GRZGUMFFSA-N", "FORMULA": "C25H41NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00e9-1930200000-436a2b40b4af0f415ea8"}, "peaks": [[60.843159, 3987.344727], [67.032623, 3760.947021], [74.060417, 13861.757812], [79.054749, 4725.831055], [81.07029, 19785.998047], [83.264473, 4392.911133], [84.081017, 5722.947266], [91.054466, 8966.290039], [92.54982, 17401.214844], [92.555702, 9082.501953], [93.070343, 13525.750977], [95.085823, 23362.021484], [102.055099, 15418.927734], [105.070068, 25497.996094], [107.085762, 23403.960938], [109.101463, 18098.927734], [117.069221, 5720.432617], [119.085251, 25106.386719], [120.065514, 69405.945312], [121.100983, 30673.837891], [123.116493, 5929.210938], [129.069855, 8034.172363], [131.085388, 23035.173828], [133.100983, 47184.574219], [135.116394, 21240.033203], [143.085205, 8209.050781], [145.100571, 25610.279297], [147.116562, 56172.578125], [149.132019, 35732.707031], [151.111572, 10134.749023], [157.101227, 10953.790039], [159.116684, 61382.8125], [160.204407, 4974.596191], [161.131882, 38728.925781], [163.147934, 33751.597656], [171.116501, 9894.654297], [173.132019, 55866.632812], [175.147629, 18741.427734], [177.16449, 5160.258789], [181.834274, 4542.669922], [185.132828, 12949.06543], [187.147934, 36497.453125], [189.163437, 11404.772461], [199.147781, 20705.263672], [200.155762, 7118.127441], [201.163437, 16107.03125], [203.179123, 16384.773438], [204.992294, 4629.894043], [213.163727, 27058.755859], [215.178528, 8376.989258], [215.283875, 5070.127441], [227.178955, 29241.019531], [241.192337, 6661.324219], [252.999939, 5175.062988], [274.119843, 5676.502441], [283.241272, 188413.078125], [301.25238, 8479.240234], [420.253632, 9421.400391], [420.309143, 225882.0], [420.392731, 9231.283203]], "ms2_explained_intensity": 0.7911}, {"metadata": {"COMPOUND_NAME": "Lysine_Pregnanolone (known isomers: 3; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.371000", "EXACTMASS": "448.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427120", "EXTRACTSCAN": "1734", "SCANS": "623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "623", "INCHIAUX": "BGUDLSUJGSSUEQ-VPOLNIDFSA-N", "FORMULA": "C27H48N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-1900700000-6518957cb58ee6423717"}, "peaks": [[62.36927, 5821.252441], [64.599869, 5060.464844], [67.055061, 30942.208984], [68.801132, 5196.960938], [69.070473, 7394.668945], [70.06572, 25917.544922], [78.35463, 5214.738281], [79.054848, 22722.875], [81.070419, 121824.179688], [82.827919, 6176.329102], [83.086052, 32906.796875], [84.044907, 180890.65625], [84.049637, 13072.057617], [84.08123, 9815.374023], [87.055733, 16438.304688], [88.039787, 16600.556641], [91.054657, 13670.338867], [92.210892, 5556.152832], [92.552002, 26517.802734], [93.070236, 78208.6875], [95.049217, 6484.755859], [95.079681, 7018.088379], [95.085876, 169205.609375], [97.101631, 15265.538086], [101.071327, 46081.382812], [102.055161, 84108.648438], [105.070091, 47626.011719], [107.085693, 104815.796875], [109.10141, 117644.125], [115.086639, 46664.171875], [116.07061, 40082.765625], [119.085564, 53731.746094], [121.101227, 135977.828125], [123.11676, 96057.15625], [130.049744, 995171.625], [130.086151, 10586.858398], [131.084946, 8621.011719], [133.101181, 74388.351562], [135.116608, 167528.953125], [135.127197, 7860.144531], [137.131546, 34407.03125], [145.100891, 9237.639648], [147.076141, 759282.1875], [147.116333, 101147.921875], [148.060654, 8527.776367], [149.132263, 225709.875], [149.144379, 10453.900391], [151.147369, 10607.332031], [159.116623, 19194.859375], [161.132187, 123737.664062], [163.147781, 133031.234375], [166.934677, 6965.394531], [168.300095, 7587.657715], [170.568756, 5799.428711], [175.133286, 12057.775391], [175.147812, 189778.40625], [175.163116, 11356.706055], [177.162903, 57066.011719], [187.147873, 12820.530273], [189.163391, 159666.765625], [201.163208, 21564.056641], [203.17897, 106295.046875], [215.17868, 29797.064453], [218.378128, 7761.240723], [229.19426, 31263.328125], [243.208633, 9741.44043], [259.241241, 25201.505859], [283.240997, 14621.152344], [285.256989, 189484.765625], [378.511078, 6514.321777], [390.297485, 47516.882812], [403.331848, 29120.132812], [408.75769, 6604.432617], [431.278534, 15086.458984], [431.361633, 43033.265625], [432.348663, 54755.851562], [449.334717, 3096699.25], [449.501373, 12184.036133], [450.303711, 6754.020996], [516.667175, 6793.784668], [717.980042, 8142.969238], [732.037231, 9376.410156], [732.176819, 6765.776855], [823.691528, 7666.45166]], "ms2_explained_intensity": 0.6074}, {"metadata": {"COMPOUND_NAME": "Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.373000", "EXACTMASS": "448.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427121", "EXTRACTSCAN": "1735", "SCANS": "624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "624", "INCHIAUX": "BGUDLSUJGSSUEQ-VPOLNIDFSA-N", "FORMULA": "C27H48N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-3910700000-52004e99d75fbd856a1e"}, "peaks": [[52.05452, 53426.8125], [52.34964, 52293.132812], [54.037071, 52256.5625], [54.51762, 55610.4375], [55.055149, 110692.335938], [57.460838, 62909.167969], [67.055092, 366148.28125], [69.070389, 156606.28125], [79.054703, 288688.5625], [80.074333, 64588.339844], [81.070473, 1592044.625], [81.931427, 66698.53125], [82.136818, 76399.75], [83.086113, 477718.5625], [83.451569, 57599.808594], [84.081284, 3499505.5], [91.054527, 228452.640625], [92.549698, 398307.5], [92.556091, 132258.34375], [93.070381, 922996.5625], [95.085899, 2258603.25], [97.10144, 246481.296875], [105.070038, 452913.4375], [105.17141, 83189.578125], [107.085732, 1242488.375], [108.286797, 69250.242188], [109.101433, 1383239.25], [119.085533, 789171.4375], [121.101227, 1366061.75], [123.116859, 871462.5], [129.102295, 572809.9375], [130.086136, 4354392.5], [131.085693, 77431.289062], [133.101059, 772803.0625], [135.116684, 1634968.625], [137.132126, 353706.78125], [145.101166, 158365.28125], [147.112488, 3048894.0], [149.122879, 62996.597656], [149.132217, 2692483.5], [149.144028, 72949.960938], [151.971024, 62653.972656], [159.116867, 156846.015625], [161.132233, 1180708.875], [163.147766, 1278545.25], [175.14772, 1791401.125], [177.163177, 637520.125], [187.147171, 121849.554688], [189.163391, 1708994.125], [201.163025, 140579.6875], [203.179138, 1083478.375], [215.179535, 278543.8125], [217.194839, 119211.242188], [229.194595, 257765.890625], [259.240906, 231621.890625], [285.256836, 1515649.5], [303.267242, 79752.640625], [320.293518, 173302.625], [386.342041, 86137.070312], [431.361969, 683614.625], [432.346436, 890436.1875], [449.372711, 19861802.0]], "ms2_explained_intensity": 0.6579}, {"metadata": {"COMPOUND_NAME": "Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.373000", "EXACTMASS": "448.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427122", "EXTRACTSCAN": "1736", "SCANS": "625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "625", "INCHIAUX": "BGUDLSUJGSSUEQ-VPOLNIDFSA-N", "FORMULA": "C27H48N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-3910800000-13b5a714fa09ac656a65"}, "peaks": [[55.05513, 95350.53125], [60.640171, 69878.460938], [63.85498, 75978.171875], [67.055, 271794.46875], [69.070671, 227633.828125], [72.672058, 100044.085938], [79.054947, 150314.46875], [81.070442, 1346424.5], [83.086212, 341636.375], [84.077148, 58801.765625], [84.081284, 4220030.0], [91.054672, 189106.671875], [92.549141, 169665.59375], [92.554848, 130888.617188], [93.070343, 958630.5625], [95.085953, 2047646.75], [97.101601, 288022.34375], [99.996834, 88148.195312], [105.070137, 470415.4375], [107.085709, 1237555.25], [109.101334, 1232550.125], [119.085938, 659542.1875], [121.101173, 1482178.75], [123.11676, 1004128.5625], [129.102081, 608798.875], [130.078339, 75045.867188], [130.086166, 4974088.0], [133.101028, 704671.25], [135.116638, 1615658.5], [135.126129, 137303.453125], [137.132309, 411502.21875], [145.101349, 144537.34375], [147.112473, 3063076.0], [149.132263, 2399258.25], [151.147736, 105197.695312], [159.117294, 155262.703125], [161.132065, 1185756.375], [163.147614, 1526862.875], [173.131592, 112684.445312], [175.147873, 2209957.5], [177.163589, 670302.375], [185.364807, 110463.09375], [189.163406, 1838977.25], [201.1633, 253001.59375], [203.179123, 1051657.25], [212.44162, 99971.664062], [215.179169, 362953.625], [217.197174, 137622.390625], [229.194473, 290069.46875], [253.824936, 104976.03125], [259.241547, 239928.65625], [259.477173, 104628.570312], [285.256592, 2105318.0], [320.293335, 143214.71875], [431.362854, 571537.75], [432.346069, 808419.5], [440.081818, 103366.601562], [449.372711, 23611482.0]], "ms2_explained_intensity": 0.6293}, {"metadata": {"COMPOUND_NAME": "Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.373000", "EXACTMASS": "448.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427123", "EXTRACTSCAN": "1737", "SCANS": "626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "626", "INCHIAUX": "BGUDLSUJGSSUEQ-VPOLNIDFSA-N", "FORMULA": "C27H48N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-3910600000-e9cdf6801b6b0d0c3afc"}, "peaks": [[55.054981, 17357.220703], [55.686039, 5151.019043], [56.050129, 9293.256836], [57.079041, 4865.359863], [67.054916, 50817.292969], [69.070473, 14720.547852], [71.746391, 5031.5], [79.054733, 29157.173828], [81.070412, 168887.484375], [83.086037, 51285.585938], [84.081284, 484482.5625], [84.088676, 9444.12207], [91.054573, 19589.769531], [92.553543, 16383.348633], [93.070236, 110482.882812], [95.079727, 5514.294922], [95.085907, 216924.34375], [95.090981, 4375.057129], [97.101593, 15867.438477], [105.070053, 59038.679688], [107.079018, 10697.813477], [107.085678, 118738.742188], [109.101357, 140177.296875], [117.069679, 6468.14209], [119.085587, 77198.804688], [121.101143, 161048.328125], [123.116699, 92408.640625], [127.876228, 5888.314941], [129.102219, 53374.433594], [130.086121, 490226.90625], [131.085129, 13632.587891], [133.100952, 97887.210938], [135.116653, 181216.390625], [137.132324, 29676.648438], [145.101028, 13919.813477], [147.11264, 255390.265625], [149.122467, 6374.85498], [149.132187, 246925.109375], [159.116638, 24005.185547], [161.132065, 105064.515625], [163.147797, 151051.28125], [173.132126, 22965.826172], [175.147736, 238949.140625], [175.16301, 12335.416016], [177.163498, 61592.699219], [179.546844, 6041.675293], [187.148102, 18824.310547], [189.163284, 113430.273438], [191.179062, 7409.541992], [201.163208, 27208.585938], [203.179031, 109723.59375], [215.179092, 30787.804688], [217.194794, 9923.686523], [229.194489, 24159.230469], [259.241852, 26370.791016], [285.256927, 146275.03125], [308.625061, 5643.520508], [320.295502, 14325.605469], [386.341705, 17886.224609], [431.361267, 70246.0], [432.346069, 131518.1875], [449.372559, 1708333.875]], "ms2_explained_intensity": 0.705}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H46N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427124", "EXTRACTSCAN": "1738", "SCANS": "627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "627", "INCHIAUX": "PIOPMQYPAFPISX-CJEYYUGESA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-004i-2910700000-51ab9ac7c42a46460951"}, "peaks": [[70.065842, 32105.958984], [72.081573, 8924.868164], [79.054749, 5293.764648], [81.070427, 30581.681641], [85.08297, 4714.068848], [88.0149, 4922.872559], [92.552818, 36832.382812], [93.070213, 5440.683105], [105.070061, 5696.417969], [107.085716, 8772.21582], [112.08696, 13900.355469], [114.102913, 33480.011719], [116.070686, 34002.945312], [123.11602, 4680.201172], [130.097366, 21808.478516], [133.100525, 10164.994141], [145.101669, 8860.80957], [147.116989, 12383.425781], [158.092056, 50443.257812], [159.116409, 9244.588867], [161.131805, 9172.754883], [163.147583, 6289.266113], [173.132645, 7716.151367], [175.118561, 140518.453125], [187.147461, 11069.460938], [201.163452, 10374.428711], [254.771591, 5869.403809], [283.240173, 32871.859375], [301.25174, 7575.544922], [372.325317, 13818.150391], [416.313385, 26792.322266], [457.351135, 31695.519531], [475.363037, 272587.625], [541.833679, 6150.005371], [698.494629, 5757.453125], [719.154724, 7769.07666]], "ms2_explained_intensity": 0.5942}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H46N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427125", "EXTRACTSCAN": "1739", "SCANS": "628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "628", "INCHIAUX": "PIOPMQYPAFPISX-CJEYYUGESA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-004i-2910500000-6887af56c8e0e47ae335"}, "peaks": [[52.818039, 32142.929688], [58.244942, 4357.888672], [60.056252, 15012.15625], [67.054802, 5087.495605], [67.432213, 4698.324219], [70.065804, 86355.296875], [71.049751, 5568.512695], [72.081528, 36060.410156], [81.070374, 19225.148438], [91.054489, 11569.959961], [91.357773, 4383.141602], [92.553009, 21401.828125], [93.07016, 16333.424805], [95.085739, 22949.558594], [97.076363, 22017.800781], [98.060249, 6108.883301], [101.081093, 5408.01123], [105.070091, 21735.570312], [107.085632, 20268.628906], [109.101357, 19124.925781], [112.087158, 74415.4375], [114.102669, 159351.625], [116.07058, 88894.453125], [116.529617, 5369.04834], [117.069641, 5952.924805], [119.085487, 24279.623047], [121.101334, 14266.37793], [123.117538, 7738.349609], [130.097412, 70166.820312], [131.085342, 25038.927734], [133.100845, 35368.828125], [135.116425, 10647.732422], [143.085419, 8034.713379], [145.101089, 20874.300781], [147.11644, 36033.773438], [149.13176, 7312.957031], [149.457626, 6428.01416], [158.092072, 171023.578125], [159.116501, 40423.472656], [161.132065, 18597.201172], [163.147842, 11729.396484], [171.116974, 6782.314941], [173.131836, 34684.183594], [175.118515, 66856.992188], [175.147095, 11513.789062], [185.132355, 14175.041992], [187.148254, 11278.196289], [199.148117, 10136.371094], [200.154297, 7009.409668], [201.164612, 8827.055664], [215.178665, 7301.272461], [227.17897, 32946.878906], [247.446793, 6930.371582], [271.794403, 5994.239746], [283.240997, 52302.164062], [372.325897, 13800.428711], [373.912231, 6469.35791], [416.266205, 6212.492188], [416.313721, 33885.808594], [429.358521, 13199.0625], [429.532257, 6318.576172], [431.37439, 26014.470703], [453.838776, 5922.97998], [457.352783, 19806.666016], [470.800415, 6102.00293], [475.363007, 589037.875]], "ms2_explained_intensity": 0.6576}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H46N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427126", "EXTRACTSCAN": "1740", "SCANS": "629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "629", "INCHIAUX": "PIOPMQYPAFPISX-CJEYYUGESA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-004i-2900500000-04b49bea1296498a6e75"}, "peaks": [[52.815311, 17446.425781], [52.818001, 158009.484375], [60.056259, 68984.140625], [64.675323, 14290.111328], [70.06208, 27011.443359], [70.065788, 435028.0625], [71.865143, 17574.492188], [72.081459, 165862.359375], [79.054642, 26813.367188], [81.070396, 154142.515625], [87.079399, 15429.026367], [91.054466, 40699.664062], [92.547943, 29573.072266], [92.554283, 44843.710938], [93.070107, 62033.40625], [95.085808, 103675.65625], [97.076378, 96734.671875], [98.05999, 26576.535156], [103.551239, 15324.158203], [105.070084, 102258.15625], [107.085518, 108200.039062], [109.101402, 70826.585938], [110.49157, 14977.386719], [112.087029, 345699.53125], [113.071159, 18423.720703], [114.102707, 747713.4375], [116.062691, 35142.457031], [116.07061, 465926.84375], [116.078796, 24452.291016], [117.070221, 30500.970703], [119.085518, 112405.351562], [121.101097, 85355.101562], [123.117462, 26864.439453], [129.070068, 21584.707031], [130.09729, 315935.5625], [131.085358, 93021.179688], [133.100876, 129062.21875], [135.116501, 47565.351562], [140.081909, 18344.017578], [143.085358, 26693.935547], [145.100723, 83636.828125], [147.116516, 168783.578125], [149.132233, 69250.554688], [157.100754, 46536.984375], [158.078552, 24645.232422], [158.092102, 851275.8125], [158.105576, 24240.423828], [159.116638, 148206.546875], [161.132126, 75517.265625], [163.148087, 51259.265625], [171.116394, 27898.791016], [173.131912, 141789.65625], [175.118576, 481262.1875], [175.147736, 54227.046875], [184.068527, 16096.297852], [185.132599, 44296.058594], [186.14183, 16770.800781], [187.147842, 64272.011719], [189.163284, 20604.546875], [199.147812, 35981.183594], [201.163849, 41073.480469], [213.163406, 66452.125], [215.179779, 29493.142578], [227.179031, 84220.515625], [283.241394, 216529.203125], [294.433533, 18097.476562], [320.910217, 16711.339844], [349.460144, 16836.349609], [372.324371, 82034.28125], [387.829346, 17137.955078], [398.303406, 20110.914062], [410.664276, 18797.222656], [415.327942, 20770.123047], [416.314728, 246517.46875], [429.356964, 52755.308594], [431.372559, 99743.054688], [457.350677, 71373.257812], [458.335815, 16395.855469], [475.363068, 2974839.25]], "ms2_explained_intensity": 0.6784}, {"metadata": {"COMPOUND_NAME": "Lysine_Pregnanolone (known isomers: 3; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.371000", "EXACTMASS": "448.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427127", "EXTRACTSCAN": "1741", "SCANS": "630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "630", "INCHIAUX": "MCJTWEOTZGKDJY-VPOLNIDFSA-N", "FORMULA": "C27H48N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-1900700000-6518957cb58ee6423717"}, "peaks": [[62.36927, 5821.252441], [64.599869, 5060.464844], [67.055061, 30942.208984], [68.801132, 5196.960938], [69.070473, 7394.668945], [70.06572, 25917.544922], [78.35463, 5214.738281], [79.054848, 22722.875], [81.070419, 121824.179688], [82.827919, 6176.329102], [83.086052, 32906.796875], [84.044907, 180890.65625], [84.049637, 13072.057617], [84.08123, 9815.374023], [87.055733, 16438.304688], [88.039787, 16600.556641], [91.054657, 13670.338867], [92.210892, 5556.152832], [92.552002, 26517.802734], [93.070236, 78208.6875], [95.049217, 6484.755859], [95.079681, 7018.088379], [95.085876, 169205.609375], [97.101631, 15265.538086], [101.071327, 46081.382812], [102.055161, 84108.648438], [105.070091, 47626.011719], [107.085693, 104815.796875], [109.10141, 117644.125], [115.086639, 46664.171875], [116.07061, 40082.765625], [119.085564, 53731.746094], [121.101227, 135977.828125], [123.11676, 96057.15625], [130.049744, 995171.625], [130.086151, 10586.858398], [131.084946, 8621.011719], [133.101181, 74388.351562], [135.116608, 167528.953125], [135.127197, 7860.144531], [137.131546, 34407.03125], [145.100891, 9237.639648], [147.076141, 759282.1875], [147.116333, 101147.921875], [148.060654, 8527.776367], [149.132263, 225709.875], [149.144379, 10453.900391], [151.147369, 10607.332031], [159.116623, 19194.859375], [161.132187, 123737.664062], [163.147781, 133031.234375], [166.934677, 6965.394531], [168.300095, 7587.657715], [170.568756, 5799.428711], [175.133286, 12057.775391], [175.147812, 189778.40625], [175.163116, 11356.706055], [177.162903, 57066.011719], [187.147873, 12820.530273], [189.163391, 159666.765625], [201.163208, 21564.056641], [203.17897, 106295.046875], [215.17868, 29797.064453], [218.378128, 7761.240723], [229.19426, 31263.328125], [243.208633, 9741.44043], [259.241241, 25201.505859], [283.240997, 14621.152344], [285.256989, 189484.765625], [378.511078, 6514.321777], [390.297485, 47516.882812], [403.331848, 29120.132812], [408.75769, 6604.432617], [431.278534, 15086.458984], [431.361633, 43033.265625], [432.348663, 54755.851562], [449.334717, 3096699.25], [449.501373, 12184.036133], [450.303711, 6754.020996], [516.667175, 6793.784668], [717.980042, 8142.969238], [732.037231, 9376.410156], [732.176819, 6765.776855], [823.691528, 7666.45166]], "ms2_explained_intensity": 0.6074}, {"metadata": {"COMPOUND_NAME": "Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.373000", "EXACTMASS": "448.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427128", "EXTRACTSCAN": "1742", "SCANS": "631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "631", "INCHIAUX": "MCJTWEOTZGKDJY-VPOLNIDFSA-N", "FORMULA": "C27H48N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-3910700000-52004e99d75fbd856a1e"}, "peaks": [[52.05452, 53426.8125], [52.34964, 52293.132812], [54.037071, 52256.5625], [54.51762, 55610.4375], [55.055149, 110692.335938], [57.460838, 62909.167969], [67.055092, 366148.28125], [69.070389, 156606.28125], [79.054703, 288688.5625], [80.074333, 64588.339844], [81.070473, 1592044.625], [81.931427, 66698.53125], [82.136818, 76399.75], [83.086113, 477718.5625], [83.451569, 57599.808594], [84.081284, 3499505.5], [91.054527, 228452.640625], [92.549698, 398307.5], [92.556091, 132258.34375], [93.070381, 922996.5625], [95.085899, 2258603.25], [97.10144, 246481.296875], [105.070038, 452913.4375], [105.17141, 83189.578125], [107.085732, 1242488.375], [108.286797, 69250.242188], [109.101433, 1383239.25], [119.085533, 789171.4375], [121.101227, 1366061.75], [123.116859, 871462.5], [129.102295, 572809.9375], [130.086136, 4354392.5], [131.085693, 77431.289062], [133.101059, 772803.0625], [135.116684, 1634968.625], [137.132126, 353706.78125], [145.101166, 158365.28125], [147.112488, 3048894.0], [149.122879, 62996.597656], [149.132217, 2692483.5], [149.144028, 72949.960938], [151.971024, 62653.972656], [159.116867, 156846.015625], [161.132233, 1180708.875], [163.147766, 1278545.25], [175.14772, 1791401.125], [177.163177, 637520.125], [187.147171, 121849.554688], [189.163391, 1708994.125], [201.163025, 140579.6875], [203.179138, 1083478.375], [215.179535, 278543.8125], [217.194839, 119211.242188], [229.194595, 257765.890625], [259.240906, 231621.890625], [285.256836, 1515649.5], [303.267242, 79752.640625], [320.293518, 173302.625], [386.342041, 86137.070312], [431.361969, 683614.625], [432.346436, 890436.1875], [449.372711, 19861802.0]], "ms2_explained_intensity": 0.6579}, {"metadata": {"COMPOUND_NAME": "Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.373000", "EXACTMASS": "448.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427129", "EXTRACTSCAN": "1743", "SCANS": "632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "632", "INCHIAUX": "MCJTWEOTZGKDJY-VPOLNIDFSA-N", "FORMULA": "C27H48N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-3910800000-13b5a714fa09ac656a65"}, "peaks": [[55.05513, 95350.53125], [60.640171, 69878.460938], [63.85498, 75978.171875], [67.055, 271794.46875], [69.070671, 227633.828125], [72.672058, 100044.085938], [79.054947, 150314.46875], [81.070442, 1346424.5], [83.086212, 341636.375], [84.077148, 58801.765625], [84.081284, 4220030.0], [91.054672, 189106.671875], [92.549141, 169665.59375], [92.554848, 130888.617188], [93.070343, 958630.5625], [95.085953, 2047646.75], [97.101601, 288022.34375], [99.996834, 88148.195312], [105.070137, 470415.4375], [107.085709, 1237555.25], [109.101334, 1232550.125], [119.085938, 659542.1875], [121.101173, 1482178.75], [123.11676, 1004128.5625], [129.102081, 608798.875], [130.078339, 75045.867188], [130.086166, 4974088.0], [133.101028, 704671.25], [135.116638, 1615658.5], [135.126129, 137303.453125], [137.132309, 411502.21875], [145.101349, 144537.34375], [147.112473, 3063076.0], [149.132263, 2399258.25], [151.147736, 105197.695312], [159.117294, 155262.703125], [161.132065, 1185756.375], [163.147614, 1526862.875], [173.131592, 112684.445312], [175.147873, 2209957.5], [177.163589, 670302.375], [185.364807, 110463.09375], [189.163406, 1838977.25], [201.1633, 253001.59375], [203.179123, 1051657.25], [212.44162, 99971.664062], [215.179169, 362953.625], [217.197174, 137622.390625], [229.194473, 290069.46875], [253.824936, 104976.03125], [259.241547, 239928.65625], [259.477173, 104628.570312], [285.256592, 2105318.0], [320.293335, 143214.71875], [431.362854, 571537.75], [432.346069, 808419.5], [440.081818, 103366.601562], [449.372711, 23611482.0]], "ms2_explained_intensity": 0.6293}, {"metadata": {"COMPOUND_NAME": "Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.373000", "EXACTMASS": "448.366", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427130", "EXTRACTSCAN": "1744", "SCANS": "633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "633", "INCHIAUX": "MCJTWEOTZGKDJY-VPOLNIDFSA-N", "FORMULA": "C27H48N2O3", "SELFIES": "[C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-3910600000-e9cdf6801b6b0d0c3afc"}, "peaks": [[55.054981, 17357.220703], [55.686039, 5151.019043], [56.050129, 9293.256836], [57.079041, 4865.359863], [67.054916, 50817.292969], [69.070473, 14720.547852], [71.746391, 5031.5], [79.054733, 29157.173828], [81.070412, 168887.484375], [83.086037, 51285.585938], [84.081284, 484482.5625], [84.088676, 9444.12207], [91.054573, 19589.769531], [92.553543, 16383.348633], [93.070236, 110482.882812], [95.079727, 5514.294922], [95.085907, 216924.34375], [95.090981, 4375.057129], [97.101593, 15867.438477], [105.070053, 59038.679688], [107.079018, 10697.813477], [107.085678, 118738.742188], [109.101357, 140177.296875], [117.069679, 6468.14209], [119.085587, 77198.804688], [121.101143, 161048.328125], [123.116699, 92408.640625], [127.876228, 5888.314941], [129.102219, 53374.433594], [130.086121, 490226.90625], [131.085129, 13632.587891], [133.100952, 97887.210938], [135.116653, 181216.390625], [137.132324, 29676.648438], [145.101028, 13919.813477], [147.11264, 255390.265625], [149.122467, 6374.85498], [149.132187, 246925.109375], [159.116638, 24005.185547], [161.132065, 105064.515625], [163.147797, 151051.28125], [173.132126, 22965.826172], [175.147736, 238949.140625], [175.16301, 12335.416016], [177.163498, 61592.699219], [179.546844, 6041.675293], [187.148102, 18824.310547], [189.163284, 113430.273438], [191.179062, 7409.541992], [201.163208, 27208.585938], [203.179031, 109723.59375], [215.179092, 30787.804688], [217.194794, 9923.686523], [229.194489, 24159.230469], [259.241852, 26370.791016], [285.256927, 146275.03125], [308.625061, 5643.520508], [320.295502, 14325.605469], [386.341705, 17886.224609], [431.361267, 70246.0], [432.346069, 131518.1875], [449.372559, 1708333.875]], "ms2_explained_intensity": 0.705}, {"metadata": {"COMPOUND_NAME": "glycylvaline_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.368000", "EXACTMASS": "476.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C28H48N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-23,25,29,31H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,19-,20+,21-,22+,23+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427131", "EXTRACTSCAN": "1745", "SCANS": "634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "634", "FORMULA": "C28H48N2O4", "INCHIAUX": "IYQSIFQHHYOWIZ-FNFDDOSZSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-2900400000-b62386802332fed89b91"}, "peaks": [[53.040691, 13957.939453], [60.543468, 4306.20166], [67.054764, 14202.893555], [69.998337, 6108.772949], [72.081383, 35137.226562], [73.551979, 4538.769531], [76.3731, 5189.655762], [79.055023, 5033.70166], [81.070343, 26289.089844], [83.892967, 5517.112793], [92.549797, 21921.359375], [93.070107, 12845.056641], [94.235641, 5167.583496], [95.086166, 34197.710938], [105.069733, 8094.30957], [107.08551, 21690.751953], [109.101402, 20391.083984], [116.07061, 5702.473633], [118.086273, 62900.042969], [119.085533, 17671.03125], [121.101051, 20108.617188], [123.116631, 13735.324219], [129.102142, 139320.703125], [129.109604, 3453.374268], [131.106812, 4932.545898], [133.100952, 13104.166992], [135.116425, 24261.378906], [147.116287, 8957.865234], [149.132156, 37876.867188], [157.096756, 20206.648438], [160.958771, 5628.130859], [161.131958, 16399.134766], [161.695526, 6071.619141], [163.148056, 20534.861328], [164.708725, 5243.244141], [175.107269, 175634.609375], [175.147827, 23793.498047], [177.164566, 6998.932129], [189.163315, 19315.921875], [200.74498, 5727.552246], [203.178772, 13106.058594], [210.486786, 5555.097656], [225.261734, 4919.033691], [248.523605, 5483.645508], [256.580811, 5947.825195], [285.257446, 29566.761719], [332.293304, 19824.853516], [418.32962, 18230.546875], [419.33374, 15589.988281], [428.457153, 6491.365234], [433.478546, 5422.687012], [453.885986, 5748.76123], [459.359863, 8871.849609], [477.286682, 28650.652344], [477.367615, 289069.46875]], "ms2_explained_intensity": 0.655}, {"metadata": {"COMPOUND_NAME": "glycylvaline_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.368000", "EXACTMASS": "476.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C28H48N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-23,25,29,31H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,19-,20+,21-,22+,23+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427132", "EXTRACTSCAN": "1746", "SCANS": "635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "635", "FORMULA": "C28H48N2O4", "INCHIAUX": "IYQSIFQHHYOWIZ-FNFDDOSZSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-3900300000-2fed7e1999d694d190e5"}, "peaks": [[53.040329, 7985.947754], [53.883389, 3970.833984], [57.807831, 4120.325684], [60.719879, 5073.23291], [62.64539, 4663.708008], [67.054543, 7455.01123], [70.022972, 4207.51416], [70.065613, 5716.149902], [72.078568, 4443.943359], [72.081421, 47485.621094], [75.663208, 4679.427734], [75.755753, 4525.362793], [79.054314, 6982.946289], [81.070107, 15349.039062], [83.085823, 9758.088867], [92.553543, 37151.058594], [93.069809, 16460.472656], [95.085793, 31713.492188], [97.398216, 5384.661621], [104.996147, 5605.621582], [105.069443, 7785.712402], [107.085373, 23517.316406], [109.100952, 19942.980469], [118.086441, 53818.367188], [119.085159, 11314.68457], [121.100639, 19968.556641], [123.116188, 11063.731445], [129.102188, 119057.007812], [133.100494, 15141.859375], [135.116776, 36145.492188], [147.116028, 18859.888672], [149.131744, 22486.529297], [157.096344, 22836.166016], [158.09201, 8438.126953], [161.132141, 11899.611328], [163.147507, 16203.183594], [175.107437, 181193.71875], [175.147659, 25989.955078], [177.163605, 9150.963867], [189.163605, 27677.912109], [203.178955, 8510.991211], [203.882767, 5548.724609], [206.943573, 6016.067871], [215.179001, 7368.010254], [226.517349, 5533.448242], [285.257294, 25675.140625], [325.455139, 5535.234863], [332.291656, 7039.760742], [418.330078, 27082.541016], [420.221161, 6083.163086], [450.953552, 5467.42334], [477.366882, 230962.3125]], "ms2_explained_intensity": 0.7089}, {"metadata": {"COMPOUND_NAME": "glycylvaline_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.368000", "EXACTMASS": "476.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C28H48N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-23,25,29,31H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,19-,20+,21-,22+,23+,25+,27+,28-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427133", "EXTRACTSCAN": "1747", "SCANS": "636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "636", "FORMULA": "C28H48N2O4", "INCHIAUX": "IYQSIFQHHYOWIZ-FNFDDOSZSA-N", "SELFIES": "[C][C][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-2900300000-209fea6654a9f0e908b8"}, "peaks": [[53.040791, 20235.103516], [55.054909, 6996.247559], [67.054817, 15880.082031], [70.065613, 25328.714844], [72.081497, 91411.109375], [73.780769, 7537.166992], [79.054893, 12084.082031], [81.07048, 51478.066406], [83.085983, 15342.944336], [91.054237, 7242.779297], [92.54792, 12880.378906], [92.554207, 20223.947266], [93.070328, 39800.855469], [95.085953, 80210.085938], [97.076927, 6513.766113], [97.101784, 7083.10791], [100.448486, 6186.492676], [105.070137, 19015.769531], [107.085739, 49866.320312], [109.101486, 50060.296875], [112.086922, 11860.996094], [114.102577, 24948.302734], [116.070557, 24531.949219], [118.086258, 135375.515625], [119.085243, 28967.427734], [121.101097, 57589.457031], [123.11689, 28349.890625], [129.102188, 300029.34375], [129.109894, 5474.928223], [129.112045, 11685.138672], [130.096954, 13316.985352], [133.100937, 34971.929688], [135.116821, 53262.683594], [137.132248, 8042.02832], [145.100861, 9003.360352], [147.116791, 33306.265625], [149.132233, 73812.804688], [157.097122, 37089.527344], [158.092545, 35624.664062], [161.132141, 28769.574219], [163.147537, 40944.601562], [173.132751, 6719.786621], [175.091568, 9841.356445], [175.107407, 361811.0], [175.131927, 7249.365723], [175.147751, 77921.273438], [177.163696, 17684.855469], [189.162949, 23106.498047], [200.606476, 6167.487305], [201.164429, 6783.819824], [203.179932, 28347.667969], [215.179062, 8619.670898], [285.256989, 41299.199219], [297.077423, 6320.702148], [332.294586, 64548.273438], [334.39917, 5765.420898], [374.338745, 7680.126465], [418.329498, 52769.132812], [419.337036, 7162.316406], [477.369873, 629291.3125]], "ms2_explained_intensity": 0.6964}, {"metadata": {"COMPOUND_NAME": "Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "458.337000", "EXACTMASS": "457.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427134", "EXTRACTSCAN": "1748", "SCANS": "637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "637", "FORMULA": "C27H43N3O3", "INCHIAUX": "OENRXAQWNHXDBC-OXIYZSHVSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-2900700000-f5cc64fdec08496729d0"}, "peaks": [[50.923641, 275075.40625], [50.926208, 2521571.25], [51.400009, 75610.554688], [52.98539, 102795.414062], [55.054989, 242115.109375], [62.505711, 94467.375], [62.857479, 98796.601562], [63.10387, 99510.296875], [67.055031, 742192.0625], [69.070297, 126709.945312], [79.054741, 356854.0625], [81.045967, 129542.4375], [81.066093, 185747.375], [81.07045, 2298048.5], [81.074966, 225826.796875], [82.861183, 106061.53125], [83.060753, 926644.3125], [83.085968, 496749.5], [91.054398, 161739.609375], [92.551369, 733430.0], [93.045181, 486298.625], [93.070343, 1333067.25], [95.060791, 1054371.375], [95.080307, 208176.8125], [95.085907, 2871131.0], [97.101547, 264377.5625], [105.069946, 801824.875], [107.085716, 1958034.0], [109.101448, 1699173.875], [110.071472, 20324650.0], [111.116692, 114930.023438], [112.08728, 653138.9375], [114.582382, 233136.8125], [116.615913, 97885.265625], [119.085693, 1148092.0], [121.101181, 2155333.75], [123.116783, 1133603.25], [131.08577, 127718.179688], [133.100937, 1196490.25], [135.116623, 2146292.5], [137.132278, 468071.28125], [145.101242, 187903.4375], [147.116531, 1363176.375], [149.132202, 3009549.5], [151.147812, 132651.359375], [156.076492, 22098640.0], [159.116013, 181121.234375], [161.132202, 1439011.625], [161.765366, 109227.039062], [163.147781, 1605438.375], [173.132156, 141010.203125], [175.147827, 2048292.75], [177.163422, 458290.15625], [187.1483, 138339.4375], [189.163559, 1433732.375], [201.164108, 234465.921875], [203.179092, 1125172.5], [215.179398, 310740.40625], [229.195129, 279049.125], [259.241882, 216041.359375], [285.257446, 837403.0625], [394.324463, 183348.1875], [412.276154, 281099.03125], [412.33139, 5211415.0], [414.348328, 802155.9375], [440.330444, 211527.0], [458.336639, 49571468.0]], "ms2_explained_intensity": 0.6124}, {"metadata": {"COMPOUND_NAME": "Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "458.337000", "EXACTMASS": "457.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427135", "EXTRACTSCAN": "1749", "SCANS": "638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "638", "FORMULA": "C27H43N3O3", "INCHIAUX": "OENRXAQWNHXDBC-OXIYZSHVSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-2900600000-0a3138d8bf4648665e6f"}, "peaks": [[50.926208, 3675720.25], [52.399509, 245474.78125], [55.05492, 260752.53125], [55.512051, 222735.53125], [61.722481, 241994.640625], [63.936749, 224124.96875], [66.712547, 244010.578125], [67.055023, 1445318.0], [69.070381, 243512.6875], [73.987518, 232851.96875], [79.054764, 1131312.5], [81.070419, 4073994.5], [83.060791, 1944165.625], [83.08593, 809426.8125], [91.054398, 461656.0], [92.551369, 1633536.75], [93.045097, 1281639.25], [93.070312, 2481059.0], [95.060623, 2714749.75], [95.085968, 5400180.5], [95.091721, 305187.21875], [105.070152, 1080669.5], [107.085732, 3254758.25], [109.101448, 3208192.0], [110.071487, 41972664.0], [112.086853, 654684.8125], [112.798393, 305846.4375], [114.581993, 327859.875], [117.621002, 258586.953125], [119.085876, 1332313.125], [121.101189, 3763590.25], [123.11705, 1735118.375], [133.100967, 1881589.625], [135.116623, 4021091.75], [137.131973, 612300.75], [145.100082, 295193.6875], [147.116608, 2097110.625], [149.132278, 4674390.0], [156.076538, 38616052.0], [161.132187, 2249610.5], [163.147568, 3090926.0], [175.147888, 3082336.75], [177.164001, 1026048.5625], [189.163361, 2447448.25], [201.163483, 588872.0], [203.179214, 1881309.625], [229.195236, 529116.25], [285.255646, 1459658.875], [412.331421, 7229489.0], [414.346069, 1017983.5], [458.336639, 72863712.0], [479.833893, 306174.5]], "ms2_explained_intensity": 0.6518}, {"metadata": {"COMPOUND_NAME": "Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "458.336000", "EXACTMASS": "457.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427136", "EXTRACTSCAN": "1750", "SCANS": "639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "639", "FORMULA": "C27H43N3O3", "INCHIAUX": "OENRXAQWNHXDBC-OXIYZSHVSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-2900700000-8f8870aff3a82e1d4c51"}, "peaks": [[50.923599, 36908.710938], [50.926182, 365765.75], [55.054932, 46812.371094], [60.794109, 14141.507812], [67.054916, 108489.15625], [69.070412, 26372.279297], [74.529007, 14485.897461], [76.712669, 16575.869141], [79.054893, 89954.953125], [81.070389, 406243.34375], [82.420723, 15111.015625], [83.056847, 20133.666016], [83.060867, 254502.21875], [83.086021, 99076.867188], [91.054466, 63644.265625], [92.548859, 58332.6875], [92.555107, 36760.570312], [92.853371, 18002.136719], [93.045128, 107820.84375], [93.070267, 194835.1875], [95.060677, 211003.78125], [95.085876, 534333.25], [97.101303, 20575.085938], [105.069847, 136116.171875], [107.085709, 328052.375], [109.101387, 308829.6875], [110.071426, 3465561.5], [110.077072, 63040.539062], [110.926483, 18006.050781], [111.074577, 22840.173828], [112.087044, 98390.921875], [112.12104, 16332.644531], [112.493378, 17994.71875], [114.582413, 27571.537109], [117.446037, 19673.542969], [119.085381, 151894.140625], [121.101097, 323911.125], [122.493973, 15186.399414], [123.116867, 140084.1875], [133.100937, 210628.125], [135.116486, 276882.09375], [137.132324, 31972.308594], [139.336716, 17208.599609], [145.100906, 33203.414062], [147.116638, 208990.234375], [149.132187, 364041.8125], [151.148514, 19390.974609], [156.076416, 2858496.0], [157.08046, 31718.410156], [159.116302, 49377.378906], [161.131973, 174617.96875], [163.147659, 230802.015625], [173.133087, 20138.509766], [175.147705, 351611.90625], [175.161133, 32222.992188], [177.162888, 93560.476562], [182.356125, 17826.671875], [189.163528, 132580.125], [201.163391, 39022.699219], [203.17897, 130334.632812], [215.179214, 32019.984375], [217.19519, 20585.498047], [229.19429, 34288.589844], [251.163391, 17034.126953], [252.958725, 17644.6875], [285.256744, 122073.257812], [293.340332, 19171.433594], [412.331085, 1050287.5], [412.374084, 19940.59375], [414.34726, 148271.6875], [441.074646, 19540.992188], [458.336304, 7234154.0]], "ms2_explained_intensity": 0.6195}, {"metadata": {"COMPOUND_NAME": "Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "480.318000", "EXACTMASS": "457.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427137", "EXTRACTSCAN": "1751", "SCANS": "640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "640", "FORMULA": "C27H43N3O3", "INCHIAUX": "OENRXAQWNHXDBC-OXIYZSHVSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-0200900000-c61c679aff517c195546"}, "peaks": [[53.365829, 17493.908203], [53.36861, 154937.8125], [55.693661, 7364.426758], [61.993309, 7546.78125], [70.872177, 6035.430664], [82.642517, 7186.78418], [92.550034, 38130.644531], [93.070084, 6529.734375], [95.085762, 10500.869141], [109.102074, 7430.074707], [110.071632, 13917.054688], [117.042297, 141857.28125], [120.077667, 15701.137695], [132.052994, 169039.8125], [132.658234, 7351.582031], [133.036972, 152223.859375], [133.060577, 45604.921875], [134.06871, 39631.859375], [145.979462, 7305.691895], [149.031265, 7981.293457], [160.781281, 7925.914062], [161.031586, 17504.943359], [169.201019, 7879.245605], [178.058243, 240360.640625], [224.044189, 8450.474609], [226.931259, 7565.566406], [230.428116, 7790.693359], [354.275391, 34651.789062], [372.288483, 11207.243164], [398.267303, 10945.55957], [434.314209, 26555.378906], [436.330231, 26338.914062], [462.307831, 67526.195312], [480.175934, 23853.738281], [480.318481, 2936243.5], [480.502808, 10448.466797], [492.508575, 8400.908203]], "ms2_explained_intensity": 0.2441}, {"metadata": {"COMPOUND_NAME": "Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "480.318000", "EXACTMASS": "457.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427138", "EXTRACTSCAN": "1752", "SCANS": "641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "641", "FORMULA": "C27H43N3O3", "INCHIAUX": "OENRXAQWNHXDBC-OXIYZSHVSA-N", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-0200900000-838ef2765f4eba0bcddc"}, "peaks": [[52.874821, 4739.649414], [53.365822, 15777.186523], [53.368649, 140878.953125], [54.85157, 4638.810059], [62.62886, 5075.695312], [70.065742, 11252.759766], [71.068947, 5333.848145], [72.081413, 6919.947266], [88.998734, 5304.34375], [92.551979, 45068.203125], [93.070236, 5427.353516], [95.085907, 7972.676758], [110.071457, 10999.500977], [114.102531, 11676.737305], [117.042442, 144771.78125], [120.077957, 14379.026367], [130.098373, 8880.460938], [132.04332, 8424.601562], [132.053177, 153548.34375], [133.037292, 113041.125], [133.060684, 43159.464844], [134.06871, 36374.195312], [146.118698, 5482.624023], [158.09201, 7894.783203], [161.031784, 13668.257812], [161.47226, 7994.471191], [178.05835, 240652.609375], [209.028076, 6071.782227], [226.258698, 6076.734863], [313.567657, 6155.344727], [354.276581, 19978.482422], [372.287567, 9566.50293], [398.266479, 17413.890625], [412.337708, 6294.99707], [421.339661, 11763.645508], [434.312805, 28677.869141], [436.331665, 28960.589844], [436.385712, 6703.77002], [462.308899, 70951.507812], [480.176178, 22006.632812], [480.319031, 2705860.25], [480.382599, 145970.75]], "ms2_explained_intensity": 0.2458}, {"metadata": {"COMPOUND_NAME": "Histidine_Pregnanolone (known isomers: 6; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "457.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427139", "EXTRACTSCAN": "1753", "SCANS": "642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "642", "INCHIAUX": "OENRXAQWNHXDBC-OXIYZSHVSA-N", "FORMULA": "C27H43N3O3", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2910700000-51ab9ac7c42a46460951"}, "peaks": [[70.065842, 32105.958984], [72.081573, 8924.868164], [79.054749, 5293.764648], [81.070427, 30581.681641], [85.08297, 4714.068848], [88.0149, 4922.872559], [92.552818, 36832.382812], [93.070213, 5440.683105], [105.070061, 5696.417969], [107.085716, 8772.21582], [112.08696, 13900.355469], [114.102913, 33480.011719], [116.070686, 34002.945312], [123.11602, 4680.201172], [130.097366, 21808.478516], [133.100525, 10164.994141], [145.101669, 8860.80957], [147.116989, 12383.425781], [158.092056, 50443.257812], [159.116409, 9244.588867], [161.131805, 9172.754883], [163.147583, 6289.266113], [173.132645, 7716.151367], [175.118561, 140518.453125], [187.147461, 11069.460938], [201.163452, 10374.428711], [254.771591, 5869.403809], [283.240173, 32871.859375], [301.25174, 7575.544922], [372.325317, 13818.150391], [416.313385, 26792.322266], [457.351135, 31695.519531], [475.363037, 272587.625], [541.833679, 6150.005371], [698.494629, 5757.453125], [719.154724, 7769.07666]], "ms2_explained_intensity": 0.5942}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-25(29)30-14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427140", "EXTRACTSCAN": "1754", "SCANS": "643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "643", "INCHIAUX": "OXSCXRXWNHOZPL-MGPLTCFISA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-2910700000-51ab9ac7c42a46460951"}, "peaks": [[70.065842, 32105.958984], [72.081573, 8924.868164], [79.054749, 5293.764648], [81.070427, 30581.681641], [85.08297, 4714.068848], [88.0149, 4922.872559], [92.552818, 36832.382812], [93.070213, 5440.683105], [105.070061, 5696.417969], [107.085716, 8772.21582], [112.08696, 13900.355469], [114.102913, 33480.011719], [116.070686, 34002.945312], [123.11602, 4680.201172], [130.097366, 21808.478516], [133.100525, 10164.994141], [145.101669, 8860.80957], [147.116989, 12383.425781], [158.092056, 50443.257812], [159.116409, 9244.588867], [161.131805, 9172.754883], [163.147583, 6289.266113], [173.132645, 7716.151367], [175.118561, 140518.453125], [187.147461, 11069.460938], [201.163452, 10374.428711], [254.771591, 5869.403809], [283.240173, 32871.859375], [301.25174, 7575.544922], [372.325317, 13818.150391], [416.313385, 26792.322266], [457.351135, 31695.519531], [475.363037, 272587.625], [541.833679, 6150.005371], [698.494629, 5757.453125], [719.154724, 7769.07666]], "ms2_explained_intensity": 0.5942}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-25(29)30-14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427141", "EXTRACTSCAN": "1755", "SCANS": "644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "644", "INCHIAUX": "OXSCXRXWNHOZPL-MGPLTCFISA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-2910500000-6887af56c8e0e47ae335"}, "peaks": [[52.818039, 32142.929688], [58.244942, 4357.888672], [60.056252, 15012.15625], [67.054802, 5087.495605], [67.432213, 4698.324219], [70.065804, 86355.296875], [71.049751, 5568.512695], [72.081528, 36060.410156], [81.070374, 19225.148438], [91.054489, 11569.959961], [91.357773, 4383.141602], [92.553009, 21401.828125], [93.07016, 16333.424805], [95.085739, 22949.558594], [97.076363, 22017.800781], [98.060249, 6108.883301], [101.081093, 5408.01123], [105.070091, 21735.570312], [107.085632, 20268.628906], [109.101357, 19124.925781], [112.087158, 74415.4375], [114.102669, 159351.625], [116.07058, 88894.453125], [116.529617, 5369.04834], [117.069641, 5952.924805], [119.085487, 24279.623047], [121.101334, 14266.37793], [123.117538, 7738.349609], [130.097412, 70166.820312], [131.085342, 25038.927734], [133.100845, 35368.828125], [135.116425, 10647.732422], [143.085419, 8034.713379], [145.101089, 20874.300781], [147.11644, 36033.773438], [149.13176, 7312.957031], [149.457626, 6428.01416], [158.092072, 171023.578125], [159.116501, 40423.472656], [161.132065, 18597.201172], [163.147842, 11729.396484], [171.116974, 6782.314941], [173.131836, 34684.183594], [175.118515, 66856.992188], [175.147095, 11513.789062], [185.132355, 14175.041992], [187.148254, 11278.196289], [199.148117, 10136.371094], [200.154297, 7009.409668], [201.164612, 8827.055664], [215.178665, 7301.272461], [227.17897, 32946.878906], [247.446793, 6930.371582], [271.794403, 5994.239746], [283.240997, 52302.164062], [372.325897, 13800.428711], [373.912231, 6469.35791], [416.266205, 6212.492188], [416.313721, 33885.808594], [429.358521, 13199.0625], [429.532257, 6318.576172], [431.37439, 26014.470703], [453.838776, 5922.97998], [457.352783, 19806.666016], [470.800415, 6102.00293], [475.363007, 589037.875]], "ms2_explained_intensity": 0.6576}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-25(29)30-14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427142", "EXTRACTSCAN": "1756", "SCANS": "645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "645", "INCHIAUX": "OXSCXRXWNHOZPL-MGPLTCFISA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-2900500000-04b49bea1296498a6e75"}, "peaks": [[52.815311, 17446.425781], [52.818001, 158009.484375], [60.056259, 68984.140625], [64.675323, 14290.111328], [70.06208, 27011.443359], [70.065788, 435028.0625], [71.865143, 17574.492188], [72.081459, 165862.359375], [79.054642, 26813.367188], [81.070396, 154142.515625], [87.079399, 15429.026367], [91.054466, 40699.664062], [92.547943, 29573.072266], [92.554283, 44843.710938], [93.070107, 62033.40625], [95.085808, 103675.65625], [97.076378, 96734.671875], [98.05999, 26576.535156], [103.551239, 15324.158203], [105.070084, 102258.15625], [107.085518, 108200.039062], [109.101402, 70826.585938], [110.49157, 14977.386719], [112.087029, 345699.53125], [113.071159, 18423.720703], [114.102707, 747713.4375], [116.062691, 35142.457031], [116.07061, 465926.84375], [116.078796, 24452.291016], [117.070221, 30500.970703], [119.085518, 112405.351562], [121.101097, 85355.101562], [123.117462, 26864.439453], [129.070068, 21584.707031], [130.09729, 315935.5625], [131.085358, 93021.179688], [133.100876, 129062.21875], [135.116501, 47565.351562], [140.081909, 18344.017578], [143.085358, 26693.935547], [145.100723, 83636.828125], [147.116516, 168783.578125], [149.132233, 69250.554688], [157.100754, 46536.984375], [158.078552, 24645.232422], [158.092102, 851275.8125], [158.105576, 24240.423828], [159.116638, 148206.546875], [161.132126, 75517.265625], [163.148087, 51259.265625], [171.116394, 27898.791016], [173.131912, 141789.65625], [175.118576, 481262.1875], [175.147736, 54227.046875], [184.068527, 16096.297852], [185.132599, 44296.058594], [186.14183, 16770.800781], [187.147842, 64272.011719], [189.163284, 20604.546875], [199.147812, 35981.183594], [201.163849, 41073.480469], [213.163406, 66452.125], [215.179779, 29493.142578], [227.179031, 84220.515625], [283.241394, 216529.203125], [294.433533, 18097.476562], [320.910217, 16711.339844], [349.460144, 16836.349609], [372.324371, 82034.28125], [387.829346, 17137.955078], [398.303406, 20110.914062], [410.664276, 18797.222656], [415.327942, 20770.123047], [416.314728, 246517.46875], [429.356964, 52755.308594], [431.372559, 99743.054688], [457.350677, 71373.257812], [458.335815, 16395.855469], [475.363068, 2974839.25]], "ms2_explained_intensity": 0.6784}, {"metadata": {"COMPOUND_NAME": "Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.336000", "EXACTMASS": "448.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427143", "EXTRACTSCAN": "1757", "SCANS": "646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "646", "FORMULA": "C26H44N2O4", "INCHIAUX": "MPHOTCLEILAAEX-RBCFBWKPSA-N", "SELFIES": "[C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-2910600000-1c513171d82c0c5db514"}, "peaks": [[65.535187, 4193.178223], [67.055038, 13372.232422], [79.054733, 10558.272461], [81.070503, 45179.714844], [83.085953, 13726.016602], [84.044937, 61541.105469], [84.08139, 60158.914062], [91.05455, 8541.666992], [92.550018, 24727.648438], [93.070084, 23569.441406], [95.085869, 67471.914062], [101.071213, 14266.960938], [102.0373, 40348.554688], [103.040863, 7433.324219], [105.069847, 12088.555664], [107.085678, 31111.84375], [109.101479, 48682.078125], [119.085442, 23192.208984], [121.101181, 52499.269531], [123.116791, 27108.087891], [129.868591, 4641.432617], [130.033981, 5950.068848], [130.049759, 235130.859375], [130.057999, 4770.26123], [130.086151, 86474.6875], [131.085007, 6926.479492], [133.101166, 28616.222656], [135.116562, 54081.980469], [137.132263, 7689.544922], [145.101395, 13275.241211], [147.076248, 130180.984375], [147.112991, 56177.75], [149.132355, 77140.734375], [159.116531, 13139.724609], [160.120346, 8366.194336], [161.132645, 43516.164062], [163.147812, 30201.005859], [171.444153, 5509.163086], [173.132034, 14458.029297], [175.14801, 66070.90625], [177.163528, 16283.371094], [178.924545, 6372.857422], [187.14711, 8967.897461], [189.163361, 45732.015625], [201.164139, 11207.181641], [203.179367, 33257.914062], [215.178436, 9761.121094], [229.194458, 7533.688477], [259.241486, 8290.987305], [274.444916, 5530.279297], [284.244904, 23524.492188], [285.256378, 50466.859375], [296.245514, 11701.889648], [312.240784, 10768.286133], [356.235168, 5657.994141], [431.27951, 103969.210938], [431.360077, 18671.044922], [432.347046, 18290.470703], [449.332458, 377173.40625], [449.376221, 337762.03125], [525.831543, 5384.297363], [719.25116, 6854.233887], [845.94165, 7175.818359]], "ms2_explained_intensity": 0.6208}, {"metadata": {"COMPOUND_NAME": "Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.337000", "EXACTMASS": "448.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427144", "EXTRACTSCAN": "1758", "SCANS": "647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "647", "FORMULA": "C26H44N2O4", "INCHIAUX": "MPHOTCLEILAAEX-RBCFBWKPSA-N", "SELFIES": "[C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-4900700000-1166895cba4c0ea9bea7"}, "peaks": [[59.049938, 212868.75], [60.597759, 4606.246582], [67.055023, 8475.743164], [69.070259, 5246.45459], [72.114166, 4328.620605], [74.024353, 28970.630859], [75.740807, 4914.096191], [75.783707, 4771.561035], [79.054657, 9451.59082], [81.070473, 34426.390625], [87.055794, 136279.265625], [88.039703, 19460.28125], [92.552063, 30536.408203], [93.070183, 24264.796875], [94.422256, 5760.616699], [95.085747, 34629.582031], [95.409988, 5192.623535], [105.070023, 13114.417969], [106.073189, 4934.881348], [107.085762, 27966.355469], [109.101547, 19530.070312], [114.113747, 6166.080566], [116.034317, 36755.175781], [119.085602, 16920.548828], [121.101173, 26142.789062], [123.116966, 14683.802734], [133.060608, 645448.6875], [133.100739, 17747.396484], [135.116333, 33964.628906], [147.116653, 19639.933594], [149.132019, 40386.984375], [159.076691, 10052.458984], [161.131714, 31745.296875], [163.147675, 18799.390625], [175.147736, 47156.476562], [177.163376, 11483.917969], [189.162811, 29958.939453], [201.164474, 7722.456543], [203.179092, 16153.495117], [215.179184, 5306.688477], [229.194687, 6947.693359], [241.193726, 8935.769531], [257.225647, 8290.795898], [285.256744, 55522.816406], [358.271423, 24973.232422], [390.301025, 29347.824219], [417.310272, 21416.304688], [436.651428, 6766.895508], [449.33606, 802245.875], [449.400513, 12379.157227]], "ms2_explained_intensity": 0.5819}, {"metadata": {"COMPOUND_NAME": "Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.337000", "EXACTMASS": "448.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427145", "EXTRACTSCAN": "1759", "SCANS": "648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "648", "FORMULA": "C26H44N2O4", "INCHIAUX": "MPHOTCLEILAAEX-RBCFBWKPSA-N", "SELFIES": "[C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-2900700000-b58a5c809b799a623c5d"}, "peaks": [[65.243301, 6031.385742], [67.054962, 34073.207031], [69.070503, 7938.147949], [70.065727, 38027.980469], [71.574341, 6048.442383], [79.054619, 15787.650391], [80.406929, 6976.272461], [81.070419, 122124.25], [83.086029, 29437.689453], [84.039711, 10847.039062], [84.044861, 260562.140625], [85.029243, 6670.463867], [87.055847, 14790.8125], [88.03981, 13208.664062], [91.054817, 15906.481445], [91.919693, 7740.272461], [92.548691, 20167.574219], [92.554741, 12838.37793], [93.070343, 69369.703125], [94.491249, 6090.230957], [95.085899, 172425.03125], [97.101646, 19453.513672], [101.071114, 47243.121094], [102.037552, 7796.234863], [102.055183, 81214.742188], [105.070129, 41356.941406], [107.085701, 98538.984375], [109.101257, 102897.765625], [112.332428, 16549.109375], [115.086746, 41766.03125], [116.070587, 60356.273438], [119.08564, 47328.039062], [121.101143, 123009.804688], [123.116577, 80406.21875], [130.049698, 1100805.0], [133.101196, 65337.324219], [135.116638, 159848.359375], [137.132401, 34336.058594], [138.430176, 7165.421387], [145.100662, 11407.208008], [147.076126, 755806.5625], [147.107437, 6768.293457], [147.116577, 89273.945312], [148.060593, 7095.168945], [149.132263, 232863.625], [151.148148, 11071.391602], [155.733368, 6916.58252], [159.116348, 10958.697266], [161.132278, 123488.804688], [163.147827, 120426.25], [173.132874, 14135.826172], [175.147873, 175245.25], [177.162842, 47082.101562], [184.893738, 7160.113281], [187.147171, 17033.101562], [189.163498, 161749.671875], [201.162796, 14682.359375], [203.178802, 90796.242188], [215.178833, 28208.298828], [217.193939, 15818.241211], [229.194214, 23821.363281], [243.209061, 12517.454102], [259.241028, 24552.146484], [283.239716, 11106.540039], [285.25705, 180853.484375], [334.307037, 10456.988281], [390.298767, 35389.71875], [403.330261, 24122.890625], [431.284271, 12326.205078], [431.359467, 38105.027344], [432.349213, 53955.789062], [449.333984, 3010728.5], [554.453552, 8557.845703], [754.647522, 7846.356934], [867.083191, 7435.166504], [881.176086, 7704.249023]], "ms2_explained_intensity": 0.6061}, {"metadata": {"COMPOUND_NAME": "Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.333000", "EXACTMASS": "448.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427146", "EXTRACTSCAN": "1760", "SCANS": "649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "649", "FORMULA": "C26H44N2O4", "INCHIAUX": "MPHOTCLEILAAEX-RBCFBWKPSA-N", "SELFIES": "[C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-2600900000-9a0ae1aaed223f787a32"}, "peaks": [[70.40078, 4233.634277], [81.070396, 7421.715332], [87.055794, 44100.617188], [88.039543, 7007.338379], [92.552399, 31791.152344], [93.069977, 6843.941895], [95.086037, 11992.592773], [105.870644, 5495.928223], [106.796707, 4730.946777], [107.085663, 8950.447266], [109.101303, 8040.336426], [116.034477, 7010.135254], [119.085854, 7429.344238], [121.101143, 13236.401367], [123.117073, 6034.550781], [133.060654, 181386.1875], [133.100616, 10314.342773], [135.116592, 12155.526367], [147.116714, 7136.524414], [149.132294, 22118.693359], [161.132782, 9914.088867], [163.147263, 8385.527344], [175.147324, 13339.407227], [189.163971, 9717.845703], [203.17981, 7487.997559], [285.256073, 24950.908203], [364.805542, 6806.25], [390.299927, 18528.369141], [408.351074, 5535.278809], [449.272461, 11445.826172], [449.335999, 415641.53125]], "ms2_explained_intensity": 0.4829}, {"metadata": {"COMPOUND_NAME": "Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.338000", "EXACTMASS": "448.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427147", "EXTRACTSCAN": "1761", "SCANS": "650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "650", "FORMULA": "C26H44N2O4", "INCHIAUX": "MPHOTCLEILAAEX-RBCFBWKPSA-N", "SELFIES": "[C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-2710900000-2d03eda49eee699f3660"}, "peaks": [[66.65667, 32744.486328], [67.054893, 179495.859375], [79.054672, 126625.648438], [81.070412, 608138.625], [81.074852, 54108.847656], [83.086143, 250111.28125], [84.045013, 47588.347656], [84.081291, 1736485.125], [84.085251, 23477.179688], [87.070938, 31434.207031], [91.054848, 93872.976562], [92.55143, 206605.0625], [93.070229, 367485.375], [95.080353, 69185.804688], [95.085953, 990526.75], [97.101463, 124396.234375], [105.07, 167975.625], [107.085709, 652363.75], [109.101341, 733016.4375], [112.341614, 98416.3125], [119.08567, 315569.03125], [121.101212, 792755.0], [123.116966, 477908.375], [129.102158, 329211.46875], [130.049896, 272452.0], [130.078094, 38657.824219], [130.086121, 2877698.25], [131.085526, 42705.460938], [133.10083, 376732.15625], [133.883728, 34661.425781], [135.106125, 48586.902344], [135.116592, 1062423.125], [135.893829, 36829.582031], [137.132019, 189766.734375], [145.101395, 88788.109375], [146.718857, 38075.109375], [147.07666, 176859.15625], [147.112473, 1952181.0], [149.132294, 1566959.25], [149.144348, 62810.660156], [151.148361, 56584.644531], [159.116409, 76464.09375], [161.132065, 617721.875], [163.147888, 860931.4375], [175.147766, 1221087.625], [175.162994, 60012.136719], [177.163406, 326323.15625], [187.148178, 100642.148438], [189.163483, 1041759.5], [201.16333, 87319.851562], [203.179153, 670966.3125], [215.179169, 186360.125], [217.19458, 119065.835938], [229.194672, 174436.375], [243.211304, 66711.007812], [259.240814, 211872.671875], [285.25705, 1362360.25], [302.304047, 45840.050781], [320.294128, 111223.023438], [386.339813, 53824.65625], [431.362274, 587303.9375], [432.346161, 844653.1875], [449.242828, 144279.734375], [449.373688, 19854392.0], [494.278839, 34015.449219], [719.24884, 63485.816406], [744.742126, 40959.855469]], "ms2_explained_intensity": 0.5169}, {"metadata": {"COMPOUND_NAME": "Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.321000", "EXACTMASS": "455.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H41N3O3/c1-16(31)21-6-7-22-20-5-4-17-12-18(30-24(25(32)33)13-19-14-28-15-29-19)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-15,17-18,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427148", "EXTRACTSCAN": "1762", "SCANS": "651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "651", "INCHIAUX": "LVMNSEABXJUSKS-AHEUAYEZSA-N", "FORMULA": "C27H41N3O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0a4i-1900200000-8189a1dcc8fff7de590d"}, "peaks": [[50.699612, 196595.171875], [50.702259, 1241227.875], [51.05764, 104320.109375], [57.155499, 117507.882812], [59.860889, 98518.5625], [59.933941, 107599.726562], [67.054649, 209187.421875], [69.070396, 179631.578125], [75.572281, 117464.414062], [79.054817, 481746.125], [81.07048, 1268971.625], [83.060791, 678415.0], [83.086098, 143120.796875], [88.090919, 119948.421875], [91.054733, 712473.9375], [92.550346, 551399.25], [92.555733, 237275.765625], [93.045113, 359056.4375], [93.070023, 1168470.75], [95.060753, 837324.9375], [95.085953, 1503965.75], [97.101669, 274566.875], [105.070107, 1935820.75], [107.085632, 1604452.375], [109.101334, 1472681.375], [110.071457, 20377102.0], [112.087502, 269896.125], [117.070061, 813153.5], [119.085709, 1691228.125], [119.093651, 242242.96875], [121.10125, 2100585.25], [123.116676, 501642.125], [125.096657, 139616.734375], [129.069977, 221145.453125], [131.085434, 1421894.625], [133.100937, 2641190.0], [135.116669, 1036909.6875], [137.132492, 204019.796875], [143.08551, 521426.15625], [144.092834, 282622.21875], [145.100754, 1359646.625], [147.116547, 3572489.25], [147.128265, 160380.265625], [149.095932, 154968.078125], [149.132294, 1081540.125], [151.111359, 155039.34375], [156.076508, 30498314.0], [157.100845, 823050.75], [159.11644, 3147151.75], [159.129013, 236646.625], [161.132187, 2091482.375], [163.147476, 1045425.1875], [170.108978, 127525.359375], [171.116501, 567996.3125], [173.132141, 2921248.25], [175.147675, 1000395.4375], [177.163712, 338097.15625], [185.132355, 862920.3125], [186.139435, 175305.140625], [187.147903, 1618973.375], [189.163696, 315818.9375], [199.147263, 947986.9375], [200.15593, 662640.5], [201.163254, 780876.5], [203.179352, 360160.125], [213.16333, 1593519.125], [215.178848, 251149.171875], [227.178772, 1307510.625], [283.241364, 4253705.5], [333.174438, 152558.171875], [402.310852, 135388.140625], [410.315125, 977707.25], [412.331024, 248867.515625], [418.813721, 133862.296875], [444.024536, 135188.375], [456.320831, 24486716.0]], "ms2_explained_intensity": 0.7951}, {"metadata": {"COMPOUND_NAME": "Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.322000", "EXACTMASS": "455.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H41N3O3/c1-16(31)21-6-7-22-20-5-4-17-12-18(30-24(25(32)33)13-19-14-28-15-29-19)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-15,17-18,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427149", "EXTRACTSCAN": "1763", "SCANS": "652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "652", "INCHIAUX": "LVMNSEABXJUSKS-AHEUAYEZSA-N", "FORMULA": "C27H41N3O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0a4i-2900500000-9d093e04927bf8ba7c7e"}, "peaks": [[50.702141, 8801.183594], [53.303089, 4746.569824], [58.90226, 4438.197266], [65.803497, 4780.231934], [69.523376, 4641.761719], [79.238068, 4597.51123], [81.070419, 27556.486328], [92.551247, 24271.742188], [95.085983, 8073.55127], [105.069977, 12157.157227], [107.085587, 8440.617188], [110.071426, 76326.351562], [121.100769, 5550.76416], [131.085052, 5607.834961], [133.060547, 10570.326172], [133.101059, 7707.117188], [133.178757, 4689.337402], [143.536713, 4601.03125], [145.100922, 8174.71582], [147.116455, 6765.250488], [156.076569, 123844.632812], [159.116318, 5732.228027], [161.132141, 6913.382324], [165.624893, 5078.793945], [215.180527, 5849.056152], [220.036621, 5476.463379], [283.241241, 10173.273438], [336.730896, 5379.09082], [456.320282, 165621.84375]], "ms2_explained_intensity": 0.5714}, {"metadata": {"COMPOUND_NAME": "Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "478.303000", "EXACTMASS": "455.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H41N3O3/c1-16(31)21-6-7-22-20-5-4-17-12-18(30-24(25(32)33)13-19-14-28-15-29-19)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-15,17-18,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427150", "EXTRACTSCAN": "1764", "SCANS": "653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "653", "INCHIAUX": "LVMNSEABXJUSKS-AHEUAYEZSA-N", "FORMULA": "C27H41N3O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-004i-1500900000-21af803eadc29fa59aae"}, "peaks": [[53.144669, 28513.328125], [69.774742, 4780.222168], [70.065521, 14399.875977], [72.081131, 8183.244141], [78.10585, 4405.088867], [81.070633, 5803.496582], [89.106728, 5543.035156], [92.552933, 24614.244141], [93.070412, 7911.475098], [95.08564, 9466.270508], [107.085609, 11722.34375], [109.101807, 5171.712891], [111.392303, 5751.603516], [112.086853, 13681.888672], [114.102531, 19563.189453], [116.070557, 11484.859375], [117.042191, 32888.359375], [118.334106, 5375.088379], [130.09758, 8665.251953], [132.052979, 38929.027344], [133.037308, 35257.839844], [133.060898, 6406.136719], [134.069031, 12178.931641], [135.116455, 8354.09375], [158.092102, 25612.802734], [161.132339, 6523.134277], [175.118439, 11197.49707], [178.05835, 146517.28125], [185.517242, 5074.426758], [258.598328, 5178.565918], [281.087891, 5917.014648], [342.200256, 6230.731445], [352.259155, 8671.574219], [390.943542, 6388.38916], [419.332001, 9303.242188], [460.29425, 16664.390625], [478.30188, 507285.40625], [478.377808, 115190.96875]], "ms2_explained_intensity": 0.387}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.379000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427151", "EXTRACTSCAN": "1765", "SCANS": "654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "654", "INCHIAUX": "PGQANGAEXMGBJD-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-004i-4800900000-47f77bbee7ed63b768d8"}, "peaks": [[53.03928, 9317.251953], [53.041969, 85010.507812], [55.055, 10023.785156], [56.281181, 5846.897949], [60.056389, 47462.628906], [67.054832, 17878.025391], [69.070473, 7652.468262], [69.093613, 5362.081055], [70.065804, 284015.4375], [71.049698, 8470.43457], [72.077744, 9919.380859], [72.081444, 112453.429688], [79.054649, 13272.839844], [81.070412, 74679.5], [83.085838, 22899.222656], [87.729599, 5325.40625], [91.054527, 6431.660156], [92.474159, 5460.370605], [92.548538, 11154.073242], [92.554497, 13075.789062], [93.07045, 39394.929688], [95.080307, 9297.31543], [95.08593, 109473.820312], [97.076424, 49952.585938], [97.100868, 7400.206055], [98.060188, 15517.572266], [105.070129, 27541.873047], [107.085793, 51289.140625], [109.101288, 69011.578125], [112.087173, 160946.125], [114.102661, 292723.90625], [115.086441, 9108.808594], [116.070686, 248986.9375], [119.085342, 26734.601562], [121.101227, 76146.382812], [123.116737, 43474.660156], [130.089386, 4828.046875], [130.097382, 182469.078125], [133.100861, 32084.535156], [135.116669, 73031.554688], [137.13205, 8222.324219], [147.116577, 24813.878906], [149.132355, 88506.960938], [158.078583, 9434.134766], [158.092087, 331256.96875], [161.132172, 43312.484375], [163.147858, 65656.304688], [175.118591, 17414.505859], [175.147736, 80384.804688], [177.163406, 24754.871094], [177.791534, 6596.888184], [189.163025, 32618.220703], [199.739075, 6366.383301], [201.162308, 8824.148438], [203.178558, 40609.847656], [213.392242, 6493.382324], [215.17923, 7057.60791], [224.216827, 5950.140625], [229.194641, 10780.673828], [285.258087, 37164.839844], [320.294739, 6910.742188], [372.32309, 10794.102539], [374.340485, 145444.484375], [400.317566, 9751.954102], [417.34491, 12494.022461], [418.330566, 399329.65625], [431.372864, 23035.058594], [433.388123, 39159.304688], [459.369049, 33466.082031], [460.35144, 13562.621094], [471.211639, 6372.606934], [477.378662, 1654611.0], [477.52063, 9476.571289]], "ms2_explained_intensity": 0.6603}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.379000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427152", "EXTRACTSCAN": "1766", "SCANS": "655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "655", "INCHIAUX": "PGQANGAEXMGBJD-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-004i-3600900000-6b78eb4fab8c55299803"}, "peaks": [[51.270721, 66365.976562], [53.03931, 161807.15625], [53.041969, 797626.375], [60.056492, 330407.1875], [67.054771, 151195.21875], [70.065804, 1589134.5], [72.081482, 794390.625], [76.726967, 72873.445312], [79.054764, 95818.359375], [81.070633, 410449.40625], [83.085907, 129890.164062], [88.561462, 68831.984375], [91.054077, 86823.25], [92.553726, 337770.84375], [93.070183, 171294.875], [93.717903, 72938.1875], [95.085953, 680737.6875], [97.076279, 310725.6875], [98.059937, 137244.0], [105.070038, 127731.226562], [107.08567, 302416.28125], [109.101318, 343526.21875], [112.087173, 897382.0], [113.070747, 75270.53125], [114.102753, 1747774.0], [115.086411, 118728.6875], [116.07074, 1565871.25], [119.085403, 163476.28125], [119.342171, 81026.390625], [121.101341, 388474.03125], [123.11718, 179653.921875], [130.097382, 1232325.0], [133.101257, 206227.0625], [135.116791, 471997.28125], [147.116425, 362030.375], [149.132156, 643164.25], [158.092117, 2441284.0], [161.132217, 275629.4375], [163.147705, 374033.03125], [175.118668, 226886.703125], [175.147873, 420969.65625], [177.163818, 139196.6875], [182.034409, 66253.25], [189.163712, 376528.75], [203.179703, 209977.453125], [215.179169, 69198.867188], [235.068604, 77304.648438], [264.959778, 84734.664062], [270.962738, 77248.710938], [285.257996, 354920.21875], [374.340881, 879996.875], [418.33075, 2908159.0], [431.373688, 281809.4375], [433.389069, 266589.53125], [459.367767, 210949.109375], [477.378784, 15028800.0]], "ms2_explained_intensity": 0.5783}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.379000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427153", "EXTRACTSCAN": "1767", "SCANS": "656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "656", "INCHIAUX": "PGQANGAEXMGBJD-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-004i-3800900000-c5cbc041fb8e52cfb6f4"}, "peaks": [[53.041931, 646309.4375], [54.25507, 47093.058594], [60.056141, 221990.390625], [67.054863, 122391.0625], [70.062134, 96188.0], [70.065804, 1690459.25], [71.049507, 58145.070312], [72.07782, 71856.328125], [72.081444, 775414.75], [77.718033, 55457.96875], [81.070557, 390096.59375], [83.085938, 140913.40625], [92.551964, 425054.09375], [93.070198, 235207.765625], [95.08593, 537361.1875], [97.076134, 326231.125], [98.059891, 68282.648438], [105.070053, 131364.859375], [107.085693, 449198.125], [108.032303, 64135.363281], [109.101387, 457909.84375], [112.086967, 1067491.5], [114.102753, 1838024.25], [115.086456, 99940.90625], [116.06282, 95006.5], [116.070763, 1746656.25], [119.085312, 241323.765625], [121.101173, 481997.75], [123.116791, 210809.515625], [123.901283, 64670.371094], [130.097412, 1019736.4375], [133.068893, 74862.476562], [133.100723, 182219.03125], [135.116684, 444270.09375], [145.101028, 80606.65625], [147.116638, 189613.8125], [149.131897, 526347.5], [158.092102, 2140371.5], [158.105453, 67692.382812], [159.115692, 63601.992188], [161.131927, 287325.6875], [163.147751, 335024.59375], [175.118683, 267681.375], [175.134262, 98240.0], [175.147537, 563995.5], [177.163345, 136957.375], [189.163666, 283455.65625], [189.872467, 55462.621094], [203.178665, 207031.828125], [285.256744, 324048.84375], [362.579285, 61406.316406], [374.340393, 732286.25], [414.345581, 72917.617188], [417.34787, 96003.414062], [418.272308, 79495.117188], [418.330414, 1907862.0], [426.459412, 75584.984375], [431.374939, 241568.84375], [433.388489, 282117.96875], [459.368469, 176788.171875], [477.378662, 11993713.0]], "ms2_explained_intensity": 0.6196}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "499.360000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427154", "EXTRACTSCAN": "1768", "SCANS": "657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "657", "INCHIAUX": "PGQANGAEXMGBJD-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-0002-0400900000-a8a0bc22419b1edb0e24"}, "peaks": [[81.070343, 11766.737305], [81.372841, 4797.596191], [92.551453, 31701.009766], [95.085854, 19046.806641], [107.085823, 8119.399902], [109.101219, 11747.236328], [119.085442, 6459.729004], [121.101196, 12137.664062], [123.597557, 6047.463867], [135.116592, 17250.105469], [136.382126, 5539.148926], [138.052444, 15973.15918], [149.132721, 8783.736328], [154.049759, 14807.630859], [161.13205, 5996.585449], [162.06369, 71062.429688], [163.14772, 13110.038086], [178.127274, 23212.279297], [179.089722, 6244.102051], [180.075485, 72894.742188], [189.163406, 12128.042969], [195.001373, 6102.53125], [203.179199, 11331.922852], [204.141998, 9206.605469], [217.194412, 11138.003906], [232.173523, 6597.056641], [283.505554, 5232.000977], [328.267944, 43337.308594], [372.331421, 6034.997559], [394.307404, 6152.73291], [436.363403, 6920.05127], [439.327271, 58151.394531], [440.313049, 60344.636719], [458.297577, 35515.433594], [481.349701, 62255.660156], [499.360107, 420547.65625], [534.060669, 5905.803711], [719.167786, 8884.030273], [770.060181, 6028.832031], [940.385071, 6108.160645]], "ms2_explained_intensity": 0.4897}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "499.356000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427155", "EXTRACTSCAN": "1769", "SCANS": "658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "658", "INCHIAUX": "PGQANGAEXMGBJD-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-0002-3700900000-0e087f778870dbfc625f"}, "peaks": [[52.130501, 4378.782715], [55.483921, 4417.591309], [66.851967, 4870.753906], [70.931053, 5217.775879], [74.695862, 5012.112793], [81.070381, 9722.512695], [92.548332, 8492.323242], [92.554657, 20243.076172], [93.070053, 8686.463867], [94.138496, 4596.067383], [95.085922, 13227.591797], [105.07019, 5010.696777], [107.085899, 11550.125977], [109.101562, 12549.941406], [121.10067, 8267.193359], [123.117393, 6593.807129], [135.116486, 15790.28125], [138.052292, 10445.740234], [147.116623, 11691.776367], [149.132416, 5995.509766], [154.049713, 11865.954102], [161.131439, 9622.027344], [162.064468, 39524.464844], [163.147873, 6190.924805], [170.811676, 5208.219238], [175.148026, 9691.051758], [180.062027, 7507.057129], [180.074005, 27118.583984], [189.163773, 9319.770508], [285.256317, 14830.598633], [343.712463, 5314.738281], [399.2724, 6955.320312], [439.327026, 11536.395508], [440.313812, 23035.775391], [458.303619, 10473.18457], [481.350922, 32166.466797], [499.357666, 164397.515625], [520.0224, 6698.838867]], "ms2_explained_intensity": 0.5869}, {"metadata": {"COMPOUND_NAME": "Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.299000", "EXACTMASS": "449.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C26H43NO3S/c1-16(28)20-7-8-21-19-6-5-17-15-18(27-23(24(29)30)11-14-31-4)9-12-25(17,2)22(19)10-13-26(20,21)3/h17-23,27H,5-15H2,1-4H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427156", "EXTRACTSCAN": "1770", "SCANS": "659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "659", "INCHIAUX": "JAWLEEZSRWZEJU-GUUCNUMFSA-N", "FORMULA": "C26H43NO3S", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ue9-1920100000-64d4eb0765613073d24b"}, "peaks": [[67.054817, 35560.066406], [69.070442, 20648.984375], [79.054626, 36724.34375], [81.070381, 194327.859375], [83.086067, 30112.742188], [84.044922, 103746.695312], [91.054459, 59368.9375], [92.554382, 22705.613281], [93.070328, 105170.539062], [95.085899, 237149.1875], [96.089149, 11590.942383], [97.101402, 36690.710938], [101.07074, 9483.580078], [102.037407, 8313.174805], [102.055206, 68080.234375], [104.053139, 108437.101562], [105.07003, 143637.125], [107.085693, 209509.578125], [109.094261, 14262.722656], [109.101288, 178875.328125], [110.104759, 12080.197266], [113.095619, 8560.476562], [117.07, 35818.753906], [119.085777, 170951.0], [121.101151, 270586.625], [123.116753, 131655.015625], [126.669853, 8860.233398], [129.069656, 11483.101562], [129.680527, 9859.924805], [130.040192, 19002.419922], [130.049774, 340362.0], [130.059433, 19872.046875], [131.053177, 65882.875], [131.085266, 108095.90625], [133.031586, 176696.671875], [133.100967, 303567.625], [135.116623, 202289.90625], [136.119659, 24781.205078], [137.096497, 11246.347656], [137.132431, 47345.917969], [143.085602, 36092.621094], [145.100983, 118618.046875], [147.076294, 170365.921875], [147.116516, 337072.375], [147.128387, 14736.907227], [148.060165, 206042.46875], [148.07959, 32256.929688], [149.095932, 22141.685547], [149.132248, 309266.0], [150.045715, 18736.009766], [150.058121, 573502.9375], [150.135544, 25205.980469], [151.111237, 42784.398438], [151.147659, 16104.206055], [157.101181, 59656.558594], [159.103455, 11735.296875], [159.116562, 327371.53125], [161.132217, 279489.625], [163.147705, 203437.390625], [164.151276, 24122.853516], [165.126678, 8365.871094], [165.163666, 16224.060547], [171.116776, 36394.96875], [172.12413, 10284.157227], [173.132156, 325988.09375], [175.147583, 201174.265625], [176.151138, 26345.941406], [177.163651, 65892.429688], [178.167664, 9692.477539], [185.131912, 66961.265625], [187.147827, 201888.21875], [189.163559, 151118.078125], [190.167023, 21856.234375], [191.179916, 10321.267578], [199.14801, 79292.851562], [200.15535, 49521.203125], [201.163498, 108486.9375], [203.179062, 141340.046875], [213.1633, 175797.40625], [215.178726, 69594.320312], [227.178741, 151848.75], [229.194641, 26771.646484], [241.19429, 33616.847656], [243.209274, 12647.320312], [254.202972, 11782.886719], [255.209427, 24797.050781], [257.226715, 28725.574219], [259.240417, 15812.606445], [283.241333, 960778.375], [283.273712, 21622.84375], [285.257263, 158620.53125], [286.259644, 44316.214844], [301.251862, 67230.007812], [364.715912, 10782.583984], [391.301758, 14537.827148], [432.29129, 17466.742188], [432.36319, 10947.161133], [433.348724, 12949.1875], [450.308533, 1219076.125], [468.545898, 9839.869141], [550.475952, 11142.762695], [894.808716, 10859.753906]], "ms2_explained_intensity": 0.8212}, {"metadata": {"COMPOUND_NAME": "Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.303000", "EXACTMASS": "449.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C26H43NO3S/c1-16(28)20-7-8-21-19-6-5-17-15-18(27-23(24(29)30)11-14-31-4)9-12-25(17,2)22(19)10-13-26(20,21)3/h17-23,27H,5-15H2,1-4H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427157", "EXTRACTSCAN": "1771", "SCANS": "660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "660", "INCHIAUX": "JAWLEEZSRWZEJU-GUUCNUMFSA-N", "FORMULA": "C26H43NO3S", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ue9-1920100000-c5822ee8134e3cee5578"}, "peaks": [[50.03154, 31614.839844], [50.033508, 120215.5625], [55.05484, 58860.710938], [56.050079, 57447.898438], [59.380619, 26330.039062], [67.054817, 76082.132812], [69.070297, 96007.742188], [74.698608, 36002.179688], [78.371231, 33951.289062], [79.054688, 161280.140625], [81.070374, 595507.125], [83.085876, 71391.09375], [90.037643, 453224.3125], [91.054451, 223744.640625], [92.547722, 76119.6875], [92.553993, 158625.6875], [93.070267, 415783.78125], [95.085922, 542925.9375], [97.101463, 70398.765625], [100.021629, 111800.492188], [102.055267, 48877.335938], [105.070068, 585884.5625], [107.085693, 523756.53125], [109.101372, 498916.59375], [115.054138, 30701.240234], [117.07003, 179937.625], [118.032143, 217782.6875], [119.085487, 679785.125], [119.173203, 37113.1875], [120.649467, 36671.671875], [121.093117, 57663.585938], [121.10112, 702786.375], [123.116997, 246065.140625], [131.085373, 475367.71875], [132.047577, 294015.40625], [133.100952, 921005.5], [135.116608, 391265.71875], [137.096161, 50015.226562], [137.132156, 123283.117188], [143.085266, 148720.71875], [144.093063, 54827.625], [145.10083, 499746.375], [147.116501, 1122875.0], [149.095886, 95895.039062], [149.132294, 576741.25], [150.058151, 1644332.625], [151.111374, 162651.890625], [151.147568, 73947.71875], [157.10083, 247612.109375], [159.116486, 1182867.625], [159.126678, 26208.904297], [161.095627, 39445.285156], [161.132126, 889866.1875], [163.147751, 474420.625], [166.049286, 137796.703125], [171.116867, 176791.609375], [171.542618, 32934.707031], [172.122925, 39579.90625], [173.132156, 1077682.625], [175.147552, 390871.21875], [177.163696, 108670.476562], [185.132233, 269195.0], [187.147842, 680607.8125], [189.16333, 186754.640625], [199.147324, 310369.25], [200.155594, 143391.765625], [201.163147, 284570.125], [203.178055, 222266.875], [207.703918, 34818.695312], [213.163162, 564694.5625], [214.169205, 42698.613281], [215.17868, 175540.53125], [227.178741, 444879.75], [228.186646, 62095.355469], [241.194916, 64647.53125], [243.209015, 43017.175781], [255.209564, 68576.335938], [267.270081, 38515.707031], [283.241272, 3023724.75], [283.273529, 69078.992188], [285.256989, 54062.957031], [301.252289, 175786.828125], [450.302002, 2589245.0]], "ms2_explained_intensity": 0.8748}, {"metadata": {"COMPOUND_NAME": "Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.303000", "EXACTMASS": "449.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C26H43NO3S/c1-16(28)20-7-8-21-19-6-5-17-15-18(27-23(24(29)30)11-14-31-4)9-12-25(17,2)22(19)10-13-26(20,21)3/h17-23,27H,5-15H2,1-4H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427158", "EXTRACTSCAN": "1772", "SCANS": "661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "661", "INCHIAUX": "JAWLEEZSRWZEJU-GUUCNUMFSA-N", "FORMULA": "C26H43NO3S", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-3960100000-211676f5dc7641a1f231"}, "peaks": [[67.054703, 36231.621094], [69.070549, 12635.641602], [79.054916, 59323.992188], [81.065536, 26974.974609], [81.070419, 910668.1875], [81.074623, 12455.709961], [81.075401, 18117.345703], [83.086014, 13017.771484], [88.977867, 11205.621094], [90.037689, 99889.78125], [91.054413, 30205.060547], [92.549469, 49485.804688], [93.070251, 124812.125], [95.085854, 191260.765625], [97.101593, 29865.582031], [100.021446, 28938.382812], [105.070168, 148704.546875], [107.085808, 137723.703125], [107.238037, 10215.735352], [109.101387, 162572.703125], [109.108253, 22969.162109], [117.069801, 38671.84375], [118.03196, 61066.414062], [119.085541, 149196.1875], [121.101196, 172872.515625], [122.507736, 12181.024414], [123.116867, 79397.3125], [131.085663, 79258.765625], [132.04776, 82384.476562], [133.091202, 18909.972656], [133.100983, 235865.5625], [135.116699, 143568.84375], [137.131927, 23894.099609], [143.08522, 25579.255859], [143.150589, 11564.645508], [145.100754, 127048.101562], [147.10582, 8779.882812], [147.11647, 296468.78125], [148.04213, 34748.765625], [149.095612, 18302.851562], [149.132111, 192259.71875], [150.046021, 20992.199219], [150.05809, 357885.28125], [151.111893, 17735.066406], [157.10083, 26290.269531], [159.103271, 15731.449219], [159.116486, 298227.84375], [159.259033, 11628.479492], [161.13208, 254387.9375], [163.147659, 98058.328125], [165.163071, 20395.394531], [171.116394, 27088.15625], [173.117676, 18796.011719], [173.132156, 285145.3125], [175.14772, 179834.078125], [177.163239, 27610.583984], [183.115692, 11201.206055], [185.131607, 68888.8125], [187.147644, 313232.84375], [189.163193, 129134.820312], [191.142426, 26121.720703], [191.178955, 19413.136719], [199.147522, 75203.5], [200.155121, 26359.267578], [201.163406, 165623.59375], [203.178787, 67026.59375], [206.697449, 10880.750977], [213.163208, 124417.539062], [215.178711, 110153.007812], [217.195282, 49500.765625], [227.178711, 213934.171875], [241.194168, 46072.984375], [242.006332, 11932.116211], [255.21048, 49442.980469], [257.225891, 72075.101562], [264.256958, 14104.345703], [283.17627, 16059.883789], [283.241302, 2347735.25], [285.259735, 22101.384766], [301.251801, 194614.1875], [450.302216, 782788.625]], "ms2_explained_intensity": 0.9036}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21-27,31-32H,9-18H2,1-3H3,(H,33,34)/t19?,21?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427159", "EXTRACTSCAN": "1773", "SCANS": "662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "662", "FORMULA": "C30H45NO3", "INCHIAUX": "NEASINGRPFYKPZ-JUILWMOCSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014i-1920300000-6404f098f4369892cc8e"}, "peaks": [[67.05497, 734765.4375], [69.070473, 394206.5], [79.054779, 721080.0625], [81.06559, 140639.046875], [81.070427, 3220542.75], [83.085953, 781900.3125], [91.05468, 968847.6875], [92.550949, 698676.0625], [93.07032, 2211337.5], [95.049408, 117326.164062], [95.085892, 4096952.25], [95.090958, 81925.617188], [97.101288, 572316.5625], [103.054337, 230542.78125], [105.070152, 2681155.5], [107.085709, 3154523.0], [107.655891, 107049.695312], [109.101448, 2652065.25], [111.116631, 190080.109375], [117.069862, 648023.9375], [119.085632, 3138737.25], [119.094269, 181283.765625], [120.080803, 5722533.5], [121.101196, 4066064.5], [123.080704, 192392.421875], [123.10849, 139454.65625], [123.116821, 2080049.375], [125.094902, 125474.382812], [129.069656, 301378.75], [131.04863, 155762.671875], [131.085358, 2263346.0], [133.100967, 4608422.0], [133.422256, 119854.03125], [135.116638, 3791259.25], [136.038971, 1373257.25], [137.095963, 225179.140625], [137.132217, 872716.6875], [143.085495, 802998.25], [144.092804, 189984.1875], [145.100861, 2790587.5], [147.116577, 6260175.5], [147.126465, 126055.625], [148.038315, 108643.875], [149.060104, 287593.375], [149.095474, 410378.90625], [149.120926, 232259.984375], [149.132202, 3088588.25], [149.144165, 133012.203125], [151.111359, 218700.890625], [151.147751, 242023.71875], [151.891006, 126682.203125], [154.049637, 2625484.25], [157.100952, 1236037.5], [159.103287, 138208.890625], [159.116592, 4513974.5], [159.126678, 87792.921875], [161.095886, 174601.421875], [161.118607, 223881.1875], [161.132004, 3817333.25], [161.145004, 238523.21875], [163.111023, 205226.578125], [163.147644, 2707812.0], [166.0495, 228494.671875], [166.085938, 6590028.5], [166.100647, 156498.203125], [167.05397, 120591.414062], [171.116516, 854337.0], [173.132202, 2722880.0], [175.147629, 2846864.75], [177.127289, 129293.0625], [177.163452, 1574574.375], [183.117294, 158858.953125], [185.132111, 1430737.125], [186.139694, 138051.71875], [187.147842, 3520460.0], [189.1633, 2724302.0], [191.179413, 467893.0], [199.147598, 2035775.25], [200.156036, 650337.875], [201.163239, 1456484.625], [203.178894, 1873402.25], [213.16333, 3449172.5], [214.170059, 119464.335938], [215.179123, 1725117.0], [217.194809, 553432.5625], [227.17868, 1544277.625], [228.184998, 142312.1875], [229.194687, 528640.75], [241.194778, 957734.5], [254.201874, 328435.34375], [255.209229, 591893.125], [257.22583, 225577.390625], [259.242096, 388063.875], [263.811218, 113036.234375], [269.227905, 195676.40625], [271.24176, 350151.90625], [275.972076, 118460.976562], [285.257111, 3080097.25], [297.257019, 7978109.5], [303.266907, 132102.875], [314.078308, 129215.570312], [315.267059, 355005.0625], [450.297302, 267224.46875], [468.300201, 34954640.0], [468.481171, 188049.65625], [898.488342, 137188.453125]], "ms2_explained_intensity": 0.7785}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21-27,31-32H,9-18H2,1-3H3,(H,33,34)/t19?,21?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427160", "EXTRACTSCAN": "1774", "SCANS": "663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "663", "FORMULA": "C30H45NO3", "INCHIAUX": "NEASINGRPFYKPZ-JUILWMOCSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014i-2910100000-cafa0c19d5a9e0898c87"}, "peaks": [[50.246571, 7188.606934], [52.038319, 74224.8125], [54.501572, 6806.737305], [55.054878, 39424.996094], [55.057171, 7628.605957], [67.054939, 79645.0], [69.07061, 41820.648438], [71.499092, 8101.134277], [77.039421, 8555.469727], [79.054817, 81029.789062], [81.065559, 14352.025391], [81.070419, 352029.90625], [81.074516, 5095.834473], [81.075401, 8847.713867], [82.467049, 7776.427734], [83.086021, 102661.6875], [90.719833, 9305.828125], [91.054604, 73411.382812], [92.550697, 54281.683594], [93.070282, 248525.96875], [95.079567, 13686.948242], [95.085922, 499575.9375], [95.092171, 19028.869141], [97.101547, 56342.316406], [98.096771, 11028.774414], [99.935333, 8675.489258], [103.054649, 51676.4375], [105.070099, 167973.03125], [107.048798, 12277.982422], [107.078163, 10389.791016], [107.085732, 310123.625], [109.101357, 390395.84375], [111.117218, 11119.294922], [119.085632, 188279.1875], [120.080833, 1291231.375], [120.087631, 17500.976562], [121.101212, 334201.8125], [123.116829, 201614.75], [131.048859, 51800.261719], [131.085495, 32032.917969], [133.101044, 226369.859375], [134.180771, 10069.762695], [135.106049, 16572.804688], [135.116653, 595391.8125], [137.131989, 62995.964844], [145.100784, 54510.480469], [147.116547, 280687.0625], [149.059464, 38951.074219], [149.123016, 10533.009766], [149.132278, 414588.21875], [149.144424, 16487.867188], [151.147751, 33824.664062], [159.116608, 63673.972656], [161.132294, 311106.5], [163.126129, 10091.373047], [163.147858, 253361.5], [165.163467, 60790.523438], [166.050385, 13809.764648], [166.085938, 1371870.75], [173.132065, 47194.753906], [175.123962, 9948.19043], [175.147797, 445081.65625], [177.163681, 132197.828125], [187.147797, 42140.914062], [189.163284, 345799.0], [191.179184, 58722.296875], [193.229477, 9185.927734], [201.163757, 89529.976562], [203.179199, 256395.28125], [215.178909, 122620.78125], [217.195145, 83768.328125], [228.192032, 9408.776367], [229.194748, 118453.75], [243.209579, 11290.259766], [259.242249, 19482.830078], [284.204681, 9243.446289], [285.231781, 8072.53418], [285.256897, 639457.1875], [303.266998, 26876.275391], [348.103943, 10182.207031], [438.44931, 9555.806641], [459.586731, 10601.779297], [468.345703, 1554234.875], [468.416809, 19654.085938]], "ms2_explained_intensity": 0.8336}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21-27,31-32H,9-18H2,1-3H3,(H,33,34)/t19?,21?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427161", "EXTRACTSCAN": "1775", "SCANS": "664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "664", "FORMULA": "C30H45NO3", "INCHIAUX": "NEASINGRPFYKPZ-JUILWMOCSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014i-2910300000-fbabba9e3dd10bcb9d93"}, "peaks": [[52.038342, 1274603.75], [55.054939, 267823.5], [61.336121, 120179.4375], [62.227291, 117083.210938], [67.055054, 895348.5625], [69.070511, 176404.1875], [77.758751, 112460.570312], [79.054764, 522671.4375], [80.903381, 136864.515625], [81.070427, 2891126.5], [83.081917, 122977.703125], [83.086082, 765400.1875], [91.054764, 482141.34375], [92.548538, 326978.65625], [92.554863, 464200.3125], [93.070328, 1786986.75], [95.085922, 4295410.5], [97.101433, 355009.6875], [103.05455, 329406.53125], [105.070221, 1096828.75], [107.085716, 2438491.25], [109.101387, 2754013.75], [119.085632, 1545945.5], [120.080803, 10350347.0], [121.101257, 3203575.5], [123.117012, 1528507.625], [131.048965, 406604.125], [131.085205, 149481.765625], [131.403015, 125891.898438], [133.101013, 1661043.875], [135.106125, 207547.78125], [135.116592, 3761172.0], [137.132278, 610933.0625], [145.100754, 263218.875], [147.116577, 2036493.25], [149.059555, 203939.046875], [149.132294, 5587421.0], [149.144363, 255868.109375], [151.148132, 186098.625], [159.116867, 316965.71875], [161.132248, 3020809.25], [163.147675, 3019473.5], [166.07576, 206107.515625], [166.085922, 11756327.0], [168.997437, 145908.765625], [173.132843, 298777.875], [175.147766, 3956744.75], [177.163651, 1241208.625], [187.147141, 252453.734375], [189.163391, 3856953.5], [201.164001, 470401.34375], [203.178955, 2482671.75], [215.179031, 680854.0625], [217.195099, 302392.375], [229.194611, 696075.375], [259.241852, 744186.8125], [285.256866, 5155897.5], [285.288422, 293409.59375], [302.248169, 138067.28125], [422.340637, 270313.59375], [430.132935, 150755.671875], [468.346436, 24433522.0]], "ms2_explained_intensity": 0.748}, {"metadata": {"COMPOUND_NAME": "Phenylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "468.346000", "EXACTMASS": "467.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H45NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21-27,31-32H,9-18H2,1-3H3,(H,33,34)/t19?,21?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427162", "EXTRACTSCAN": "1776", "SCANS": "665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "665", "FORMULA": "C30H45NO3", "INCHIAUX": "NEASINGRPFYKPZ-JUILWMOCSA-N", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-014i-2910200000-869ca6f5007ad51e03ed"}, "peaks": [[52.035721, 100483.046875], [52.038349, 1134397.875], [52.385029, 72580.179688], [55.05497, 304189.21875], [58.476139, 58762.53125], [62.582218, 60018.121094], [65.229767, 65075.433594], [67.054993, 823916.6875], [69.070427, 281592.6875], [74.205597, 73835.78125], [76.306183, 69817.765625], [79.054909, 633220.5625], [80.339157, 66211.945312], [81.065613, 99808.6875], [81.070442, 3869485.5], [81.074409, 55635.90625], [81.075371, 75293.765625], [83.086014, 1062349.5], [91.054581, 489093.71875], [92.548462, 175794.921875], [92.554764, 292164.59375], [93.070267, 2288150.0], [95.079697, 96206.375], [95.085907, 4939848.5], [95.090591, 79118.523438], [95.092209, 132320.765625], [97.101669, 571946.625], [103.054382, 301603.6875], [105.070091, 1198307.25], [107.048973, 130419.929688], [107.078346, 105492.390625], [107.085716, 2942420.25], [109.101357, 3070822.0], [109.732513, 76924.671875], [119.077637, 135228.9375], [119.085617, 1582114.625], [120.080833, 11551026.0], [120.087677, 123434.148438], [121.101219, 3551912.25], [123.116859, 1872609.875], [131.048935, 491022.84375], [131.085098, 153509.640625], [133.101044, 1894146.0], [133.64444, 74271.492188], [135.106216, 149671.96875], [135.116638, 4212609.0], [135.127411, 101779.90625], [137.132111, 728890.125], [145.101028, 348025.90625], [147.116562, 2248675.75], [149.059677, 385186.78125], [149.132294, 6127720.5], [151.148026, 208303.234375], [159.116516, 268443.40625], [161.118591, 118610.1875], [161.132233, 2830429.5], [163.147842, 3020876.5], [166.085968, 11510264.0], [173.132477, 343803.40625], [175.136047, 79168.640625], [175.147766, 4300234.5], [175.163315, 171494.65625], [177.163559, 1141528.5], [187.147705, 312923.53125], [189.163422, 3486901.25], [201.16333, 416501.5625], [201.179321, 74494.234375], [203.159592, 104690.070312], [203.179077, 2535432.75], [205.053024, 70824.273438], [215.178619, 715139.0], [217.194778, 212448.421875], [229.19487, 829530.3125], [243.21077, 245910.53125], [259.241302, 697577.0625], [285.231628, 75039.507812], [285.256958, 4835930.5], [315.202606, 76221.835938], [422.341156, 312529.0], [468.346252, 21971664.0]], "ms2_explained_intensity": 0.7796}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.379000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427163", "EXTRACTSCAN": "1777", "SCANS": "666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "666", "INCHIAUX": "JGCMZPQLJGZLGF-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-4800900000-47f77bbee7ed63b768d8"}, "peaks": [[53.03928, 9317.251953], [53.041969, 85010.507812], [55.055, 10023.785156], [56.281181, 5846.897949], [60.056389, 47462.628906], [67.054832, 17878.025391], [69.070473, 7652.468262], [69.093613, 5362.081055], [70.065804, 284015.4375], [71.049698, 8470.43457], [72.077744, 9919.380859], [72.081444, 112453.429688], [79.054649, 13272.839844], [81.070412, 74679.5], [83.085838, 22899.222656], [87.729599, 5325.40625], [91.054527, 6431.660156], [92.474159, 5460.370605], [92.548538, 11154.073242], [92.554497, 13075.789062], [93.07045, 39394.929688], [95.080307, 9297.31543], [95.08593, 109473.820312], [97.076424, 49952.585938], [97.100868, 7400.206055], [98.060188, 15517.572266], [105.070129, 27541.873047], [107.085793, 51289.140625], [109.101288, 69011.578125], [112.087173, 160946.125], [114.102661, 292723.90625], [115.086441, 9108.808594], [116.070686, 248986.9375], [119.085342, 26734.601562], [121.101227, 76146.382812], [123.116737, 43474.660156], [130.089386, 4828.046875], [130.097382, 182469.078125], [133.100861, 32084.535156], [135.116669, 73031.554688], [137.13205, 8222.324219], [147.116577, 24813.878906], [149.132355, 88506.960938], [158.078583, 9434.134766], [158.092087, 331256.96875], [161.132172, 43312.484375], [163.147858, 65656.304688], [175.118591, 17414.505859], [175.147736, 80384.804688], [177.163406, 24754.871094], [177.791534, 6596.888184], [189.163025, 32618.220703], [199.739075, 6366.383301], [201.162308, 8824.148438], [203.178558, 40609.847656], [213.392242, 6493.382324], [215.17923, 7057.60791], [224.216827, 5950.140625], [229.194641, 10780.673828], [285.258087, 37164.839844], [320.294739, 6910.742188], [372.32309, 10794.102539], [374.340485, 145444.484375], [400.317566, 9751.954102], [417.34491, 12494.022461], [418.330566, 399329.65625], [431.372864, 23035.058594], [433.388123, 39159.304688], [459.369049, 33466.082031], [460.35144, 13562.621094], [471.211639, 6372.606934], [477.378662, 1654611.0], [477.52063, 9476.571289]], "ms2_explained_intensity": 0.6603}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.379000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427164", "EXTRACTSCAN": "1778", "SCANS": "667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "667", "INCHIAUX": "JGCMZPQLJGZLGF-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-3600900000-6b78eb4fab8c55299803"}, "peaks": [[51.270721, 66365.976562], [53.03931, 161807.15625], [53.041969, 797626.375], [60.056492, 330407.1875], [67.054771, 151195.21875], [70.065804, 1589134.5], [72.081482, 794390.625], [76.726967, 72873.445312], [79.054764, 95818.359375], [81.070633, 410449.40625], [83.085907, 129890.164062], [88.561462, 68831.984375], [91.054077, 86823.25], [92.553726, 337770.84375], [93.070183, 171294.875], [93.717903, 72938.1875], [95.085953, 680737.6875], [97.076279, 310725.6875], [98.059937, 137244.0], [105.070038, 127731.226562], [107.08567, 302416.28125], [109.101318, 343526.21875], [112.087173, 897382.0], [113.070747, 75270.53125], [114.102753, 1747774.0], [115.086411, 118728.6875], [116.07074, 1565871.25], [119.085403, 163476.28125], [119.342171, 81026.390625], [121.101341, 388474.03125], [123.11718, 179653.921875], [130.097382, 1232325.0], [133.101257, 206227.0625], [135.116791, 471997.28125], [147.116425, 362030.375], [149.132156, 643164.25], [158.092117, 2441284.0], [161.132217, 275629.4375], [163.147705, 374033.03125], [175.118668, 226886.703125], [175.147873, 420969.65625], [177.163818, 139196.6875], [182.034409, 66253.25], [189.163712, 376528.75], [203.179703, 209977.453125], [215.179169, 69198.867188], [235.068604, 77304.648438], [264.959778, 84734.664062], [270.962738, 77248.710938], [285.257996, 354920.21875], [374.340881, 879996.875], [418.33075, 2908159.0], [431.373688, 281809.4375], [433.389069, 266589.53125], [459.367767, 210949.109375], [477.378784, 15028800.0]], "ms2_explained_intensity": 0.5783}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "477.379000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427165", "EXTRACTSCAN": "1779", "SCANS": "668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "668", "INCHIAUX": "JGCMZPQLJGZLGF-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-3800900000-c5cbc041fb8e52cfb6f4"}, "peaks": [[53.041931, 646309.4375], [54.25507, 47093.058594], [60.056141, 221990.390625], [67.054863, 122391.0625], [70.062134, 96188.0], [70.065804, 1690459.25], [71.049507, 58145.070312], [72.07782, 71856.328125], [72.081444, 775414.75], [77.718033, 55457.96875], [81.070557, 390096.59375], [83.085938, 140913.40625], [92.551964, 425054.09375], [93.070198, 235207.765625], [95.08593, 537361.1875], [97.076134, 326231.125], [98.059891, 68282.648438], [105.070053, 131364.859375], [107.085693, 449198.125], [108.032303, 64135.363281], [109.101387, 457909.84375], [112.086967, 1067491.5], [114.102753, 1838024.25], [115.086456, 99940.90625], [116.06282, 95006.5], [116.070763, 1746656.25], [119.085312, 241323.765625], [121.101173, 481997.75], [123.116791, 210809.515625], [123.901283, 64670.371094], [130.097412, 1019736.4375], [133.068893, 74862.476562], [133.100723, 182219.03125], [135.116684, 444270.09375], [145.101028, 80606.65625], [147.116638, 189613.8125], [149.131897, 526347.5], [158.092102, 2140371.5], [158.105453, 67692.382812], [159.115692, 63601.992188], [161.131927, 287325.6875], [163.147751, 335024.59375], [175.118683, 267681.375], [175.134262, 98240.0], [175.147537, 563995.5], [177.163345, 136957.375], [189.163666, 283455.65625], [189.872467, 55462.621094], [203.178665, 207031.828125], [285.256744, 324048.84375], [362.579285, 61406.316406], [374.340393, 732286.25], [414.345581, 72917.617188], [417.34787, 96003.414062], [418.272308, 79495.117188], [418.330414, 1907862.0], [426.459412, 75584.984375], [431.374939, 241568.84375], [433.388489, 282117.96875], [459.368469, 176788.171875], [477.378662, 11993713.0]], "ms2_explained_intensity": 0.6196}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "499.360000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427166", "EXTRACTSCAN": "1780", "SCANS": "669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "669", "INCHIAUX": "JGCMZPQLJGZLGF-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-0400900000-a8a0bc22419b1edb0e24"}, "peaks": [[81.070343, 11766.737305], [81.372841, 4797.596191], [92.551453, 31701.009766], [95.085854, 19046.806641], [107.085823, 8119.399902], [109.101219, 11747.236328], [119.085442, 6459.729004], [121.101196, 12137.664062], [123.597557, 6047.463867], [135.116592, 17250.105469], [136.382126, 5539.148926], [138.052444, 15973.15918], [149.132721, 8783.736328], [154.049759, 14807.630859], [161.13205, 5996.585449], [162.06369, 71062.429688], [163.14772, 13110.038086], [178.127274, 23212.279297], [179.089722, 6244.102051], [180.075485, 72894.742188], [189.163406, 12128.042969], [195.001373, 6102.53125], [203.179199, 11331.922852], [204.141998, 9206.605469], [217.194412, 11138.003906], [232.173523, 6597.056641], [283.505554, 5232.000977], [328.267944, 43337.308594], [372.331421, 6034.997559], [394.307404, 6152.73291], [436.363403, 6920.05127], [439.327271, 58151.394531], [440.313049, 60344.636719], [458.297577, 35515.433594], [481.349701, 62255.660156], [499.360107, 420547.65625], [534.060669, 5905.803711], [719.167786, 8884.030273], [770.060181, 6028.832031], [940.385071, 6108.160645]], "ms2_explained_intensity": 0.4897}, {"metadata": {"COMPOUND_NAME": "Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "499.356000", "EXACTMASS": "476.373", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427167", "EXTRACTSCAN": "1781", "SCANS": "670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "670", "INCHIAUX": "JGCMZPQLJGZLGF-ACWUKUIQSA-N", "FORMULA": "C27H48N4O3", "SELFIES": "[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0002-3700900000-0e087f778870dbfc625f"}, "peaks": [[52.130501, 4378.782715], [55.483921, 4417.591309], [66.851967, 4870.753906], [70.931053, 5217.775879], [74.695862, 5012.112793], [81.070381, 9722.512695], [92.548332, 8492.323242], [92.554657, 20243.076172], [93.070053, 8686.463867], [94.138496, 4596.067383], [95.085922, 13227.591797], [105.07019, 5010.696777], [107.085899, 11550.125977], [109.101562, 12549.941406], [121.10067, 8267.193359], [123.117393, 6593.807129], [135.116486, 15790.28125], [138.052292, 10445.740234], [147.116623, 11691.776367], [149.132416, 5995.509766], [154.049713, 11865.954102], [161.131439, 9622.027344], [162.064468, 39524.464844], [163.147873, 6190.924805], [170.811676, 5208.219238], [175.148026, 9691.051758], [180.062027, 7507.057129], [180.074005, 27118.583984], [189.163773, 9319.770508], [285.256317, 14830.598633], [343.712463, 5314.738281], [399.2724, 6955.320312], [439.327026, 11536.395508], [440.313812, 23035.775391], [458.303619, 10473.18457], [481.350922, 32166.466797], [499.357666, 164397.515625], [520.0224, 6698.838867]], "ms2_explained_intensity": 0.5869}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31(25(29)30)14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427168", "EXTRACTSCAN": "1782", "SCANS": "671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "671", "INCHIAUX": "XYWPBXSLMSIUMJ-MGPLTCFISA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-2910700000-51ab9ac7c42a46460951"}, "peaks": [[70.065842, 32105.958984], [72.081573, 8924.868164], [79.054749, 5293.764648], [81.070427, 30581.681641], [85.08297, 4714.068848], [88.0149, 4922.872559], [92.552818, 36832.382812], [93.070213, 5440.683105], [105.070061, 5696.417969], [107.085716, 8772.21582], [112.08696, 13900.355469], [114.102913, 33480.011719], [116.070686, 34002.945312], [123.11602, 4680.201172], [130.097366, 21808.478516], [133.100525, 10164.994141], [145.101669, 8860.80957], [147.116989, 12383.425781], [158.092056, 50443.257812], [159.116409, 9244.588867], [161.131805, 9172.754883], [163.147583, 6289.266113], [173.132645, 7716.151367], [175.118561, 140518.453125], [187.147461, 11069.460938], [201.163452, 10374.428711], [254.771591, 5869.403809], [283.240173, 32871.859375], [301.25174, 7575.544922], [372.325317, 13818.150391], [416.313385, 26792.322266], [457.351135, 31695.519531], [475.363037, 272587.625], [541.833679, 6150.005371], [698.494629, 5757.453125], [719.154724, 7769.07666]], "ms2_explained_intensity": 0.5942}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31(25(29)30)14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427169", "EXTRACTSCAN": "1783", "SCANS": "672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "672", "INCHIAUX": "XYWPBXSLMSIUMJ-MGPLTCFISA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-2910500000-6887af56c8e0e47ae335"}, "peaks": [[52.818039, 32142.929688], [58.244942, 4357.888672], [60.056252, 15012.15625], [67.054802, 5087.495605], [67.432213, 4698.324219], [70.065804, 86355.296875], [71.049751, 5568.512695], [72.081528, 36060.410156], [81.070374, 19225.148438], [91.054489, 11569.959961], [91.357773, 4383.141602], [92.553009, 21401.828125], [93.07016, 16333.424805], [95.085739, 22949.558594], [97.076363, 22017.800781], [98.060249, 6108.883301], [101.081093, 5408.01123], [105.070091, 21735.570312], [107.085632, 20268.628906], [109.101357, 19124.925781], [112.087158, 74415.4375], [114.102669, 159351.625], [116.07058, 88894.453125], [116.529617, 5369.04834], [117.069641, 5952.924805], [119.085487, 24279.623047], [121.101334, 14266.37793], [123.117538, 7738.349609], [130.097412, 70166.820312], [131.085342, 25038.927734], [133.100845, 35368.828125], [135.116425, 10647.732422], [143.085419, 8034.713379], [145.101089, 20874.300781], [147.11644, 36033.773438], [149.13176, 7312.957031], [149.457626, 6428.01416], [158.092072, 171023.578125], [159.116501, 40423.472656], [161.132065, 18597.201172], [163.147842, 11729.396484], [171.116974, 6782.314941], [173.131836, 34684.183594], [175.118515, 66856.992188], [175.147095, 11513.789062], [185.132355, 14175.041992], [187.148254, 11278.196289], [199.148117, 10136.371094], [200.154297, 7009.409668], [201.164612, 8827.055664], [215.178665, 7301.272461], [227.17897, 32946.878906], [247.446793, 6930.371582], [271.794403, 5994.239746], [283.240997, 52302.164062], [372.325897, 13800.428711], [373.912231, 6469.35791], [416.266205, 6212.492188], [416.313721, 33885.808594], [429.358521, 13199.0625], [429.532257, 6318.576172], [431.37439, 26014.470703], [453.838776, 5922.97998], [457.352783, 19806.666016], [470.800415, 6102.00293], [475.363007, 589037.875]], "ms2_explained_intensity": 0.6576}, {"metadata": {"COMPOUND_NAME": "Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "475.363000", "EXACTMASS": "474.357", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31(25(29)30)14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427170", "EXTRACTSCAN": "1784", "SCANS": "673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "673", "INCHIAUX": "XYWPBXSLMSIUMJ-MGPLTCFISA-N", "FORMULA": "C27H46N4O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-004i-2900500000-04b49bea1296498a6e75"}, "peaks": [[52.815311, 17446.425781], [52.818001, 158009.484375], [60.056259, 68984.140625], [64.675323, 14290.111328], [70.06208, 27011.443359], [70.065788, 435028.0625], [71.865143, 17574.492188], [72.081459, 165862.359375], [79.054642, 26813.367188], [81.070396, 154142.515625], [87.079399, 15429.026367], [91.054466, 40699.664062], [92.547943, 29573.072266], [92.554283, 44843.710938], [93.070107, 62033.40625], [95.085808, 103675.65625], [97.076378, 96734.671875], [98.05999, 26576.535156], [103.551239, 15324.158203], [105.070084, 102258.15625], [107.085518, 108200.039062], [109.101402, 70826.585938], [110.49157, 14977.386719], [112.087029, 345699.53125], [113.071159, 18423.720703], [114.102707, 747713.4375], [116.062691, 35142.457031], [116.07061, 465926.84375], [116.078796, 24452.291016], [117.070221, 30500.970703], [119.085518, 112405.351562], [121.101097, 85355.101562], [123.117462, 26864.439453], [129.070068, 21584.707031], [130.09729, 315935.5625], [131.085358, 93021.179688], [133.100876, 129062.21875], [135.116501, 47565.351562], [140.081909, 18344.017578], [143.085358, 26693.935547], [145.100723, 83636.828125], [147.116516, 168783.578125], [149.132233, 69250.554688], [157.100754, 46536.984375], [158.078552, 24645.232422], [158.092102, 851275.8125], [158.105576, 24240.423828], [159.116638, 148206.546875], [161.132126, 75517.265625], [163.148087, 51259.265625], [171.116394, 27898.791016], [173.131912, 141789.65625], [175.118576, 481262.1875], [175.147736, 54227.046875], [184.068527, 16096.297852], [185.132599, 44296.058594], [186.14183, 16770.800781], [187.147842, 64272.011719], [189.163284, 20604.546875], [199.147812, 35981.183594], [201.163849, 41073.480469], [213.163406, 66452.125], [215.179779, 29493.142578], [227.179031, 84220.515625], [283.241394, 216529.203125], [294.433533, 18097.476562], [320.910217, 16711.339844], [349.460144, 16836.349609], [372.324371, 82034.28125], [387.829346, 17137.955078], [398.303406, 20110.914062], [410.664276, 18797.222656], [415.327942, 20770.123047], [416.314728, 246517.46875], [429.356964, 52755.308594], [431.372559, 99743.054688], [457.350677, 71373.257812], [458.335815, 16395.855469], [475.363068, 2974839.25]], "ms2_explained_intensity": 0.6784}, {"metadata": {"COMPOUND_NAME": "Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.325000", "EXACTMASS": "481.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO4/c1-18(32)24-10-11-25-23-9-6-20-17-21(12-14-29(20,2)26(23)13-15-30(24,25)3)31-27(28(34)35)16-19-4-7-22(33)8-5-19/h4-5,7-8,20-21,23-27,31,33H,6,9-17H2,1-3H3,(H,34,35)/t20?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427171", "EXTRACTSCAN": "1785", "SCANS": "674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "674", "INCHIAUX": "LRRPALYZXDXCQT-BPRKKWCRSA-N", "FORMULA": "C30H43NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-001i-1900500000-10e9d594c6f66ded9ee3"}, "peaks": [[79.054817, 7070.591797], [81.070198, 23406.671875], [91.05452, 9105.433594], [92.547798, 10739.083984], [92.554222, 17053.902344], [93.069908, 8485.165039], [95.085777, 24625.550781], [105.07003, 21728.75], [107.085403, 22434.550781], [109.101227, 16555.371094], [119.085503, 14423.553711], [120.080872, 62710.320312], [121.101044, 22209.390625], [123.116249, 12642.134766], [131.085663, 9417.298828], [133.100876, 22513.886719], [133.804764, 4910.954102], [135.116608, 23723.408203], [138.659042, 4881.947266], [145.100937, 23359.109375], [147.116364, 25569.363281], [149.132034, 18937.892578], [150.054703, 12667.287109], [157.803909, 5792.310059], [159.116333, 24473.236328], [161.132111, 20622.546875], [161.353363, 5149.250977], [163.147507, 13971.057617], [168.065186, 22545.59375], [172.124268, 6324.099121], [173.13266, 11630.941406], [175.147461, 21155.458984], [177.163635, 12053.027344], [180.064972, 10492.758789], [180.101486, 59435.40625], [185.132812, 6822.04248], [187.147308, 13969.737305], [189.163467, 15817.450195], [203.179565, 12293.49707], [213.162964, 11668.844727], [227.177719, 5931.49707], [285.256409, 12905.671875], [297.256317, 17647.292969], [345.149597, 5784.079102], [376.016235, 6526.260254], [396.873047, 5750.411621], [464.2771, 14990.693359], [482.320282, 159231.625], [482.364197, 142847.359375]], "ms2_explained_intensity": 0.6654}, {"metadata": {"COMPOUND_NAME": "Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.325000", "EXACTMASS": "481.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO4/c1-18(32)24-10-11-25-23-9-6-20-17-21(12-14-29(20,2)26(23)13-15-30(24,25)3)31-27(28(34)35)16-19-4-7-22(33)8-5-19/h4-5,7-8,20-21,23-27,31,33H,6,9-17H2,1-3H3,(H,34,35)/t20?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:3381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427172", "EXTRACTSCAN": "1786", "SCANS": "675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "675", "INCHIAUX": "LRRPALYZXDXCQT-BPRKKWCRSA-N", "FORMULA": "C30H43NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-001j-1930200000-f6344681667eda60213e"}, "peaks": [[53.591599, 102077.328125], [55.054958, 25262.492188], [57.07066, 17388.054688], [61.479469, 11205.398438], [62.323849, 10510.982422], [63.200779, 11898.678711], [63.6712, 13033.494141], [64.807243, 10924.425781], [67.054817, 53780.257812], [69.070427, 52405.597656], [76.901657, 12512.564453], [79.054802, 83650.570312], [81.070419, 241697.609375], [83.085983, 55594.34375], [91.054497, 124277.75], [92.55101, 58302.734375], [93.070251, 156408.171875], [95.080383, 19928.648438], [95.08593, 260125.0], [97.101486, 28279.681641], [101.659782, 12956.426758], [105.070084, 337503.4375], [107.078346, 12195.298828], [107.085732, 313688.96875], [109.064911, 20322.257812], [109.101379, 176022.375], [111.080093, 15211.204102], [111.116966, 25936.330078], [117.070061, 119599.265625], [118.416107, 11875.245117], [119.085587, 252024.890625], [121.101173, 143613.09375], [123.080589, 19702.96875], [123.11676, 207737.046875], [129.069962, 55127.941406], [131.085388, 338638.71875], [133.100922, 418328.25], [133.110992, 21933.541016], [135.116653, 172744.46875], [135.881622, 13250.397461], [136.039001, 154825.90625], [137.096024, 70998.695312], [137.132263, 58468.589844], [143.085327, 121144.789062], [144.092743, 22049.693359], [145.100876, 296312.34375], [147.116531, 572068.75], [149.132217, 76086.9375], [151.111465, 38526.945312], [151.147812, 21721.910156], [154.049713, 242110.46875], [155.755753, 12261.168945], [157.100861, 184030.109375], [158.108322, 14559.979492], [158.262939, 12193.236328], [159.103378, 18442.302734], [159.116486, 429399.875], [159.128937, 25484.560547], [161.132172, 325206.3125], [163.147446, 89714.351562], [165.163437, 12424.46875], [166.050171, 35255.238281], [167.053207, 28627.001953], [171.11644, 108511.875], [172.124039, 20512.167969], [173.132278, 277587.0625], [175.147308, 88076.703125], [175.17189, 13732.882812], [177.163223, 54890.628906], [182.016693, 13502.099609], [185.131882, 123453.945312], [187.147537, 292279.28125], [189.16333, 83269.28125], [191.17955, 21427.699219], [191.40947, 13441.737305], [199.147598, 185278.296875], [200.155136, 78815.65625], [200.613098, 13847.240234], [201.163284, 167940.3125], [203.179855, 36270.910156], [213.163269, 331601.15625], [214.172394, 17443.802734], [215.17897, 206838.65625], [217.193848, 29675.958984], [227.178848, 218071.0], [229.19519, 36851.394531], [241.194458, 84587.070312], [249.802444, 13693.123047], [254.202042, 24882.435547], [255.210281, 58900.972656], [269.226044, 27663.486328], [271.24173, 163063.234375], [297.256927, 887850.25], [329.28479, 19559.447266], [345.179504, 13054.589844], [450.297577, 100192.828125], [464.312439, 22508.875], [482.325256, 2000204.125]], "ms2_explained_intensity": 0.8047}, {"metadata": {"COMPOUND_NAME": "Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.325000", "EXACTMASS": "481.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO4/c1-18(32)24-10-11-25-23-9-6-20-17-21(12-14-29(20,2)26(23)13-15-30(24,25)3)31-27(28(34)35)16-19-4-7-22(33)8-5-19/h4-5,7-8,20-21,23-27,31,33H,6,9-17H2,1-3H3,(H,34,35)/t20?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427173", "EXTRACTSCAN": "1787", "SCANS": "676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "676", "INCHIAUX": "LRRPALYZXDXCQT-BPRKKWCRSA-N", "FORMULA": "C30H43NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-001i-1920000000-5847c679d57073e943a6"}, "peaks": [[53.591461, 4787.28418], [63.396839, 5000.175781], [64.25502, 4728.027832], [66.604202, 5163.20752], [67.054787, 5876.259766], [76.38504, 4400.933105], [81.070473, 33383.007812], [91.054489, 12245.050781], [92.548119, 13636.966797], [92.554459, 18602.3125], [93.070129, 16940.833984], [95.086121, 29619.345703], [105.070061, 30653.025391], [107.085907, 27141.277344], [109.101311, 21380.730469], [117.070099, 11435.962891], [119.049133, 12688.289062], [119.085632, 35337.148438], [121.101593, 27501.177734], [123.043991, 12037.323242], [123.116707, 9058.842773], [131.085373, 16986.800781], [133.1008, 48953.117188], [135.11673, 12270.926758], [136.075699, 38956.214844], [143.085602, 8291.015625], [145.101074, 31880.527344], [147.044189, 9641.883789], [147.116486, 57954.949219], [149.131882, 25598.097656], [157.101074, 8661.378906], [159.116699, 61074.175781], [161.132141, 42658.324219], [163.148117, 27746.470703], [165.054138, 42159.164062], [171.11673, 13483.582031], [173.132004, 57262.773438], [175.147415, 28068.962891], [182.080933, 94110.375], [185.132202, 14185.22168], [187.147537, 29834.648438], [189.1633, 7781.290527], [199.147644, 16145.081055], [200.156387, 8122.29834], [201.162476, 9181.292969], [202.980087, 5381.483887], [203.179138, 8161.018555], [213.163147, 37239.015625], [215.179428, 5181.07666], [227.178421, 16809.996094], [241.196014, 7714.543945], [283.24118, 135667.9375], [482.325684, 94257.460938]], "ms2_explained_intensity": 0.8856}, {"metadata": {"COMPOUND_NAME": "Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.329000", "EXACTMASS": "481.319", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H43NO4/c1-18(32)24-10-11-25-23-9-6-20-17-21(12-14-29(20,2)26(23)13-15-30(24,25)3)31-27(28(34)35)16-19-4-7-22(33)8-5-19/h4-5,7-8,20-21,23-27,31,33H,6,9-17H2,1-3H3,(H,34,35)/t20?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427174", "EXTRACTSCAN": "1788", "SCANS": "677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "677", "INCHIAUX": "LRRPALYZXDXCQT-BPRKKWCRSA-N", "FORMULA": "C30H43NO4", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-03di-2910400000-c17e88fcf3b393b8630d"}, "peaks": [[51.590672, 13346.492188], [54.943779, 3761.938721], [55.20665, 4075.746826], [58.358768, 5330.910156], [58.482479, 5199.439453], [81.070503, 38654.117188], [84.235733, 5286.102539], [88.021988, 14442.830078], [91.05442, 8593.352539], [92.548714, 14744.921875], [92.55497, 14858.179688], [93.07016, 12110.546875], [95.085777, 15420.290039], [102.037453, 50342.714844], [102.054832, 13176.543945], [105.070137, 13753.086914], [107.085503, 20048.453125], [109.101471, 13013.185547], [119.085747, 13642.576172], [121.101067, 13028.966797], [130.03215, 8901.048828], [133.101105, 11198.232422], [134.062958, 7470.064941], [135.116333, 12512.735352], [136.075943, 4894.351562], [144.047379, 8344.016602], [145.100861, 11239.330078], [147.116669, 19899.238281], [148.042572, 61647.28125], [149.132599, 16392.966797], [150.057465, 8782.367188], [159.116486, 11925.085938], [159.541428, 4947.800781], [161.131897, 31969.013672], [162.058121, 76644.375], [163.148331, 9605.570312], [165.054886, 5214.84375], [173.131577, 9032.414062], [175.148087, 10844.472656], [182.080887, 9915.332031], [187.147644, 9402.152344], [188.069687, 6863.474609], [188.157974, 6219.194336], [189.163376, 10685.467773], [190.090103, 7399.02832], [199.149078, 4988.284668], [201.162537, 6323.183105], [203.179092, 6273.962402], [215.180222, 5734.156738], [283.240997, 45075.824219], [297.259369, 7960.962891], [309.829193, 6398.541504], [325.845062, 5598.44873], [441.315582, 43454.117188], [464.322205, 215190.6875], [464.41748, 6756.507812], [482.284241, 10952.416016]], "ms2_explained_intensity": 0.4131}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.344000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427175", "EXTRACTSCAN": "1789", "SCANS": "678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "678", "INCHIAUX": "BSHUXUOPEHGJIH-GSWLEZAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-1930800000-99fdf8774175e5eb8c40"}, "peaks": [[63.39854, 10183.176758], [67.054962, 52247.117188], [69.070557, 67504.148438], [70.065727, 13818.716797], [79.054771, 56264.714844], [81.066147, 24796.78125], [81.07048, 265973.28125], [83.086121, 39266.929688], [86.096901, 87675.445312], [90.037613, 93761.421875], [91.05455, 89445.34375], [92.549103, 60751.390625], [92.555412, 22396.048828], [93.07032, 182432.671875], [95.085907, 263578.53125], [97.10154, 38313.878906], [104.053108, 269679.84375], [105.070137, 247317.5], [107.085732, 294892.59375], [108.07148, 30390.875], [109.065247, 13748.762695], [109.101318, 192241.203125], [111.897598, 12551.15918], [112.257629, 11942.866211], [117.069832, 79332.265625], [118.03196, 77538.617188], [118.622871, 11758.900391], [119.085609, 256896.28125], [119.093399, 20840.132812], [121.101212, 335798.1875], [123.116722, 147168.734375], [125.380257, 11195.004883], [129.070099, 33557.210938], [130.086273, 45049.542969], [131.085205, 214638.296875], [131.093857, 18971.736328], [132.101852, 199768.265625], [133.100952, 475753.46875], [135.116577, 217126.90625], [136.039078, 34618.742188], [137.13237, 58063.914062], [143.085052, 67315.0625], [144.092941, 20084.169922], [145.101044, 300377.90625], [147.116547, 560841.9375], [147.128433, 26559.667969], [149.09613, 39312.90625], [149.132416, 164631.984375], [151.111923, 38379.59375], [151.148422, 25712.181641], [157.101074, 130668.96875], [158.107559, 13580.868164], [159.116577, 571943.3125], [161.132156, 318717.125], [163.147781, 157689.15625], [165.163528, 22397.207031], [171.116592, 119269.382812], [173.132156, 377561.3125], [175.14798, 160112.234375], [177.163651, 115968.40625], [185.132156, 153768.5625], [186.140244, 19860.574219], [187.147751, 345549.5625], [189.163025, 106668.320312], [191.179291, 43746.5625], [199.147934, 197378.03125], [199.164719, 19271.789062], [200.155716, 65946.320312], [201.163666, 155410.640625], [203.178879, 94538.828125], [206.367767, 11849.943359], [213.163208, 337174.9375], [215.178879, 183755.953125], [217.195465, 45960.671875], [227.179108, 245821.109375], [229.195953, 18121.509766], [231.17511, 14539.313477], [241.194641, 87432.085938], [253.061523, 14544.599609], [254.202713, 31341.439453], [255.211014, 57107.851562], [257.225708, 26320.474609], [271.242035, 29596.988281], [283.241394, 569511.75], [283.274231, 19239.46875], [297.206512, 18716.287109], [297.256989, 586029.6875], [301.251862, 49353.253906], [315.079895, 27039.033203], [315.269684, 22149.40625], [372.855865, 14668.205078], [382.846191, 12677.381836], [404.216614, 17267.962891], [404.24234, 24196.382812], [404.297211, 773177.25], [432.172546, 42703.21875], [432.292816, 4930312.5], [432.346893, 890593.0625], [432.433563, 14534.383789], [475.233093, 13791.224609], [507.082275, 15814.801758], [574.887634, 16816.720703], [719.241272, 16145.171875], [751.256409, 13493.487305]], "ms2_explained_intensity": 0.5861}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427176", "EXTRACTSCAN": "1790", "SCANS": "679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "679", "INCHIAUX": "BSHUXUOPEHGJIH-GSWLEZAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2300900000-a0ce74a7c5322758b467"}, "peaks": [[52.479012, 95264.875], [59.049992, 3964711.5], [62.16362, 75376.507812], [65.380409, 95300.296875], [67.054817, 162062.734375], [70.062073, 165835.171875], [70.065819, 2775080.0], [71.105873, 106095.65625], [79.054733, 93284.890625], [81.070488, 520588.125], [83.086166, 138019.203125], [84.811897, 94612.0625], [85.911163, 99487.109375], [89.626343, 80080.179688], [89.714157, 85166.046875], [92.55088, 602273.75], [93.070198, 349636.96875], [94.789467, 106710.53125], [95.085869, 694541.6875], [105.070107, 271745.5625], [107.085716, 386513.375], [108.08445, 95308.859375], [109.101387, 396886.40625], [114.372093, 94700.351562], [116.070717, 6558548.5], [117.170517, 114883.796875], [119.085693, 219731.5], [121.101112, 534201.0625], [123.116783, 286696.40625], [133.100983, 258733.1875], [135.11705, 531756.8125], [137.131973, 149041.515625], [147.116867, 295885.03125], [149.132202, 708077.1875], [161.132431, 407540.625], [163.147842, 451982.59375], [175.147873, 883655.625], [189.164124, 520040.53125], [203.178833, 243705.515625], [214.071091, 115867.257812], [229.194702, 123166.445312], [237.432816, 101881.445312], [285.257263, 397384.34375], [386.340302, 286761.625], [400.320679, 400382.8125], [432.346313, 32151216.0]], "ms2_explained_intensity": 0.3324}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427177", "EXTRACTSCAN": "1791", "SCANS": "680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "680", "INCHIAUX": "BSHUXUOPEHGJIH-GSWLEZAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2300900000-95201499baff281de89c"}, "peaks": [[50.11515, 11301.37207], [51.051708, 12594.71582], [55.402809, 12034.592773], [58.416161, 13627.516602], [59.049961, 610803.25], [61.649979, 11827.90625], [67.05513, 17497.628906], [70.065811, 582869.9375], [81.07029, 64353.757812], [87.87748, 15805.193359], [92.549507, 58756.796875], [92.569504, 14780.22168], [93.070122, 48047.085938], [95.085922, 102137.945312], [97.167084, 13100.483398], [105.070229, 34820.597656], [107.085709, 72241.601562], [108.084587, 22214.609375], [109.101334, 60939.449219], [116.070702, 1453973.625], [116.082573, 22566.921875], [119.085442, 42725.175781], [121.100937, 77262.507812], [123.116653, 38464.945312], [133.101135, 52151.742188], [134.806412, 17056.949219], [135.11673, 64802.164062], [147.116577, 47512.050781], [149.132355, 83944.5625], [161.132172, 68591.546875], [163.147476, 36456.242188], [175.147888, 126490.914062], [177.163986, 29039.179688], [184.134689, 13293.670898], [189.163696, 65169.636719], [196.316589, 15224.692383], [203.179199, 45145.085938], [229.19635, 19071.554688], [235.06192, 15969.912109], [285.25708, 110949.953125], [386.340637, 28401.539062], [432.346222, 5546207.0], [432.468628, 46901.644531]], "ms2_explained_intensity": 0.346}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "454.327000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427178", "EXTRACTSCAN": "1792", "SCANS": "681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "681", "INCHIAUX": "BSHUXUOPEHGJIH-GSWLEZAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0f89-1940100000-adf9035d5950f84ac862"}, "peaks": [[63.32024, 8663.989258], [67.054787, 41653.410156], [69.070633, 17319.144531], [73.43605, 7978.368652], [79.054688, 62177.9375], [81.065598, 10369.908203], [81.070389, 326252.78125], [83.085899, 38111.28125], [91.05468, 84399.773438], [92.548897, 27170.902344], [93.070213, 159608.625], [95.080322, 17995.507812], [95.085938, 240491.296875], [97.064392, 10321.973633], [97.101418, 37635.667969], [105.070122, 255614.078125], [107.085693, 237418.53125], [109.094437, 12418.820312], [109.101387, 225609.671875], [111.116882, 10862.635742], [116.989067, 12147.405273], [117.070099, 55324.335938], [119.085579, 279507.15625], [121.101181, 367145.96875], [123.116783, 92621.398438], [129.06955, 33042.945312], [131.085327, 199565.75], [133.100967, 492030.4375], [133.11113, 20895.253906], [135.116547, 214162.390625], [136.039078, 108532.460938], [137.095718, 24136.527344], [137.13208, 52095.0625], [138.052322, 40649.957031], [143.08551, 62834.292969], [144.093063, 21415.664062], [145.10083, 241672.765625], [145.837753, 10203.125977], [147.116531, 531711.75], [147.128403, 25412.240234], [149.095734, 34126.679688], [149.132187, 391805.1875], [149.144135, 14787.569336], [151.111221, 108902.984375], [151.147903, 35209.953125], [152.03389, 30475.0], [154.036957, 17376.773438], [154.04953, 345936.09375], [154.059616, 7042.668457], [157.100891, 93545.03125], [159.103165, 25619.972656], [159.116531, 607100.5], [159.126541, 11622.958008], [161.09581, 15036.217773], [161.118576, 18762.900391], [161.132065, 416794.4375], [163.111282, 11596.196289], [163.147736, 303400.65625], [165.126953, 14066.575195], [165.163269, 47315.84375], [171.116104, 66069.84375], [173.132034, 500614.78125], [173.14711, 24150.498047], [175.14769, 242283.96875], [177.127014, 24889.302734], [177.163345, 67383.367188], [180.065323, 55176.527344], [183.117279, 11987.724609], [185.131882, 144491.890625], [186.13974, 20702.052734], [187.147659, 328207.4375], [189.162811, 123803.992188], [199.147842, 142372.0], [200.155991, 50677.84375], [201.163727, 171664.609375], [203.178955, 145275.546875], [213.16333, 304134.59375], [214.169769, 17348.179688], [215.178604, 108909.203125], [217.19429, 31185.40625], [227.178741, 231263.0625], [228.186462, 12727.355469], [229.19545, 18464.175781], [239.17749, 12615.286133], [241.194214, 54940.507812], [243.210205, 15026.079102], [254.201218, 23097.427734], [255.209305, 38639.863281], [257.225922, 28415.800781], [273.258575, 16040.331055], [283.241272, 2410901.25], [283.306213, 17479.441406], [285.257385, 67253.867188], [301.252075, 153681.140625], [329.100464, 10704.850586], [386.344086, 11412.481445], [408.323883, 37300.476562], [454.335876, 1143987.875], [718.122559, 14349.033203]], "ms2_explained_intensity": 0.901}, {"metadata": {"COMPOUND_NAME": "Isoleucine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "449.371000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427179", "EXTRACTSCAN": "1793", "SCANS": "682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "682", "INCHIAUX": "BSHUXUOPEHGJIH-GSWLEZAISA-N", "FORMULA": "C27H45NO3", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-1900700000-6518957cb58ee6423717"}, "peaks": [[62.36927, 5821.252441], [64.599869, 5060.464844], [67.055061, 30942.208984], [68.801132, 5196.960938], [69.070473, 7394.668945], [70.06572, 25917.544922], [78.35463, 5214.738281], [79.054848, 22722.875], [81.070419, 121824.179688], [82.827919, 6176.329102], [83.086052, 32906.796875], [84.044907, 180890.65625], [84.049637, 13072.057617], [84.08123, 9815.374023], [87.055733, 16438.304688], [88.039787, 16600.556641], [91.054657, 13670.338867], [92.210892, 5556.152832], [92.552002, 26517.802734], [93.070236, 78208.6875], [95.049217, 6484.755859], [95.079681, 7018.088379], [95.085876, 169205.609375], [97.101631, 15265.538086], [101.071327, 46081.382812], [102.055161, 84108.648438], [105.070091, 47626.011719], [107.085693, 104815.796875], [109.10141, 117644.125], [115.086639, 46664.171875], [116.07061, 40082.765625], [119.085564, 53731.746094], [121.101227, 135977.828125], [123.11676, 96057.15625], [130.049744, 995171.625], [130.086151, 10586.858398], [131.084946, 8621.011719], [133.101181, 74388.351562], [135.116608, 167528.953125], [135.127197, 7860.144531], [137.131546, 34407.03125], [145.100891, 9237.639648], [147.076141, 759282.1875], [147.116333, 101147.921875], [148.060654, 8527.776367], [149.132263, 225709.875], [149.144379, 10453.900391], [151.147369, 10607.332031], [159.116623, 19194.859375], [161.132187, 123737.664062], [163.147781, 133031.234375], [166.934677, 6965.394531], [168.300095, 7587.657715], [170.568756, 5799.428711], [175.133286, 12057.775391], [175.147812, 189778.40625], [175.163116, 11356.706055], [177.162903, 57066.011719], [187.147873, 12820.530273], [189.163391, 159666.765625], [201.163208, 21564.056641], [203.17897, 106295.046875], [215.17868, 29797.064453], [218.378128, 7761.240723], [229.19426, 31263.328125], [243.208633, 9741.44043], [259.241241, 25201.505859], [283.240997, 14621.152344], [285.256989, 189484.765625], [378.511078, 6514.321777], [390.297485, 47516.882812], [403.331848, 29120.132812], [408.75769, 6604.432617], [431.278534, 15086.458984], [431.361633, 43033.265625], [432.348663, 54755.851562], [449.334717, 3096699.25], [449.501373, 12184.036133], [450.303711, 6754.020996], [516.667175, 6793.784668], [717.980042, 8142.969238], [732.037231, 9376.410156], [732.176819, 6765.776855], [823.691528, 7666.45166]], "ms2_explained_intensity": 0.6074}, {"metadata": {"COMPOUND_NAME": "Glycine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.299000", "EXACTMASS": "377.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H39NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24-25H,4-13H2,1-3H3,(H,26,27)/t14?,15?,16-,17+,18-,19+,20+,22+,23-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427180", "EXTRACTSCAN": "1794", "SCANS": "683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "683", "FORMULA": "C23H39NO3", "INCHIAUX": "NIVKPCPJXADPOS-YHQRSRBLSA-N", "SELFIES": "[C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004r-3922000000-410095071b038ba5776e"}, "peaks": [[55.055019, 28959.5625], [62.955372, 12521.183594], [67.054916, 77579.703125], [69.070312, 25324.089844], [70.200653, 10503.993164], [76.03566, 24141.21875], [76.039917, 480938.78125], [79.054611, 55063.714844], [80.751778, 12324.962891], [81.070427, 391954.53125], [81.075127, 7861.147949], [83.086128, 86512.601562], [91.05471, 29910.460938], [92.548798, 47463.84375], [92.555069, 45682.898438], [93.070259, 263345.5625], [95.079674, 17419.056641], [95.085876, 491794.625], [97.101387, 45368.648438], [105.069832, 99253.773438], [107.079079, 21801.267578], [107.085777, 277271.21875], [109.094276, 22333.789062], [109.101341, 343409.21875], [111.11705, 17074.414062], [119.085342, 135331.4375], [121.101181, 368775.21875], [123.116707, 194347.203125], [133.100937, 176280.109375], [135.116592, 440957.25], [135.12442, 8193.009766], [137.132172, 93222.375], [145.100266, 33090.566406], [147.116577, 223966.640625], [149.132294, 691316.5625], [149.144516, 27233.072266], [151.147751, 39109.222656], [159.116089, 22816.023438], [160.537399, 13212.710938], [161.132156, 345644.0625], [163.147827, 339149.875], [173.131805, 35105.378906], [175.147781, 465838.8125], [175.163025, 25402.189453], [177.163391, 153234.03125], [187.147934, 37622.535156], [187.959106, 13502.597656], [189.163437, 468429.0625], [191.17894, 25809.966797], [201.1633, 47503.0], [203.178925, 336335.65625], [215.178802, 66160.257812], [217.194351, 24790.681641], [229.194305, 103684.195312], [243.209976, 34184.019531], [259.240753, 96858.203125], [285.256989, 955420.8125], [337.293793, 13795.152344], [378.298889, 1630662.25], [387.66153, 15697.920898]], "ms2_explained_intensity": 0.8048}, {"metadata": {"COMPOUND_NAME": "Glycine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.299000", "EXACTMASS": "377.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H39NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24-25H,4-13H2,1-3H3,(H,26,27)/t14?,15?,16-,17+,18-,19+,20+,22+,23-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427181", "EXTRACTSCAN": "1795", "SCANS": "684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "684", "FORMULA": "C23H39NO3", "INCHIAUX": "NIVKPCPJXADPOS-YHQRSRBLSA-N", "SELFIES": "[C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004s-3933000000-29cef2b3ff1c64dee979"}, "peaks": [[51.644051, 6890.526367], [55.054958, 18171.925781], [56.474079, 6184.773438], [67.054947, 42931.292969], [69.070389, 17129.59375], [76.03994, 143925.96875], [79.054733, 27209.505859], [81.070427, 175364.0], [83.086151, 49717.375], [86.36544, 7029.580078], [91.054779, 17047.585938], [92.55352, 48575.210938], [93.070312, 89594.515625], [95.085907, 226747.09375], [97.101372, 28334.1875], [105.070251, 42628.773438], [107.085777, 143255.46875], [109.10141, 153213.578125], [119.085678, 66944.085938], [121.101227, 175677.484375], [123.116829, 105277.460938], [131.084763, 12488.078125], [133.100998, 77759.78125], [135.116699, 214609.953125], [136.545425, 7262.810059], [137.132294, 51051.1875], [145.100708, 12890.625977], [147.116714, 108822.570312], [149.132324, 352839.0], [149.144409, 15086.050781], [151.14856, 14174.365234], [159.116074, 18118.820312], [161.132095, 155001.96875], [161.144989, 13501.943359], [163.147781, 183041.71875], [173.131897, 10740.961914], [175.147858, 262309.71875], [177.163239, 60127.554688], [179.003342, 8076.312988], [187.147919, 18547.466797], [189.163467, 239448.015625], [201.162964, 20095.148438], [203.179077, 148259.796875], [215.179855, 36514.113281], [217.194565, 27315.361328], [229.194519, 40333.105469], [243.208801, 11073.77832], [259.240753, 62218.277344], [285.256866, 540818.9375], [303.267761, 14615.100586], [317.111145, 7514.884766], [378.299194, 865762.5625]], "ms2_explained_intensity": 0.7987}, {"metadata": {"COMPOUND_NAME": "Glycine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.300000", "EXACTMASS": "377.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H39NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24-25H,4-13H2,1-3H3,(H,26,27)/t14?,15?,16-,17+,18-,19+,20+,22+,23-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427182", "EXTRACTSCAN": "1796", "SCANS": "685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "685", "FORMULA": "C23H39NO3", "INCHIAUX": "NIVKPCPJXADPOS-YHQRSRBLSA-N", "SELFIES": "[C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-002s-3922000000-0dfa988bdaf652192825"}, "peaks": [[51.458179, 4493.032715], [55.054932, 12379.427734], [58.124969, 4681.464355], [63.487789, 4475.260742], [67.054993, 39830.601562], [69.070427, 16250.115234], [76.039963, 128446.648438], [79.054764, 30500.294922], [81.070427, 152256.203125], [83.086243, 36521.765625], [91.054459, 24104.052734], [92.551964, 34381.257812], [93.070343, 88449.398438], [94.601173, 5908.355957], [95.085907, 217751.34375], [97.101372, 17487.119141], [100.307983, 5755.26123], [105.070007, 52290.929688], [105.225159, 5695.481934], [107.085777, 112960.671875], [109.094383, 8866.157227], [109.101433, 167183.265625], [111.116783, 6596.750488], [119.085648, 74828.359375], [121.101196, 175216.25], [123.116791, 87831.71875], [131.084763, 10126.571289], [133.101059, 83210.273438], [135.106171, 7793.004395], [135.116669, 258042.453125], [135.125443, 4496.84375], [137.132355, 41095.878906], [143.74501, 6741.794434], [145.100845, 12236.089844], [147.116577, 113821.5], [149.132294, 242337.546875], [151.147751, 26509.046875], [159.116684, 20483.525391], [161.120499, 10216.402344], [161.13237, 136600.6875], [163.147858, 140699.28125], [165.1633, 27277.705078], [173.131699, 19799.679688], [175.147812, 242410.234375], [175.163208, 9971.393555], [177.163589, 89942.265625], [187.147644, 13406.854492], [189.163437, 164260.703125], [191.178848, 39689.453125], [201.16272, 34657.0], [201.499695, 6275.97998], [203.179184, 127629.476562], [215.179169, 41860.445312], [217.194824, 17446.076172], [229.194046, 38879.941406], [243.209381, 7610.891602], [259.241699, 35715.699219], [285.256989, 473412.125], [285.282532, 5079.235352], [303.266785, 21485.869141], [344.758087, 8339.991211], [378.298615, 553414.125]], "ms2_explained_intensity": 0.8419}, {"metadata": {"COMPOUND_NAME": "Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.330000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h15,17-23,27H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427183", "EXTRACTSCAN": "1797", "SCANS": "686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "686", "INCHIAUX": "MIODIJQDWRBJOL-ODHYGXBLSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-014i-2710900000-4d1dcec955bf6b11b207"}, "peaks": [[51.82658, 123934.929688], [54.480209, 115552.125], [55.05492, 409747.1875], [61.9021, 139133.484375], [64.258377, 126384.476562], [64.427788, 118431.140625], [67.054947, 1351517.625], [69.070419, 458798.90625], [70.062103, 280561.875], [70.065826, 5682811.0], [72.822868, 126682.429688], [77.499939, 125040.945312], [79.054863, 729452.625], [81.065559, 167884.578125], [81.070427, 5405162.0], [83.086067, 1210159.875], [91.054703, 483470.0], [92.552422, 1038229.8125], [93.065041, 246459.84375], [93.070297, 2841646.75], [95.079659, 212738.515625], [95.085907, 6572185.0], [95.090813, 112886.492188], [97.101387, 587441.125], [104.58078, 428104.625], [105.070107, 1766775.125], [107.085747, 4028854.75], [107.091797, 91234.5], [107.093102, 153718.921875], [109.094208, 289946.21875], [109.101372, 3711327.25], [114.054802, 297540.125], [116.070686, 16220192.0], [118.031761, 338715.53125], [119.085564, 1994630.0], [121.101189, 5132325.0], [123.116829, 2394986.0], [131.084961, 236884.625], [133.100998, 2426640.25], [135.116608, 4705935.5], [137.132446, 868404.4375], [145.101044, 506768.90625], [147.116653, 2181521.75], [149.132263, 6851173.5], [149.144363, 314753.40625], [151.147949, 297099.90625], [159.116547, 623058.75], [161.132172, 3586851.75], [161.144989, 277353.15625], [163.147614, 3805167.25], [173.132141, 610721.8125], [175.147827, 5163603.5], [175.163071, 236886.359375], [176.157303, 174721.703125], [177.1633, 1487794.0], [187.148132, 682950.125], [189.163437, 3918114.5], [201.163528, 593864.8125], [203.17926, 2699711.75], [214.015106, 185574.0625], [215.179413, 562259.5], [217.19577, 338775.59375], [229.194702, 868448.625], [243.209488, 306101.34375], [253.137115, 153796.3125], [259.240814, 620593.6875], [283.241333, 1002159.125], [283.915192, 175607.0], [284.245178, 254545.90625], [285.256653, 3481023.75], [355.050537, 153400.21875], [372.324951, 698742.0], [418.213898, 621873.5], [418.237396, 480183.25], [418.330475, 95089984.0], [418.42337, 559702.3125], [418.446869, 694974.5]], "ms2_explained_intensity": 0.4819}, {"metadata": {"COMPOUND_NAME": "Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.331000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h15,17-23,27H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427184", "EXTRACTSCAN": "1798", "SCANS": "687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "687", "INCHIAUX": "MIODIJQDWRBJOL-ODHYGXBLSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-014i-2600900000-89110dc4d03a0e84dfdd"}, "peaks": [[55.054909, 1053435.5], [59.293079, 427800.46875], [67.054878, 2945137.0], [69.070213, 709423.875], [70.062134, 1103157.25], [70.065842, 20439160.0], [72.443611, 480175.09375], [79.05468, 2147994.25], [81.07045, 12613602.0], [83.086067, 4473821.0], [83.377792, 498868.46875], [91.054718, 1439715.125], [92.549133, 2283846.25], [92.555473, 908400.1875], [93.070328, 6942741.5], [95.085922, 14375060.0], [97.101402, 1745985.5], [104.580887, 1165323.5], [105.070282, 3190330.0], [107.085831, 7857735.5], [108.992668, 554022.5625], [109.101463, 9614544.0], [116.070717, 53981816.0], [116.07756, 1018971.125], [119.085709, 5367933.0], [121.101303, 11113847.0], [123.116821, 6306871.0], [131.085312, 697098.5], [133.101074, 4747026.0], [135.11673, 11109221.0], [137.132126, 2018298.75], [145.100815, 796905.4375], [147.116577, 6573981.5], [149.010025, 502862.8125], [149.132248, 17040534.0], [149.227097, 657530.625], [151.147476, 679108.5], [159.116699, 840381.25], [161.132324, 7752565.0], [163.147812, 10090701.0], [173.132401, 742753.0], [175.147736, 13698293.0], [177.163635, 3586985.75], [187.148727, 811877.375], [189.163513, 9746057.0], [201.162811, 963236.125], [203.17923, 6031261.0], [215.179413, 1686855.5], [217.193405, 634751.75], [229.194412, 1237145.75], [233.196167, 563018.5625], [243.209915, 891839.375], [252.188431, 562153.4375], [259.24057, 1304274.125], [285.256958, 7096562.5], [372.32489, 1293962.25], [400.320129, 1244554.0], [418.213989, 1839191.25], [418.330536, 245843952.0], [418.446808, 1926169.125]], "ms2_explained_intensity": 0.4811}, {"metadata": {"COMPOUND_NAME": "Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.331000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h15,17-23,27H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427185", "EXTRACTSCAN": "1799", "SCANS": "688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "688", "INCHIAUX": "MIODIJQDWRBJOL-ODHYGXBLSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-014i-3910800000-4b0e007f87704761731e"}, "peaks": [[55.05508, 725132.9375], [55.319569, 331880.09375], [67.054771, 1594254.75], [69.013901, 339120.5], [69.07058, 560575.625], [70.062088, 744352.9375], [70.065781, 12737753.0], [72.484154, 381834.9375], [79.054573, 901661.125], [81.070412, 8856586.0], [83.086189, 1719933.375], [91.054512, 847593.0625], [92.550888, 1915485.875], [93.070236, 3740339.5], [95.079567, 401143.5625], [95.085869, 9547910.0], [96.020187, 363318.5], [97.101303, 894644.125], [105.070084, 2243887.25], [107.085747, 5542305.0], [109.101257, 7272327.5], [110.57975, 395885.15625], [116.070679, 29496096.0], [116.082657, 481981.6875], [119.085426, 3311737.75], [121.10125, 6423689.0], [123.11676, 3666205.5], [131.085419, 533562.0625], [133.100861, 3396431.25], [135.116562, 6375890.0], [137.132233, 1581559.625], [145.101028, 641613.4375], [147.116577, 4342336.5], [149.132233, 10117384.0], [151.147644, 389085.46875], [159.116547, 771644.0], [161.131927, 5247910.5], [163.147842, 5548959.0], [173.131897, 613110.5], [173.588272, 412586.65625], [175.147736, 7252481.5], [177.163971, 1731845.375], [187.147598, 627423.1875], [189.163452, 6099920.5], [201.163528, 605005.125], [202.042953, 359410.84375], [203.178848, 3472347.25], [215.179001, 1312704.75], [217.194748, 463256.53125], [229.195007, 897333.5], [259.241577, 1180165.125], [283.242188, 1079616.75], [285.257355, 5123529.0], [286.80777, 357286.6875], [323.8862, 474475.25], [386.552002, 408918.625], [418.330414, 112192960.0]], "ms2_explained_intensity": 0.5861}, {"metadata": {"COMPOUND_NAME": "Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "440.312000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h15,17-23,27H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427186", "EXTRACTSCAN": "1800", "SCANS": "689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "689", "INCHIAUX": "MIODIJQDWRBJOL-ODHYGXBLSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0006-2900800000-87f787fd7ce881d8d99e"}, "peaks": [[59.50922, 4076.413574], [61.924919, 4183.016113], [72.662666, 4758.332031], [78.729683, 4355.402832], [81.07032, 14991.580078], [91.161789, 4519.618652], [92.547867, 9501.862305], [92.554169, 14033.786133], [93.070198, 15773.625], [95.085991, 23115.123047], [105.069847, 6782.428223], [107.08567, 13449.100586], [109.101273, 14318.567383], [109.738823, 4419.223633], [109.803017, 5159.632324], [110.071449, 86057.859375], [119.085297, 5213.775879], [121.10112, 15529.239258], [133.100815, 11882.895508], [135.116608, 17867.316406], [135.195404, 4988.105957], [147.116486, 17016.542969], [149.131821, 10733.819336], [156.076477, 125570.734375], [161.131485, 11617.957031], [172.105225, 5925.049316], [175.148239, 12396.960938], [181.193802, 4899.819336], [181.58667, 5491.442383], [183.24028, 4763.707031], [189.163681, 8107.204102], [285.257202, 10290.749023], [313.641235, 5389.410645], [345.337463, 5420.419922], [440.31665, 361282.21875]], "ms2_explained_intensity": 0.3948}, {"metadata": {"COMPOUND_NAME": "Proline_Pregnanolone (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.330000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H43NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427187", "EXTRACTSCAN": "1801", "SCANS": "690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "690", "INCHIAUX": "ZLBDJNMSMRJNPL-JJPZVKLKSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-2710900000-4d1dcec955bf6b11b207"}, "peaks": [[51.82658, 123934.929688], [54.480209, 115552.125], [55.05492, 409747.1875], [61.9021, 139133.484375], [64.258377, 126384.476562], [64.427788, 118431.140625], [67.054947, 1351517.625], [69.070419, 458798.90625], [70.062103, 280561.875], [70.065826, 5682811.0], [72.822868, 126682.429688], [77.499939, 125040.945312], [79.054863, 729452.625], [81.065559, 167884.578125], [81.070427, 5405162.0], [83.086067, 1210159.875], [91.054703, 483470.0], [92.552422, 1038229.8125], [93.065041, 246459.84375], [93.070297, 2841646.75], [95.079659, 212738.515625], [95.085907, 6572185.0], [95.090813, 112886.492188], [97.101387, 587441.125], [104.58078, 428104.625], [105.070107, 1766775.125], [107.085747, 4028854.75], [107.091797, 91234.5], [107.093102, 153718.921875], [109.094208, 289946.21875], [109.101372, 3711327.25], [114.054802, 297540.125], [116.070686, 16220192.0], [118.031761, 338715.53125], [119.085564, 1994630.0], [121.101189, 5132325.0], [123.116829, 2394986.0], [131.084961, 236884.625], [133.100998, 2426640.25], [135.116608, 4705935.5], [137.132446, 868404.4375], [145.101044, 506768.90625], [147.116653, 2181521.75], [149.132263, 6851173.5], [149.144363, 314753.40625], [151.147949, 297099.90625], [159.116547, 623058.75], [161.132172, 3586851.75], [161.144989, 277353.15625], [163.147614, 3805167.25], [173.132141, 610721.8125], [175.147827, 5163603.5], [175.163071, 236886.359375], [176.157303, 174721.703125], [177.1633, 1487794.0], [187.148132, 682950.125], [189.163437, 3918114.5], [201.163528, 593864.8125], [203.17926, 2699711.75], [214.015106, 185574.0625], [215.179413, 562259.5], [217.19577, 338775.59375], [229.194702, 868448.625], [243.209488, 306101.34375], [253.137115, 153796.3125], [259.240814, 620593.6875], [283.241333, 1002159.125], [283.915192, 175607.0], [284.245178, 254545.90625], [285.256653, 3481023.75], [355.050537, 153400.21875], [372.324951, 698742.0], [418.213898, 621873.5], [418.237396, 480183.25], [418.330475, 95089984.0], [418.42337, 559702.3125], [418.446869, 694974.5]], "ms2_explained_intensity": 0.4819}, {"metadata": {"COMPOUND_NAME": "Proline_Pregnanolone (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.331000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H43NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427188", "EXTRACTSCAN": "1802", "SCANS": "691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "691", "INCHIAUX": "ZLBDJNMSMRJNPL-JJPZVKLKSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-2600900000-89110dc4d03a0e84dfdd"}, "peaks": [[55.054909, 1053435.5], [59.293079, 427800.46875], [67.054878, 2945137.0], [69.070213, 709423.875], [70.062134, 1103157.25], [70.065842, 20439160.0], [72.443611, 480175.09375], [79.05468, 2147994.25], [81.07045, 12613602.0], [83.086067, 4473821.0], [83.377792, 498868.46875], [91.054718, 1439715.125], [92.549133, 2283846.25], [92.555473, 908400.1875], [93.070328, 6942741.5], [95.085922, 14375060.0], [97.101402, 1745985.5], [104.580887, 1165323.5], [105.070282, 3190330.0], [107.085831, 7857735.5], [108.992668, 554022.5625], [109.101463, 9614544.0], [116.070717, 53981816.0], [116.07756, 1018971.125], [119.085709, 5367933.0], [121.101303, 11113847.0], [123.116821, 6306871.0], [131.085312, 697098.5], [133.101074, 4747026.0], [135.11673, 11109221.0], [137.132126, 2018298.75], [145.100815, 796905.4375], [147.116577, 6573981.5], [149.010025, 502862.8125], [149.132248, 17040534.0], [149.227097, 657530.625], [151.147476, 679108.5], [159.116699, 840381.25], [161.132324, 7752565.0], [163.147812, 10090701.0], [173.132401, 742753.0], [175.147736, 13698293.0], [177.163635, 3586985.75], [187.148727, 811877.375], [189.163513, 9746057.0], [201.162811, 963236.125], [203.17923, 6031261.0], [215.179413, 1686855.5], [217.193405, 634751.75], [229.194412, 1237145.75], [233.196167, 563018.5625], [243.209915, 891839.375], [252.188431, 562153.4375], [259.24057, 1304274.125], [285.256958, 7096562.5], [372.32489, 1293962.25], [400.320129, 1244554.0], [418.213989, 1839191.25], [418.330536, 245843952.0], [418.446808, 1926169.125]], "ms2_explained_intensity": 0.4811}, {"metadata": {"COMPOUND_NAME": "Proline_Pregnanolone (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.331000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H43NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427189", "EXTRACTSCAN": "1803", "SCANS": "692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "692", "INCHIAUX": "ZLBDJNMSMRJNPL-JJPZVKLKSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-3910800000-4b0e007f87704761731e"}, "peaks": [[55.05508, 725132.9375], [55.319569, 331880.09375], [67.054771, 1594254.75], [69.013901, 339120.5], [69.07058, 560575.625], [70.062088, 744352.9375], [70.065781, 12737753.0], [72.484154, 381834.9375], [79.054573, 901661.125], [81.070412, 8856586.0], [83.086189, 1719933.375], [91.054512, 847593.0625], [92.550888, 1915485.875], [93.070236, 3740339.5], [95.079567, 401143.5625], [95.085869, 9547910.0], [96.020187, 363318.5], [97.101303, 894644.125], [105.070084, 2243887.25], [107.085747, 5542305.0], [109.101257, 7272327.5], [110.57975, 395885.15625], [116.070679, 29496096.0], [116.082657, 481981.6875], [119.085426, 3311737.75], [121.10125, 6423689.0], [123.11676, 3666205.5], [131.085419, 533562.0625], [133.100861, 3396431.25], [135.116562, 6375890.0], [137.132233, 1581559.625], [145.101028, 641613.4375], [147.116577, 4342336.5], [149.132233, 10117384.0], [151.147644, 389085.46875], [159.116547, 771644.0], [161.131927, 5247910.5], [163.147842, 5548959.0], [173.131897, 613110.5], [173.588272, 412586.65625], [175.147736, 7252481.5], [177.163971, 1731845.375], [187.147598, 627423.1875], [189.163452, 6099920.5], [201.163528, 605005.125], [202.042953, 359410.84375], [203.178848, 3472347.25], [215.179001, 1312704.75], [217.194748, 463256.53125], [229.195007, 897333.5], [259.241577, 1180165.125], [283.242188, 1079616.75], [285.257355, 5123529.0], [286.80777, 357286.6875], [323.8862, 474475.25], [386.552002, 408918.625], [418.330414, 112192960.0]], "ms2_explained_intensity": 0.5861}, {"metadata": {"COMPOUND_NAME": "Proline_Pregnanolone (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "440.312000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O", "INCHI": "InChI=1S/C26H43NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427190", "EXTRACTSCAN": "1804", "SCANS": "693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "693", "INCHIAUX": "ZLBDJNMSMRJNPL-JJPZVKLKSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][Branch2][Ring2][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-2900800000-87f787fd7ce881d8d99e"}, "peaks": [[59.50922, 4076.413574], [61.924919, 4183.016113], [72.662666, 4758.332031], [78.729683, 4355.402832], [81.07032, 14991.580078], [91.161789, 4519.618652], [92.547867, 9501.862305], [92.554169, 14033.786133], [93.070198, 15773.625], [95.085991, 23115.123047], [105.069847, 6782.428223], [107.08567, 13449.100586], [109.101273, 14318.567383], [109.738823, 4419.223633], [109.803017, 5159.632324], [110.071449, 86057.859375], [119.085297, 5213.775879], [121.10112, 15529.239258], [133.100815, 11882.895508], [135.116608, 17867.316406], [135.195404, 4988.105957], [147.116486, 17016.542969], [149.131821, 10733.819336], [156.076477, 125570.734375], [161.131485, 11617.957031], [172.105225, 5925.049316], [175.148239, 12396.960938], [181.193802, 4899.819336], [181.58667, 5491.442383], [183.24028, 4763.707031], [189.163681, 8107.204102], [285.257202, 10290.749023], [313.641235, 5389.410645], [345.337463, 5420.419922], [440.31665, 361282.21875]], "ms2_explained_intensity": 0.3948}, {"metadata": {"COMPOUND_NAME": "Alanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "390.299000", "EXACTMASS": "389.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C24H39NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-16,18-21,25H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,18-,19+,20-,21-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427191", "EXTRACTSCAN": "1805", "SCANS": "694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "694", "INCHIAUX": "DCKDMKPEZHRJBJ-IREJULHPSA-N", "FORMULA": "C24H39NO3", "SELFIES": "[C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-2931000000-e531f33f4d8a2c167613"}, "peaks": [[50.70187, 4030.910889], [53.00481, 3690.078613], [56.068192, 4065.767822], [57.497231, 4746.260254], [65.993446, 5218.596191], [67.04731, 4241.73291], [67.054848, 11039.174805], [77.040787, 4491.489258], [79.054703, 15519.287109], [80.099289, 4418.383301], [81.070511, 41484.695312], [81.764893, 5010.908691], [84.222839, 5034.291992], [90.055206, 17987.40625], [91.054718, 11915.199219], [92.549797, 22878.521484], [92.556091, 10560.882812], [93.070381, 22523.957031], [95.085892, 34435.460938], [97.101517, 6041.888672], [105.070183, 39431.558594], [107.085793, 33502.828125], [109.10141, 27136.056641], [111.116638, 6240.795898], [117.069862, 13642.625], [119.085564, 35522.945312], [121.101387, 40561.578125], [123.116867, 13432.539062], [131.085327, 31501.8125], [133.100952, 64486.183594], [135.116348, 19836.351562], [137.131744, 5292.14209], [143.08522, 13786.989258], [145.100815, 36255.574219], [147.116531, 77853.335938], [149.095078, 8316.426758], [149.13208, 40055.613281], [151.111435, 12552.250977], [157.100616, 9628.386719], [159.116486, 76678.1875], [161.132309, 51463.457031], [163.147919, 32089.755859], [167.782822, 4727.659668], [171.079483, 9296.496094], [171.116028, 8746.110352], [173.131912, 69482.289062], [175.147644, 28221.570312], [177.164108, 7405.359375], [185.131729, 15551.587891], [187.147812, 40540.070312], [189.163544, 11574.478516], [199.147415, 17113.384766], [200.156265, 12375.885742], [201.163589, 23578.255859], [203.179199, 14705.818359], [213.163849, 35796.558594], [215.179062, 13322.237305], [227.179321, 29709.988281], [241.194504, 9663.251953], [264.00769, 5734.041992], [283.208984, 6246.634277], [283.241241, 235185.203125], [301.251373, 10482.416992], [390.249481, 5814.441895], [390.298492, 109436.851562]], "ms2_explained_intensity": 0.8762}, {"metadata": {"COMPOUND_NAME": "Alanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "390.299000", "EXACTMASS": "389.293", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C24H39NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-16,18-21,25H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,18-,19+,20-,21-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427192", "EXTRACTSCAN": "1806", "SCANS": "695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "695", "INCHIAUX": "DCKDMKPEZHRJBJ-IREJULHPSA-N", "FORMULA": "C24H39NO3", "SELFIES": "[C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-1941000000-08c9e2df920701439e09"}, "peaks": [[54.82457, 4145.385254], [59.183701, 4143.695801], [61.053799, 4057.701904], [67.054626, 10218.631836], [69.070129, 7030.559082], [76.039551, 17395.896484], [79.054291, 19970.855469], [81.070427, 83392.609375], [83.085678, 9741.657227], [91.054352, 25186.548828], [92.549347, 11166.02832], [92.55529, 9882.762695], [93.070297, 47850.855469], [95.085854, 71361.875], [97.101181, 14701.938477], [105.07016, 139346.0625], [107.07914, 6782.316895], [107.085747, 90642.960938], [109.094482, 8125.620605], [109.101341, 100815.804688], [117.06974, 30309.587891], [117.076599, 7125.435547], [119.085564, 71765.6875], [121.101227, 62415.191406], [122.954559, 5550.916016], [123.116913, 37648.597656], [129.069153, 7247.708984], [131.085297, 83573.867188], [133.100998, 199392.65625], [135.116577, 63691.183594], [137.095703, 8314.166016], [137.131638, 12808.443359], [140.293365, 5533.890137], [143.084824, 20736.013672], [145.100845, 89682.882812], [147.105484, 9246.55957], [147.116547, 143845.734375], [147.128036, 7957.078613], [149.132233, 174740.015625], [151.11084, 12013.193359], [151.148346, 7886.862305], [157.100632, 37387.457031], [159.116501, 187354.953125], [161.132141, 152267.8125], [163.147751, 47257.277344], [165.126709, 8020.649414], [165.163544, 39543.289062], [171.116226, 19662.091797], [173.117691, 10525.005859], [173.132172, 181185.03125], [175.135132, 6719.220215], [175.147949, 65116.042969], [177.163254, 15903.729492], [179.178986, 12260.644531], [185.132523, 37647.742188], [186.13974, 6272.413086], [187.147812, 115066.0625], [189.162918, 25370.232422], [199.147552, 52267.769531], [200.155472, 27833.978516], [201.16362, 66515.476562], [203.178528, 21297.957031], [207.205032, 5325.758789], [213.143982, 9091.770508], [213.163147, 109975.492188], [215.178894, 57978.976562], [227.179001, 103055.5625], [241.194672, 11263.390625], [255.210083, 17955.210938], [257.225403, 91087.390625], [283.241241, 818500.875], [290.453033, 6577.409668], [315.267059, 78708.796875], [382.110809, 5917.963867], [390.299347, 281131.09375], [525.159973, 5528.302246], [622.283569, 7215.324219]], "ms2_explained_intensity": 0.912}, {"metadata": {"COMPOUND_NAME": "Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.284000", "EXACTMASS": "375.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H37NO3/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h15-20,24H,4-13H2,1-3H3,(H,26,27)/t15?,16?,17-,18+,19-,20-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427193", "EXTRACTSCAN": "1807", "SCANS": "696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "696", "INCHIAUX": "LIILKTQIIQQCMR-BTVCOXMKSA-N", "FORMULA": "C23H37NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-001i-1931000000-ce59b4d4e50f05ada0a2"}, "peaks": [[50.200661, 9044.801758], [54.906818, 9227.992188], [55.055, 16285.219727], [67.054764, 32060.294922], [69.07061, 15818.041016], [73.677658, 10142.391602], [76.039757, 41545.1875], [79.054909, 57634.320312], [81.07045, 184940.546875], [91.054703, 63318.699219], [92.550232, 50881.679688], [93.070267, 115977.304688], [95.085861, 153979.859375], [97.101334, 27603.103516], [105.070107, 194556.1875], [107.085777, 161730.46875], [107.692162, 9842.608398], [109.101311, 144632.8125], [117.069778, 38362.675781], [119.085617, 164607.28125], [121.10112, 223387.3125], [121.666779, 10967.625977], [123.116989, 67709.765625], [129.070251, 12345.737305], [131.085342, 137034.421875], [132.460587, 11690.011719], [133.091263, 19349.144531], [133.101013, 339447.4375], [133.111038, 16900.042969], [135.116455, 105687.351562], [136.038803, 42715.875], [137.0952, 12936.075195], [137.132019, 31244.208984], [139.389999, 9300.393555], [143.085266, 41401.121094], [144.093323, 19129.833984], [145.100906, 168162.640625], [147.10759, 5828.662109], [147.11647, 345282.84375], [149.096405, 16043.599609], [149.132309, 195635.390625], [149.144012, 11392.110352], [151.111038, 52662.808594], [154.04953, 11441.145508], [157.101181, 67197.960938], [159.116501, 398031.5], [161.132141, 247856.46875], [163.147552, 170442.5], [165.163727, 23526.933594], [171.11647, 54814.117188], [171.898514, 11374.771484], [173.132065, 356487.4375], [175.147842, 128622.671875], [177.163162, 23184.228516], [185.132263, 96147.390625], [186.140152, 20665.757812], [187.147583, 225085.703125], [189.163651, 52068.933594], [191.181503, 11737.820312], [199.147507, 99062.679688], [200.155426, 66079.6875], [201.163452, 116127.0], [203.17868, 96502.523438], [213.163116, 200419.609375], [215.178665, 58982.671875], [227.178894, 146975.640625], [241.194687, 43961.117188], [255.210373, 22244.378906], [257.223389, 17542.865234], [272.08783, 10896.349609], [283.241272, 1253140.75], [301.251678, 81357.359375], [351.011261, 11667.975586], [376.283386, 415358.03125], [377.663025, 11310.735352], [392.884308, 12782.870117], [399.844452, 11639.317383]], "ms2_explained_intensity": 0.9117}, {"metadata": {"COMPOUND_NAME": "Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.283000", "EXACTMASS": "375.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H37NO3/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h15-20,24H,4-13H2,1-3H3,(H,26,27)/t15?,16?,17-,18+,19-,20-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427194", "EXTRACTSCAN": "1808", "SCANS": "697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "697", "INCHIAUX": "LIILKTQIIQQCMR-BTVCOXMKSA-N", "FORMULA": "C23H37NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-001i-2940000000-90883ea69cf79b902701"}, "peaks": [[50.07505, 3992.563965], [57.00679, 3644.904297], [62.42049, 4109.378906], [76.03997, 5275.119629], [78.13343, 3768.696777], [79.054932, 6951.285156], [81.070488, 37452.59375], [83.08609, 5521.774414], [91.054733, 8978.827148], [92.548401, 16315.479492], [92.554871, 18123.970703], [93.070282, 20614.814453], [95.085602, 24425.472656], [97.100853, 5584.640625], [101.07888, 4592.829102], [105.069847, 36629.808594], [107.085663, 25427.298828], [109.101433, 19819.279297], [117.069702, 10531.802734], [119.085609, 28407.160156], [121.101044, 23868.263672], [123.116821, 9735.011719], [131.085373, 23050.25], [133.100937, 43712.492188], [135.116486, 19734.271484], [140.594818, 4606.148926], [143.084412, 7607.318848], [145.10112, 24768.912109], [147.116745, 42198.242188], [147.833847, 4632.786621], [149.132202, 30265.65625], [157.100784, 11570.022461], [159.116684, 50201.136719], [161.132111, 21292.396484], [163.147461, 21630.148438], [173.132141, 41404.738281], [175.147949, 20879.847656], [180.975143, 5105.155273], [185.132156, 18267.894531], [187.147583, 29759.617188], [199.147598, 16103.71875], [200.15625, 8679.394531], [201.163239, 15377.615234], [203.180283, 10732.204102], [208.854172, 5054.914062], [213.16272, 23172.019531], [215.178894, 27296.623047], [217.193985, 6696.474609], [227.178619, 32776.84375], [283.241302, 176086.84375], [301.253204, 8042.962402], [376.284851, 43462.964844]], "ms2_explained_intensity": 0.895}, {"metadata": {"COMPOUND_NAME": "Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.284000", "EXACTMASS": "375.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H37NO3/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h15-20,24H,4-13H2,1-3H3,(H,26,27)/t15?,16?,17-,18+,19-,20-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427195", "EXTRACTSCAN": "1809", "SCANS": "698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "698", "INCHIAUX": "LIILKTQIIQQCMR-BTVCOXMKSA-N", "FORMULA": "C23H37NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-004i-1529000000-aa66e3054fc970b9d4ee"}, "peaks": [[52.766369, 4075.405273], [60.28923, 4667.255859], [62.06065, 17147.392578], [67.054787, 7090.275391], [69.070473, 5032.932129], [76.039963, 7045.688965], [79.054611, 8727.916992], [81.070389, 37077.296875], [83.085907, 11780.37793], [85.362808, 4533.045898], [91.05455, 13791.789062], [92.551163, 20883.380859], [93.070343, 17268.107422], [95.085777, 39520.050781], [105.070183, 34784.582031], [107.085693, 33110.707031], [109.101303, 32580.037109], [117.069794, 11988.723633], [119.08564, 38081.699219], [121.101318, 44259.730469], [123.116852, 20267.417969], [131.085403, 22394.503906], [132.986145, 4542.780762], [133.101166, 61215.835938], [135.116547, 32730.798828], [136.039062, 12792.617188], [137.13179, 9573.233398], [143.084793, 7598.994141], [145.101074, 31267.591797], [147.116562, 82362.570312], [149.13208, 21751.054688], [151.111313, 7754.635254], [157.101212, 13506.172852], [159.116562, 70798.367188], [161.132126, 40904.128906], [163.148193, 22883.205078], [171.11676, 10384.574219], [173.132278, 61298.554688], [175.110809, 6440.147461], [175.14772, 23804.910156], [177.127182, 6394.213867], [177.16362, 10889.37207], [185.132111, 23235.28125], [187.147995, 48617.425781], [189.164001, 11880.805664], [199.147949, 27137.847656], [200.156555, 13600.112305], [201.16275, 20635.476562], [203.179596, 8255.770508], [204.330414, 4908.573242], [213.163086, 51486.648438], [215.179977, 23399.689453], [227.17865, 28422.705078], [239.179413, 5453.733398], [241.193634, 11904.850586], [255.209808, 7866.922363], [283.209381, 6183.975586], [283.241089, 145569.484375], [297.257782, 39466.859375], [304.318481, 5481.266113], [316.951843, 5832.168457], [349.90564, 5174.002441], [376.28421, 58112.007812], [376.320465, 1264838.0], [459.41864, 5375.092773]], "ms2_explained_intensity": 0.4954}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.356000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-15-5-4-6-24(28)25(31)32)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427196", "EXTRACTSCAN": "1810", "SCANS": "699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "699", "INCHIAUX": "QMCRJWJRALQMGP-BVUMEKJISA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000t-1920300000-31b4876866e06dde5862"}, "peaks": [[67.054703, 16084.611328], [69.070389, 13603.077148], [79.054802, 29652.136719], [80.275078, 6295.508789], [81.066238, 7681.242676], [81.070419, 118681.40625], [83.085747, 7786.959473], [84.044891, 122929.570312], [84.080948, 23087.148438], [89.341927, 5537.117188], [90.694107, 5395.532227], [91.054443, 26502.101562], [92.548401, 13499.598633], [92.55484, 20045.648438], [93.070213, 61079.226562], [94.005127, 5398.194336], [95.085777, 74267.390625], [97.101059, 16186.867188], [101.070747, 25739.376953], [101.076591, 5719.126465], [102.055313, 7173.020508], [103.174309, 6120.06543], [105.070023, 99305.515625], [107.085663, 93364.554688], [109.10125, 70096.671875], [111.827957, 10793.393555], [117.069931, 28367.216797], [119.085548, 104472.914062], [121.093193, 7928.010742], [121.101067, 113475.460938], [123.116867, 35661.816406], [125.09552, 6660.00293], [128.061829, 6318.883301], [129.069275, 7607.508789], [130.049698, 683047.6875], [130.058502, 10363.660156], [130.0858, 45567.019531], [131.08522, 76882.234375], [133.091492, 11272.125977], [133.100967, 173276.875], [135.116608, 73977.257812], [137.095428, 7787.902832], [137.131927, 16345.977539], [143.08461, 20051.925781], [144.092422, 8397.165039], [145.100906, 96156.203125], [146.854645, 5943.375488], [147.076096, 638471.625], [147.086563, 12087.485352], [147.116425, 218773.0], [149.095627, 14995.991211], [149.132172, 98681.429688], [151.11116, 14822.458984], [151.147827, 6326.428711], [153.845917, 6319.814453], [157.101227, 40140.515625], [159.116486, 222511.953125], [161.132111, 124871.90625], [163.110489, 6106.609375], [163.14772, 92927.460938], [171.117081, 30957.355469], [173.131958, 208153.703125], [175.147522, 84675.171875], [177.126953, 8576.673828], [177.162537, 15578.503906], [185.132233, 43905.140625], [186.138367, 8692.337891], [187.147751, 118303.757812], [189.163345, 37823.902344], [196.315735, 7363.007812], [199.147766, 68603.210938], [200.156067, 29718.011719], [201.163437, 81190.484375], [203.179092, 30568.009766], [213.163116, 99202.429688], [215.178711, 43050.199219], [227.178574, 93894.953125], [228.184753, 8280.143555], [241.19368, 13993.883789], [255.209366, 9033.386719], [257.225616, 15851.160156], [283.24115, 583421.6875], [283.266968, 7810.790527], [283.274109, 12861.881836], [294.523804, 6133.402832], [301.250275, 31998.394531], [401.313446, 10633.24707], [429.342621, 15622.412109], [447.318329, 1695649.375], [489.795959, 6540.879395], [559.660583, 7215.166016], [617.492126, 7584.863281], [657.244385, 6419.729004], [739.398865, 8013.29541]], "ms2_explained_intensity": 0.7411}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.357000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-15-5-4-6-24(28)25(31)32)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427197", "EXTRACTSCAN": "1811", "SCANS": "700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "700", "INCHIAUX": "QMCRJWJRALQMGP-BVUMEKJISA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000t-3940700000-c1b24c5844514e15ce5b"}, "peaks": [[62.36945, 4866.230957], [81.070267, 17549.230469], [84.081131, 23419.845703], [87.109032, 5447.679199], [92.552353, 21680.175781], [93.070213, 6871.912109], [95.085617, 4780.567871], [99.924263, 5525.53125], [105.069763, 8622.229492], [119.08535, 9461.160156], [121.100883, 14961.874023], [130.086334, 34900.621094], [131.086197, 6548.794434], [133.10112, 15670.146484], [135.116669, 7571.561035], [138.071793, 5529.928223], [145.100922, 7790.078125], [147.112686, 51429.855469], [148.168747, 5111.000488], [149.02298, 12286.504883], [149.132233, 9650.456055], [157.100143, 5539.425293], [159.116592, 13825.332031], [161.132095, 14679.466797], [161.58873, 5917.723145], [173.132126, 21517.242188], [175.147964, 9251.995117], [187.147598, 10100.181641], [201.162949, 8235.160156], [209.251907, 5556.951172], [213.163666, 10733.152344], [215.180344, 5486.057129], [227.179123, 8052.833496], [247.573792, 5036.392578], [266.343781, 5646.879395], [283.241852, 74715.492188], [301.250671, 7154.286133], [333.620453, 5791.90332], [395.565582, 5585.319824], [425.850525, 5232.561035], [429.347504, 5559.186035], [430.325256, 6950.454102], [447.356812, 201179.15625], [717.909119, 6647.084473], [839.225037, 6048.476562]], "ms2_explained_intensity": 0.5808}, {"metadata": {"COMPOUND_NAME": "Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.357000", "EXACTMASS": "446.351", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-15-5-4-6-24(28)25(31)32)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427198", "EXTRACTSCAN": "1812", "SCANS": "701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "701", "INCHIAUX": "QMCRJWJRALQMGP-BVUMEKJISA-N", "FORMULA": "C27H46N2O3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-000t-2920200000-989d0d19e7f972121f63"}, "peaks": [[51.14489, 3971.767578], [54.003529, 4926.325684], [56.438641, 5317.129395], [65.068817, 4346.803711], [67.054771, 5001.284668], [79.05471, 7972.722656], [81.070427, 30423.539062], [84.081352, 63812.761719], [90.068527, 5093.055664], [91.054466, 7861.166992], [92.55162, 23010.810547], [93.070389, 25553.679688], [95.085876, 27218.414062], [105.070053, 24235.447266], [107.085709, 29486.568359], [109.101418, 21251.302734], [119.085587, 31918.521484], [121.100922, 30073.416016], [123.11689, 8491.470703], [124.087097, 10348.634766], [127.662491, 4586.178711], [129.101929, 11732.522461], [130.076813, 7849.012207], [130.086166, 90293.070312], [131.085312, 28284.628906], [133.101089, 56036.574219], [135.116486, 17333.78125], [143.085464, 5810.051758], [145.100922, 28753.496094], [147.112488, 145509.578125], [149.095566, 5985.286621], [149.132187, 34020.660156], [157.101257, 14967.493164], [159.11676, 63800.992188], [161.132507, 27371.478516], [163.14769, 21856.400391], [171.116196, 10408.404297], [173.13205, 58736.007812], [175.148529, 17576.318359], [176.841873, 5720.421875], [185.13266, 22143.59375], [187.148087, 44817.285156], [189.163696, 11170.52832], [199.148361, 14095.007812], [200.154678, 9404.77832], [201.163696, 15159.642578], [203.179703, 8350.594727], [213.163681, 30890.648438], [215.179413, 20317.175781], [224.029404, 5713.751465], [227.179352, 38522.605469], [272.057983, 5212.239258], [283.241516, 138119.921875], [301.251343, 5981.830566], [352.220734, 5756.364746], [447.29248, 9078.428711], [447.356812, 268336.5], [447.420105, 8493.824219]], "ms2_explained_intensity": 0.7935}, {"metadata": {"COMPOUND_NAME": "Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.321000", "EXACTMASS": "455.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H41N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427199", "EXTRACTSCAN": "1813", "SCANS": "702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "702", "INCHIAUX": "UBNGELXCWUPHOE-BFCYCDMHSA-N", "FORMULA": "C27H41N3O3", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-1900200000-8189a1dcc8fff7de590d"}, "peaks": [[50.699612, 196595.171875], [50.702259, 1241227.875], [51.05764, 104320.109375], [57.155499, 117507.882812], [59.860889, 98518.5625], [59.933941, 107599.726562], [67.054649, 209187.421875], [69.070396, 179631.578125], [75.572281, 117464.414062], [79.054817, 481746.125], [81.07048, 1268971.625], [83.060791, 678415.0], [83.086098, 143120.796875], [88.090919, 119948.421875], [91.054733, 712473.9375], [92.550346, 551399.25], [92.555733, 237275.765625], [93.045113, 359056.4375], [93.070023, 1168470.75], [95.060753, 837324.9375], [95.085953, 1503965.75], [97.101669, 274566.875], [105.070107, 1935820.75], [107.085632, 1604452.375], [109.101334, 1472681.375], [110.071457, 20377102.0], [112.087502, 269896.125], [117.070061, 813153.5], [119.085709, 1691228.125], [119.093651, 242242.96875], [121.10125, 2100585.25], [123.116676, 501642.125], [125.096657, 139616.734375], [129.069977, 221145.453125], [131.085434, 1421894.625], [133.100937, 2641190.0], [135.116669, 1036909.6875], [137.132492, 204019.796875], [143.08551, 521426.15625], [144.092834, 282622.21875], [145.100754, 1359646.625], [147.116547, 3572489.25], [147.128265, 160380.265625], [149.095932, 154968.078125], [149.132294, 1081540.125], [151.111359, 155039.34375], [156.076508, 30498314.0], [157.100845, 823050.75], [159.11644, 3147151.75], [159.129013, 236646.625], [161.132187, 2091482.375], [163.147476, 1045425.1875], [170.108978, 127525.359375], [171.116501, 567996.3125], [173.132141, 2921248.25], [175.147675, 1000395.4375], [177.163712, 338097.15625], [185.132355, 862920.3125], [186.139435, 175305.140625], [187.147903, 1618973.375], [189.163696, 315818.9375], [199.147263, 947986.9375], [200.15593, 662640.5], [201.163254, 780876.5], [203.179352, 360160.125], [213.16333, 1593519.125], [215.178848, 251149.171875], [227.178772, 1307510.625], [283.241364, 4253705.5], [333.174438, 152558.171875], [402.310852, 135388.140625], [410.315125, 977707.25], [412.331024, 248867.515625], [418.813721, 133862.296875], [444.024536, 135188.375], [456.320831, 24486716.0]], "ms2_explained_intensity": 0.7951}, {"metadata": {"COMPOUND_NAME": "Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.322000", "EXACTMASS": "455.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H41N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427200", "EXTRACTSCAN": "1814", "SCANS": "703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "703", "INCHIAUX": "UBNGELXCWUPHOE-BFCYCDMHSA-N", "FORMULA": "C27H41N3O3", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-2900500000-9d093e04927bf8ba7c7e"}, "peaks": [[50.702141, 8801.183594], [53.303089, 4746.569824], [58.90226, 4438.197266], [65.803497, 4780.231934], [69.523376, 4641.761719], [79.238068, 4597.51123], [81.070419, 27556.486328], [92.551247, 24271.742188], [95.085983, 8073.55127], [105.069977, 12157.157227], [107.085587, 8440.617188], [110.071426, 76326.351562], [121.100769, 5550.76416], [131.085052, 5607.834961], [133.060547, 10570.326172], [133.101059, 7707.117188], [133.178757, 4689.337402], [143.536713, 4601.03125], [145.100922, 8174.71582], [147.116455, 6765.250488], [156.076569, 123844.632812], [159.116318, 5732.228027], [161.132141, 6913.382324], [165.624893, 5078.793945], [215.180527, 5849.056152], [220.036621, 5476.463379], [283.241241, 10173.273438], [336.730896, 5379.09082], [456.320282, 165621.84375]], "ms2_explained_intensity": 0.5714}, {"metadata": {"COMPOUND_NAME": "Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "478.303000", "EXACTMASS": "455.315", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H41N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,20-,21+,22-,23-,24?,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427201", "EXTRACTSCAN": "1815", "SCANS": "704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "704", "INCHIAUX": "UBNGELXCWUPHOE-BFCYCDMHSA-N", "FORMULA": "C27H41N3O3", "SELFIES": "[C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1500900000-21af803eadc29fa59aae"}, "peaks": [[53.144669, 28513.328125], [69.774742, 4780.222168], [70.065521, 14399.875977], [72.081131, 8183.244141], [78.10585, 4405.088867], [81.070633, 5803.496582], [89.106728, 5543.035156], [92.552933, 24614.244141], [93.070412, 7911.475098], [95.08564, 9466.270508], [107.085609, 11722.34375], [109.101807, 5171.712891], [111.392303, 5751.603516], [112.086853, 13681.888672], [114.102531, 19563.189453], [116.070557, 11484.859375], [117.042191, 32888.359375], [118.334106, 5375.088379], [130.09758, 8665.251953], [132.052979, 38929.027344], [133.037308, 35257.839844], [133.060898, 6406.136719], [134.069031, 12178.931641], [135.116455, 8354.09375], [158.092102, 25612.802734], [161.132339, 6523.134277], [175.118439, 11197.49707], [178.05835, 146517.28125], [185.517242, 5074.426758], [258.598328, 5178.565918], [281.087891, 5917.014648], [342.200256, 6230.731445], [352.259155, 8671.574219], [390.943542, 6388.38916], [419.332001, 9303.242188], [460.29425, 16664.390625], [478.30188, 507285.40625], [478.377808, 115190.96875]], "ms2_explained_intensity": 0.387}, {"metadata": {"COMPOUND_NAME": "Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.299000", "EXACTMASS": "449.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-17,19-23,27H,5-15H2,1-4H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427202", "EXTRACTSCAN": "1816", "SCANS": "705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "705", "INCHIAUX": "RQYLICSFECZICS-ASBXCFNNSA-N", "FORMULA": "C26H43NO3S", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ue9-1920100000-64d4eb0765613073d24b"}, "peaks": [[67.054817, 35560.066406], [69.070442, 20648.984375], [79.054626, 36724.34375], [81.070381, 194327.859375], [83.086067, 30112.742188], [84.044922, 103746.695312], [91.054459, 59368.9375], [92.554382, 22705.613281], [93.070328, 105170.539062], [95.085899, 237149.1875], [96.089149, 11590.942383], [97.101402, 36690.710938], [101.07074, 9483.580078], [102.037407, 8313.174805], [102.055206, 68080.234375], [104.053139, 108437.101562], [105.07003, 143637.125], [107.085693, 209509.578125], [109.094261, 14262.722656], [109.101288, 178875.328125], [110.104759, 12080.197266], [113.095619, 8560.476562], [117.07, 35818.753906], [119.085777, 170951.0], [121.101151, 270586.625], [123.116753, 131655.015625], [126.669853, 8860.233398], [129.069656, 11483.101562], [129.680527, 9859.924805], [130.040192, 19002.419922], [130.049774, 340362.0], [130.059433, 19872.046875], [131.053177, 65882.875], [131.085266, 108095.90625], [133.031586, 176696.671875], [133.100967, 303567.625], [135.116623, 202289.90625], [136.119659, 24781.205078], [137.096497, 11246.347656], [137.132431, 47345.917969], [143.085602, 36092.621094], [145.100983, 118618.046875], [147.076294, 170365.921875], [147.116516, 337072.375], [147.128387, 14736.907227], [148.060165, 206042.46875], [148.07959, 32256.929688], [149.095932, 22141.685547], [149.132248, 309266.0], [150.045715, 18736.009766], [150.058121, 573502.9375], [150.135544, 25205.980469], [151.111237, 42784.398438], [151.147659, 16104.206055], [157.101181, 59656.558594], [159.103455, 11735.296875], [159.116562, 327371.53125], [161.132217, 279489.625], [163.147705, 203437.390625], [164.151276, 24122.853516], [165.126678, 8365.871094], [165.163666, 16224.060547], [171.116776, 36394.96875], [172.12413, 10284.157227], [173.132156, 325988.09375], [175.147583, 201174.265625], [176.151138, 26345.941406], [177.163651, 65892.429688], [178.167664, 9692.477539], [185.131912, 66961.265625], [187.147827, 201888.21875], [189.163559, 151118.078125], [190.167023, 21856.234375], [191.179916, 10321.267578], [199.14801, 79292.851562], [200.15535, 49521.203125], [201.163498, 108486.9375], [203.179062, 141340.046875], [213.1633, 175797.40625], [215.178726, 69594.320312], [227.178741, 151848.75], [229.194641, 26771.646484], [241.19429, 33616.847656], [243.209274, 12647.320312], [254.202972, 11782.886719], [255.209427, 24797.050781], [257.226715, 28725.574219], [259.240417, 15812.606445], [283.241333, 960778.375], [283.273712, 21622.84375], [285.257263, 158620.53125], [286.259644, 44316.214844], [301.251862, 67230.007812], [364.715912, 10782.583984], [391.301758, 14537.827148], [432.29129, 17466.742188], [432.36319, 10947.161133], [433.348724, 12949.1875], [450.308533, 1219076.125], [468.545898, 9839.869141], [550.475952, 11142.762695], [894.808716, 10859.753906]], "ms2_explained_intensity": 0.8212}, {"metadata": {"COMPOUND_NAME": "Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.303000", "EXACTMASS": "449.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-17,19-23,27H,5-15H2,1-4H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427203", "EXTRACTSCAN": "1817", "SCANS": "706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "706", "INCHIAUX": "RQYLICSFECZICS-ASBXCFNNSA-N", "FORMULA": "C26H43NO3S", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0ue9-1920100000-c5822ee8134e3cee5578"}, "peaks": [[50.03154, 31614.839844], [50.033508, 120215.5625], [55.05484, 58860.710938], [56.050079, 57447.898438], [59.380619, 26330.039062], [67.054817, 76082.132812], [69.070297, 96007.742188], [74.698608, 36002.179688], [78.371231, 33951.289062], [79.054688, 161280.140625], [81.070374, 595507.125], [83.085876, 71391.09375], [90.037643, 453224.3125], [91.054451, 223744.640625], [92.547722, 76119.6875], [92.553993, 158625.6875], [93.070267, 415783.78125], [95.085922, 542925.9375], [97.101463, 70398.765625], [100.021629, 111800.492188], [102.055267, 48877.335938], [105.070068, 585884.5625], [107.085693, 523756.53125], [109.101372, 498916.59375], [115.054138, 30701.240234], [117.07003, 179937.625], [118.032143, 217782.6875], [119.085487, 679785.125], [119.173203, 37113.1875], [120.649467, 36671.671875], [121.093117, 57663.585938], [121.10112, 702786.375], [123.116997, 246065.140625], [131.085373, 475367.71875], [132.047577, 294015.40625], [133.100952, 921005.5], [135.116608, 391265.71875], [137.096161, 50015.226562], [137.132156, 123283.117188], [143.085266, 148720.71875], [144.093063, 54827.625], [145.10083, 499746.375], [147.116501, 1122875.0], [149.095886, 95895.039062], [149.132294, 576741.25], [150.058151, 1644332.625], [151.111374, 162651.890625], [151.147568, 73947.71875], [157.10083, 247612.109375], [159.116486, 1182867.625], [159.126678, 26208.904297], [161.095627, 39445.285156], [161.132126, 889866.1875], [163.147751, 474420.625], [166.049286, 137796.703125], [171.116867, 176791.609375], [171.542618, 32934.707031], [172.122925, 39579.90625], [173.132156, 1077682.625], [175.147552, 390871.21875], [177.163696, 108670.476562], [185.132233, 269195.0], [187.147842, 680607.8125], [189.16333, 186754.640625], [199.147324, 310369.25], [200.155594, 143391.765625], [201.163147, 284570.125], [203.178055, 222266.875], [207.703918, 34818.695312], [213.163162, 564694.5625], [214.169205, 42698.613281], [215.17868, 175540.53125], [227.178741, 444879.75], [228.186646, 62095.355469], [241.194916, 64647.53125], [243.209015, 43017.175781], [255.209564, 68576.335938], [267.270081, 38515.707031], [283.241272, 3023724.75], [283.273529, 69078.992188], [285.256989, 54062.957031], [301.252289, 175786.828125], [450.302002, 2589245.0]], "ms2_explained_intensity": 0.8748}, {"metadata": {"COMPOUND_NAME": "Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "450.303000", "EXACTMASS": "449.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-17,19-23,27H,5-15H2,1-4H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427204", "EXTRACTSCAN": "1818", "SCANS": "707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "707", "INCHIAUX": "RQYLICSFECZICS-ASBXCFNNSA-N", "FORMULA": "C26H43NO3S", "SELFIES": "[C][S][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-3960100000-211676f5dc7641a1f231"}, "peaks": [[67.054703, 36231.621094], [69.070549, 12635.641602], [79.054916, 59323.992188], [81.065536, 26974.974609], [81.070419, 910668.1875], [81.074623, 12455.709961], [81.075401, 18117.345703], [83.086014, 13017.771484], [88.977867, 11205.621094], [90.037689, 99889.78125], [91.054413, 30205.060547], [92.549469, 49485.804688], [93.070251, 124812.125], [95.085854, 191260.765625], [97.101593, 29865.582031], [100.021446, 28938.382812], [105.070168, 148704.546875], [107.085808, 137723.703125], [107.238037, 10215.735352], [109.101387, 162572.703125], [109.108253, 22969.162109], [117.069801, 38671.84375], [118.03196, 61066.414062], [119.085541, 149196.1875], [121.101196, 172872.515625], [122.507736, 12181.024414], [123.116867, 79397.3125], [131.085663, 79258.765625], [132.04776, 82384.476562], [133.091202, 18909.972656], [133.100983, 235865.5625], [135.116699, 143568.84375], [137.131927, 23894.099609], [143.08522, 25579.255859], [143.150589, 11564.645508], [145.100754, 127048.101562], [147.10582, 8779.882812], [147.11647, 296468.78125], [148.04213, 34748.765625], [149.095612, 18302.851562], [149.132111, 192259.71875], [150.046021, 20992.199219], [150.05809, 357885.28125], [151.111893, 17735.066406], [157.10083, 26290.269531], [159.103271, 15731.449219], [159.116486, 298227.84375], [159.259033, 11628.479492], [161.13208, 254387.9375], [163.147659, 98058.328125], [165.163071, 20395.394531], [171.116394, 27088.15625], [173.117676, 18796.011719], [173.132156, 285145.3125], [175.14772, 179834.078125], [177.163239, 27610.583984], [183.115692, 11201.206055], [185.131607, 68888.8125], [187.147644, 313232.84375], [189.163193, 129134.820312], [191.142426, 26121.720703], [191.178955, 19413.136719], [199.147522, 75203.5], [200.155121, 26359.267578], [201.163406, 165623.59375], [203.178787, 67026.59375], [206.697449, 10880.750977], [213.163208, 124417.539062], [215.178711, 110153.007812], [217.195282, 49500.765625], [227.178711, 213934.171875], [241.194168, 46072.984375], [242.006332, 11932.116211], [255.21048, 49442.980469], [257.225891, 72075.101562], [264.256958, 14104.345703], [283.17627, 16059.883789], [283.241302, 2347735.25], [285.259735, 22101.384766], [301.251801, 194614.1875], [450.302216, 782788.625]], "ms2_explained_intensity": 0.9036}, {"metadata": {"COMPOUND_NAME": "Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.330000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5/h15-17,19-23,27H,6-14H2,1-5H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427205", "EXTRACTSCAN": "1819", "SCANS": "708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "708", "INCHIAUX": "MLGHJHCLLGQHOX-MWPZAUJUSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-2710900000-4d1dcec955bf6b11b207"}, "peaks": [[51.82658, 123934.929688], [54.480209, 115552.125], [55.05492, 409747.1875], [61.9021, 139133.484375], [64.258377, 126384.476562], [64.427788, 118431.140625], [67.054947, 1351517.625], [69.070419, 458798.90625], [70.062103, 280561.875], [70.065826, 5682811.0], [72.822868, 126682.429688], [77.499939, 125040.945312], [79.054863, 729452.625], [81.065559, 167884.578125], [81.070427, 5405162.0], [83.086067, 1210159.875], [91.054703, 483470.0], [92.552422, 1038229.8125], [93.065041, 246459.84375], [93.070297, 2841646.75], [95.079659, 212738.515625], [95.085907, 6572185.0], [95.090813, 112886.492188], [97.101387, 587441.125], [104.58078, 428104.625], [105.070107, 1766775.125], [107.085747, 4028854.75], [107.091797, 91234.5], [107.093102, 153718.921875], [109.094208, 289946.21875], [109.101372, 3711327.25], [114.054802, 297540.125], [116.070686, 16220192.0], [118.031761, 338715.53125], [119.085564, 1994630.0], [121.101189, 5132325.0], [123.116829, 2394986.0], [131.084961, 236884.625], [133.100998, 2426640.25], [135.116608, 4705935.5], [137.132446, 868404.4375], [145.101044, 506768.90625], [147.116653, 2181521.75], [149.132263, 6851173.5], [149.144363, 314753.40625], [151.147949, 297099.90625], [159.116547, 623058.75], [161.132172, 3586851.75], [161.144989, 277353.15625], [163.147614, 3805167.25], [173.132141, 610721.8125], [175.147827, 5163603.5], [175.163071, 236886.359375], [176.157303, 174721.703125], [177.1633, 1487794.0], [187.148132, 682950.125], [189.163437, 3918114.5], [201.163528, 593864.8125], [203.17926, 2699711.75], [214.015106, 185574.0625], [215.179413, 562259.5], [217.19577, 338775.59375], [229.194702, 868448.625], [243.209488, 306101.34375], [253.137115, 153796.3125], [259.240814, 620593.6875], [283.241333, 1002159.125], [283.915192, 175607.0], [284.245178, 254545.90625], [285.256653, 3481023.75], [355.050537, 153400.21875], [372.324951, 698742.0], [418.213898, 621873.5], [418.237396, 480183.25], [418.330475, 95089984.0], [418.42337, 559702.3125], [418.446869, 694974.5]], "ms2_explained_intensity": 0.4819}, {"metadata": {"COMPOUND_NAME": "Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.331000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5/h15-17,19-23,27H,6-14H2,1-5H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427206", "EXTRACTSCAN": "1820", "SCANS": "709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "709", "INCHIAUX": "MLGHJHCLLGQHOX-MWPZAUJUSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-2600900000-89110dc4d03a0e84dfdd"}, "peaks": [[55.054909, 1053435.5], [59.293079, 427800.46875], [67.054878, 2945137.0], [69.070213, 709423.875], [70.062134, 1103157.25], [70.065842, 20439160.0], [72.443611, 480175.09375], [79.05468, 2147994.25], [81.07045, 12613602.0], [83.086067, 4473821.0], [83.377792, 498868.46875], [91.054718, 1439715.125], [92.549133, 2283846.25], [92.555473, 908400.1875], [93.070328, 6942741.5], [95.085922, 14375060.0], [97.101402, 1745985.5], [104.580887, 1165323.5], [105.070282, 3190330.0], [107.085831, 7857735.5], [108.992668, 554022.5625], [109.101463, 9614544.0], [116.070717, 53981816.0], [116.07756, 1018971.125], [119.085709, 5367933.0], [121.101303, 11113847.0], [123.116821, 6306871.0], [131.085312, 697098.5], [133.101074, 4747026.0], [135.11673, 11109221.0], [137.132126, 2018298.75], [145.100815, 796905.4375], [147.116577, 6573981.5], [149.010025, 502862.8125], [149.132248, 17040534.0], [149.227097, 657530.625], [151.147476, 679108.5], [159.116699, 840381.25], [161.132324, 7752565.0], [163.147812, 10090701.0], [173.132401, 742753.0], [175.147736, 13698293.0], [177.163635, 3586985.75], [187.148727, 811877.375], [189.163513, 9746057.0], [201.162811, 963236.125], [203.17923, 6031261.0], [215.179413, 1686855.5], [217.193405, 634751.75], [229.194412, 1237145.75], [233.196167, 563018.5625], [243.209915, 891839.375], [252.188431, 562153.4375], [259.24057, 1304274.125], [285.256958, 7096562.5], [372.32489, 1293962.25], [400.320129, 1244554.0], [418.213989, 1839191.25], [418.330536, 245843952.0], [418.446808, 1926169.125]], "ms2_explained_intensity": 0.4811}, {"metadata": {"COMPOUND_NAME": "Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "418.331000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5/h15-17,19-23,27H,6-14H2,1-5H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427207", "EXTRACTSCAN": "1821", "SCANS": "710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "710", "INCHIAUX": "MLGHJHCLLGQHOX-MWPZAUJUSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-3910800000-4b0e007f87704761731e"}, "peaks": [[55.05508, 725132.9375], [55.319569, 331880.09375], [67.054771, 1594254.75], [69.013901, 339120.5], [69.07058, 560575.625], [70.062088, 744352.9375], [70.065781, 12737753.0], [72.484154, 381834.9375], [79.054573, 901661.125], [81.070412, 8856586.0], [83.086189, 1719933.375], [91.054512, 847593.0625], [92.550888, 1915485.875], [93.070236, 3740339.5], [95.079567, 401143.5625], [95.085869, 9547910.0], [96.020187, 363318.5], [97.101303, 894644.125], [105.070084, 2243887.25], [107.085747, 5542305.0], [109.101257, 7272327.5], [110.57975, 395885.15625], [116.070679, 29496096.0], [116.082657, 481981.6875], [119.085426, 3311737.75], [121.10125, 6423689.0], [123.11676, 3666205.5], [131.085419, 533562.0625], [133.100861, 3396431.25], [135.116562, 6375890.0], [137.132233, 1581559.625], [145.101028, 641613.4375], [147.116577, 4342336.5], [149.132233, 10117384.0], [151.147644, 389085.46875], [159.116547, 771644.0], [161.131927, 5247910.5], [163.147842, 5548959.0], [173.131897, 613110.5], [173.588272, 412586.65625], [175.147736, 7252481.5], [177.163971, 1731845.375], [187.147598, 627423.1875], [189.163452, 6099920.5], [201.163528, 605005.125], [202.042953, 359410.84375], [203.178848, 3472347.25], [215.179001, 1312704.75], [217.194748, 463256.53125], [229.195007, 897333.5], [259.241577, 1180165.125], [283.242188, 1079616.75], [285.257355, 5123529.0], [286.80777, 357286.6875], [323.8862, 474475.25], [386.552002, 408918.625], [418.330414, 112192960.0]], "ms2_explained_intensity": 0.5861}, {"metadata": {"COMPOUND_NAME": "Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "440.312000", "EXACTMASS": "417.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5/h15-17,19-23,27H,6-14H2,1-5H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427208", "EXTRACTSCAN": "1822", "SCANS": "711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "711", "INCHIAUX": "MLGHJHCLLGQHOX-MWPZAUJUSA-N", "FORMULA": "C26H43NO3", "SELFIES": "[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-2900800000-87f787fd7ce881d8d99e"}, "peaks": [[59.50922, 4076.413574], [61.924919, 4183.016113], [72.662666, 4758.332031], [78.729683, 4355.402832], [81.07032, 14991.580078], [91.161789, 4519.618652], [92.547867, 9501.862305], [92.554169, 14033.786133], [93.070198, 15773.625], [95.085991, 23115.123047], [105.069847, 6782.428223], [107.08567, 13449.100586], [109.101273, 14318.567383], [109.738823, 4419.223633], [109.803017, 5159.632324], [110.071449, 86057.859375], [119.085297, 5213.775879], [121.10112, 15529.239258], [133.100815, 11882.895508], [135.116608, 17867.316406], [135.195404, 4988.105957], [147.116486, 17016.542969], [149.131821, 10733.819336], [156.076477, 125570.734375], [161.131485, 11617.957031], [172.105225, 5925.049316], [175.148239, 12396.960938], [181.193802, 4899.819336], [181.58667, 5491.442383], [183.24028, 4763.707031], [189.163681, 8107.204102], [285.257202, 10290.749023], [313.641235, 5389.410645], [345.337463, 5420.419922], [440.31665, 361282.21875]], "ms2_explained_intensity": 0.3948}, {"metadata": {"COMPOUND_NAME": "Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.321000", "EXACTMASS": "446.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H42N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-16,18-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,18-,19+,20-,21-,22?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427209", "EXTRACTSCAN": "1823", "SCANS": "712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "712", "INCHIAUX": "DBBQLIVXDARBGN-NVOZWJLSSA-N", "FORMULA": "C26H42N2O4", "SELFIES": "[C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001j-1930200000-ba8c8202e3c20e9a1b03"}, "peaks": [[66.911987, 4212.552246], [67.054832, 13315.02832], [69.070541, 12304.967773], [74.024193, 18749.078125], [79.054604, 21277.697266], [79.280457, 4953.789062], [81.070457, 78880.125], [83.085983, 8600.827148], [87.055809, 78841.625], [88.039673, 10709.00293], [91.054703, 22055.753906], [92.55024, 32180.572266], [93.070358, 39315.828125], [95.085953, 68246.085938], [97.101578, 13998.691406], [103.577339, 6153.564453], [105.070129, 112936.296875], [107.085747, 75582.179688], [109.101433, 89092.945312], [116.034393, 17154.453125], [117.070168, 28872.291016], [119.085579, 69962.203125], [121.101227, 56086.882812], [123.080002, 5915.712402], [123.117142, 36119.488281], [129.069489, 5916.055664], [130.100037, 5247.787109], [131.085358, 78644.445312], [133.060608, 550882.1875], [133.100998, 150540.5625], [135.116806, 63854.25], [137.095764, 8676.481445], [137.132217, 14848.073242], [143.085205, 24294.28125], [144.09314, 7002.578613], [145.100906, 89706.195312], [147.10672, 4028.892822], [147.116486, 161263.671875], [149.023849, 10213.174805], [149.132095, 112716.429688], [151.111053, 7531.320801], [157.100632, 35806.425781], [159.116577, 141721.6875], [161.13208, 126467.539062], [163.147583, 37613.542969], [165.163605, 17463.0625], [171.116837, 24420.679688], [173.13208, 147034.5625], [175.148148, 60593.042969], [177.163544, 12360.802734], [179.178635, 8537.152344], [185.131851, 27112.998047], [187.147919, 90814.210938], [189.163437, 26111.824219], [199.148056, 45372.222656], [200.15593, 25815.652344], [201.163055, 60320.566406], [203.178757, 16259.426758], [213.163162, 122015.992188], [215.179138, 44848.996094], [217.194382, 11706.924805], [227.178818, 86169.5], [241.194473, 11348.645508], [250.831879, 6092.587891], [254.20163, 7144.508789], [255.209503, 13819.15332], [257.225555, 60774.117188], [283.209106, 13899.878906], [283.241333, 573547.9375], [283.27417, 13219.176758], [283.460907, 5999.439941], [315.266998, 27697.998047], [447.320435, 705836.6875], [473.049805, 6754.780273], [667.961731, 7412.609863], [719.217651, 11337.179688]], "ms2_explained_intensity": 0.8334}, {"metadata": {"COMPOUND_NAME": "Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.321000", "EXACTMASS": "446.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H42N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-16,18-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,18-,19+,20-,21-,22?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427210", "EXTRACTSCAN": "1824", "SCANS": "713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "713", "INCHIAUX": "DBBQLIVXDARBGN-NVOZWJLSSA-N", "FORMULA": "C26H42N2O4", "SELFIES": "[C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000t-2930300000-9c4c8cda340e329fb398"}, "peaks": [[67.05481, 7968.147461], [69.070633, 5684.695312], [73.42469, 4464.264648], [79.05455, 7688.668457], [81.070473, 68679.523438], [84.044769, 27910.671875], [84.081284, 68901.429688], [91.054428, 11174.624023], [92.550659, 27834.496094], [93.070412, 26556.816406], [95.085938, 42904.921875], [97.10173, 11063.066406], [101.071007, 6745.333496], [105.069939, 36361.628906], [107.085701, 36082.558594], [109.101471, 33289.691406], [117.069763, 7485.45752], [119.085579, 39651.03125], [121.100952, 37932.851562], [123.116737, 15301.349609], [130.049759, 156435.0625], [130.086227, 102507.0], [131.085678, 27263.722656], [133.100983, 61314.175781], [133.177002, 5687.290527], [135.116531, 32804.609375], [137.095978, 5522.751953], [140.0914, 5532.830566], [145.101273, 38791.230469], [147.064896, 10591.838867], [147.076263, 169832.796875], [147.114212, 93096.445312], [149.023163, 10221.712891], [149.132431, 50541.914062], [151.111374, 10554.435547], [157.100632, 14105.836914], [159.116547, 79237.476562], [161.132217, 57472.191406], [162.172211, 6021.536621], [163.146942, 25750.054688], [171.116653, 10532.356445], [173.132446, 66796.546875], [175.147568, 27163.216797], [185.132141, 15359.255859], [187.147797, 56668.253906], [189.16333, 14444.711914], [199.147659, 15926.013672], [200.15596, 7912.69873], [201.16301, 40211.875], [203.179718, 9886.722656], [213.163528, 36398.132812], [215.16124, 6116.79834], [215.179352, 18576.386719], [217.193954, 9196.494141], [227.177795, 44248.347656], [255.208466, 6013.220215], [283.209137, 7920.464355], [283.241333, 284889.15625], [283.273499, 6347.82373], [301.252594, 28071.972656], [429.347626, 15272.095703], [430.330017, 19164.607422], [447.316223, 282570.375], [447.35965, 291905.125], [539.802124, 6502.470215], [692.392212, 6498.182129], [760.809204, 7231.959961], [873.950745, 6242.678711]], "ms2_explained_intensity": 0.7514}, {"metadata": {"COMPOUND_NAME": "Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "447.321000", "EXACTMASS": "446.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C26H42N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-16,18-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,18-,19+,20-,21-,22?,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:1974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427211", "EXTRACTSCAN": "1825", "SCANS": "714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "714", "INCHIAUX": "DBBQLIVXDARBGN-NVOZWJLSSA-N", "FORMULA": "C26H42N2O4", "SELFIES": "[C][C][Branch1][P][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1930100000-b5148b49bae9c3a346c8"}, "peaks": [[53.00597, 3849.67749], [63.19035, 4445.543945], [67.054863, 8423.917969], [71.253822, 4573.097656], [74.024231, 9853.416992], [79.054657, 11857.25], [81.070457, 55109.367188], [82.521919, 5315.237305], [87.055908, 32088.726562], [91.054703, 18739.181641], [92.549896, 23867.828125], [93.070351, 31885.619141], [95.085762, 36800.800781], [102.037262, 15368.302734], [103.040741, 6679.505859], [105.070129, 66532.679688], [106.5233, 5710.464844], [107.085831, 43903.113281], [109.10128, 37776.460938], [116.034363, 11958.487305], [117.069801, 13818.756836], [119.085327, 40645.15625], [121.101227, 32343.136719], [123.116852, 9341.985352], [131.085236, 43313.757812], [132.269089, 4946.709473], [133.060638, 231716.046875], [133.100952, 71828.398438], [135.116608, 21837.769531], [143.085281, 16722.949219], [145.100952, 49699.507812], [147.116486, 62087.472656], [149.023254, 9647.143555], [149.075684, 4893.5], [149.132507, 49602.53125], [157.100937, 22274.535156], [159.116501, 67985.71875], [161.132065, 56715.824219], [163.148071, 8945.120117], [171.116089, 13799.051758], [173.132095, 62779.070312], [175.147232, 25965.347656], [177.162842, 6334.212402], [185.132141, 24116.066406], [187.147507, 45118.621094], [189.16301, 11068.891602], [199.148041, 26767.501953], [200.155411, 12003.821289], [201.163879, 33314.242188], [203.178955, 6791.254883], [213.163589, 45976.546875], [215.178406, 37697.339844], [227.178802, 72399.359375], [241.194199, 5349.583496], [245.988968, 4963.519043], [257.226379, 21125.792969], [283.194519, 6411.408691], [283.241241, 216552.59375], [315.268066, 12239.019531], [339.227325, 5806.990234], [364.857086, 5938.585938], [417.261658, 7751.940918], [447.264648, 8179.724609], [447.321381, 124216.96875]], "ms2_explained_intensity": 0.8931}, {"metadata": {"COMPOUND_NAME": "Isoleucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "434.362000", "EXACTMASS": "433.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H47NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-24,28-29H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,19+,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427212", "EXTRACTSCAN": "1826", "SCANS": "715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "715", "FORMULA": "C27H47NO3", "INCHIAUX": "ISZNVIZNDDGIGR-ZWVIKMMQSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-4910400000-48fefa9a700e9fcf898c"}, "peaks": [[51.01767, 16493.748047], [53.34539, 15603.438477], [54.433632, 17710.332031], [55.054981, 43718.832031], [56.805981, 16040.640625], [66.122231, 22641.238281], [67.054947, 105570.929688], [67.387863, 17395.722656], [69.070534, 104228.429688], [75.288841, 19292.140625], [79.054604, 86292.710938], [81.066116, 36851.523438], [81.070442, 452157.34375], [83.085999, 123051.609375], [86.091667, 34364.703125], [86.096916, 997571.0], [87.974083, 17907.279297], [91.054558, 90985.554688], [92.547928, 42126.742188], [92.553993, 71632.476562], [92.852562, 17870.480469], [93.070236, 320568.5625], [95.085892, 614482.625], [97.101593, 40217.988281], [102.831741, 19692.554688], [104.053169, 50494.957031], [105.070084, 151817.703125], [107.085732, 368337.40625], [109.101303, 461065.53125], [109.225723, 20001.904297], [118.154167, 22740.318359], [119.085518, 214431.953125], [121.101151, 476912.9375], [123.116837, 231270.0625], [128.997406, 21148.761719], [132.047302, 20444.939453], [132.101761, 1078572.5], [133.100906, 250025.515625], [135.116638, 524745.5625], [137.132355, 70007.382812], [142.104568, 24765.462891], [145.100952, 48671.183594], [147.116638, 274583.40625], [149.132294, 695377.5625], [159.116394, 61100.539062], [161.132019, 301991.34375], [163.147644, 470696.34375], [173.131927, 42206.695312], [175.135986, 20465.554688], [175.147797, 704678.25], [175.163071, 33881.300781], [177.163544, 207263.71875], [187.147552, 30177.064453], [189.16362, 350684.71875], [191.17952, 36767.027344], [201.163086, 93020.367188], [203.179047, 299564.625], [215.178711, 81721.210938], [217.196014, 25538.214844], [219.927963, 22563.914062], [229.194214, 49462.835938], [243.210556, 34063.605469], [259.241394, 95128.085938], [283.242493, 25268.949219], [285.257019, 603553.125], [303.268524, 26478.443359], [388.356567, 36693.769531], [400.444244, 20280.824219], [434.30838, 248270.25], [434.361725, 3376322.5]], "ms2_explained_intensity": 0.7217}, {"metadata": {"COMPOUND_NAME": "Isoleucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "434.362000", "EXACTMASS": "433.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H47NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-24,28-29H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,19+,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b1.mzML:scan:2221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427213", "EXTRACTSCAN": "1827", "SCANS": "716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "716", "FORMULA": "C27H47NO3", "INCHIAUX": "ISZNVIZNDDGIGR-ZWVIKMMQSA-N", "SELFIES": "[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-3910400000-45fcffad5d8ea0340cf2"}, "peaks": [[50.4935, 115350.4375], [52.711731, 109224.695312], [55.054958, 359390.875], [58.795212, 101499.570312], [61.870461, 111533.164062], [67.054916, 962290.8125], [69.070473, 789413.5625], [69.941963, 118530.351562], [79.054626, 642000.0625], [81.070427, 4132510.25], [82.532333, 141368.171875], [83.08596, 1037027.875], [85.674294, 152741.984375], [86.096916, 7293590.5], [91.054642, 447448.5], [92.550346, 619560.625], [93.070358, 2185329.0], [95.079697, 134481.25], [95.085907, 5356430.0], [97.101562, 548989.9375], [105.06987, 1278891.625], [107.079048, 253369.15625], [107.085747, 3008854.0], [109.101387, 2860673.25], [119.085678, 1596956.375], [121.093277, 267413.5625], [121.101227, 3827381.5], [123.11692, 2167378.5], [128.126266, 148624.5625], [131.085892, 159444.734375], [132.101761, 8641475.0], [132.109955, 174146.453125], [133.101028, 1701409.5], [135.106033, 177282.8125], [135.116592, 4135418.25], [137.131729, 840866.375], [145.10112, 233946.46875], [145.763718, 128686.4375], [146.991577, 142747.234375], [147.116653, 2156785.25], [149.132248, 6169589.5], [152.446411, 140986.796875], [159.116302, 334502.9375], [161.132263, 2869499.5], [163.14769, 3491165.5], [173.132507, 362622.28125], [175.14772, 4367316.0], [177.16333, 1589344.5], [187.148148, 307867.25], [189.163406, 4017430.75], [191.179474, 216221.03125], [201.163513, 386373.84375], [203.17926, 2514009.25], [215.178741, 773077.4375], [217.195389, 374012.59375], [229.194839, 678159.875], [259.241547, 894621.5], [285.256714, 5288088.5], [339.407837, 129722.390625], [388.358246, 421969.125], [434.361816, 30110654.0]], "ms2_explained_intensity": 0.7225}, {"metadata": {"COMPOUND_NAME": "Leucine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.315000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CC(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C25H41NO3/c1-15(2)13-21(23(28)29)26-22-8-7-19-18-6-5-16-14-17(27)9-11-24(16,3)20(18)10-12-25(19,22)4/h5,15,17-22,26-27H,6-14H2,1-4H3,(H,28,29)/t17-,18?,19?,20?,21?,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427214", "EXTRACTSCAN": "1828", "SCANS": "717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "717", "FORMULA": "C25H41NO3", "INCHIAUX": "DRVWOOGWHXKBJF-UUSOXFGISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][Branch2][Ring2][Ring1][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-1910500000-3ad745956477907ace7b"}, "peaks": [[55.054699, 29712.759766], [55.943279, 7531.12207], [59.973549, 7696.453125], [63.467709, 7755.679688], [65.039017, 10686.580078], [67.054939, 130675.59375], [69.070137, 42028.554688], [79.054787, 123737.335938], [81.07045, 447612.625], [81.075127, 9889.976562], [81.57592, 8649.386719], [82.187218, 9574.193359], [83.049248, 19402.400391], [83.085663, 18942.158203], [86.096916, 487001.75], [89.532356, 8788.996094], [91.049248, 18164.509766], [91.054619, 296089.34375], [92.5485, 20386.027344], [92.554466, 23297.990234], [93.070297, 315142.9375], [95.049179, 11571.15625], [95.085938, 258020.25], [97.064796, 28062.115234], [97.101303, 15227.211914], [99.613823, 10301.46582], [99.871719, 8676.264648], [101.077019, 19060.296875], [103.054352, 11410.931641], [105.070129, 550524.75], [106.270218, 10111.378906], [107.078308, 13544.224609], [107.085693, 367492.28125], [109.065033, 24518.205078], [109.094543, 11053.186523], [109.101357, 190685.625], [117.070007, 257848.5625], [119.085571, 366658.25], [121.093277, 17888.570312], [121.101227, 249307.78125], [123.080147, 21821.644531], [123.116837, 111892.210938], [128.062057, 13327.326172], [129.069885, 52922.996094], [130.077408, 40959.527344], [131.085388, 453425.625], [131.093719, 6308.424805], [132.101746, 635323.75], [132.110184, 12608.066406], [133.100983, 974628.3125], [133.109451, 15042.169922], [133.115753, 11959.820312], [135.116623, 286039.96875], [135.125259, 6162.595215], [137.131989, 20880.623047], [141.060593, 9252.117188], [142.077347, 11454.397461], [143.085175, 156112.09375], [144.081741, 19332.728516], [144.093185, 68000.820312], [145.100937, 1341166.25], [145.112823, 18163.166016], [147.116516, 904542.75], [147.133667, 13069.847656], [149.132217, 133648.390625], [151.111267, 43785.140625], [155.06076, 18047.080078], [156.067673, 32970.296875], [157.075882, 12912.537109], [157.100983, 184206.125], [159.116547, 1377375.5], [160.075699, 11976.759766], [161.132111, 313754.1875], [163.11142, 197301.578125], [163.148087, 24496.878906], [171.054092, 15940.201172], [171.11647, 122587.046875], [172.062988, 17110.308594], [172.12384, 12051.553711], [173.132095, 283400.125], [174.091568, 13260.169922], [175.147644, 111674.65625], [177.127258, 34403.144531], [185.132126, 198263.671875], [187.08609, 50393.617188], [187.147552, 103447.429688], [189.163513, 66659.828125], [199.14769, 322318.0], [199.166763, 12115.861328], [200.156738, 13113.391602], [201.163147, 16175.058594], [213.163177, 317635.03125], [215.179184, 34331.261719], [226.171295, 14896.640625], [227.179153, 58469.5], [246.101807, 52027.0625], [247.110886, 32865.296875], [255.186203, 10459.948242], [255.210083, 848432.4375], [259.111237, 29320.681641], [260.119476, 30726.896484], [273.22226, 18767.074219], [274.098267, 41609.316406], [275.104584, 108103.109375], [275.131042, 12067.810547], [288.112152, 96790.6875], [289.120117, 265703.40625], [290.127991, 272720.71875], [291.101288, 15665.882812], [302.130341, 26717.833984], [358.309753, 376420.96875], [404.116302, 15677.050781], [404.144501, 24100.953125], [404.199432, 738861.6875], [404.262909, 86069.890625], [404.31488, 6418844.0]], "ms2_explained_intensity": 0.6632}, {"metadata": {"COMPOUND_NAME": "Serotonin_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.315000", "EXACTMASS": "448.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3c[nH]c4ccc(O)cc34)CCC12", "INCHI": "InChI=1S/C29H40N2O2/c1-28-12-9-21(33)15-19(28)3-5-22-24-6-8-27(29(24,2)13-10-25(22)28)30-14-11-18-17-31-26-7-4-20(32)16-23(18)26/h3-4,7,16-17,21-22,24-25,27,30-33H,5-6,8-15H2,1-2H3/t21-,22?,24?,25?,27?,28?,29?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427215", "EXTRACTSCAN": "1829", "SCANS": "718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "718", "FORMULA": "C29H40N2O2", "INCHIAUX": "RBBRNVLIRXRGOG-RUFAYMKPSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]", "SPLASH": "splash10-03fs-0952300000-8e4ad41b5f600a09942e"}, "peaks": [[71.770508, 4496.230469], [72.250473, 5549.429688], [81.07058, 5728.037598], [82.332497, 5376.238281], [86.808739, 4488.092773], [92.547974, 10125.006836], [92.554123, 19518.058594], [93.070572, 5660.687988], [94.291153, 4616.650879], [105.069778, 8242.516602], [115.054382, 6743.514648], [117.069489, 6652.996094], [119.085297, 8146.134766], [119.445259, 5696.300781], [132.080536, 16293.797852], [133.101105, 10182.783203], [135.115784, 5284.940918], [142.064972, 6613.076172], [143.072922, 5548.036133], [144.080307, 42129.417969], [145.100906, 14685.979492], [147.116028, 9641.675781], [148.075729, 6370.659668], [148.108673, 4670.918945], [155.060211, 9258.705078], [157.100845, 7293.910156], [159.067856, 17733.587891], [159.116257, 16267.765625], [160.075287, 399371.78125], [160.089127, 10215.654297], [161.106506, 8140.841309], [161.916031, 5410.27002], [171.116898, 5524.754883], [173.070908, 25294.515625], [174.091003, 117595.617188], [187.086594, 8224.111328], [197.134354, 5445.961914], [199.147705, 8760.924805], [215.117752, 7719.244629], [253.19426, 14933.870117], [255.210144, 16375.442383], [271.204071, 6477.599609], [275.104889, 20789.298828], [276.112579, 245665.78125], [276.135986, 5038.65332], [290.127869, 152222.65625], [302.246948, 196880.40625], [318.242401, 8958.40332], [449.196991, 56195.53125], [449.26236, 12587.705078], [449.314636, 281862.125], [581.452942, 5734.662598], [753.234741, 7055.090332]], "ms2_explained_intensity": 0.7726}, {"metadata": {"COMPOUND_NAME": "Serotonin_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "449.315000", "EXACTMASS": "448.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3c[nH]c4ccc(O)cc34)CCC12", "INCHI": "InChI=1S/C29H40N2O2/c1-28-12-9-21(33)15-19(28)3-5-22-24-6-8-27(29(24,2)13-10-25(22)28)30-14-11-18-17-31-26-7-4-20(32)16-23(18)26/h3-4,7,16-17,21-22,24-25,27,30-33H,5-6,8-15H2,1-2H3/t21-,22?,24?,25?,27?,28?,29?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:2197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427216", "EXTRACTSCAN": "1830", "SCANS": "719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "719", "FORMULA": "C29H40N2O2", "INCHIAUX": "RBBRNVLIRXRGOG-RUFAYMKPSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]", "SPLASH": "splash10-0006-0910100000-f6f249b0797d426fc4a4"}, "peaks": [[67.054947, 7133.250488], [69.92308, 4813.646973], [77.081779, 4547.235352], [79.04213, 30930.679688], [80.050049, 11089.149414], [80.387672, 4752.758301], [81.070312, 23243.517578], [91.054573, 16907.816406], [92.550903, 39979.742188], [93.070343, 30387.886719], [95.085892, 14173.470703], [105.069931, 28572.617188], [107.036598, 29402.757812], [107.085518, 19027.509766], [108.044571, 24682.539062], [109.101013, 9376.879883], [111.031563, 49030.050781], [117.070053, 40424.109375], [119.0858, 27413.230469], [121.039619, 18096.037109], [121.101173, 21869.904297], [129.000336, 6043.085938], [129.261703, 5560.053711], [130.065002, 15432.936523], [131.085266, 35080.421875], [132.080643, 21806.927734], [133.101044, 71161.601562], [135.116547, 23108.380859], [143.072739, 14847.753906], [143.08461, 5856.57373], [144.080536, 1043534.4375], [145.064301, 7849.682617], [145.101013, 104593.5625], [147.116409, 90281.742188], [148.07518, 11074.473633], [149.132141, 9838.018555], [155.060257, 7335.833496], [157.101089, 18320.945312], [159.092072, 6725.554688], [159.116547, 86476.765625], [161.13205, 15648.146484], [163.111069, 12434.87793], [171.115875, 11625.477539], [173.131836, 25315.9375], [175.146927, 6029.958008], [185.132172, 16748.074219], [187.147491, 5948.132324], [193.506744, 5133.701172], [199.12236, 5789.062988], [199.14801, 24459.849609], [213.164368, 25596.912109], [227.179047, 6062.88916], [243.94577, 5852.553223], [253.194183, 13240.68457], [255.183029, 10042.683594], [255.209808, 171731.859375], [255.235214, 12152.851562], [288.231415, 103654.867188], [297.708618, 5744.105469], [317.422424, 5910.749512], [318.242004, 86092.210938], [352.262543, 5749.921875], [380.256165, 39385.230469], [410.2789, 76872.4375], [431.304901, 77004.757812], [449.313934, 111433.085938]], "ms2_explained_intensity": 0.8989}, {"metadata": {"COMPOUND_NAME": "Taurine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "398.235000", "EXACTMASS": "397.229", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCS(=O)(=O)O)CCC12", "INCHI": "InChI=1S/C21H35NO4S/c1-20-9-7-15(23)13-14(20)3-4-16-17-5-6-19(22-11-12-27(24,25)26)21(17,2)10-8-18(16)20/h3,15-19,22-23H,4-13H2,1-2H3,(H,24,25,26)/t15-,16?,17?,18?,19?,20?,21?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427217", "EXTRACTSCAN": "1831", "SCANS": "720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "720", "FORMULA": "C21H35NO4S", "INCHIAUX": "CXYZODUGYVNEHN-ZUNBRJIESA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][Ring1][P][Ring1][=N]", "SPLASH": "splash10-0002-1914000000-c46ea417fe0d139b9746"}, "peaks": [[51.091049, 3673.26416], [65.251907, 4049.061768], [67.054817, 6250.312012], [69.070282, 4423.220703], [75.092003, 14996.318359], [79.054672, 11722.232422], [81.070419, 30326.470703], [91.05481, 26809.892578], [92.552223, 20668.847656], [93.070053, 22352.511719], [95.085579, 18278.041016], [105.070168, 40042.515625], [107.085716, 27009.326172], [108.011757, 7516.918457], [109.101212, 12275.81543], [110.059807, 5671.790039], [117.069862, 24114.224609], [119.085648, 28122.308594], [121.064468, 11853.759766], [121.101151, 27230.169922], [122.059753, 16956.876953], [123.116753, 7963.58252], [126.012848, 7112.700195], [126.021858, 131181.28125], [131.085403, 27660.480469], [133.100876, 71276.171875], [135.116364, 20658.726562], [135.785873, 5147.647461], [136.075409, 12254.662109], [143.08522, 13840.506836], [144.081161, 7545.654297], [144.093323, 6598.56543], [145.100937, 95710.40625], [147.116562, 71556.195312], [149.132172, 9801.859375], [151.075119, 6915.479004], [157.100494, 16435.171875], [159.116592, 101531.359375], [161.131653, 21940.755859], [163.110672, 13375.285156], [171.116318, 15367.349609], [173.1315, 24770.373047], [174.091202, 9003.651367], [185.131805, 16933.138672], [187.147827, 5301.722656], [189.163712, 6431.503906], [199.147858, 23686.457031], [213.162964, 24086.744141], [255.210022, 89518.414062], [354.17157, 5122.266602], [380.25708, 9507.841797], [398.233704, 460081.625]], "ms2_explained_intensity": 0.6187}, {"metadata": {"COMPOUND_NAME": "homoarginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.346000", "EXACTMASS": "460.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(=N)NCCCC[C@H](N)C(=O)O)CCC12", "INCHI": "InChI=1S/C26H44N4O3/c1-25-12-10-17(31)15-16(25)6-7-18-19-8-9-22(26(19,2)13-11-20(18)25)30-24(28)29-14-4-3-5-21(27)23(32)33/h6,17-22,31H,3-5,7-15,27H2,1-2H3,(H,32,33)(H3,28,29,30)/t17-,18?,19?,20?,21-,22?,25?,26?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427218", "EXTRACTSCAN": "1832", "SCANS": "721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "721", "INCHIAUX": "BQQSMLUDDKZYQP-PHSUHSQWSA-N", "FORMULA": "C26H44N4O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]", "SPLASH": "splash10-03di-3900800000-efadec26088f4b384a7b"}, "peaks": [[50.294041, 4267.705078], [51.253399, 5274.343262], [51.258121, 7718.432617], [51.2607, 65324.175781], [51.59499, 4665.953125], [56.050072, 6023.362793], [59.732521, 4311.621582], [60.05619, 8822.875977], [63.85004, 4701.862793], [64.254181, 4002.974609], [67.054764, 12377.930664], [69.070457, 8136.361328], [79.054451, 8523.125], [81.070267, 24538.121094], [84.081306, 206024.75], [85.065376, 31546.796875], [86.096947, 60315.015625], [90.85157, 5338.795898], [91.054466, 30941.880859], [92.553917, 17718.128906], [93.070137, 19608.738281], [95.060654, 7109.625977], [95.085808, 9007.555664], [99.092003, 5309.078125], [102.091637, 11204.441406], [105.069946, 31913.371094], [107.085602, 15113.299805], [109.10141, 10000.931641], [111.091713, 16684.675781], [112.075706, 24879.585938], [112.086807, 8615.246094], [115.33474, 6755.839844], [116.278954, 5218.944824], [117.069847, 12107.738281], [118.740837, 5711.007812], [119.049316, 18103.083984], [119.085564, 18254.863281], [121.039284, 18723.140625], [121.064743, 6358.526855], [121.101051, 9857.62207], [126.10257, 60022.148438], [127.086197, 23255.513672], [128.118149, 121374.625], [129.102203, 19637.736328], [130.077606, 5770.049805], [130.0858, 28499.222656], [131.08577, 28367.425781], [133.100906, 46306.882812], [135.116577, 13182.741211], [136.086502, 8661.09668], [138.065781, 29657.103516], [138.979416, 5634.816406], [143.085251, 6730.46582], [144.081146, 12406.787109], [144.112915, 604742.5], [145.100845, 54185.824219], [147.116638, 44604.0], [147.447617, 5983.027832], [151.075348, 45387.53125], [154.097244, 22319.009766], [155.081955, 7191.115723], [157.101242, 11535.349609], [159.116608, 67374.117188], [161.131683, 11969.168945], [163.111496, 10412.895508], [172.107697, 58411.886719], [173.132172, 16407.5625], [175.147903, 6887.937012], [185.132324, 12067.410156], [199.147614, 13947.113281], [208.144073, 28906.355469], [213.163284, 16904.837891], [255.21051, 25893.373047], [311.10199, 50988.070312], [312.143921, 7545.644531], [358.309296, 30910.3125], [398.318726, 6117.146484], [401.315735, 61077.171875], [402.299866, 11591.087891], [409.037933, 6555.055664], [417.357483, 26449.699219], [419.323425, 8313.133789], [444.319977, 21733.517578], [461.171204, 75281.5625], [461.289154, 44883.304688], [461.347076, 1230976.0]], "ms2_explained_intensity": 0.5934}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "394.310000", "EXACTMASS": "393.303", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3ccccc3)CCC12", "INCHI": "InChI=1S/C27H39NO/c1-26-15-12-21(29)18-20(26)8-9-22-23-10-11-25(27(23,2)16-13-24(22)26)28-17-14-19-6-4-3-5-7-19/h3-8,21-25,28-29H,9-18H2,1-2H3/t21-,22?,23?,24?,25?,26?,27?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:2049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427219", "EXTRACTSCAN": "1833", "SCANS": "722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "722", "FORMULA": "C27H39NO", "INCHIAUX": "FKICKOCFCLDMPJ-CANLUVOMSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][Ring1][#C]", "SPLASH": "splash10-0006-1709000000-dafab45da9bc7c2f6338"}, "peaks": [[55.05505, 32065.191406], [60.840851, 13979.439453], [63.454681, 15222.558594], [64.415527, 15072.091797], [65.667122, 14361.095703], [67.055038, 154714.46875], [68.359863, 17733.945312], [69.070419, 56716.582031], [77.03923, 27609.910156], [79.054718, 192568.84375], [81.065559, 22848.882812], [81.070419, 641549.1875], [81.074318, 14709.546875], [83.049767, 27317.367188], [83.08593, 38382.480469], [84.906967, 15178.302734], [91.054657, 314694.53125], [92.550613, 104852.984375], [93.070297, 476572.40625], [95.081131, 12156.0], [95.085907, 399590.34375], [97.065201, 39424.71875], [97.101578, 31433.933594], [98.575493, 38715.90625], [100.773438, 16124.838867], [103.054619, 26918.517578], [105.070107, 2792813.0], [107.085762, 521656.4375], [107.093163, 20326.535156], [109.064636, 25236.042969], [109.101372, 248752.84375], [117.069992, 374838.0], [119.085579, 562505.75], [121.101227, 434253.59375], [121.110199, 21551.583984], [122.096443, 1142845.25], [123.080223, 23178.974609], [123.116814, 208473.53125], [129.069855, 69097.65625], [130.077408, 53181.582031], [131.085358, 658550.875], [133.100983, 1426409.125], [135.116638, 443769.65625], [137.095596, 30844.078125], [137.132355, 46527.859375], [143.085114, 162583.359375], [144.081909, 29810.390625], [144.093094, 85137.226562], [145.100952, 2038885.875], [147.107086, 19999.222656], [147.116486, 1295877.25], [149.132126, 239244.4375], [151.111435, 85961.171875], [154.559891, 17086.996094], [157.100769, 312252.15625], [159.116531, 2301954.25], [161.11882, 34126.570312], [161.132111, 541263.75], [161.144897, 34122.648438], [163.111267, 330980.15625], [163.124298, 28098.669922], [163.147568, 24610.761719], [167.32814, 17678.207031], [171.116562, 183724.40625], [173.132141, 504148.8125], [174.090836, 139006.109375], [175.147842, 210901.390625], [177.127533, 54236.355469], [185.132462, 269989.78125], [187.148041, 180978.8125], [189.163727, 89674.648438], [198.139709, 18306.720703], [199.129074, 18039.804688], [199.133453, 11415.459961], [199.147751, 534583.625], [200.154587, 27789.365234], [201.162918, 39176.566406], [203.183136, 20208.666016], [213.16333, 496940.34375], [215.179749, 33356.917969], [221.107132, 162937.640625], [227.178146, 92766.835938], [243.016464, 19491.587891], [255.182602, 33361.480469], [255.210114, 1002572.625], [255.238617, 24008.195312], [259.737762, 18719.384766], [284.118622, 18164.414062], [298.016449, 19352.472656], [302.245605, 34898.644531], [394.202362, 170849.46875], [394.224243, 127221.140625], [394.30957, 22596506.0], [394.394928, 108612.640625], [394.416534, 161174.40625], [394.446838, 56985.585938], [500.336823, 19831.699219]], "ms2_explained_intensity": 0.4844}, {"metadata": {"COMPOUND_NAME": "Tryptamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.320000", "EXACTMASS": "432.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3c[nH]c4ccccc34)CCC12", "INCHI": "InChI=1S/C29H40N2O/c1-28-14-11-21(32)17-20(28)7-8-23-24-9-10-27(29(24,2)15-12-25(23)28)30-16-13-19-18-31-26-6-4-3-5-22(19)26/h3-7,18,21,23-25,27,30-32H,8-17H2,1-2H3/t21-,23?,24?,25?,27?,28?,29?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427220", "EXTRACTSCAN": "1834", "SCANS": "723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "723", "FORMULA": "C29H40N2O", "INCHIAUX": "UUGJYKDLUZPPHN-IHHSBCDYSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C]", "SPLASH": "splash10-0f7o-0924400000-9b119267a1a9d1e53302"}, "peaks": [[67.054893, 34511.730469], [70.06572, 64117.25], [75.560577, 22649.136719], [78.092972, 13977.895508], [79.054672, 26307.929688], [81.07045, 178212.21875], [91.054626, 67655.132812], [92.550247, 76473.546875], [93.070343, 101661.070312], [95.08577, 107041.4375], [97.064796, 17509.658203], [103.054382, 21716.869141], [105.070122, 141656.65625], [107.085693, 147859.9375], [108.327942, 16661.777344], [109.064758, 25761.78125], [109.101303, 131230.828125], [113.233803, 14741.625977], [115.054108, 39924.152344], [117.05674, 23613.853516], [117.069923, 316775.28125], [118.06514, 142787.359375], [119.085693, 160246.640625], [121.101357, 197072.25], [123.117111, 73045.210938], [128.061401, 15658.257812], [131.085312, 174329.890625], [132.080734, 119014.710938], [133.100998, 543188.8125], [135.116898, 202637.578125], [143.072723, 142621.703125], [143.084869, 51842.136719], [144.080566, 12139983.0], [144.099304, 66315.914062], [144.104187, 106837.578125], [145.064209, 37618.902344], [145.089462, 30477.638672], [145.100952, 766808.375], [147.116501, 607830.9375], [149.132156, 99963.703125], [151.111832, 54564.125], [155.059967, 88597.648438], [156.067978, 61766.492188], [157.075729, 97077.265625], [157.101212, 113356.492188], [159.067673, 104548.445312], [159.103043, 28896.066406], [159.116531, 852093.0], [161.132202, 226129.5625], [163.111343, 153360.046875], [171.116684, 103372.796875], [173.132217, 209436.796875], [174.091095, 398438.375], [175.147842, 70826.015625], [177.127304, 29816.828125], [183.116318, 29275.230469], [185.132111, 139551.265625], [187.086426, 177466.796875], [187.148575, 94806.507812], [189.162994, 55536.382812], [197.132324, 55790.332031], [199.147919, 161375.4375], [211.148544, 44494.320312], [213.163147, 208281.5], [215.179123, 23243.902344], [225.163177, 41897.5], [227.178589, 67893.617188], [247.110275, 40510.871094], [253.194458, 285760.25], [255.183121, 34051.703125], [255.210098, 851897.5625], [260.089264, 21370.615234], [260.117706, 906332.375], [260.14566, 22307.236328], [271.205627, 42259.824219], [275.104553, 391485.25], [290.127991, 3304324.5], [290.246552, 105544.679688], [302.247101, 9072597.0], [316.264404, 31968.074219], [433.201416, 738780.625], [433.320374, 9613241.0], [433.418945, 49140.730469], [433.442596, 83298.375], [573.162476, 20420.349609], [663.045776, 18610.828125], [718.980591, 18949.585938], [747.904541, 18413.996094], [890.50238, 17773.136719]], "ms2_explained_intensity": 0.6867}, {"metadata": {"COMPOUND_NAME": "homoarginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.346000", "EXACTMASS": "460.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N(CCCC[C@H](N)C(=O)O)C(=N)N", "INCHI": "InChI=1S/C26H44N4O3/c1-25-12-10-17(31)15-16(25)6-7-18-19-8-9-22(26(19,2)13-11-20(18)25)30(24(28)29)14-4-3-5-21(27)23(32)33/h6,17-22,31H,3-5,7-15,27H2,1-2H3,(H3,28,29)(H,32,33)/t17-,18?,19?,20?,21-,22?,25?,26?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427221", "EXTRACTSCAN": "1835", "SCANS": "724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "724", "INCHIAUX": "GXTWJXVEIJVJQH-PHSUHSQWSA-N", "FORMULA": "C26H44N4O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N]", "SPLASH": "splash10-03di-3900800000-efadec26088f4b384a7b"}, "peaks": [[50.294041, 4267.705078], [51.253399, 5274.343262], [51.258121, 7718.432617], [51.2607, 65324.175781], [51.59499, 4665.953125], [56.050072, 6023.362793], [59.732521, 4311.621582], [60.05619, 8822.875977], [63.85004, 4701.862793], [64.254181, 4002.974609], [67.054764, 12377.930664], [69.070457, 8136.361328], [79.054451, 8523.125], [81.070267, 24538.121094], [84.081306, 206024.75], [85.065376, 31546.796875], [86.096947, 60315.015625], [90.85157, 5338.795898], [91.054466, 30941.880859], [92.553917, 17718.128906], [93.070137, 19608.738281], [95.060654, 7109.625977], [95.085808, 9007.555664], [99.092003, 5309.078125], [102.091637, 11204.441406], [105.069946, 31913.371094], [107.085602, 15113.299805], [109.10141, 10000.931641], [111.091713, 16684.675781], [112.075706, 24879.585938], [112.086807, 8615.246094], [115.33474, 6755.839844], [116.278954, 5218.944824], [117.069847, 12107.738281], [118.740837, 5711.007812], [119.049316, 18103.083984], [119.085564, 18254.863281], [121.039284, 18723.140625], [121.064743, 6358.526855], [121.101051, 9857.62207], [126.10257, 60022.148438], [127.086197, 23255.513672], [128.118149, 121374.625], [129.102203, 19637.736328], [130.077606, 5770.049805], [130.0858, 28499.222656], [131.08577, 28367.425781], [133.100906, 46306.882812], [135.116577, 13182.741211], [136.086502, 8661.09668], [138.065781, 29657.103516], [138.979416, 5634.816406], [143.085251, 6730.46582], [144.081146, 12406.787109], [144.112915, 604742.5], [145.100845, 54185.824219], [147.116638, 44604.0], [147.447617, 5983.027832], [151.075348, 45387.53125], [154.097244, 22319.009766], [155.081955, 7191.115723], [157.101242, 11535.349609], [159.116608, 67374.117188], [161.131683, 11969.168945], [163.111496, 10412.895508], [172.107697, 58411.886719], [173.132172, 16407.5625], [175.147903, 6887.937012], [185.132324, 12067.410156], [199.147614, 13947.113281], [208.144073, 28906.355469], [213.163284, 16904.837891], [255.21051, 25893.373047], [311.10199, 50988.070312], [312.143921, 7545.644531], [358.309296, 30910.3125], [398.318726, 6117.146484], [401.315735, 61077.171875], [402.299866, 11591.087891], [409.037933, 6555.055664], [417.357483, 26449.699219], [419.323425, 8313.133789], [444.319977, 21733.517578], [461.171204, 75281.5625], [461.289154, 44883.304688], [461.347076, 1230976.0]], "ms2_explained_intensity": 0.5934}, {"metadata": {"COMPOUND_NAME": "GABA_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.284000", "EXACTMASS": "375.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCC(=O)O)CCC12", "INCHI": "InChI=1S/C23H37NO3/c1-22-11-9-16(25)14-15(22)5-6-17-18-7-8-20(24-13-3-4-21(26)27)23(18,2)12-10-19(17)22/h5,16-20,24-25H,3-4,6-14H2,1-2H3,(H,26,27)/t16-,17?,18?,19?,20?,22?,23?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427222", "EXTRACTSCAN": "1836", "SCANS": "725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "725", "FORMULA": "C23H37NO3", "INCHIAUX": "BMLMRCJPBQGPGD-SATILHMASA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C][Ring1][P][Ring1][=N]", "SPLASH": "splash10-004i-0409000000-19b65742a198238bb3f1"}, "peaks": [[59.067181, 18036.675781], [63.12331, 19341.007812], [67.055054, 98613.632812], [69.033989, 34957.9375], [69.070557, 38701.582031], [79.054779, 117142.945312], [81.070503, 476083.96875], [83.049652, 19581.744141], [83.08593, 32861.0625], [86.060593, 267731.125], [87.044502, 349511.28125], [91.054657, 245501.328125], [92.552452, 68432.742188], [93.070358, 299447.8125], [94.068893, 37134.898438], [95.085922, 345292.90625], [97.065018, 33996.898438], [104.064247, 40836.359375], [104.070847, 657265.5], [105.070152, 485039.125], [107.085793, 379754.15625], [109.064987, 30227.525391], [109.095268, 23017.380859], [109.10141, 241686.4375], [117.070084, 287718.1875], [119.085663, 417284.3125], [121.101311, 349335.03125], [123.080544, 29846.03125], [123.117058, 121806.1875], [123.125031, 21702.041016], [129.069931, 46379.398438], [131.085449, 459348.6875], [133.085556, 26669.269531], [133.101074, 1153381.125], [133.10936, 14937.219727], [135.116547, 402346.4375], [138.004745, 20689.208984], [141.378769, 24178.466797], [143.085083, 103256.664062], [144.08046, 62657.242188], [144.093277, 67668.15625], [145.089081, 39522.542969], [145.100998, 1528570.0], [147.116608, 1087726.25], [149.132355, 192951.65625], [151.111023, 55472.390625], [155.060043, 39271.921875], [156.067917, 57547.742188], [157.100845, 212987.421875], [159.116562, 1883078.875], [160.075516, 44302.898438], [161.132141, 424445.75], [163.111557, 249702.8125], [163.147278, 26193.566406], [171.11644, 162226.71875], [173.132294, 359014.625], [175.147827, 144863.5625], [177.12738, 56394.148438], [185.132233, 283419.59375], [187.086319, 83907.210938], [187.147598, 155583.859375], [189.163437, 92969.015625], [199.148071, 340069.1875], [213.163406, 414132.8125], [215.178635, 38729.800781], [227.179382, 87506.3125], [247.109772, 35177.53125], [255.210236, 796555.4375], [275.104889, 195718.734375], [290.128052, 574130.75], [290.246399, 25853.921875], [376.116669, 34686.847656], [376.128387, 18573.535156], [376.16449, 808302.9375], [376.203949, 142464.25], [376.283752, 22503492.0], [376.363129, 111109.046875], [376.38324, 167052.1875], [376.411835, 52083.0625], [376.468719, 26613.808594], [480.701294, 26272.580078]], "ms2_explained_intensity": 0.4117}, {"metadata": {"COMPOUND_NAME": "GABA_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "398.268000", "EXACTMASS": "375.277", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCC(=O)O)CCC12", "INCHI": "InChI=1S/C23H37NO3/c1-22-11-9-16(25)14-15(22)5-6-17-18-7-8-20(24-13-3-4-21(26)27)23(18,2)12-10-19(17)22/h5,16-20,24-25H,3-4,6-14H2,1-2H3,(H,26,27)/t16-,17?,18?,19?,20?,22?,23?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427223", "EXTRACTSCAN": "1837", "SCANS": "726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "726", "FORMULA": "C23H37NO3", "INCHIAUX": "BMLMRCJPBQGPGD-SATILHMASA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C][Ring1][P][Ring1][=N]", "SPLASH": "splash10-0002-0943000000-c9cd484070651a201bd0"}, "peaks": [[56.81279, 4825.797363], [57.878288, 4040.236084], [60.82505, 5342.82666], [67.054916, 12247.147461], [67.52935, 4384.223633], [69.070663, 5914.385742], [79.054947, 17563.542969], [81.070427, 44965.53125], [83.050133, 5384.871582], [83.086052, 19353.744141], [91.05481, 20331.978516], [92.552071, 29006.978516], [93.070267, 51233.578125], [95.049606, 6155.717773], [95.060623, 6712.916504], [95.086082, 24296.634766], [97.065269, 6854.210938], [100.257347, 4683.231445], [105.070129, 61201.355469], [105.075981, 5375.780762], [107.085854, 66346.0625], [108.011963, 6627.480957], [109.101318, 41398.988281], [110.060242, 92653.273438], [117.069992, 26741.919922], [119.085564, 47500.539062], [121.064873, 24878.208984], [121.101227, 58564.820312], [122.059921, 27134.601562], [123.116951, 9394.208984], [126.021896, 42510.496094], [128.06192, 7001.319824], [129.069809, 32459.005859], [131.085358, 62843.015625], [133.101028, 56892.332031], [134.84816, 5390.257812], [135.116577, 49667.65625], [136.075668, 14589.253906], [141.070129, 21936.300781], [142.077942, 18953.044922], [143.085312, 67381.820312], [144.081406, 7257.351074], [145.100967, 246802.015625], [147.116394, 64149.582031], [149.096008, 8246.439453], [149.133148, 15578.170898], [155.085297, 49241.25], [157.100998, 228295.890625], [157.573563, 5635.21582], [159.116531, 205091.265625], [161.096542, 7239.73291], [161.132324, 31438.488281], [163.111374, 35939.195312], [169.100571, 59171.421875], [171.116501, 144499.984375], [171.130905, 6065.150391], [173.132538, 55049.074219], [174.092178, 7709.600586], [175.111191, 40630.085938], [175.148041, 6173.78418], [177.128296, 11401.504883], [182.109619, 10450.78418], [183.116653, 105819.03125], [183.13118, 7252.400879], [185.132111, 85015.585938], [187.147659, 25795.765625], [189.165222, 11830.436523], [192.175262, 6691.244141], [196.125015, 12315.032227], [197.132324, 172355.875], [198.141205, 8173.53418], [199.146759, 25533.582031], [211.147675, 180168.0], [213.090225, 7553.14209], [213.164001, 30095.824219], [223.1492, 6764.92627], [225.163239, 153143.46875], [227.179703, 8541.391602], [229.194519, 5897.847656], [238.17189, 14895.22168], [253.194397, 540660.8125], [255.210983, 33575.746094], [269.165771, 5280.679688], [271.205017, 245474.28125], [289.21756, 11302.71582], [308.431274, 6153.765625], [346.957397, 6777.681641], [380.259521, 8770.450195], [398.16449, 10214.275391], [398.271332, 995086.625]], "ms2_explained_intensity": 0.7676}, {"metadata": {"COMPOUND_NAME": "L-DOPA_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "470.290000", "EXACTMASS": "469.283", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3ccc(O)c(O)c3)C(=O)O)CCC12", "INCHI": "InChI=1S/C28H39NO5/c1-27-11-9-18(30)15-17(27)4-5-19-20-6-8-25(28(20,2)12-10-21(19)27)29-22(26(33)34)13-16-3-7-23(31)24(32)14-16/h3-4,7,14,18-22,25,29-32H,5-6,8-13,15H2,1-2H3,(H,33,34)/t18-,19?,20?,21?,22?,25?,27?,28?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427224", "EXTRACTSCAN": "1838", "SCANS": "727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "727", "FORMULA": "C28H39NO5", "INCHIAUX": "JRWPQSNSRLPLMC-WCVYYIFPSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2]", "SPLASH": "splash10-00di-1910600000-c849cf27bd65c01ee598"}, "peaks": [[67.054939, 53195.835938], [69.070396, 15848.922852], [70.920036, 7218.804199], [74.764183, 6201.466797], [79.054764, 69937.453125], [81.070389, 208361.703125], [83.049294, 8086.720215], [83.085777, 8855.421875], [91.054626, 130822.539062], [92.552544, 26879.302734], [93.070267, 147415.375], [95.049454, 14856.885742], [95.085854, 135258.53125], [97.065117, 16868.998047], [97.101112, 9689.133789], [103.054466, 7366.288574], [103.221237, 6433.158203], [105.070084, 305870.21875], [106.065193, 51623.621094], [107.049263, 22462.478516], [107.0783, 10238.022461], [107.085693, 204061.9375], [109.065163, 9409.731445], [109.101334, 89747.382812], [111.044144, 26786.556641], [115.054321, 14884.455078], [117.069969, 131544.421875], [117.569878, 10699.858398], [118.065323, 8884.222656], [119.048607, 8810.00293], [119.085533, 194226.609375], [121.101158, 145930.875], [122.096222, 22899.734375], [123.080566, 10138.774414], [123.116722, 46299.148438], [129.069748, 30506.457031], [130.077545, 31259.626953], [131.085297, 215628.890625], [132.080627, 12735.96875], [133.100937, 500757.90625], [135.043793, 106780.992188], [135.116531, 154636.4375], [137.095749, 7642.966309], [137.132065, 7715.033691], [139.038742, 202521.484375], [139.049133, 4427.868652], [143.084839, 67669.179688], [144.080475, 19924.082031], [144.093094, 26061.720703], [145.100861, 702063.625], [146.059723, 9230.50293], [147.091736, 11665.283203], [147.11647, 500602.40625], [149.132065, 79904.914062], [151.074997, 8773.486328], [151.111176, 34685.53125], [152.070282, 400807.40625], [152.139038, 7440.990234], [156.091995, 7362.532227], [157.100845, 105192.945312], [159.116455, 804190.625], [160.042633, 9336.202148], [161.132126, 171350.46875], [163.037674, 42207.507812], [163.111267, 105641.828125], [163.147812, 10024.698242], [165.138184, 15380.429688], [171.116318, 80985.960938], [173.132217, 150516.265625], [174.091507, 14614.803711], [175.086456, 24607.369141], [175.147583, 62995.5], [177.127213, 16488.101562], [179.117569, 25478.451172], [181.035782, 7580.496094], [181.049026, 376420.625], [185.131958, 113443.546875], [187.147614, 80539.078125], [189.163925, 33893.386719], [198.056717, 10330.728516], [198.061737, 9173.736328], [198.075623, 481348.75], [199.147614, 200287.53125], [200.155121, 8158.094727], [201.162933, 7925.788574], [213.1633, 193136.71875], [215.179321, 22136.095703], [226.170685, 9826.295898], [227.178909, 39843.339844], [240.111206, 8982.080078], [255.209854, 481813.8125], [259.070312, 8981.168945], [267.148499, 29679.230469], [290.246674, 23502.480469], [295.143616, 26113.341797], [312.169525, 19231.595703], [333.090118, 9664.439453], [346.236572, 28853.306641], [390.182068, 16135.106445], [424.225708, 10518.717773], [424.283142, 257150.296875], [470.149109, 29738.935547], [470.182281, 26328.146484], [470.288849, 5258722.0], [470.400085, 20711.785156], [470.430237, 31500.277344], [717.388123, 15194.333984]], "ms2_explained_intensity": 0.6216}, {"metadata": {"COMPOUND_NAME": "Tyramine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "410.305000", "EXACTMASS": "409.298", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3ccc(O)cc3)CCC12", "INCHI": "InChI=1S/C27H39NO2/c1-26-14-11-21(30)17-19(26)5-8-22-23-9-10-25(27(23,2)15-12-24(22)26)28-16-13-18-3-6-20(29)7-4-18/h3-7,21-25,28-30H,8-17H2,1-2H3/t21-,22?,23?,24?,25?,26?,27?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427225", "EXTRACTSCAN": "1839", "SCANS": "728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "728", "FORMULA": "C27H39NO2", "INCHIAUX": "NXVDXAYPAFHABB-CANLUVOMSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring2][Ring1][S]", "SPLASH": "splash10-03di-0910800000-2a22cc9df0a254a9d628"}, "peaks": [[67.055054, 55078.976562], [69.070251, 21721.486328], [71.19278, 8773.701172], [77.039192, 17677.232422], [79.054733, 58260.601562], [80.049988, 21400.9375], [81.070427, 295399.8125], [89.474487, 9353.457031], [91.054588, 193978.3125], [92.54863, 25056.798828], [92.554657, 22699.376953], [93.070297, 303730.40625], [95.04937, 26572.201172], [95.085899, 174535.6875], [97.065163, 12290.901367], [100.947502, 9941.307617], [102.574173, 20129.673828], [103.054398, 90766.804688], [105.046417, 8931.183594], [105.070091, 269786.0], [107.085747, 270314.34375], [109.101357, 138624.875], [115.054237, 15125.612305], [117.069939, 155299.109375], [118.453796, 9607.34375], [119.085571, 235088.859375], [121.040939, 75794.09375], [121.064789, 3362574.75], [121.082336, 21392.638672], [121.101028, 167949.375], [123.080727, 14329.041016], [123.116997, 65370.484375], [129.069626, 49007.773438], [129.078415, 11644.097656], [130.077255, 25627.964844], [131.074188, 14461.84082], [131.085312, 237871.421875], [133.101013, 628866.9375], [134.059784, 67813.828125], [135.116669, 198155.390625], [137.131836, 12692.755859], [138.065414, 16929.46875], [138.091003, 210502.078125], [143.072784, 39864.230469], [143.08519, 88747.851562], [144.080704, 21358.496094], [144.092667, 34394.546875], [145.100937, 817847.4375], [145.112946, 15178.518555], [147.116501, 524907.8125], [148.984558, 11457.928711], [149.132339, 88553.78125], [151.111328, 33715.0625], [157.101166, 140608.34375], [159.067505, 129846.414062], [159.116516, 933549.4375], [161.132126, 197646.828125], [163.111359, 129029.835938], [171.11676, 91513.195312], [173.132202, 194571.328125], [174.079208, 12205.917969], [174.090988, 910064.1875], [175.147598, 60169.90625], [177.127426, 14164.22168], [185.132385, 113770.054688], [187.147568, 84687.289062], [189.163696, 38102.007812], [199.14769, 217734.171875], [201.163376, 22330.964844], [213.163116, 215055.296875], [215.178818, 27363.109375], [226.170975, 13543.730469], [227.179459, 35259.125], [237.101685, 1280407.375], [255.182693, 21147.591797], [255.209991, 525407.125], [273.2211, 14174.736328], [290.246948, 203069.53125], [303.591339, 13621.292969], [410.187927, 164305.609375], [410.304657, 10274716.0]], "ms2_explained_intensity": 0.5246}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.279000", "EXACTMASS": "403.272", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N1CC(O)CC1C(=O)O", "INCHI": "InChI=1S/C24H37NO4/c1-23-9-7-15(26)11-14(23)3-4-17-18-5-6-21(24(18,2)10-8-19(17)23)25-13-16(27)12-20(25)22(28)29/h3,15-21,26-27H,4-13H2,1-2H3,(H,28,29)/t15-,16?,17?,18?,19?,20?,21?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427226", "EXTRACTSCAN": "1840", "SCANS": "729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "729", "FORMULA": "C24H37NO4", "INCHIAUX": "PNPHJAOSXWDNTH-VAJUMPROSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-1900700000-ce0ee1189043af951475"}, "peaks": [[51.715759, 5209.17041], [51.897839, 4740.21582], [67.054893, 45517.9375], [68.050034, 16416.162109], [69.070686, 12261.288086], [79.054817, 59362.21875], [81.070457, 166897.015625], [83.086014, 12096.004883], [86.060532, 135917.25], [91.054611, 94099.617188], [92.550171, 22072.097656], [92.699913, 5310.992188], [93.065117, 8651.905273], [93.070351, 111800.976562], [94.737427, 6223.313477], [95.080322, 8808.15625], [95.085922, 96956.632812], [96.108093, 6290.796387], [97.064903, 10105.420898], [101.06739, 8506.083008], [105.070099, 189359.984375], [107.085693, 138845.421875], [109.064919, 7747.103516], [109.101288, 85563.78125], [114.054962, 10976.5625], [117.069939, 112315.257812], [119.077744, 10874.086914], [119.085587, 145509.015625], [120.906754, 6299.397949], [121.101341, 83601.609375], [123.08049, 7370.303223], [123.116676, 47935.277344], [128.06221, 8892.475586], [129.069855, 32461.380859], [130.077621, 20834.613281], [131.085495, 170628.71875], [132.055038, 14590.12207], [132.065369, 533471.3125], [133.101044, 379363.3125], [135.116531, 115374.351562], [137.132477, 9580.207031], [142.077621, 8205.023438], [143.085464, 44788.070312], [143.095093, 6598.148438], [144.093353, 22860.070312], [145.100967, 515551.875], [145.113113, 6925.768555], [147.116562, 351088.84375], [149.132523, 50429.683594], [151.074997, 8443.192383], [151.111282, 22074.96875], [152.078888, 6120.57373], [157.100983, 83632.890625], [159.097122, 8834.174805], [159.116547, 559757.625], [161.132034, 131121.3125], [163.111328, 92332.9375], [163.147476, 9884.720703], [171.116196, 45032.171875], [173.132156, 128175.609375], [174.091095, 9161.915039], [175.147751, 46131.300781], [177.12648, 15439.302734], [185.132172, 66393.703125], [187.147522, 44490.320312], [189.16304, 29800.507812], [199.147827, 116929.867188], [213.16333, 115976.828125], [215.17836, 13126.583008], [227.178833, 26980.181641], [255.210114, 335040.46875], [358.273987, 27690.392578], [404.166229, 29249.958984], [404.278503, 3760536.5], [404.387573, 21030.847656]], "ms2_explained_intensity": 0.5937}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "499.279000", "EXACTMASS": "498.273", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](Cc3ccc(O)c([N+](=O)[O-])c3)C(=O)O)CCC12", "INCHI": "InChI=1S/C28H38N2O6/c1-27-11-9-18(31)15-17(27)4-5-19-20-6-8-25(28(20,2)12-10-21(19)27)29-22(26(33)34)13-16-3-7-24(32)23(14-16)30(35)36/h3-4,7,14,18-22,25,29,31-32H,5-6,8-13,15H2,1-2H3,(H,33,34)/t18-,19?,20?,21?,22-,25?,27?,28?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427227", "EXTRACTSCAN": "1841", "SCANS": "730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "730", "FORMULA": "C28H38N2O6", "INCHIAUX": "QMNQYDBMKMASLA-JFYOMACUSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-052b-2910300000-5c0c36ffa61c607c1eae"}, "peaks": [[55.475231, 7462.465332], [56.015961, 4672.23584], [67.054947, 6304.605957], [74.834, 4911.763184], [81.070396, 16457.246094], [82.759018, 5049.341309], [91.054466, 8282.661133], [92.040848, 4833.002441], [92.549881, 22424.455078], [93.070251, 9873.574219], [95.086052, 7349.099121], [105.069946, 29201.990234], [107.085487, 12332.52832], [110.145607, 4576.580078], [117.07003, 6502.21875], [119.085243, 10199.261719], [121.101517, 7873.89209], [131.085342, 17753.25], [133.101044, 26164.890625], [135.116669, 12624.149414], [144.080963, 11071.884766], [145.100891, 47026.714844], [145.812271, 6006.311035], [147.116608, 38220.074219], [157.100906, 6930.423828], [159.116669, 46336.378906], [161.13266, 14411.170898], [171.116104, 6357.684082], [173.131531, 10491.56543], [174.091949, 9153.80957], [181.060455, 14550.726562], [213.163849, 10767.25], [227.066071, 7483.675293], [255.209503, 41366.222656], [499.20401, 8524.28125], [499.279816, 115754.296875]], "ms2_explained_intensity": 0.6924}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "463.331000", "EXACTMASS": "462.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CCC4C5CC=C6C[C@@H](O)CCC6(C)C5CCC34C)c2c1", "INCHI": "InChI=1S/C30H42N2O2/c1-29-13-10-21(33)16-20(29)4-6-23-25-7-9-28(30(25,2)14-11-26(23)29)31-15-12-19-18-32-27-8-5-22(34-3)17-24(19)27/h4-5,8,17-18,21,23,25-26,28,31-33H,6-7,9-16H2,1-3H3/t21-,23?,25?,26?,28?,29?,30?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:2085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427228", "EXTRACTSCAN": "1842", "SCANS": "731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "731", "FORMULA": "C30H42N2O2", "INCHIAUX": "DWIFPVDGMCHIJZ-JXLCHSKOSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][C][C][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][Ring2][Ring1][N][=C][Ring2][Ring1][S]", "SPLASH": "splash10-006x-0791200000-1df1b64762b04edad915"}, "peaks": [[71.715668, 4670.402344], [81.980537, 5103.434082], [85.479683, 4981.288086], [91.054749, 10242.137695], [92.553062, 44243.496094], [105.069733, 5471.485352], [121.101509, 5873.072266], [130.064911, 7301.952637], [131.072693, 17636.847656], [133.100937, 13382.033203], [143.072678, 23439.896484], [144.080231, 21385.638672], [145.100296, 7138.583984], [147.080383, 6230.08252], [147.116653, 8563.797852], [151.074921, 13843.083008], [155.059631, 10337.717773], [156.067673, 18883.341797], [159.067703, 96648.328125], [159.116486, 17252.951172], [160.075531, 6732.007812], [162.091385, 11430.650391], [172.063705, 7740.44873], [174.091019, 561824.875], [187.085632, 35921.402344], [220.11142, 58659.78125], [228.113159, 5899.682617], [246.100067, 6000.120117], [247.110107, 13243.087891], [253.195038, 8034.015137], [255.210266, 17220.550781], [275.104462, 103083.070312], [290.127991, 887186.1875], [302.247101, 131106.390625], [342.158905, 8795.296875], [463.212616, 138255.53125], [463.330109, 130905.984375], [731.204407, 6954.529297]], "ms2_explained_intensity": 0.8625}, {"metadata": {"COMPOUND_NAME": "Histamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "384.300000", "EXACTMASS": "383.294", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3c[nH]cn3)CCC12", "INCHI": "InChI=1S/C24H37N3O/c1-23-10-7-18(28)13-16(23)3-4-19-20-5-6-22(24(20,2)11-8-21(19)23)26-12-9-17-14-25-15-27-17/h3,14-15,18-22,26,28H,4-13H2,1-2H3,(H,25,27)/t18-,19?,20?,21?,22?,23?,24?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427229", "EXTRACTSCAN": "1843", "SCANS": "732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "732", "FORMULA": "C24H37N3O", "INCHIAUX": "JGGSPBDCMUOADP-PDRFZACTSA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C][Ring2][Ring1][C][Ring1][=C]", "SPLASH": "splash10-001i-2609000000-dc9fac4e88ff13bde321"}, "peaks": [[50.158051, 6571.26709], [53.039742, 6178.355469], [55.055141, 23163.878906], [55.05822, 6264.44043], [56.050209, 8533.511719], [57.070648, 9754.310547], [59.82095, 7211.572266], [60.138309, 7894.412109], [65.039207, 8383.47168], [67.051422, 8569.300781], [67.054947, 196634.890625], [68.050102, 36573.863281], [69.07048, 38752.726562], [70.065613, 22336.583984], [77.039391, 7917.949219], [79.05484, 210680.21875], [81.070427, 634241.1875], [81.074097, 10603.288086], [81.075394, 16745.121094], [83.050179, 19654.960938], [83.060898, 1571969.375], [83.064941, 24081.169922], [83.085983, 23789.585938], [84.540161, 6980.121582], [86.364807, 6442.993164], [86.757439, 6892.624023], [91.04895, 17777.865234], [91.054642, 368454.71875], [91.05925, 6368.12207], [92.552299, 37971.316406], [93.064323, 18567.511719], [93.070282, 419107.65625], [95.04837, 14512.55957], [95.050621, 15217.332031], [95.060753, 2701562.5], [95.085823, 384448.0], [96.072739, 41592.410156], [97.064919, 41859.582031], [97.101486, 10430.716797], [105.070099, 720543.625], [105.075592, 13152.397461], [107.078079, 10385.298828], [107.085709, 464882.78125], [107.093193, 14160.979492], [109.06498, 22178.162109], [109.101402, 282252.34375], [110.071571, 39264.652344], [112.087067, 2959647.0], [112.102882, 17103.896484], [112.121323, 11059.567383], [115.05426, 16575.933594], [115.556839, 8448.521484], [116.061958, 12949.810547], [117.061638, 18056.951172], [117.07, 405628.21875], [117.076408, 6146.275391], [119.085587, 548199.5625], [119.094383, 17644.404297], [121.101173, 313477.8125], [121.1101, 8261.360352], [123.080391, 36406.972656], [123.116676, 141901.4375], [124.087334, 9246.884766], [128.062439, 8650.589844], [129.06987, 85984.601562], [130.077713, 70563.289062], [131.085419, 533744.6875], [131.093262, 5636.918945], [132.092987, 8653.074219], [133.100998, 1138776.625], [135.116653, 339524.03125], [137.096588, 9942.702148], [137.132172, 14667.904297], [142.077682, 29654.058594], [143.085358, 175127.28125], [144.092896, 79843.734375], [145.100922, 1547137.125], [147.116531, 846522.3125], [149.132385, 144217.46875], [151.111282, 47811.097656], [156.092804, 12189.213867], [157.101028, 295844.03125], [158.109177, 22172.367188], [159.116531, 1673539.0], [161.132034, 309456.90625], [163.111328, 184061.5625], [163.147491, 12610.043945], [169.101669, 11318.102539], [171.116547, 189556.03125], [173.132156, 289671.625], [174.0914, 9841.530273], [175.110229, 10613.124023], [175.147873, 104312.4375], [177.126892, 33038.902344], [183.116791, 14625.817383], [184.123184, 9555.155273], [185.131943, 208069.140625], [186.139404, 8496.210938], [187.147781, 133699.734375], [189.163986, 53840.289062], [197.131668, 23325.707031], [199.14769, 310515.34375], [200.156174, 18380.205078], [201.163406, 18851.253906], [202.326462, 9342.40625], [211.147293, 26935.121094], [213.163361, 282532.5], [214.171646, 8536.303711], [215.178802, 31470.517578], [225.163834, 18184.808594], [226.169617, 12209.926758], [227.179489, 54678.386719], [229.193832, 12133.439453], [240.184738, 11981.605469], [253.194397, 84434.882812], [255.183105, 14284.995117], [255.210266, 486752.5625], [255.230072, 9725.795898], [260.717285, 8976.052734], [271.206177, 16378.586914], [290.245697, 19791.791016], [302.247131, 996957.1875], [382.283905, 97493.015625], [384.053467, 11345.425781], [384.195862, 118617.039062], [384.21698, 60266.335938], [384.300049, 20389640.0], [384.339264, 313943.75], [384.378601, 168341.765625], [384.401215, 131121.59375], [384.432892, 60244.222656], [384.518829, 21923.373047]], "ms2_explained_intensity": 0.5188}, {"metadata": {"COMPOUND_NAME": "homoarginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.346000", "EXACTMASS": "460.341", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCCCNC(=N)N)C(=O)O)CCC12", "INCHI": "InChI=1S/C26H44N4O3/c1-25-12-10-17(31)15-16(25)6-7-18-19-8-9-22(26(19,2)13-11-20(18)25)30-21(23(32)33)5-3-4-14-29-24(27)28/h6,17-22,30-31H,3-5,7-15H2,1-2H3,(H,32,33)(H4,27,28,29)/t17-,18?,19?,20?,21-,22?,25?,26?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b2.mzML:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427230", "EXTRACTSCAN": "1844", "SCANS": "733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "733", "INCHIAUX": "OKHXHAPLFPGOGH-PHSUHSQWSA-N", "FORMULA": "C26H44N4O3", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]", "SPLASH": "splash10-03di-3900800000-efadec26088f4b384a7b"}, "peaks": [[50.294041, 4267.705078], [51.253399, 5274.343262], [51.258121, 7718.432617], [51.2607, 65324.175781], [51.59499, 4665.953125], [56.050072, 6023.362793], [59.732521, 4311.621582], [60.05619, 8822.875977], [63.85004, 4701.862793], [64.254181, 4002.974609], [67.054764, 12377.930664], [69.070457, 8136.361328], [79.054451, 8523.125], [81.070267, 24538.121094], [84.081306, 206024.75], [85.065376, 31546.796875], [86.096947, 60315.015625], [90.85157, 5338.795898], [91.054466, 30941.880859], [92.553917, 17718.128906], [93.070137, 19608.738281], [95.060654, 7109.625977], [95.085808, 9007.555664], [99.092003, 5309.078125], [102.091637, 11204.441406], [105.069946, 31913.371094], [107.085602, 15113.299805], [109.10141, 10000.931641], [111.091713, 16684.675781], [112.075706, 24879.585938], [112.086807, 8615.246094], [115.33474, 6755.839844], [116.278954, 5218.944824], [117.069847, 12107.738281], [118.740837, 5711.007812], [119.049316, 18103.083984], [119.085564, 18254.863281], [121.039284, 18723.140625], [121.064743, 6358.526855], [121.101051, 9857.62207], [126.10257, 60022.148438], [127.086197, 23255.513672], [128.118149, 121374.625], [129.102203, 19637.736328], [130.077606, 5770.049805], [130.0858, 28499.222656], [131.08577, 28367.425781], [133.100906, 46306.882812], [135.116577, 13182.741211], [136.086502, 8661.09668], [138.065781, 29657.103516], [138.979416, 5634.816406], [143.085251, 6730.46582], [144.081146, 12406.787109], [144.112915, 604742.5], [145.100845, 54185.824219], [147.116638, 44604.0], [147.447617, 5983.027832], [151.075348, 45387.53125], [154.097244, 22319.009766], [155.081955, 7191.115723], [157.101242, 11535.349609], [159.116608, 67374.117188], [161.131683, 11969.168945], [163.111496, 10412.895508], [172.107697, 58411.886719], [173.132172, 16407.5625], [175.147903, 6887.937012], [185.132324, 12067.410156], [199.147614, 13947.113281], [208.144073, 28906.355469], [213.163284, 16904.837891], [255.21051, 25893.373047], [311.10199, 50988.070312], [312.143921, 7545.644531], [358.309296, 30910.3125], [398.318726, 6117.146484], [401.315735, 61077.171875], [402.299866, 11591.087891], [409.037933, 6555.055664], [417.357483, 26449.699219], [419.323425, 8313.133789], [444.319977, 21733.517578], [461.171204, 75281.5625], [461.289154, 44883.304688], [461.347076, 1230976.0]], "ms2_explained_intensity": 0.5934}, {"metadata": {"COMPOUND_NAME": "Anserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "611.488000", "EXACTMASS": "610.482", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H62N4O3/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-26-20-27(14-17-36(26,4)32(29)15-18-37(30,31)5)39-19-16-34(42)40-33(35(43)44)21-28-22-38-23-41(28)6/h22-27,29-33,39H,7-21H2,1-6H3,(H,40,42)(H,43,44)/t25-,26?,27?,29+,30-,31+,32+,33+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427231", "EXTRACTSCAN": "1845", "SCANS": "734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "734", "FORMULA": "C37H62N4O3", "INCHIAUX": "GNDGQVJZHKHSDH-HTXXQQKTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-03dl-2970004000-02761ac6d0914a59d03f"}, "peaks": [[53.043011, 3039.250977], [55.018799, 3286.513916], [55.055061, 32394.488281], [57.070751, 22187.867188], [58.065769, 4509.318848], [59.06118, 6050.093262], [60.281361, 6557.598633], [65.039146, 4130.185059], [65.880173, 3433.156982], [67.051552, 4203.791992], [67.05497, 73364.882812], [67.221474, 2974.611572], [67.457474, 3203.462402], [67.939056, 29524.480469], [67.943153, 198860.828125], [68.050339, 23248.183594], [69.070633, 57977.183594], [70.065727, 11350.946289], [71.086281, 21788.078125], [71.507118, 3243.114746], [72.044968, 9892.293945], [79.054817, 43276.910156], [79.743752, 3804.44751], [81.045792, 4864.526855], [81.065613, 9178.365234], [81.070488, 291333.75], [81.074432, 4162.89209], [81.075546, 6508.507812], [82.065681, 7541.635254], [82.073837, 30931.542969], [83.060883, 21932.689453], [83.086128, 91464.03125], [85.101723, 10323.480469], [85.270126, 3835.181396], [89.071571, 9219.224609], [91.054527, 20178.509766], [92.549744, 29573.357422], [92.556084, 8507.250977], [93.070358, 96870.875], [94.073601, 5898.705078], [95.049637, 3916.056152], [95.060791, 65639.320312], [95.079681, 7799.297363], [95.085983, 312317.0625], [95.092369, 6217.76416], [95.094994, 5774.140625], [96.062424, 5837.770996], [96.068588, 174405.109375], [96.089249, 11201.027344], [97.07653, 82229.585938], [97.101562, 46605.601562], [104.538857, 3517.994385], [105.070122, 27637.605469], [107.060654, 16051.189453], [107.078377, 3737.698975], [107.085838, 133951.109375], [108.089012, 4364.875], [109.060799, 9691.878906], [109.076302, 1462181.625], [109.092827, 7728.715332], [109.101303, 205888.203125], [110.063904, 6700.544922], [110.071663, 156118.78125], [110.079498, 17727.568359], [110.105003, 5499.914551], [111.05571, 10538.0625], [111.117027, 27629.873047], [112.039703, 17496.320312], [112.087379, 3314.615479], [119.08548, 25002.179688], [120.088966, 6327.963379], [121.101334, 139418.96875], [121.108307, 4225.804199], [122.071388, 10245.756836], [123.091568, 9526.634766], [123.116852, 89222.59375], [124.08696, 153750.28125], [124.120552, 4490.507324], [125.071114, 31089.65625], [125.132858, 5417.77832], [126.102608, 558744.9375], [127.106369, 9650.914062], [133.075592, 9167.828125], [133.10112, 30152.417969], [134.103867, 4575.82373], [135.05513, 34039.617188], [135.06192, 3054.209229], [135.116776, 153497.984375], [136.0867, 16594.582031], [136.120804, 6594.479004], [137.132416, 27118.5], [138.042114, 3598.489258], [138.1026, 5577.03125], [144.298065, 4360.640625], [147.116562, 49998.132812], [148.08696, 10266.796875], [148.120255, 8770.547852], [149.132462, 136160.453125], [150.102478, 143884.90625], [150.136383, 3867.419678], [151.086365, 14750.660156], [151.148056, 16348.195312], [152.081665, 87491.671875], [152.869049, 5437.437988], [153.056076, 6253.953613], [153.065674, 467759.25], [154.069794, 9045.673828], [156.076477, 10181.892578], [161.132385, 46571.546875], [162.102005, 6012.032715], [162.135651, 5725.385254], [163.148087, 80504.703125], [164.081711, 22427.507812], [165.16391, 6823.645508], [166.097382, 56879.359375], [168.112961, 310233.53125], [168.134079, 4993.789062], [170.080597, 14403.552734], [170.092163, 1196568.25], [171.095673, 21893.740234], [175.148254, 27546.884766], [177.163879, 22387.21875], [178.097595, 5090.108398], [179.128876, 57682.75], [179.178925, 8799.921875], [180.076736, 34481.964844], [180.112854, 156541.5], [189.163666, 25685.783203], [191.179779, 8576.963867], [193.195053, 10404.210938], [194.092133, 140346.65625], [195.1241, 8228.027344], [197.139557, 230244.296875], [198.087982, 6675.84375], [201.163681, 3968.697266], [202.937897, 4786.234863], [203.179565, 29877.496094], [205.19426, 7586.963867], [206.092041, 6630.587402], [207.210846, 8531.496094], [210.086746, 7714.081055], [211.023392, 4016.980469], [212.086441, 16519.449219], [212.102646, 1447972.375], [213.106415, 9279.160156], [214.106537, 4426.386719], [215.179367, 6437.734375], [217.194733, 17967.359375], [219.210846, 8447.374023], [223.118546, 20648.925781], [224.084579, 8304.833008], [224.102631, 569039.25], [225.105835, 11526.479492], [231.209, 4962.324219], [241.078445, 22327.003906], [241.089935, 25830.123047], [241.110321, 58778.078125], [241.129059, 3196735.0], [241.170303, 11836.658203], [241.180084, 18204.949219], [242.132324, 201785.984375], [243.133987, 79961.421875], [245.226364, 6857.268555], [259.242462, 6720.379883], [261.257263, 9011.212891], [339.842682, 4047.338135], [369.35141, 11999.47168], [370.355286, 7419.658691], [371.364838, 25271.863281], [400.393433, 71677.46875], [460.413239, 13833.5625], [567.494507, 6077.916016], [611.487915, 3691266.75], [611.69397, 24196.158203], [612.495789, 5138.19043]], "ms2_explained_intensity": 0.75}, {"metadata": {"COMPOUND_NAME": "Anserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "611.488000", "EXACTMASS": "610.482", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H62N4O3/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-26-20-27(14-17-36(26,4)32(29)15-18-37(30,31)5)39-19-16-34(42)40-33(35(43)44)21-28-22-38-23-41(28)6/h22-27,29-33,39H,7-21H2,1-6H3,(H,40,42)(H,43,44)/t25-,26?,27?,29+,30-,31+,32+,33+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427232", "EXTRACTSCAN": "1846", "SCANS": "735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "735", "FORMULA": "C37H62N4O3", "INCHIAUX": "GNDGQVJZHKHSDH-HTXXQQKTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-03di-2970006000-c57d0fedce1ed8953f6c"}, "peaks": [[55.055031, 115796.65625], [57.070599, 88432.867188], [59.061298, 15019.820312], [60.281349, 20691.164062], [65.075211, 18742.085938], [67.054962, 256046.90625], [67.936951, 27489.28125], [67.939056, 124581.421875], [67.943123, 965958.9375], [68.050247, 50137.109375], [69.070587, 244818.40625], [71.086197, 95852.523438], [72.045013, 38213.230469], [77.092697, 17403.626953], [79.054947, 147569.4375], [81.045464, 36350.710938], [81.07048, 864128.625], [82.073486, 21616.695312], [83.061028, 82091.34375], [83.077843, 17630.355469], [83.081543, 21657.599609], [83.086128, 423346.03125], [85.101433, 24265.794922], [85.768044, 21789.183594], [89.071518, 39805.84375], [91.054497, 52451.535156], [92.54937, 117926.085938], [92.555603, 40899.816406], [93.070312, 330595.15625], [95.060753, 246229.515625], [95.079803, 37475.246094], [95.085968, 1166017.875], [95.090897, 17688.634766], [95.092331, 28276.371094], [96.062401, 35416.617188], [96.068573, 768238.9375], [97.076508, 281497.03125], [97.101578, 199929.203125], [105.070099, 67707.039062], [107.060516, 45271.0], [107.085777, 450072.71875], [109.076286, 6304842.5], [109.093163, 28865.958984], [109.101303, 777048.25], [110.07148, 55474.199219], [111.055573, 33597.078125], [111.117073, 91086.671875], [112.039253, 64750.859375], [119.085876, 60201.269531], [121.101303, 478395.15625], [123.091812, 31142.044922], [123.116798, 356166.5625], [124.086967, 762430.875], [125.070976, 151242.125], [125.132401, 43517.453125], [126.102592, 1942200.125], [133.101135, 81424.90625], [135.055176, 129006.53125], [135.106216, 29642.025391], [135.116684, 596122.3125], [136.086304, 34337.605469], [137.132309, 144011.328125], [138.102844, 34722.921875], [147.116516, 104024.882812], [148.086685, 30317.035156], [149.132401, 635095.0], [150.102493, 512003.09375], [151.086685, 77605.46875], [151.147858, 88563.273438], [152.081299, 53427.347656], [152.868896, 36851.074219], [153.056076, 36367.667969], [153.065628, 1931649.125], [156.076477, 34524.289062], [161.13269, 122421.148438], [162.102066, 36407.164062], [163.147903, 315681.875], [165.163269, 40023.933594], [166.097336, 298270.90625], [168.1129, 1612830.375], [168.133865, 26354.283203], [170.092163, 4388348.5], [175.147949, 82603.632812], [177.163757, 117251.96875], [178.097458, 36298.8125], [179.128952, 236181.78125], [179.179901, 30687.708984], [180.112854, 644025.9375], [189.163391, 126905.976562], [191.17865, 33096.636719], [192.565002, 19482.117188], [193.195068, 44173.542969], [194.078857, 14271.170898], [194.092255, 722988.5625], [194.110245, 31429.162109], [197.12117, 46417.804688], [197.139557, 968438.8125], [203.179169, 125741.882812], [205.194687, 37824.242188], [206.09259, 59729.902344], [207.211517, 39930.496094], [212.061615, 45176.953125], [212.086761, 113580.921875], [212.102631, 8194152.5], [217.194504, 106098.773438], [219.208588, 22760.496094], [223.118225, 94489.351562], [224.085022, 33592.171875], [224.10257, 2415844.75], [231.210419, 28128.845703], [233.227249, 21731.734375], [241.078293, 75284.0], [241.129028, 10209240.0], [241.180084, 64846.050781], [242.132141, 133595.5625], [243.133591, 44751.140625], [247.242355, 24918.466797], [247.813843, 22667.447266], [261.25766, 67310.09375], [275.27417, 23744.216797], [371.36673, 116454.335938], [400.392395, 143246.59375], [460.414154, 56083.308594], [545.330688, 22023.908203], [567.495789, 101314.414062], [611.488037, 17562750.0], [611.693909, 119916.40625], [612.491272, 35595.886719]], "ms2_explained_intensity": 0.7235}, {"metadata": {"COMPOUND_NAME": "Anserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "633.470000", "EXACTMASS": "610.482", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H62N4O3/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-26-20-27(14-17-36(26,4)32(29)15-18-37(30,31)5)39-19-16-34(42)40-33(35(43)44)21-28-22-38-23-41(28)6/h22-27,29-33,39H,7-21H2,1-6H3,(H,40,42)(H,43,44)/t25-,26?,27?,29+,30-,31+,32+,33+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427233", "EXTRACTSCAN": "1847", "SCANS": "736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "736", "FORMULA": "C37H62N4O3", "INCHIAUX": "GNDGQVJZHKHSDH-HTXXQQKTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-001i-1320009000-cbc04cc3b9595bcbd2e9"}, "peaks": [[51.32275, 2207.384277], [54.692322, 1856.66748], [56.65527, 1984.241211], [65.465942, 1714.061646], [70.38559, 20577.056641], [78.861908, 1979.406616], [88.402191, 2371.41626], [92.549652, 11104.283203], [92.555969, 3118.877197], [105.042824, 5321.791016], [114.078377, 2152.474365], [114.131943, 2214.64917], [119.058357, 3038.642334], [121.653389, 2272.755127], [139.813919, 2132.063232], [146.069199, 3373.723145], [175.04715, 13709.168945], [192.059555, 2198.208496], [192.074036, 122303.21875], [216.075867, 2735.736572], [234.08461, 65644.539062], [246.084412, 24792.650391], [263.111267, 15473.273438], [264.116241, 3383.663086], [464.384857, 24500.085938], [482.395905, 4413.640137], [633.469849, 396460.1875]], "ms2_explained_intensity": 0.3914}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.445000", "EXACTMASS": "535.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C36H57NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10-11,15,22,24-25,28-32,37-38H,7-9,12-14,16-21,23H2,1-6H3/t25-,28?,29+,30-,31+,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427234", "EXTRACTSCAN": "1848", "SCANS": "737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "737", "FORMULA": "C36H57NO2", "INCHIAUX": "RAINGAYCXVYGCL-CAATVVDLSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][#Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=C][C][=C][Ring2][Ring2][Ring2][O]", "SPLASH": "splash10-0uei-4910020000-11b3c6a9ec66567cf1bc"}, "peaks": [[53.039589, 46192.304688], [55.055061, 181787.578125], [57.070709, 226354.3125], [59.601719, 53402.777344], [59.605019, 408212.6875], [65.03933, 41663.714844], [66.998299, 15991.316406], [67.051514, 31146.810547], [67.054962, 532628.0625], [69.066788, 21072.212891], [69.07061, 656290.625], [70.132668, 14914.513672], [71.082527, 29481.912109], [71.086182, 293305.46875], [77.039223, 23907.246094], [79.050163, 25272.263672], [79.054848, 614379.1875], [81.060593, 54414.105469], [81.070473, 7724060.5], [82.065514, 23543.671875], [83.086067, 462219.53125], [85.101784, 138653.578125], [91.048477, 18072.164062], [91.049957, 12101.035156], [91.054657, 1066598.625], [92.553787, 85340.515625], [93.070343, 1061334.25], [95.0495, 290593.53125], [95.085953, 1924354.75], [95.092247, 40977.289062], [97.095741, 10245.048828], [97.101547, 423701.34375], [105.044441, 15453.96582], [105.070168, 993939.9375], [107.085777, 1183444.25], [109.065033, 53526.324219], [109.10141, 1532807.375], [109.109032, 45050.324219], [111.117073, 429189.96875], [112.340813, 16922.173828], [117.070137, 89079.953125], [119.042572, 9679.860352], [119.049217, 933637.0], [119.076881, 18908.703125], [119.085678, 914825.75], [119.263802, 20012.363281], [121.092178, 29924.169922], [121.10128, 936094.1875], [122.096291, 39773.425781], [123.080231, 40209.132812], [123.116867, 706476.4375], [125.132301, 177887.625], [131.085464, 185060.109375], [133.092926, 13159.616211], [133.101059, 990774.0625], [134.059845, 50653.0], [135.116699, 1440573.375], [136.051849, 168545.859375], [137.059494, 147564.34375], [137.132324, 323287.90625], [139.147888, 26566.480469], [145.100983, 361445.0625], [147.107407, 36203.507812], [147.116638, 1839609.125], [149.059357, 35328.0], [149.12323, 15067.896484], [149.132324, 1059544.625], [149.144547, 28560.505859], [151.05011, 71030.265625], [151.055984, 49337.515625], [151.066116, 180316.375], [151.07518, 9340516.0], [151.100601, 52418.878906], [151.147644, 223733.796875], [159.116684, 379600.71875], [161.132233, 1948601.0], [163.147949, 442769.8125], [163.16185, 23820.109375], [165.163315, 165991.78125], [166.08609, 327679.15625], [168.101669, 1522353.0], [173.132339, 246061.75], [175.131943, 17071.560547], [175.13588, 15419.001953], [175.147903, 1066961.0], [177.163422, 212488.578125], [179.179199, 229594.984375], [180.102081, 57549.097656], [186.139297, 20947.910156], [187.148026, 298542.4375], [189.090607, 28811.53125], [189.146362, 25123.115234], [189.149002, 14112.876953], [189.163467, 574398.3125], [191.179321, 121609.0], [193.194641, 231838.0], [201.163483, 466649.375], [203.179428, 562365.0], [205.195068, 172562.234375], [206.097214, 27435.083984], [206.102997, 24239.841797], [206.11731, 1286746.0], [207.210693, 184592.78125], [215.179092, 478228.875], [215.199753, 25931.224609], [217.194992, 254186.734375], [219.210556, 226178.5], [221.225861, 35894.792969], [225.489822, 16677.361328], [229.194702, 425157.0], [231.210617, 79362.484375], [233.225845, 259816.796875], [235.243362, 44741.148438], [241.19545, 32749.375], [243.210327, 699616.75], [245.226059, 107545.179688], [247.24234, 125863.703125], [255.211624, 29303.011719], [257.225739, 306967.25], [259.241608, 346965.125], [261.25769, 98482.414062], [271.241425, 62753.765625], [273.257141, 214938.546875], [275.273346, 56189.332031], [285.257874, 60333.59375], [287.272614, 335984.6875], [289.287231, 24970.804688], [299.273132, 74706.976562], [301.287476, 159219.3125], [303.304199, 30066.214844], [313.287781, 109629.0], [327.304016, 48635.117188], [369.350739, 3044708.5], [386.377106, 80484.570312], [398.376312, 25757.996094], [536.445129, 7803249.5], [536.609619, 38612.640625]], "ms2_explained_intensity": 0.8376}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.420000", "EXACTMASS": "562.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H54N2O3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-21-28(17-19-35(26,4)32(29)18-20-36(30,31)5)38-27-12-9-25(10-13-27)34(41)37-22-33(39)40/h9-13,23-24,28-32,38H,6-8,14-22H2,1-5H3,(H,37,41)(H,39,40)/t24-,28?,29+,30-,31+,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427235", "EXTRACTSCAN": "1849", "SCANS": "738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "738", "FORMULA": "C36H54N2O3", "INCHIAUX": "JJQGFFTXUXMGGE-HXLNJPJMSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00ds-2910100000-99b21ea0861818a13682"}, "peaks": [[50.01609, 2568.075684], [51.023998, 2370.922363], [51.073898, 2343.142334], [53.039452, 4925.470703], [54.262482, 9942.265625], [54.265251, 74951.273438], [55.05508, 39145.21875], [57.06815, 3685.869141], [57.070721, 47745.78125], [62.602009, 3122.350342], [65.03949, 8778.291016], [67.05497, 98854.242188], [68.050194, 3881.478516], [69.070633, 108908.34375], [71.086212, 54341.078125], [74.02417, 4999.739746], [79.054787, 81801.398438], [81.070473, 316081.125], [81.074112, 5435.661621], [81.080582, 3693.192871], [83.086067, 125476.929688], [85.101784, 26060.316406], [91.049156, 5761.90332], [91.05468, 92507.609375], [91.060341, 5490.162598], [92.049919, 27750.587891], [92.548737, 9255.447266], [92.555153, 9217.09375], [93.070328, 191893.765625], [94.06562, 12340.992188], [94.118713, 2872.429688], [95.049591, 10143.211914], [95.085953, 425388.0625], [97.095612, 5653.647461], [97.101593, 87136.914062], [97.107887, 5152.525391], [105.044998, 3844.447021], [105.070137, 244509.125], [107.085777, 235636.59375], [109.101387, 340985.6875], [110.060066, 22566.775391], [111.11705, 67886.726562], [117.057671, 11068.733398], [117.070053, 15566.298828], [119.077003, 7106.862793], [119.08564, 212792.046875], [119.094452, 5391.187988], [120.026619, 12662.835938], [120.030762, 12104.970703], [120.044479, 1901842.0], [120.062317, 12022.601562], [120.079323, 3782.985107], [121.092163, 6649.083984], [121.101227, 210033.25], [122.060043, 6010.716797], [123.107674, 4272.842773], [123.11026, 3099.584961], [123.116814, 147343.78125], [125.132401, 27288.642578], [130.065323, 23787.919922], [131.085526, 48684.191406], [132.044144, 9253.829102], [132.080704, 94246.578125], [133.084518, 13807.438477], [133.101044, 259494.515625], [134.06015, 3882.068359], [135.116684, 408474.21875], [137.13237, 53807.53125], [139.14798, 4571.953613], [144.079849, 3304.436523], [145.101028, 91099.382812], [145.111984, 6259.870117], [146.059875, 7532.613281], [147.107376, 9239.871094], [147.116608, 536918.125], [149.070969, 20531.064453], [149.123352, 3717.304932], [149.132385, 206145.03125], [151.087616, 4407.393555], [151.148026, 33664.210938], [151.6073, 2845.348389], [157.102188, 4060.830078], [158.059814, 47476.328125], [159.06517, 3155.3396], [159.116699, 99170.679688], [160.075485, 11876.933594], [161.121292, 8444.166992], [161.132248, 556780.5625], [163.147827, 79675.242188], [165.163452, 32702.886719], [173.132111, 63288.28125], [174.128433, 4808.466797], [175.1362, 2570.901611], [175.147873, 215075.578125], [177.163483, 30537.380859], [179.178772, 27741.378906], [179.625122, 3176.768799], [185.133057, 9420.138672], [185.993073, 3298.105225], [187.14772, 67699.109375], [189.163467, 83507.523438], [191.179535, 11438.335938], [193.194702, 22523.970703], [195.06163, 3120.736816], [195.076248, 256398.796875], [199.149139, 5676.382324], [200.155716, 4181.08252], [201.163437, 92471.4375], [201.1819, 5108.19043], [203.179153, 70616.007812], [205.194733, 30672.806641], [207.07695, 7316.625], [207.209686, 16087.625], [215.179077, 120759.734375], [217.194397, 44381.539062], [219.21051, 39945.304688], [221.225555, 8915.007812], [229.194717, 53076.40625], [231.210342, 12601.723633], [233.091553, 197892.59375], [233.225967, 42885.148438], [234.094833, 32626.160156], [235.241394, 4513.303711], [241.193619, 3610.423584], [243.210037, 72801.429688], [245.226471, 16418.601562], [247.108276, 6004.71582], [247.241577, 32752.611328], [255.209946, 9607.165039], [257.225861, 51645.136719], [259.241577, 50852.210938], [261.257538, 11667.09375], [271.243988, 3798.472168], [273.257477, 32380.40625], [275.138123, 4714.708496], [285.257355, 10536.37207], [287.272339, 35972.546875], [299.272644, 10906.617188], [301.286407, 6832.160156], [313.289398, 9458.538086], [327.304047, 12823.691406], [336.233093, 6549.644043], [350.248535, 3627.155273], [367.335602, 5673.886719], [369.315063, 5847.073242], [369.350647, 368971.75], [376.264191, 11980.600586], [378.279999, 7629.23877], [462.407898, 33499.125], [488.387512, 1463846.0], [488.53421, 11522.197266], [563.418762, 97808.015625]], "ms2_explained_intensity": 0.9415}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "563.421000", "EXACTMASS": "562.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H54N2O3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-21-28(17-19-35(26,4)32(29)18-20-36(30,31)5)38-27-12-9-25(10-13-27)34(41)37-22-33(39)40/h9-13,23-24,28-32,38H,6-8,14-22H2,1-5H3,(H,37,41)(H,39,40)/t24-,28?,29+,30-,31+,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:3169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427236", "EXTRACTSCAN": "1850", "SCANS": "739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "739", "FORMULA": "C36H54N2O3", "INCHIAUX": "JJQGFFTXUXMGGE-HXLNJPJMSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-007a-2910200000-51e89455268fde729473"}, "peaks": [[53.03944, 4546.960449], [53.640369, 3111.830078], [54.262402, 7306.589355], [54.265202, 74393.742188], [55.055099, 42872.605469], [57.06823, 2868.153809], [57.070728, 39940.804688], [62.601891, 6678.5], [65.03936, 10488.365234], [67.051598, 5202.819336], [67.054993, 84931.546875], [69.070633, 98512.617188], [71.083313, 4090.058594], [71.086304, 38254.707031], [74.024551, 3789.723633], [77.039238, 6500.15625], [78.277252, 2608.207031], [79.054832, 71887.757812], [81.07048, 263674.3125], [81.07457, 2911.56665], [81.075546, 3199.300293], [82.909782, 2827.943604], [83.081459, 5870.430664], [83.086113, 103808.273438], [85.101807, 26887.845703], [91.054657, 85801.492188], [92.050163, 28702.548828], [92.552597, 22621.792969], [93.070351, 157587.78125], [94.065536, 10835.727539], [95.049461, 7050.440918], [95.085983, 353243.28125], [95.090919, 4521.87207], [95.09243, 6198.794922], [95.344589, 2878.834961], [97.101593, 65845.90625], [98.095871, 3482.239502], [103.05471, 3319.086426], [105.044144, 3168.244385], [105.070198, 211044.90625], [105.075897, 2648.147217], [107.078453, 5371.974121], [107.085831, 183034.953125], [107.091553, 3038.793945], [107.093277, 3503.432617], [109.064232, 3651.675781], [109.10144, 270373.8125], [110.060303, 19892.953125], [111.117203, 56362.914062], [117.057411, 5668.864746], [117.070137, 16521.775391], [119.076981, 6610.175293], [119.085693, 198599.171875], [119.092194, 3612.274902], [119.094528, 6367.057617], [120.044487, 1564206.25], [120.062149, 12088.862305], [121.092361, 4844.795898], [121.101257, 151321.734375], [121.107727, 3068.539062], [122.059929, 7068.459473], [123.116898, 113274.867188], [123.124283, 2281.613281], [123.12603, 4372.270996], [125.132401, 28580.105469], [127.374474, 3122.345215], [130.065414, 15757.693359], [131.075333, 5409.172363], [131.085495, 44200.761719], [132.044189, 9490.729492], [132.08078, 65585.757812], [133.084885, 6635.574707], [133.101089, 201170.984375], [135.116745, 350002.90625], [137.132431, 44521.550781], [139.148407, 3773.161133], [144.093536, 4222.306152], [145.101151, 64681.082031], [146.059814, 8487.160156], [146.095901, 4553.591797], [147.116669, 416569.5625], [149.070709, 13581.943359], [149.132401, 179183.46875], [149.144684, 7012.357422], [151.087189, 3905.235352], [151.147964, 36307.753906], [157.10199, 4176.464844], [158.059769, 35613.28125], [159.116699, 75864.554688], [160.075409, 7685.82959], [161.132278, 447189.125], [163.14772, 60727.515625], [165.163483, 23148.179688], [171.117462, 3959.112549], [173.132355, 55766.441406], [175.135559, 3527.675293], [175.147858, 171396.984375], [175.163513, 5846.959473], [177.163727, 22603.048828], [179.179276, 32557.666016], [186.140518, 5416.628418], [187.147766, 55524.160156], [189.163391, 70198.242188], [189.179306, 5057.499512], [191.179749, 16808.253906], [193.19458, 25831.736328], [195.05043, 4311.574219], [195.076279, 260197.28125], [199.148087, 5082.325684], [200.106705, 3597.299072], [200.156265, 4351.685547], [201.163528, 77105.265625], [203.179321, 70393.765625], [205.194672, 29228.199219], [207.077774, 6993.035645], [207.210938, 14638.143555], [215.179123, 88957.515625], [217.194519, 36294.03125], [219.210526, 40210.367188], [221.094437, 3279.681641], [221.225616, 6362.213379], [229.194504, 51552.050781], [231.210266, 11919.879883], [233.09166, 153451.21875], [233.22583, 54201.183594], [234.094742, 20655.240234], [235.241821, 6000.29834], [241.195831, 4057.925293], [243.210236, 78796.625], [245.225861, 14765.40625], [247.241547, 31514.480469], [257.225616, 48711.082031], [259.241333, 55596.480469], [261.258209, 15252.500977], [271.241028, 4054.524658], [273.257233, 31845.503906], [275.137024, 4188.718262], [275.273773, 4117.72168], [285.257843, 6883.336914], [287.272217, 41923.421875], [299.271698, 5053.152832], [308.198792, 3409.929443], [313.289001, 11845.568359], [327.303833, 10125.098633], [362.246063, 7648.700684], [367.338043, 7236.565918], [369.350739, 473612.0625], [376.261505, 7322.730469], [441.882782, 4464.246582], [462.409821, 36135.402344], [488.239899, 10679.421875], [488.387665, 1415914.625], [488.533752, 10360.740234], [517.183533, 3598.279053], [527.459717, 3819.577637], [563.4198, 133139.578125], [586.090759, 3469.768066]], "ms2_explained_intensity": 0.9291}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.419000", "EXACTMASS": "517.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H55NO4/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-29(30(35)36)19-37-22(4)34)14-16-31(23,5)28(25)15-17-32(26,27)6/h20-21,23-29,33H,7-19H2,1-6H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427237", "EXTRACTSCAN": "1851", "SCANS": "740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "740", "FORMULA": "C32H55NO4", "INCHIAUX": "IJCWFXDOJFVIID-WLLUIFENSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00kb-4910020000-3fb666d7d663b1e234f3"}, "peaks": [[53.039589, 23322.167969], [55.05508, 436053.5], [57.068169, 22017.630859], [57.07074, 324275.875], [57.59898, 66581.695312], [57.60215, 517156.78125], [60.045238, 192634.421875], [65.039307, 24421.363281], [67.055, 830743.9375], [67.189507, 16694.255859], [67.836761, 17573.726562], [69.070618, 830025.5], [70.029266, 31299.445312], [71.082558, 38238.644531], [71.086243, 439670.59375], [77.039124, 26231.429688], [79.054787, 423155.75], [81.070488, 2965438.25], [81.074158, 53769.796875], [82.074051, 31874.083984], [83.086113, 1517406.75], [83.091187, 48811.34375], [83.093452, 28088.921875], [85.101738, 231631.171875], [88.039833, 1571121.875], [88.047897, 27188.773438], [91.054703, 157359.546875], [92.548241, 84910.820312], [92.554771, 114456.28125], [93.070343, 1028861.75], [95.049377, 23077.341797], [95.085968, 4486708.0], [95.098679, 28489.554688], [96.089348, 43899.011719], [97.101593, 1040453.9375], [102.055321, 177362.15625], [105.070107, 226450.640625], [106.050163, 1289513.875], [107.085808, 1585083.375], [107.093536, 23491.037109], [109.101433, 3534331.5], [110.104683, 23812.615234], [111.117058, 871826.9375], [119.085693, 208089.25], [121.101288, 2182589.0], [122.096733, 22737.082031], [123.107674, 53259.328125], [123.116867, 1804073.75], [123.125977, 51978.820312], [125.132462, 443546.5625], [129.601944, 26737.148438], [130.049774, 524640.875], [131.033798, 288988.8125], [131.66832, 20083.066406], [133.100937, 333244.9375], [135.11673, 2988010.0], [137.121429, 22481.8125], [137.132339, 920941.1875], [139.147949, 63895.273438], [141.221298, 25518.310547], [144.681976, 22207.458984], [147.116638, 590087.4375], [148.051422, 80875.726562], [148.060242, 3915851.5], [148.120575, 57987.984375], [149.123383, 78793.617188], [149.13237, 3485798.5], [150.135757, 35937.605469], [151.147934, 755429.1875], [153.163162, 22038.878906], [161.132309, 479454.1875], [161.145264, 31484.542969], [162.135498, 59832.882812], [163.133545, 42031.949219], [163.147903, 2197934.25], [165.163696, 471827.90625], [175.147903, 400470.6875], [176.150864, 27184.474609], [177.151642, 13435.945312], [177.163528, 926846.4375], [177.179443, 39874.976562], [179.179214, 351720.875], [187.147583, 27024.121094], [189.163589, 792527.875], [191.179245, 361553.1875], [193.194977, 443846.96875], [203.159912, 36146.132812], [203.17923, 1056672.875], [205.194977, 407811.34375], [207.210556, 407193.1875], [217.194778, 621555.6875], [219.210571, 285871.21875], [221.225906, 174889.328125], [231.210403, 315136.0625], [233.226181, 132119.6875], [235.24147, 96834.671875], [245.225967, 380736.46875], [247.241531, 178387.75], [249.257523, 25359.318359], [257.226318, 39670.386719], [259.242004, 202556.765625], [261.257507, 439602.75], [273.257202, 62828.035156], [275.272919, 341191.03125], [287.273041, 57603.714844], [289.288605, 205071.71875], [301.288177, 67996.21875], [315.303467, 93486.757812], [329.318695, 64552.917969], [369.351166, 23795.150391], [370.352966, 56081.769531], [371.366119, 2409309.5], [458.397766, 173196.28125], [488.829437, 25580.310547], [518.419006, 9941941.0], [518.578064, 76856.523438]], "ms2_explained_intensity": 0.7841}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.419000", "EXACTMASS": "517.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H55NO4/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-29(30(35)36)19-37-22(4)34)14-16-31(23,5)28(25)15-17-32(26,27)6/h20-21,23-29,33H,7-19H2,1-6H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427238", "EXTRACTSCAN": "1852", "SCANS": "741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "741", "FORMULA": "C32H55NO4", "INCHIAUX": "IJCWFXDOJFVIID-WLLUIFENSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00kb-4910020000-75e5e9f776a1a2051660"}, "peaks": [[55.05267, 37550.492188], [55.055099, 414919.9375], [57.06818, 26854.677734], [57.070759, 303359.71875], [57.598969, 61693.226562], [57.60215, 497176.71875], [60.042431, 31973.201172], [60.0452, 382338.4375], [65.555389, 19346.867188], [67.051598, 44368.222656], [67.055023, 860349.375], [69.070641, 782903.5625], [70.029472, 65803.632812], [71.086243, 375126.1875], [76.751587, 22189.001953], [77.039284, 24127.736328], [79.054893, 462489.9375], [81.070511, 3098605.5], [81.074448, 46048.183594], [81.075546, 61309.050781], [83.086121, 1394928.375], [83.093468, 24690.257812], [84.044922, 70551.65625], [85.101784, 221808.625], [88.039841, 2448932.5], [91.054581, 149730.4375], [92.414337, 25292.283203], [92.547653, 41439.40625], [92.554024, 173609.90625], [93.064438, 54870.457031], [93.070381, 1065053.75], [93.07505, 15371.413086], [95.049767, 35327.816406], [95.073273, 29765.945312], [95.085983, 4607094.0], [97.101624, 944630.1875], [97.107986, 43236.640625], [97.124893, 21826.128906], [102.055321, 263509.25], [105.070023, 195981.28125], [106.050194, 2154455.5], [107.085823, 1653302.375], [109.101463, 3289485.5], [111.11705, 873998.8125], [119.085617, 161051.25], [121.092453, 59872.929688], [121.101311, 1942046.0], [123.107567, 49204.269531], [123.116867, 1789446.0], [123.126198, 33571.09375], [125.132538, 365884.71875], [127.14843, 27921.669922], [129.602509, 22756.582031], [130.049866, 853227.9375], [131.033981, 393218.0625], [131.992935, 21727.5625], [133.101028, 304472.5625], [135.11676, 2781296.0], [135.127533, 51506.324219], [137.132401, 850407.0625], [139.14801, 74519.632812], [147.11673, 566795.3125], [148.060272, 5702780.5], [149.123535, 62614.898438], [149.132385, 3214210.5], [151.147949, 608763.0], [161.132385, 394375.53125], [163.133606, 42013.363281], [163.147919, 2036305.125], [165.163406, 446801.46875], [175.147903, 346287.5], [177.151443, 15371.223633], [177.163635, 851810.125], [179.17923, 390827.0625], [189.163528, 710727.0], [191.179077, 411367.8125], [193.195038, 420077.5], [203.160187, 40995.207031], [203.179291, 987031.5], [205.194672, 364744.75], [207.210724, 385374.3125], [217.194916, 631911.1875], [219.21051, 264995.375], [221.226044, 144959.640625], [231.210632, 279895.3125], [233.225861, 104837.210938], [235.241592, 99941.101562], [243.207733, 24709.765625], [245.22583, 372456.21875], [247.240891, 241119.859375], [249.257477, 60156.84375], [257.225891, 31200.410156], [259.241577, 214527.34375], [261.25708, 534870.4375], [273.256775, 50455.945312], [275.273102, 295829.625], [287.272827, 81365.492188], [289.288727, 168295.28125], [301.288147, 35213.0], [315.302612, 52980.304688], [329.321472, 29870.714844], [348.346252, 24860.818359], [371.366364, 2374533.75], [458.397217, 141910.65625], [518.419373, 9435026.0], [518.578308, 64913.503906]], "ms2_explained_intensity": 0.7975}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "540.401000", "EXACTMASS": "517.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H55NO4/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-29(30(35)36)19-37-22(4)34)14-16-31(23,5)28(25)15-17-32(26,27)6/h20-21,23-29,33H,7-19H2,1-6H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427239", "EXTRACTSCAN": "1853", "SCANS": "742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "742", "FORMULA": "C32H55NO4", "INCHIAUX": "IJCWFXDOJFVIID-WLLUIFENSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-006x-1100190000-8279cb410523340a1625"}, "peaks": [[50.85836, 1662.326172], [53.375462, 2790.82666], [58.043369, 9634.533203], [60.044491, 16172.151367], [69.07045, 1818.509766], [71.085907, 1969.129883], [79.070892, 1663.541626], [81.070412, 4944.126465], [83.010696, 11726.107422], [83.085953, 5706.669434], [89.060463, 2372.952393], [92.551498, 18614.078125], [93.070587, 2612.654541], [95.086037, 9990.803711], [109.101173, 6716.587402], [121.101196, 4313.572266], [121.204987, 2076.895752], [123.117012, 4152.319824], [135.116531, 4733.549805], [146.978638, 1854.112061], [149.132538, 6214.589355], [152.031631, 43635.28125], [153.015427, 2095.612793], [163.147675, 2407.466309], [170.04245, 6028.943848], [223.056, 2040.917114], [371.364594, 2849.935547], [408.746796, 2729.394531], [414.409149, 3846.282227], [442.518982, 2147.385742], [454.40033, 6276.714355], [480.380157, 53202.445312], [492.380402, 2761.740234], [522.390686, 180442.15625], [522.471741, 5145.657227], [537.510193, 2455.294189], [540.400696, 311415.59375]], "ms2_explained_intensity": 0.5179}, {"metadata": {"COMPOUND_NAME": "Amphetamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.471000", "EXACTMASS": "505.465", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H59N/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(37-27(4)23-28-13-8-7-9-14-28)19-21-35(29,5)34(31)20-22-36(32,33)6/h7-9,13-14,25-27,29-34,37H,10-12,15-24H2,1-6H3/t26-,27?,29?,30?,31+,32-,33+,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427240", "EXTRACTSCAN": "1854", "SCANS": "743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "743", "FORMULA": "C36H59N", "INCHIAUX": "DQCXAWFKPXAOOI-YWVHHPHVSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-4900080000-e2afff6befa309177feb"}, "peaks": [[53.039379, 2652.415527], [54.56649, 2037.370972], [55.055031, 22553.347656], [56.269939, 2855.568359], [56.27142, 12526.140625], [56.274502, 100553.648438], [57.070789, 20987.253906], [65.197952, 2002.142944], [65.687157, 2103.394531], [67.051567, 2737.633789], [67.054962, 46419.898438], [69.070633, 37484.671875], [69.646767, 1941.574219], [70.222702, 2236.892822], [71.086243, 21842.191406], [75.997177, 2124.201416], [79.05481, 31913.154297], [81.070473, 176921.640625], [81.074249, 2026.233643], [81.077637, 3644.5896], [83.086082, 75044.296875], [85.101624, 18922.205078], [91.05442, 13040.004883], [92.547333, 4562.766113], [92.553726, 19655.189453], [93.07032, 49327.09375], [95.049438, 3704.406494], [95.085953, 205547.09375], [95.092247, 3642.458496], [96.011131, 2162.034668], [97.101562, 55389.507812], [103.054581, 8360.771484], [105.07016, 605287.9375], [107.08577, 79709.84375], [107.541069, 2258.108643], [108.813843, 2076.952393], [109.10141, 153071.046875], [109.109108, 4656.890625], [109.94091, 2182.872803], [111.117157, 27084.773438], [119.085732, 14828.938477], [120.080887, 33026.472656], [121.092506, 2772.414551], [121.10125, 94158.125], [122.096481, 304476.15625], [123.116882, 88127.648438], [123.12616, 3190.206055], [125.132538, 10564.576172], [126.615143, 5404.97168], [133.100861, 16814.453125], [135.106247, 3765.170898], [135.116699, 111901.0], [137.132401, 34063.054688], [138.091278, 3784.22876], [146.096512, 2539.130371], [147.116699, 32281.882812], [149.120026, 4275.934082], [149.122375, 2478.593994], [149.132294, 125241.28125], [149.144363, 2698.295898], [151.148087, 22273.490234], [151.368851, 2299.369385], [159.116989, 3711.798584], [161.132172, 23731.978516], [163.136841, 1833.238525], [163.147858, 80045.851562], [165.164307, 12398.529297], [175.148224, 20380.625], [176.32196, 2148.585938], [177.163437, 33094.347656], [179.179398, 8578.515625], [181.772171, 2569.626221], [187.14772, 2412.06543], [189.163849, 28640.699219], [191.178467, 14102.316406], [193.195435, 7119.32959], [201.165085, 3122.198486], [203.179153, 34074.535156], [205.194977, 10125.137695], [207.210693, 8945.06543], [215.180466, 2710.941162], [217.194611, 21416.447266], [219.210434, 6250.265137], [221.225922, 7079.34375], [231.210464, 7447.317871], [233.224991, 3559.405029], [245.22644, 6128.79248], [247.241837, 3296.523438], [259.241821, 6908.277832], [261.257446, 4987.585938], [275.273376, 10605.392578], [287.273346, 4152.047363], [289.289459, 6462.849609], [301.287903, 4273.622559], [369.351318, 19041.445312], [385.38266, 30334.810547], [506.27066, 4857.617676], [506.315308, 13880.224609], [506.347015, 8881.480469], [506.471039, 1898008.375], [506.624908, 12636.726562]], "ms2_explained_intensity": 0.5514}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "589.435000", "EXACTMASS": "588.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H56N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h9-10,14,21-24,27,29,31-33,35,39-41H,6-8,11-13,15-20H2,1-5H3,(H,42,43)/t24-,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427241", "EXTRACTSCAN": "1855", "SCANS": "744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "744", "FORMULA": "C38H56N2O3", "INCHIAUX": "BVAQSXRRRCCHOB-QZMPXTQASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0gw1-2940020000-3277e574c4d851c8b979"}, "peaks": [[51.01556, 29605.71875], [53.039371, 21300.603516], [55.053101, 23986.132812], [55.055099, 250043.3125], [56.306728, 27883.0625], [56.765049, 18297.228516], [57.070721, 256691.78125], [61.592812, 25899.296875], [65.488869, 77566.09375], [65.492699, 695158.5625], [67.023323, 22136.128906], [67.051613, 39888.0], [67.054962, 681823.5], [68.050072, 73897.796875], [69.070641, 598875.1875], [70.065773, 28265.166016], [71.082649, 22515.066406], [71.086311, 296720.78125], [74.024277, 49943.207031], [77.03952, 55667.421875], [79.050728, 40968.457031], [79.054893, 505174.21875], [81.070488, 2804081.25], [81.074661, 26437.03125], [81.075668, 35307.625], [83.081467, 44810.816406], [83.086113, 696026.0625], [85.101509, 150503.5625], [91.054718, 616494.3125], [92.550133, 140901.5], [93.064499, 59853.113281], [93.070374, 1350839.0], [95.049278, 77689.992188], [95.085983, 2572803.25], [95.091209, 36120.734375], [95.092361, 61490.628906], [97.101601, 525357.0], [103.054359, 60153.804688], [105.070183, 1524236.625], [105.080627, 33729.425781], [106.065491, 177730.9375], [107.0858, 1404209.75], [107.091537, 22438.207031], [107.093292, 25197.498047], [108.080643, 31924.6875], [108.813919, 26555.443359], [109.101433, 2017819.5], [111.116982, 455569.40625], [112.039307, 80303.820312], [114.055077, 267440.75], [115.054466, 104918.109375], [117.057373, 61741.320312], [117.069763, 149531.078125], [119.085663, 1473543.375], [119.09201, 28140.726562], [119.094383, 34877.355469], [120.080673, 93096.8125], [121.101273, 1031330.4375], [123.116928, 911736.6875], [125.132332, 173037.640625], [128.071136, 31374.572266], [130.064789, 53104.269531], [131.04892, 81314.835938], [131.085373, 383441.6875], [132.080734, 170464.53125], [133.052032, 105181.65625], [133.101105, 1495404.875], [134.059937, 1794609.625], [134.070374, 62799.882812], [134.097336, 26165.435547], [135.116714, 2624892.0], [135.127563, 49035.421875], [137.132401, 407580.40625], [139.147522, 39070.925781], [140.070099, 26632.191406], [142.065598, 31799.304688], [143.085175, 74205.679688], [145.10112, 677673.4375], [146.059891, 1523070.875], [147.116669, 2592022.0], [148.0755, 4130137.5], [149.132401, 1258058.125], [149.144699, 51045.648438], [150.05484, 252529.0], [151.147842, 268698.96875], [154.085938, 158855.109375], [157.101166, 98639.375], [158.060013, 545935.75], [159.067383, 159674.640625], [159.116745, 770319.4375], [160.038879, 80579.351562], [160.075485, 1526611.125], [160.089111, 57729.839844], [161.132278, 3303991.5], [162.054718, 6642435.5], [162.082932, 44309.300781], [163.147873, 462401.5], [165.163712, 211352.984375], [171.067322, 43384.832031], [171.116608, 78616.3125], [171.211288, 28156.751953], [172.07576, 189802.0], [173.132385, 504143.75], [175.086487, 419780.6875], [175.135773, 21681.638672], [175.147873, 1196937.75], [176.070786, 49340.753906], [176.142731, 29967.035156], [177.163223, 203569.28125], [179.178833, 174115.546875], [184.075455, 48716.15625], [185.083679, 36470.199219], [185.132202, 86812.539062], [186.05484, 651289.25], [186.090881, 664839.75], [186.139954, 30424.492188], [187.14798, 465365.6875], [188.143524, 30213.757812], [189.163452, 442548.375], [191.179367, 139982.359375], [193.19519, 246305.328125], [198.091858, 64878.113281], [199.148163, 105223.4375], [201.163712, 611637.375], [203.179138, 390534.875], [204.026581, 65671.96875], [204.050369, 170902.859375], [204.065277, 12743191.0], [205.195175, 152881.59375], [207.210403, 140146.34375], [213.102432, 32328.580078], [213.163727, 97866.179688], [215.117676, 66336.703125], [215.179169, 656469.5625], [217.194473, 196242.375], [219.210571, 275383.40625], [221.074295, 20251.410156], [221.09169, 1890276.0], [221.225937, 61535.472656], [227.178925, 64878.242188], [229.194443, 295483.75], [231.211212, 56513.238281], [233.091125, 38220.640625], [233.22612, 279670.625], [235.241577, 39940.128906], [236.164307, 52554.449219], [241.193848, 32879.671875], [243.21019, 476813.125], [245.226883, 90662.09375], [247.240997, 158820.765625], [255.211609, 92095.65625], [257.22583, 375757.0], [259.107361, 826500.625], [259.241577, 285952.5], [261.257538, 96733.09375], [262.180206, 34487.121094], [271.241119, 48810.863281], [273.257324, 207417.4375], [275.273865, 74553.070312], [276.195587, 36653.105469], [287.273254, 261806.953125], [288.197571, 37072.898438], [299.273468, 71095.476562], [301.288483, 85968.109375], [312.491486, 28723.845703], [313.289062, 90017.03125], [325.289062, 47477.738281], [327.304199, 119383.835938], [330.244263, 72748.5625], [341.320435, 62391.648438], [367.334839, 278715.21875], [369.3508, 2464958.5], [379.32608, 27853.34375], [386.377106, 843149.9375], [396.362305, 539684.4375], [424.357117, 48649.03125], [442.320404, 55752.546875], [442.367004, 3317200.25], [444.382904, 195410.046875], [493.195007, 30018.242188], [543.432251, 116348.554688], [589.242493, 79123.132812], [589.435242, 12524413.0], [590.437744, 28767.779297]], "ms2_explained_intensity": 0.8379}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "589.436000", "EXACTMASS": "588.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H56N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h9-10,14,21-24,27,29,31-33,35,39-41H,6-8,11-13,15-20H2,1-5H3,(H,42,43)/t24-,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:3191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427242", "EXTRACTSCAN": "1856", "SCANS": "745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "745", "FORMULA": "C38H56N2O3", "INCHIAUX": "BVAQSXRRRCCHOB-QZMPXTQASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0fk9-3910040000-29521e45f0ea6a7a417c"}, "peaks": [[51.024151, 1467.683716], [57.31641, 1627.953979], [60.11665, 1826.744995], [60.171539, 1693.269409], [69.070427, 3412.393066], [81.070412, 4087.107422], [83.086151, 4578.040527], [92.55027, 7103.571777], [93.070213, 3141.184326], [95.085983, 4264.609375], [97.101227, 2070.653809], [105.070091, 4685.782227], [107.085861, 3536.864258], [109.101257, 3822.561523], [120.044563, 47631.828125], [121.101196, 5369.670898], [123.116531, 2536.358887], [135.116791, 4214.875488], [145.10141, 2725.470947], [147.116501, 6804.640137], [157.38147, 2054.216309], [159.11705, 6340.310059], [161.132233, 7258.343262], [173.132538, 3913.463623], [175.14772, 2876.977539], [199.1492, 1917.082153], [201.164536, 2656.457764], [209.091537, 4925.898926], [220.369827, 2133.195312], [285.538086, 2221.836914], [381.35022, 4440.110352], [500.387482, 43214.550781], [514.403992, 5033.116211], [589.491577, 6108.631836]], "ms2_explained_intensity": 0.8761}, {"metadata": {"COMPOUND_NAME": "Anserine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "609.473000", "EXACTMASS": "608.467", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H60N4O3/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-26-20-27(14-17-36(26,4)32(29)15-18-37(30,31)5)39-19-16-34(42)40-33(35(43)44)21-28-22-38-23-41(28)6/h10,22-25,27,29-33,39H,7-9,11-21H2,1-6H3,(H,40,42)(H,43,44)/t25-,27?,29+,30-,31+,32+,33+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427243", "EXTRACTSCAN": "1857", "SCANS": "746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "746", "FORMULA": "C37H60N4O3", "INCHIAUX": "JNCMSZVXVWPYON-FCGCEGNCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-0006-3790000000-5cb596b0cb0593f87273"}, "peaks": [[55.055, 84586.414062], [57.070728, 93965.03125], [57.351318, 12215.007812], [57.437328, 12895.292969], [59.452019, 11196.579102], [60.2812, 57830.234375], [61.806931, 13272.291992], [65.039284, 23099.535156], [66.666924, 13228.87793], [67.054977, 250087.890625], [67.715187, 26940.4375], [67.719177, 96837.46875], [68.050179, 36762.75], [69.070602, 234772.0], [71.08622, 85643.835938], [71.159111, 13006.875], [72.045059, 35119.824219], [76.926804, 13289.836914], [77.03933, 16997.998047], [79.050278, 15763.135742], [79.054863, 416377.5625], [79.058739, 9570.533203], [81.07048, 4625494.0], [81.074242, 76027.320312], [83.060966, 46051.164062], [83.081337, 20088.53125], [83.086143, 223670.25], [85.101852, 81172.9375], [90.888687, 13078.599609], [91.054703, 283881.53125], [92.547951, 30087.869141], [92.554192, 87821.804688], [93.070358, 724652.5], [95.04995, 78005.203125], [95.060799, 164552.984375], [95.079773, 35275.636719], [95.08596, 998879.8125], [95.092453, 19525.757812], [96.062447, 23870.560547], [96.068573, 433502.375], [97.076424, 179778.625], [97.10154, 212587.25], [98.03688, 12634.648438], [105.070183, 472969.5625], [107.06115, 14847.884766], [107.08577, 660567.25], [109.076263, 3172041.75], [109.101349, 713605.9375], [109.109154, 24779.060547], [110.071579, 109092.71875], [111.055473, 22720.382812], [111.117188, 186786.375], [112.039383, 42871.507812], [117.070221, 47810.023438], [119.077011, 21146.322266], [119.08564, 437495.75], [119.094543, 17856.734375], [121.092484, 14714.227539], [121.101303, 502639.59375], [122.071442, 21641.160156], [123.116814, 360822.0625], [124.08699, 402518.875], [125.071259, 40612.949219], [125.132393, 74552.835938], [126.102577, 1508901.125], [126.11628, 22529.0], [131.085632, 104105.90625], [133.076996, 17270.214844], [133.101044, 505199.65625], [134.07103, 16145.332031], [135.055084, 81360.84375], [135.11673, 564926.8125], [136.086807, 32304.699219], [137.132385, 149047.359375], [144.094147, 15528.532227], [145.100937, 174591.046875], [147.116669, 1001895.125], [147.133972, 18317.021484], [148.086945, 38265.953125], [149.132324, 468134.09375], [149.144531, 17972.964844], [149.217926, 14390.364258], [149.529465, 14100.214844], [150.102448, 384242.5], [151.085938, 41905.996094], [151.148102, 123034.632812], [152.081558, 70549.234375], [153.055939, 16333.0], [153.065598, 1060838.625], [154.096558, 18628.669922], [156.076355, 68310.03125], [159.11673, 178800.90625], [161.132217, 749211.5], [163.147964, 239753.21875], [163.16066, 25515.361328], [164.080811, 19899.761719], [165.163284, 83394.164062], [166.097672, 41464.796875], [168.112915, 520782.15625], [170.080627, 38474.554688], [170.092133, 2842317.75], [173.13208, 120597.039062], [175.147949, 456849.5625], [177.163742, 101600.820312], [179.128891, 220502.3125], [179.179245, 90537.296875], [180.096863, 20541.736328], [180.112717, 428969.03125], [187.147781, 156329.203125], [189.163528, 277157.59375], [191.179703, 68471.171875], [193.195435, 101989.921875], [194.091782, 177483.171875], [195.124237, 22887.332031], [196.071243, 27102.201172], [197.139481, 691939.0], [198.087021, 44015.09375], [201.163452, 235426.4375], [203.179062, 238179.6875], [205.194534, 77432.375], [206.092896, 19820.486328], [207.210678, 67343.15625], [208.682419, 16080.052734], [210.086182, 40342.839844], [212.102615, 573690.625], [215.179184, 263595.15625], [217.19429, 142901.359375], [219.210175, 94096.828125], [223.117584, 74096.929688], [224.083405, 14009.077148], [224.102509, 878762.0625], [229.194748, 202475.609375], [233.226318, 117773.101562], [241.033646, 28300.130859], [241.063629, 55234.996094], [241.077988, 167463.390625], [241.088928, 132629.84375], [241.129044, 21882444.0], [241.17009, 106014.09375], [241.180298, 139297.9375], [241.195374, 64978.847656], [241.23848, 23961.714844], [242.132141, 19477.179688], [243.210175, 303553.5625], [243.234268, 25227.292969], [245.22641, 34052.824219], [247.242477, 26493.984375], [257.225372, 151998.046875], [259.241791, 137411.75], [261.257599, 59867.320312], [271.241852, 22998.925781], [273.257233, 97452.421875], [275.272614, 33753.152344], [285.256409, 32079.201172], [287.272583, 140542.40625], [289.288116, 17273.369141], [299.274445, 39085.300781], [301.289276, 139093.125], [303.302521, 24605.685547], [313.287994, 42119.496094], [327.302887, 21725.365234], [369.350739, 1141983.75], [609.472351, 1872131.25], [609.551147, 17567.490234]], "ms2_explained_intensity": 0.9448}, {"metadata": {"COMPOUND_NAME": "Anserine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "631.454000", "EXACTMASS": "608.467", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H60N4O3/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-26-20-27(14-17-36(26,4)32(29)15-18-37(30,31)5)39-19-16-34(42)40-33(35(43)44)21-28-22-38-23-41(28)6/h10,22-25,27,29-33,39H,7-9,11-21H2,1-6H3,(H,40,42)(H,43,44)/t25-,27?,29+,30-,31+,32+,33+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427244", "EXTRACTSCAN": "1858", "SCANS": "747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "747", "FORMULA": "C37H60N4O3", "INCHIAUX": "JNCMSZVXVWPYON-FCGCEGNCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][N][C][C][C@][Ring2][Ring2][Ring1][Ring2][Ring1][S][C]", "SPLASH": "splash10-03di-1190001000-469170c59814efc0b47a"}, "peaks": [[56.415112, 1646.155762], [60.026501, 2009.530029], [67.054977, 2826.832275], [70.161186, 5312.593262], [79.054497, 6757.124512], [81.070518, 41895.554688], [83.085854, 2619.48999], [91.054527, 3783.501221], [92.551239, 14594.112305], [93.070297, 10807.488281], [95.085587, 8424.254883], [105.042801, 3328.35376], [105.069931, 5822.729004], [107.085403, 4479.34668], [109.10128, 2988.476562], [119.085358, 3795.641113], [121.10144, 3603.922363], [123.116142, 2368.596436], [133.100998, 3812.876709], [135.116516, 5124.19043], [146.069519, 3087.772705], [147.11676, 5611.46582], [149.13208, 4714.407227], [161.131851, 3395.794678], [173.130341, 2126.052002], [175.04776, 4029.701416], [175.147354, 3914.175293], [192.074173, 27738.824219], [217.619705, 2399.072998], [234.084579, 9569.543945], [246.084198, 10481.583008], [263.052643, 3232.58252], [263.110992, 525134.8125], [280.03598, 2239.30542], [369.350372, 4076.38501], [462.369629, 6659.428223], [526.050964, 2605.66333], [631.454285, 96412.34375]], "ms2_explained_intensity": 0.8533}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "570.391000", "EXACTMASS": "569.385", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H56NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32H,7-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427245", "EXTRACTSCAN": "1859", "SCANS": "748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "748", "FORMULA": "C31H56NO6P", "INCHIAUX": "UWFWVRYBGSAXCF-ZFXOTWEQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0fk9-4910610000-412784f6e75fccc5cc94"}, "peaks": [[50.244629, 1691.196533], [52.489922, 29829.666016], [52.491791, 2770.3479], [55.054611, 5805.182129], [55.056831, 1953.218872], [55.490711, 1556.556885], [56.049728, 30113.972656], [57.070221, 5957.606445], [63.376209, 6705.318359], [67.054329, 10507.352539], [69.069923, 9514.592773], [71.085571, 6629.286621], [79.054314, 6206.0625], [81.07045, 44741.40625], [83.086052, 24721.623047], [84.04435, 6390.82666], [85.101357, 3182.548584], [88.038971, 6192.169434], [89.059937, 4295.856445], [92.5513, 15260.112305], [93.070236, 15798.581055], [95.085953, 70763.140625], [97.101517, 15880.060547], [102.055267, 274793.03125], [102.061577, 9665.773438], [102.064789, 7654.903809], [105.069504, 3468.386475], [107.085808, 31176.5], [108.552483, 2121.987549], [109.101463, 53939.046875], [111.116371, 9162.884766], [112.493767, 1901.87915], [118.100159, 2117.115723], [119.08551, 2760.5271], [121.101219, 30274.931641], [123.116898, 25758.5625], [125.131668, 5857.429199], [133.100464, 4756.822266], [135.108109, 2419.359619], [135.116592, 33515.980469], [137.1315, 8720.365234], [147.115845, 8814.429688], [149.12178, 3705.608154], [149.13237, 43998.089844], [151.147263, 8359.013672], [161.131226, 8607.844727], [163.135788, 2195.820557], [163.147812, 26054.644531], [165.162689, 7593.830566], [175.146942, 9533.453125], [177.162811, 10092.28418], [179.178452, 5124.404785], [186.015167, 6578.074707], [189.163101, 8639.658203], [191.179443, 2728.012695], [193.195099, 3055.948975], [200.014221, 4327.801758], [200.031555, 67308.421875], [200.049973, 3475.731201], [201.034546, 2417.656494], [203.178772, 13187.90918], [204.118454, 2116.399414], [205.194748, 3400.252686], [207.209915, 4500.020996], [217.193924, 7894.866699], [219.210861, 2927.041748], [231.210663, 5042.51123], [245.226135, 3376.601807], [247.241318, 3456.539551], [261.256317, 5647.697266], [275.271942, 3239.721191], [371.36554, 25584.654297], [472.413727, 508115.375], [487.684723, 2424.760254], [508.03186, 2969.728027], [570.390381, 122647.414062]], "ms2_explained_intensity": 0.8787}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "570.391000", "EXACTMASS": "569.385", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H56NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32H,7-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427246", "EXTRACTSCAN": "1860", "SCANS": "749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "749", "FORMULA": "C31H56NO6P", "INCHIAUX": "UWFWVRYBGSAXCF-ZFXOTWEQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0fk9-4910510000-7c7c39e75057a5ff7beb"}, "peaks": [[51.46455, 1538.053711], [52.487679, 4614.556152], [52.490391, 35291.449219], [53.491779, 1623.807617], [55.055012, 10025.674805], [55.492611, 1830.025391], [56.04768, 3263.886475], [56.050308, 54237.167969], [57.070629, 7727.717285], [63.376751, 10897.178711], [67.055008, 18353.337891], [67.688728, 2030.197021], [69.070633, 18908.607422], [71.086288, 10648.418945], [74.060806, 3050.5979], [76.940933, 1935.931152], [79.054939, 10971.258789], [81.070503, 72194.296875], [83.081528, 2964.747314], [83.086128, 39165.3125], [84.04496, 10069.709961], [85.101677, 5179.008789], [88.318283, 2296.203369], [91.05497, 4781.706055], [92.55069, 13583.851562], [93.070351, 25417.119141], [95.079803, 4373.033203], [95.08596, 102382.375], [96.568398, 2241.481689], [97.101532, 22066.146484], [102.055313, 500422.1875], [103.058372, 3086.687256], [105.070137, 4858.527344], [107.085922, 39344.359375], [107.566406, 2040.833008], [109.101433, 84372.890625], [109.10907, 3446.629639], [110.784126, 2266.401855], [111.117142, 14224.275391], [117.931412, 2039.931274], [119.085602, 4076.892822], [121.101227, 44726.722656], [121.109444, 3446.945557], [123.116943, 37489.0625], [125.132263, 7546.494141], [133.101395, 7994.14209], [135.106598, 3436.064453], [135.116714, 59251.78125], [137.132339, 19724.148438], [147.116745, 15545.345703], [149.121307, 4459.711914], [149.132446, 67746.484375], [151.147919, 11819.526367], [161.132828, 11922.956055], [163.147827, 41863.734375], [165.16333, 5195.163086], [174.562469, 2922.126953], [175.148529, 10678.646484], [177.163467, 20434.878906], [179.179962, 7460.740723], [189.163651, 15870.5], [191.179199, 7401.65332], [193.195145, 8647.77832], [200.03157, 128972.5625], [200.050308, 4833.85498], [202.0354, 2216.653809], [203.179428, 21633.662109], [205.195068, 5589.163086], [207.210983, 8323.088867], [217.19455, 8075.600586], [219.210342, 5349.558594], [224.500885, 2572.621094], [231.210602, 4348.458984], [245.2267, 6760.643066], [247.243713, 3195.445312], [259.241547, 3771.903564], [261.257233, 4626.925781], [275.273285, 3092.551514], [289.289246, 3233.56958], [315.305145, 3058.235596], [329.319977, 2706.224609], [354.001862, 2384.653564], [371.365356, 38429.054688], [426.407593, 3944.585205], [472.413879, 665767.6875], [472.55246, 3683.551514], [529.421326, 11630.211914], [570.390625, 195077.71875], [570.534668, 5179.009766]], "ms2_explained_intensity": 0.8325}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "570.391000", "EXACTMASS": "569.385", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H56NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32H,7-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427247", "EXTRACTSCAN": "1861", "SCANS": "750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "750", "FORMULA": "C31H56NO6P", "INCHIAUX": "UWFWVRYBGSAXCF-ZFXOTWEQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0fk9-4910610000-8f0ab5c04fbb23d4720d"}, "peaks": [[51.10878, 2103.257812], [52.487709, 7932.407227], [52.490421, 64837.5], [52.629639, 1745.623779], [55.05505, 14957.907227], [55.131981, 2181.107422], [56.04768, 4283.07666], [56.050331, 82094.9375], [57.034241, 2439.011719], [57.070782, 16090.922852], [63.162971, 2085.053955], [63.376781, 15599.984375], [65.062317, 2373.208496], [67.05497, 38378.707031], [67.891434, 2168.646973], [69.07061, 37203.542969], [71.086273, 22011.345703], [74.060699, 4225.405762], [79.054848, 21046.183594], [81.07048, 123373.171875], [81.07415, 2266.803711], [83.081444, 4660.117188], [83.086143, 63884.976562], [84.044998, 24652.982422], [85.101784, 11190.69043], [88.039673, 3140.099121], [91.054703, 4677.947266], [92.553032, 16003.761719], [93.070351, 51196.890625], [95.085953, 186168.25], [97.101601, 45259.636719], [97.856773, 2328.248535], [102.041382, 3760.437744], [102.055313, 843060.25], [105.070221, 10232.163086], [105.768944, 2415.274414], [107.085823, 74851.59375], [109.095787, 2939.664062], [109.101433, 143281.75], [109.108978, 5170.925293], [109.380173, 2261.736572], [111.117073, 29852.876953], [118.101059, 3529.518555], [119.085777, 7917.354492], [121.101303, 88152.117188], [123.10775, 3047.739502], [123.116867, 70627.664062], [125.132782, 14462.045898], [133.085861, 3078.368652], [133.100937, 14536.904297], [135.106201, 4569.552734], [135.116699, 116240.78125], [137.132187, 35095.839844], [147.116592, 24808.0625], [149.12323, 2132.239014], [149.132385, 131720.03125], [149.144592, 3420.717529], [151.148376, 18291.916016], [154.026733, 5319.220703], [161.132202, 19175.484375], [163.136032, 2188.526367], [163.147903, 82824.703125], [165.16394, 12452.741211], [175.148102, 17817.244141], [177.163498, 32163.193359], [179.17923, 9890.501953], [189.163239, 28388.595703], [191.179413, 9861.755859], [193.194382, 14708.879883], [200.004272, 4193.27002], [200.031631, 206694.609375], [203.179382, 37702.222656], [205.195038, 12616.236328], [207.210739, 13227.400391], [217.194733, 23890.576172], [219.210602, 12220.662109], [221.226944, 3274.631836], [231.211456, 6491.436523], [233.2258, 5106.020996], [235.243378, 2770.13501], [245.226639, 9091.72168], [247.24176, 6535.657227], [259.241486, 7458.145508], [261.256317, 16541.410156], [275.273407, 11754.769531], [289.287994, 6495.720703], [315.305054, 3178.920898], [371.365906, 55076.589844], [426.409454, 8087.703613], [472.274933, 8255.303711], [472.306763, 6543.389648], [472.41391, 1282503.125], [472.553101, 6766.373047], [478.493805, 2999.174072], [570.390625, 312853.90625], [590.801636, 3831.238037]], "ms2_explained_intensity": 0.8542}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "570.391000", "EXACTMASS": "569.385", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H56NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32H,7-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:3493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427248", "EXTRACTSCAN": "1862", "SCANS": "751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "751", "FORMULA": "C31H56NO6P", "INCHIAUX": "UWFWVRYBGSAXCF-ZFXOTWEQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0fk9-4910710000-90734ced2f30771fdf14"}, "peaks": [[52.49041, 6433.735352], [53.872711, 1783.464233], [54.660042, 1602.177124], [55.054989, 1975.083984], [56.05011, 8321.816406], [64.368217, 1506.142456], [67.054962, 3301.039551], [69.070549, 1967.280396], [71.086113, 2019.236084], [75.708611, 1707.491211], [79.054688, 1925.31604], [81.070427, 11824.022461], [83.08593, 5691.277832], [87.211739, 1894.640625], [90.977043, 4225.88916], [92.553139, 9106.152344], [93.070473, 3743.119629], [95.085861, 13609.354492], [102.048447, 3149.055908], [102.055283, 70609.765625], [107.085663, 7301.849609], [109.101219, 15239.134766], [111.117249, 3621.35376], [121.101448, 6019.554199], [121.980209, 1779.849854], [123.116859, 5310.426758], [125.230522, 1856.859253], [135.116623, 9938.201172], [149.132721, 10899.126953], [152.366379, 1862.701538], [163.148026, 4814.878418], [170.6203, 2030.616821], [177.164474, 2414.589355], [179.294693, 2425.791748], [184.783401, 2393.054932], [189.162964, 2681.79834], [192.462799, 2024.171509], [200.031281, 16371.571289], [203.179321, 3986.033936], [267.105835, 2589.393311], [276.490997, 1877.012329], [321.217926, 2228.651611], [371.36142, 4423.098633], [472.413788, 137862.484375], [570.388855, 32938.691406]], "ms2_explained_intensity": 0.7765}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.374000", "EXACTMASS": "555.369", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H54NO6P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(28(32)33)18-37-38(34,35)36)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31H,6-18H2,1-5H3,(H,32,33)(H2,34,35,36)/t20-,21?,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427249", "EXTRACTSCAN": "1863", "SCANS": "752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "752", "FORMULA": "C30H54NO6P", "INCHIAUX": "ATQGDQGAJXZENM-QSWVEEOJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-052r-8910320000-e3cd9c3feeb661778bfe"}, "peaks": [[50.933109, 13876.359375], [55.055012, 7249.522461], [57.07066, 5674.922363], [57.890919, 1814.452026], [61.816422, 3979.292236], [61.819469, 9139.941406], [63.26413, 1778.043945], [67.055038, 16360.879883], [69.07058, 14078.901367], [70.029449, 4889.541504], [71.086113, 7458.219727], [79.054863, 8070.711914], [81.07048, 59060.285156], [83.08606, 29976.722656], [85.10173, 4323.187012], [88.039833, 325053.6875], [91.055038, 4323.807129], [92.553139, 21366.978516], [93.070473, 18282.171875], [95.085983, 85758.484375], [97.101601, 12774.921875], [105.07019, 5021.547852], [107.085861, 30763.751953], [109.101479, 59462.117188], [109.109047, 2560.312256], [111.117203, 13838.473633], [114.334412, 1935.85791], [119.085663, 5021.750977], [121.10128, 32975.9375], [123.116852, 29473.265625], [125.132713, 8582.516602], [130.696579, 1968.661865], [133.101059, 5008.160156], [135.106476, 2535.952393], [135.116791, 55206.554688], [137.132401, 13971.830078], [140.010895, 2815.288086], [147.116882, 9762.890625], [149.132278, 64323.207031], [151.148148, 9976.267578], [160.375992, 2325.039307], [161.132507, 9697.897461], [163.147827, 37399.863281], [163.160431, 3194.825684], [165.164108, 6189.115234], [175.147568, 10311.917969], [177.1633, 14499.714844], [179.179077, 3351.833984], [185.998871, 5164.62793], [186.001968, 3462.828125], [186.015991, 193466.984375], [189.163422, 15123.112305], [191.179367, 8389.28418], [193.195175, 6349.824707], [203.179276, 17418.722656], [205.195145, 5116.423828], [207.210907, 8896.139648], [217.17601, 1916.438599], [217.19426, 13118.490234], [219.210022, 3518.261963], [231.210114, 5356.197754], [234.223602, 1994.640137], [245.225266, 6949.307129], [247.242188, 3609.705078], [259.242828, 4518.6875], [261.257294, 8453.352539], [289.287628, 3567.020264], [358.896027, 2175.229248], [371.36554, 38099.191406], [458.398132, 275561.03125], [463.047607, 2651.312012], [556.374878, 195115.609375]], "ms2_explained_intensity": 0.834}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.375000", "EXACTMASS": "555.369", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H54NO6P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(28(32)33)18-37-38(34,35)36)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31H,6-18H2,1-5H3,(H,32,33)(H2,34,35,36)/t20-,21?,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427250", "EXTRACTSCAN": "1864", "SCANS": "753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "753", "FORMULA": "C30H54NO6P", "INCHIAUX": "ATQGDQGAJXZENM-QSWVEEOJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-052r-8910320000-440686c32664b3cbe7a8"}, "peaks": [[50.930569, 3671.844482], [50.933102, 30437.681641], [51.85043, 1943.4552], [53.03944, 3234.53418], [55.055111, 16884.939453], [57.068581, 1741.54126], [57.070728, 19071.109375], [61.819462, 26791.035156], [67.051567, 2786.954346], [67.055008, 37177.847656], [69.067291, 3961.279053], [69.070633, 46403.875], [70.029404, 10786.424805], [71.086212, 19248.013672], [79.054893, 20236.408203], [81.070511, 155226.75], [81.074188, 2064.563965], [83.081497, 4944.285156], [83.086143, 69466.179688], [85.101753, 9231.773438], [88.039841, 822373.8125], [88.051048, 3821.884033], [89.042877, 3034.969238], [91.05455, 6255.378906], [92.547333, 4423.662598], [92.553757, 11708.438477], [93.070358, 55547.839844], [95.049316, 2787.081543], [95.077026, 3612.231445], [95.085983, 207871.984375], [97.101593, 44316.445312], [105.070312, 9061.00293], [107.085854, 80530.09375], [107.091423, 2207.753418], [107.142967, 2379.987061], [107.381348, 2177.992188], [109.09362, 2569.254883], [109.101463, 159518.84375], [109.10907, 5502.918457], [111.117012, 35992.597656], [119.085739, 9428.458984], [121.101318, 106880.210938], [123.116966, 81810.234375], [125.132393, 18498.380859], [133.101181, 18723.746094], [135.106216, 4909.674805], [135.116745, 143011.34375], [137.132339, 37621.089844], [140.010635, 7645.388672], [147.116547, 28308.730469], [149.123367, 3403.530518], [149.132401, 160311.015625], [149.144592, 4381.915527], [151.14798, 24255.746094], [161.132217, 24716.652344], [163.147858, 93254.585938], [165.163498, 22129.839844], [175.147995, 16345.583984], [177.163483, 39460.472656], [177.825912, 2379.678955], [179.179764, 14530.689453], [186.003159, 9063.061523], [186.016022, 529400.75], [188.021072, 2770.728027], [189.163803, 32099.990234], [191.179123, 11457.958008], [193.195389, 15936.268555], [203.179504, 40172.433594], [204.895264, 2651.501221], [205.195068, 18069.732422], [207.209991, 15895.162109], [217.194946, 26623.439453], [219.211349, 12734.102539], [221.226456, 2565.189209], [231.210526, 11298.517578], [233.22522, 4707.018066], [235.24086, 4709.415527], [245.225739, 17565.242188], [247.241943, 7918.436035], [249.258469, 4514.926758], [251.205368, 2732.939697], [259.241516, 9462.438477], [261.25769, 19027.328125], [273.259125, 2912.356934], [275.272797, 15597.109375], [287.270477, 3978.834961], [289.288422, 9052.293945], [301.292053, 2647.762939], [371.36618, 98523.804688], [399.91449, 2680.118164], [458.398376, 607113.75], [488.652344, 3666.062988], [556.375061, 497806.0625], [556.520081, 17258.128906]], "ms2_explained_intensity": 0.8369}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.375000", "EXACTMASS": "555.369", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H54NO6P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(28(32)33)18-37-38(34,35)36)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31H,6-18H2,1-5H3,(H,32,33)(H2,34,35,36)/t20-,21?,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427251", "EXTRACTSCAN": "1865", "SCANS": "754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "754", "FORMULA": "C30H54NO6P", "INCHIAUX": "ATQGDQGAJXZENM-QSWVEEOJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-052r-8910320000-93ac62f175b8473638cf"}, "peaks": [[50.930561, 3893.91333], [50.933102, 27535.541016], [52.82766, 1894.266846], [54.863689, 2222.635254], [55.05508, 18698.84375], [56.519661, 2024.077881], [57.070709, 14095.462891], [60.02116, 1837.459229], [61.816051, 2588.910889], [61.81945, 22409.269531], [64.901909, 1845.111084], [66.056763, 2146.812744], [67.051567, 3322.517334], [67.054939, 33689.585938], [69.070633, 34541.421875], [70.029411, 10915.416992], [71.086258, 13200.695312], [79.054787, 15997.304688], [81.065666, 5370.751465], [81.07048, 120208.109375], [81.074242, 1643.408325], [83.086121, 64680.949219], [83.090233, 1660.200195], [85.101669, 10176.164062], [88.028641, 4301.181152], [88.039833, 709145.5625], [88.050957, 3489.383789], [91.054863, 6634.146973], [92.551201, 14802.478516], [93.07032, 45247.976562], [95.085983, 171877.0], [97.101593, 40934.765625], [104.385292, 2529.669189], [105.070312, 7761.842773], [107.085747, 65635.101562], [109.101433, 151487.140625], [111.117027, 29438.011719], [119.085854, 7445.564941], [121.101303, 89504.851562], [121.107933, 2093.747559], [123.116951, 77262.789062], [123.126053, 2934.622559], [125.132713, 13176.024414], [133.101059, 10698.229492], [135.106216, 5375.839844], [135.116699, 115343.976562], [137.132339, 39312.703125], [139.14772, 4746.270508], [140.010132, 6167.711426], [147.11673, 20400.908203], [149.119995, 4692.652344], [149.12204, 2581.735352], [149.132294, 135140.953125], [149.144669, 4373.265137], [151.148193, 21305.386719], [161.132477, 21530.259766], [163.14801, 84210.460938], [164.427277, 2125.363525], [165.164062, 15365.155273], [175.147797, 14200.342773], [176.150421, 2708.649902], [177.163589, 35455.925781], [179.17952, 10885.574219], [185.980957, 3349.83252], [186.003052, 7745.495117], [186.015991, 429198.1875], [189.163574, 27232.822266], [191.179398, 13387.827148], [193.194962, 14559.063477], [196.871811, 2215.481201], [198.581192, 2721.083252], [203.179535, 38995.171875], [205.194763, 13117.138672], [207.211365, 11405.005859], [217.195236, 24548.255859], [219.210892, 11989.310547], [221.227539, 4883.020508], [231.209961, 8518.625977], [233.225891, 4603.928223], [234.046997, 2352.65918], [235.241699, 6406.182617], [245.225342, 11804.604492], [247.241745, 6592.379395], [250.542572, 2650.384521], [259.241821, 4935.007812], [261.257416, 18881.921875], [275.27298, 14196.348633], [289.288422, 7886.53418], [315.304626, 4536.863281], [329.318848, 4202.140625], [371.366333, 70780.882812], [458.398224, 532057.3125], [500.977142, 2666.924316], [519.309998, 3049.299072], [556.374878, 417113.40625]], "ms2_explained_intensity": 0.8372}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "556.376000", "EXACTMASS": "555.369", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H54NO6P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(28(32)33)18-37-38(34,35)36)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31H,6-18H2,1-5H3,(H,32,33)(H2,34,35,36)/t20-,21?,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:3492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427252", "EXTRACTSCAN": "1866", "SCANS": "755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "755", "FORMULA": "C30H54NO6P", "INCHIAUX": "ATQGDQGAJXZENM-QSWVEEOJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0a4r-9800330000-f965c07f08631fa78880"}, "peaks": [[50.903641, 1448.987305], [50.932911, 4518.291504], [52.74884, 1839.340942], [55.05479, 2832.846436], [59.382339, 1806.182251], [59.824669, 1593.639771], [61.81916, 3378.3396], [67.054672, 6023.500977], [69.070671, 3562.238037], [69.574059, 1724.700195], [71.086319, 2491.959473], [79.054626, 2184.716309], [81.070534, 16990.0625], [83.085953, 6538.31543], [87.796921, 1754.075317], [88.03981, 95305.820312], [90.977074, 2668.607666], [92.553909, 11904.735352], [93.070198, 7023.918457], [95.085983, 24300.408203], [97.10157, 4706.708496], [101.132584, 1861.720947], [107.085854, 9673.588867], [109.101433, 17009.699219], [111.116867, 4908.991699], [119.084419, 1895.95874], [121.101509, 11126.393555], [123.116837, 7908.965332], [123.133347, 1797.954346], [124.735687, 1930.19519], [135.116806, 13701.047852], [136.120895, 2150.030762], [137.132217, 3623.67334], [143.359344, 1851.408081], [147.116959, 3593.391357], [149.132462, 19953.082031], [151.148285, 4271.34668], [161.132782, 2509.080566], [163.147781, 11717.135742], [165.163681, 2368.000977], [177.163986, 4230.050293], [186.01593, 63151.558594], [189.162949, 3472.225342], [191.177185, 1857.857788], [193.19577, 2325.781982], [201.290634, 2167.213135], [203.179474, 4286.308594], [207.209091, 1879.055176], [217.194046, 2853.651123], [261.257782, 2709.722656], [371.363831, 12396.458984], [390.042603, 2490.506348], [441.427856, 2051.536865], [458.397858, 85350.070312], [458.463959, 3374.640625], [556.374146, 70534.578125], [556.461243, 2628.655273]], "ms2_explained_intensity": 0.7757}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "538.461000", "EXACTMASS": "537.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C36H59NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10,15,22,24-25,27-32,37-38H,7-9,11-14,16-21,23H2,1-6H3/t25-,27?,28?,29+,30-,31+,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427253", "EXTRACTSCAN": "1867", "SCANS": "756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "756", "FORMULA": "C36H59NO2", "INCHIAUX": "RRXYWDWVBOGRJV-KREQCGQOSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][#Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=C][C][=C][Ring2][Ring2][Ring2][O]", "SPLASH": "splash10-0f79-3900050000-7e5373d20ce9abcf83db"}, "peaks": [[50.185169, 67494.75], [55.052769, 87617.148438], [55.055092, 1058798.0], [55.793289, 62747.523438], [57.070759, 869846.0], [59.169231, 70803.414062], [59.825539, 433403.75], [59.828899, 3852151.0], [61.459888, 63180.117188], [65.039337, 157667.046875], [67.051582, 125681.398438], [67.054962, 1944672.75], [69.070633, 1790230.625], [71.086189, 724489.125], [77.827301, 60327.449219], [79.054787, 999045.4375], [81.07048, 6706849.0], [81.074631, 61227.296875], [81.075684, 94515.15625], [83.086098, 3272783.5], [83.091171, 117892.273438], [85.101608, 300117.71875], [91.054703, 4162905.75], [91.059898, 63817.3125], [92.550636, 511841.84375], [93.070374, 2588109.5], [95.049652, 1280155.625], [95.085983, 9538820.0], [95.090973, 137677.765625], [95.092369, 194163.484375], [97.095581, 143931.34375], [97.101601, 1957326.125], [97.107841, 133408.953125], [105.070122, 737998.5625], [107.078522, 133645.609375], [107.0858, 3648377.0], [107.091331, 63253.234375], [109.101448, 7245133.0], [111.117126, 1199282.5], [119.049263, 5607452.0], [119.056313, 96722.273438], [119.085823, 436077.96875], [121.092331, 144340.875], [121.101303, 4305067.0], [121.107986, 58138.242188], [121.110573, 107834.664062], [123.08049, 214892.328125], [123.116898, 3455040.0], [123.125931, 89258.09375], [125.104507, 84149.632812], [125.132233, 362644.25], [133.101273, 699348.5625], [134.611923, 95813.765625], [135.116714, 5243246.0], [136.051666, 893681.0], [137.059341, 706110.875], [137.132339, 1259263.0], [138.467438, 82498.25], [147.11673, 1000852.6875], [149.132355, 5302334.0], [149.144623, 156322.671875], [151.049896, 465687.34375], [151.054947, 261114.03125], [151.075211, 59327500.0], [151.095383, 369349.21875], [151.100388, 396622.09375], [151.107513, 146670.5], [151.147705, 998541.3125], [160.413925, 85186.257812], [161.132294, 966482.25], [163.133865, 109771.9375], [163.136841, 67696.710938], [163.147827, 3445322.25], [163.161804, 124737.570312], [165.0905, 128092.757812], [165.163834, 654961.5625], [166.086304, 180526.8125], [168.101685, 5320254.0], [175.147888, 683243.5], [177.163574, 1201930.375], [179.179596, 469513.4375], [189.163574, 1043453.9375], [191.164139, 80555.007812], [191.178986, 454712.4375], [192.092148, 78454.835938], [193.194809, 594061.0625], [203.179199, 1452426.5], [205.195206, 473196.09375], [207.21022, 534367.125], [217.194885, 925680.1875], [219.21077, 300935.71875], [221.225861, 160884.5625], [223.664413, 98594.71875], [231.210342, 284943.4375], [233.226822, 128372.671875], [245.226227, 275822.4375], [247.241547, 245820.84375], [259.241699, 231161.859375], [261.257324, 443938.71875], [272.814514, 88386.515625], [275.273315, 441725.34375], [288.119659, 101017.15625], [289.289307, 193452.78125], [301.288177, 97535.828125], [304.911743, 84825.84375], [347.773834, 80670.09375], [371.366577, 1685754.375], [388.392578, 261112.15625], [400.391479, 170619.53125], [538.289429, 491196.5625], [538.329956, 322189.3125], [538.460754, 70667736.0], [538.596863, 367476.0], [538.632568, 431554.53125]], "ms2_explained_intensity": 0.6446}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "591.451000", "EXACTMASS": "590.445", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H58N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h10,14,21-24,26-27,29,31-33,35,39-41H,6-9,11-13,15-20H2,1-5H3,(H,42,43)/t24-,26?,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427254", "EXTRACTSCAN": "1868", "SCANS": "757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "757", "FORMULA": "C38H58N2O3", "INCHIAUX": "JDWURNVAXILJOS-MXKOYQACSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0udm-2950020000-857ee79420c28f8df4a1"}, "peaks": [[51.015579, 38986.285156], [55.05508, 241794.65625], [56.324871, 19844.09375], [57.068539, 17442.236328], [57.070679, 195649.921875], [57.20649, 16277.833008], [63.332741, 19599.634766], [65.039337, 24809.927734], [65.712914, 81019.953125], [65.716743, 609543.6875], [67.051529, 38190.292969], [67.054977, 578362.6875], [69.07058, 537870.5], [71.086273, 216135.109375], [74.024246, 131183.21875], [79.05471, 309686.34375], [81.070488, 2035127.25], [81.074509, 35818.140625], [83.086113, 1067807.625], [83.091187, 43717.273438], [85.10173, 108875.210938], [91.05468, 140610.296875], [92.548042, 52680.039062], [92.554428, 104981.609375], [93.070312, 759365.0625], [95.085953, 3067392.75], [97.10154, 594750.5625], [102.263428, 21964.888672], [103.054588, 77505.351562], [105.070038, 176696.046875], [106.065483, 65678.203125], [107.078346, 37630.695312], [107.085808, 1125659.125], [109.101433, 2240321.0], [111.116982, 420214.78125], [115.054398, 104522.5], [117.05764, 62652.871094], [119.085701, 139775.28125], [120.080658, 129466.539062], [121.092262, 52076.210938], [121.101242, 1235300.25], [121.243439, 23427.5625], [123.116859, 1103259.375], [124.327408, 21747.523438], [125.132629, 225960.296875], [128.079529, 22400.580078], [130.065063, 55887.339844], [131.049118, 63289.644531], [132.08075, 181656.5], [132.264709, 26002.335938], [133.052353, 113120.773438], [133.064377, 33846.183594], [133.101028, 222048.609375], [134.052063, 33049.902344], [134.059921, 1558846.875], [134.070251, 61198.867188], [135.116699, 1839014.75], [135.127502, 29559.888672], [137.122513, 45574.628906], [137.132416, 530559.3125], [139.148117, 32969.109375], [142.065308, 28836.808594], [144.055405, 23948.115234], [146.059982, 121531.1875], [147.116684, 333795.9375], [148.075485, 6303977.5], [149.123474, 44248.902344], [149.132339, 1975843.875], [151.147903, 387972.15625], [158.059845, 449216.28125], [159.067429, 187713.34375], [160.039032, 82311.070312], [160.065308, 26576.277344], [160.07547, 1403520.0], [160.089005, 51849.996094], [161.132141, 364644.125], [162.044479, 114332.585938], [162.054703, 6080792.5], [163.137192, 27074.605469], [163.147858, 1207752.0], [163.16188, 34497.554688], [165.163589, 234284.015625], [175.08638, 406120.875], [175.147903, 279489.03125], [177.163574, 528364.4375], [179.179169, 190086.171875], [186.05455, 569988.9375], [189.163574, 471103.25], [191.179367, 216169.6875], [193.194977, 226771.953125], [201.163498, 29811.216797], [203.17926, 589015.625], [204.025894, 99562.710938], [204.034775, 128019.570312], [204.049911, 178806.53125], [204.065247, 15460076.0], [204.115891, 35726.84375], [205.194717, 207274.203125], [207.2099, 251429.296875], [217.194687, 358963.40625], [219.210129, 166441.90625], [221.074219, 31133.970703], [221.091675, 2634675.5], [221.225876, 75079.03125], [231.210251, 157690.078125], [233.225281, 90402.078125], [235.241608, 50295.59375], [243.211411, 31232.503906], [245.225906, 207999.5], [247.24176, 97940.492188], [249.754318, 22263.15625], [257.225922, 39942.980469], [259.242218, 105078.84375], [261.25708, 271947.46875], [273.257538, 41858.550781], [275.272461, 199559.71875], [287.273529, 38793.335938], [289.289276, 88171.53125], [301.287415, 30168.636719], [315.303741, 58116.152344], [329.319061, 41089.839844], [341.050323, 30205.935547], [369.35144, 104897.523438], [370.35675, 27053.949219], [371.366058, 1326899.0], [373.520294, 24335.734375], [388.393494, 257966.703125], [444.291962, 34305.433594], [444.382599, 1924877.625], [444.446106, 42581.1875], [545.446411, 130285.195312], [574.421692, 157739.953125], [591.255798, 79143.453125], [591.450684, 11109792.0]], "ms2_explained_intensity": 0.8162}, {"metadata": {"COMPOUND_NAME": "5-Hydroxytryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "591.451000", "EXACTMASS": "590.445", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H58N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h10,14,21-24,26-27,29,31-33,35,39-41H,6-9,11-13,15-20H2,1-5H3,(H,42,43)/t24-,26?,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427255", "EXTRACTSCAN": "1869", "SCANS": "758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "758", "FORMULA": "C38H58N2O3", "INCHIAUX": "JDWURNVAXILJOS-MXKOYQACSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0udm-2960020000-63e7b2f1b42f4c6d31bd"}, "peaks": [[51.015591, 13522.472656], [53.039551, 9570.625977], [55.055099, 116989.742188], [57.07074, 97329.15625], [59.577301, 7812.032715], [64.316513, 9111.081055], [65.712914, 27990.550781], [65.716751, 214670.921875], [67.051567, 16021.691406], [67.054993, 276673.34375], [68.050056, 10195.753906], [69.067337, 16800.371094], [69.070663, 206193.25], [71.083313, 8222.30957], [71.086288, 98418.148438], [71.177917, 9790.612305], [74.024246, 38701.277344], [76.040062, 14532.324219], [77.039337, 10318.15918], [79.054863, 139023.515625], [81.070503, 912059.6875], [81.074516, 12306.209961], [81.075508, 14615.516602], [83.086113, 375113.4375], [85.1017, 66505.757812], [91.054787, 46651.125], [92.55056, 59385.246094], [93.06443, 21438.125], [93.070312, 327420.1875], [95.049561, 17771.289062], [95.085983, 1251905.5], [95.090752, 19552.951172], [95.092323, 25900.462891], [97.101624, 224735.375], [103.054482, 28779.96875], [105.070061, 79949.898438], [106.065132, 28854.521484], [106.475548, 8757.961914], [107.049133, 12320.166016], [107.085823, 477537.6875], [107.091553, 9603.584961], [109.10144, 921824.6875], [111.117157, 187068.59375], [114.055267, 37749.351562], [115.054497, 36466.214844], [116.631577, 8498.770508], [117.057549, 13730.844727], [119.085762, 82435.070312], [120.080879, 55250.59375], [121.101257, 605618.0], [123.11692, 454372.65625], [125.132729, 79865.851562], [130.06485, 22438.212891], [131.049042, 42383.433594], [132.080734, 67752.164062], [133.052078, 46146.015625], [133.063675, 14452.924805], [133.101059, 93984.210938], [134.059952, 673149.6875], [134.07045, 21731.855469], [135.11676, 802208.125], [135.124649, 16375.828125], [137.132355, 248744.53125], [137.141403, 5766.861328], [139.148087, 16140.523438], [142.064758, 15006.391602], [144.405869, 9846.341797], [145.100967, 11992.517578], [146.059967, 45348.894531], [147.116638, 180884.140625], [148.075531, 2214436.75], [149.119995, 15193.415039], [149.132401, 834256.0625], [151.147934, 155201.71875], [153.321503, 8604.823242], [153.422012, 10988.325195], [158.059967, 184581.765625], [159.067505, 100238.171875], [159.116898, 12266.132812], [160.039062, 26894.548828], [160.075485, 625599.1875], [160.089081, 21570.958984], [161.132278, 190475.84375], [162.054749, 2770724.25], [163.133484, 11194.03125], [163.147934, 509013.125], [163.162018, 15892.779297], [165.16362, 105167.890625], [173.13205, 12474.548828], [175.086334, 190799.53125], [175.148071, 130504.289062], [176.070038, 22633.09375], [177.163605, 199880.953125], [179.179291, 86920.640625], [186.03891, 17771.330078], [186.05484, 283007.375], [186.071655, 15002.987305], [187.14772, 13473.938477], [189.163574, 188509.046875], [191.179138, 88127.648438], [193.195053, 91501.25], [193.665466, 8951.689453], [197.19101, 9722.533203], [201.164154, 23452.433594], [203.179291, 231462.0625], [204.025497, 43682.917969], [204.034546, 38383.765625], [204.065308, 7045750.5], [204.105255, 44789.367188], [205.194366, 84496.5625], [207.210297, 92866.46875], [215.177704, 10184.606445], [217.194687, 127976.320312], [219.210846, 79588.304688], [221.091766, 1340620.875], [221.226166, 34095.652344], [229.194534, 16869.666016], [231.211121, 58210.066406], [233.226425, 48348.613281], [235.242355, 21447.460938], [243.210312, 26288.724609], [245.225815, 72281.1875], [247.241684, 56090.539062], [249.257629, 12375.413086], [257.225555, 21018.3125], [259.240723, 47716.570312], [261.257141, 114155.679688], [273.258606, 11966.25293], [275.273193, 67603.632812], [287.272614, 29600.097656], [289.288025, 40070.066406], [301.287354, 16682.736328], [315.304138, 21924.111328], [369.350983, 150055.59375], [371.366241, 414349.1875], [388.391846, 70292.195312], [444.38269, 609566.3125], [444.447174, 13651.924805], [515.299927, 10036.492188], [541.774048, 9640.788086], [545.442444, 18475.65625], [574.422974, 40512.804688], [591.450867, 3934976.0], [591.525146, 64998.371094]], "ms2_explained_intensity": 0.8381}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.435000", "EXACTMASS": "505.428", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(36-23-33(37)26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-33,36-37H,9-11,15-23H2,1-5H3/t25-,28?,29+,30-,31+,32+,33?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427256", "EXTRACTSCAN": "1870", "SCANS": "759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "759", "FORMULA": "C35H55NO", "INCHIAUX": "KFHDPJLAEAMVSN-AWGVCMMESA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0089-6921000000-394bc0fc84e7d9903055"}, "peaks": [[51.023869, 143066.859375], [51.190022, 95748.757812], [53.039459, 340520.65625], [55.054981, 1056939.25], [56.270321, 275965.6875], [57.07077, 1373530.375], [60.02124, 120157.273438], [63.743469, 126281.28125], [65.039253, 259577.125], [67.051498, 217797.0], [67.05497, 3421417.75], [69.070618, 2772886.5], [71.086189, 1917950.0], [77.039398, 318655.71875], [79.050201, 217388.1875], [79.054848, 6117563.0], [79.058479, 91608.390625], [81.060509, 451885.625], [81.07048, 83785976.0], [81.07415, 1415437.5], [81.07811, 628908.625], [81.080322, 560192.25], [83.086098, 3729030.25], [85.101707, 1393768.375], [91.049187, 246452.375], [91.054657, 3499088.5], [92.551048, 895687.3125], [93.070351, 8831548.0], [95.049637, 797686.75], [95.08596, 12237734.0], [95.092453, 223495.015625], [97.096413, 102495.507812], [97.101593, 3588367.25], [103.054573, 1445982.375], [105.045113, 340919.59375], [105.064308, 115590.484375], [105.070183, 6580051.5], [105.075844, 86141.976562], [105.74807, 129395.164062], [107.078468, 278622.65625], [107.085823, 8570493.0], [107.09346, 127360.773438], [109.064842, 165166.6875], [109.101433, 10342223.0], [111.117012, 2862626.0], [117.069969, 605926.6875], [119.085648, 4817647.0], [120.080872, 42004152.0], [121.092239, 203568.203125], [121.101257, 6984206.5], [123.107651, 209465.359375], [123.116867, 5227877.0], [125.132599, 1651993.625], [127.148201, 155850.546875], [131.085403, 1110729.125], [132.081024, 157643.828125], [133.093246, 111547.59375], [133.101074, 6115188.0], [135.106186, 274708.59375], [135.116745, 8967197.0], [137.132324, 2386975.25], [138.082596, 158667.734375], [138.091141, 8689787.0], [139.148041, 238314.484375], [145.100998, 2161137.0], [147.107849, 244687.171875], [147.116638, 12762293.0], [149.12323, 155290.515625], [149.132294, 7218364.5], [149.144653, 170849.53125], [151.148026, 1643332.25], [155.509888, 146254.140625], [158.096939, 429768.1875], [159.116714, 1758783.0], [160.345825, 127446.0625], [161.132263, 11652637.0], [163.147919, 3480028.0], [165.163696, 1792319.625], [173.132263, 1646480.25], [175.136276, 132403.78125], [175.147903, 7676670.5], [175.163544, 249888.9375], [176.107162, 179023.03125], [177.163467, 1719315.625], [179.179138, 1937039.5], [187.147858, 2192805.0], [189.151138, 78469.3125], [189.163513, 5677397.0], [191.17926, 845100.8125], [193.194855, 2054001.625], [201.163406, 3325455.0], [203.159988, 216681.515625], [203.17926, 4706838.0], [205.194672, 1654569.125], [207.210251, 1422908.25], [215.179108, 5027320.0], [217.194778, 2326975.25], [219.210419, 1752518.0], [221.226471, 284211.21875], [229.194702, 4253988.0], [231.210541, 578139.0], [233.225647, 2207822.25], [235.241852, 195420.15625], [241.19429, 357661.21875], [243.210297, 7011408.5], [245.225861, 759663.4375], [247.241913, 1076948.0], [257.226013, 2772356.5], [259.241669, 3015881.5], [261.257812, 1025818.125], [271.241913, 729139.25], [273.257446, 2049164.625], [275.273254, 383145.90625], [285.256165, 863347.25], [285.847961, 137843.609375], [287.272675, 3514331.5], [289.28891, 272769.03125], [299.272858, 505863.53125], [301.288422, 2150700.5], [303.303711, 218037.453125], [313.288788, 1189807.75], [327.301666, 228903.46875], [369.350677, 29061426.0], [413.082825, 161866.953125], [488.423676, 879886.6875], [506.434937, 6715567.5], [506.499115, 132133.671875]], "ms2_explained_intensity": 0.9394}, {"metadata": {"COMPOUND_NAME": "Epinephrine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.438000", "EXACTMASS": "551.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10-11,15,20,23-24,27-31,34,38-40H,7-9,12-14,16-19,21-22H2,1-6H3/t24-,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427257", "EXTRACTSCAN": "1871", "SCANS": "760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "760", "FORMULA": "C36H57NO3", "INCHIAUX": "LNTSNNVXZOIBMC-CAUYNZGASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0uea-3900020000-c6daa8b77f8f870e72c9"}, "peaks": [[53.039268, 2163.281006], [55.055119, 24339.525391], [57.07077, 19587.130859], [60.268051, 1696.091797], [61.378731, 3438.118652], [61.382111, 43234.152344], [62.761379, 2169.603516], [66.269386, 2083.92749], [66.43277, 2182.769775], [67.05162, 3938.876465], [67.055, 55726.773438], [67.55584, 2030.755859], [68.408867, 2053.44873], [69.070648, 47771.261719], [71.086327, 21975.839844], [72.169037, 2365.731689], [72.352158, 2456.025391], [74.821609, 2038.045044], [77.039337, 2525.880615], [79.054871, 27016.759766], [81.063316, 3356.204102], [81.065613, 5459.149414], [81.070503, 179371.953125], [82.074013, 2840.999756], [83.086113, 94012.164062], [85.101898, 12196.020508], [91.054764, 20008.388672], [92.549294, 7749.883789], [93.064507, 4262.515625], [93.070351, 75719.757812], [94.425163, 2216.160889], [95.049553, 9652.144531], [95.085983, 263609.21875], [95.09111, 3831.447998], [95.092323, 5071.286133], [97.101593, 52678.820312], [103.054482, 5272.73584], [105.070099, 14054.755859], [107.078377, 3314.304688], [107.085823, 97582.757812], [107.091888, 1850.276733], [109.101448, 198976.0], [109.10672, 3571.300049], [109.1091, 5798.718262], [111.11721, 36224.113281], [119.049278, 47415.886719], [119.085457, 8190.68457], [120.080902, 61723.390625], [121.084259, 25463.736328], [121.101257, 115887.398438], [121.10778, 1993.93811], [123.044128, 80684.3125], [123.116951, 102671.492188], [123.124336, 1904.440918], [123.126099, 3625.542236], [124.60643, 2263.484131], [125.132584, 18267.320312], [127.829773, 2287.16748], [133.101135, 17369.568359], [135.106125, 4458.419922], [135.116776, 158115.734375], [135.124695, 2833.071289], [136.075592, 217074.0625], [137.122604, 4140.40625], [137.13237, 48993.265625], [139.148193, 2985.82959], [147.044006, 42753.617188], [147.116791, 29732.775391], [149.132401, 170582.171875], [149.144775, 4844.760742], [151.075256, 6149.455566], [151.147827, 28477.974609], [161.132614, 19838.695312], [163.133896, 3229.501465], [163.147919, 112783.90625], [164.151962, 2578.538086], [165.054459, 279682.125], [165.163559, 18246.179688], [175.147842, 20778.123047], [177.163589, 51063.824219], [179.179245, 17570.931641], [182.080994, 370832.46875], [189.163528, 35026.902344], [191.179276, 15868.494141], [193.194717, 19309.832031], [203.179214, 45897.414062], [205.195328, 16800.779297], [207.210327, 21207.042969], [217.194656, 28774.203125], [219.21048, 11978.05957], [221.226242, 7034.498047], [222.583206, 2403.799316], [231.209976, 16550.253906], [233.226715, 7845.495605], [245.225891, 13409.123047], [247.241486, 10392.34668], [259.241425, 10860.742188], [261.257233, 23814.068359], [275.272919, 10937.764648], [289.289246, 9405.887695], [315.30545, 3326.746582], [329.320099, 3042.019775], [371.366577, 100289.992188], [400.400421, 2826.992676], [490.439758, 3046.023193], [491.443054, 8382.487305], [492.446655, 59110.734375], [506.434265, 8807.30957], [534.455444, 2703.065186], [552.439636, 792929.875]], "ms2_explained_intensity": 0.745}, {"metadata": {"COMPOUND_NAME": "Epinephrine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.440000", "EXACTMASS": "551.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10-11,15,20,23-24,27-31,34,38-40H,7-9,12-14,16-19,21-22H2,1-6H3/t24-,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427258", "EXTRACTSCAN": "1872", "SCANS": "761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "761", "FORMULA": "C36H57NO3", "INCHIAUX": "LNTSNNVXZOIBMC-CAUYNZGASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0uys-2900020000-98747ce4183a60a9c8bf"}, "peaks": [[53.039478, 2787.416748], [55.055099, 28740.953125], [57.070721, 24777.867188], [59.97485, 2253.910889], [61.378769, 6503.641113], [61.38213, 59194.636719], [63.08007, 2364.96875], [64.917877, 2162.522949], [65.021759, 2354.369385], [67.055031, 60710.535156], [69.067307, 3623.916504], [69.070633, 55549.9375], [71.086189, 26208.007812], [73.070862, 2435.460205], [74.09687, 2674.397949], [79.054863, 34348.90625], [81.070511, 220483.125], [81.074699, 2158.640381], [81.075653, 3023.976807], [83.086128, 111577.695312], [85.101669, 15944.481445], [91.054771, 35305.464844], [92.549637, 13411.023438], [93.070389, 89776.921875], [95.049622, 18695.408203], [95.086014, 324713.34375], [95.091164, 4345.800781], [97.09568, 4724.884766], [97.101593, 74838.578125], [105.070129, 17262.072266], [105.965424, 2566.984619], [107.078453, 4479.895508], [107.085831, 121263.351562], [107.091461, 1605.442627], [109.064499, 2927.102051], [109.101471, 258558.84375], [111.117119, 49756.65625], [118.06485, 2545.667969], [119.049332, 115648.117188], [119.08551, 14703.087891], [120.080887, 3722.165771], [121.064781, 6507.035156], [121.092484, 4508.842285], [121.101318, 146285.765625], [121.107887, 2000.506958], [123.035088, 5957.162109], [123.044167, 179199.28125], [123.051399, 3340.187988], [123.053436, 4963.78125], [123.116943, 125705.703125], [123.123703, 2666.432373], [125.132523, 30183.769531], [133.101166, 23327.863281], [135.116791, 196887.96875], [135.124619, 3993.629883], [136.075623, 462863.78125], [137.059219, 3549.924805], [137.132385, 60293.054688], [137.148499, 2930.914062], [138.107498, 3886.793213], [139.148346, 5527.736816], [147.044037, 108259.554688], [147.055771, 5209.721191], [147.116837, 43525.226562], [149.132385, 231836.78125], [151.147888, 47549.945312], [161.131897, 29435.744141], [163.133774, 3064.165039], [163.147995, 146094.421875], [163.162094, 4639.465332], [165.054489, 571835.9375], [165.163864, 32434.222656], [175.148209, 24959.287109], [176.69989, 2274.637207], [177.163574, 59114.332031], [179.179077, 21130.431641], [182.081039, 723226.875], [189.146271, 3150.62085], [189.163513, 56638.765625], [191.179092, 24778.652344], [193.194733, 26229.105469], [203.179199, 68729.804688], [205.195053, 22859.869141], [207.21048, 28535.779297], [217.195023, 43870.574219], [217.214279, 3984.804688], [219.210449, 16360.046875], [221.226486, 4337.204102], [231.210846, 15446.297852], [233.226425, 9016.96582], [235.242142, 6150.885742], [245.225983, 23365.347656], [247.241745, 14925.047852], [249.256897, 3704.352295], [257.226562, 3170.638428], [259.240997, 13297.655273], [261.257294, 26969.71875], [275.27298, 24283.425781], [287.272247, 4580.651367], [289.287933, 11118.598633], [301.287109, 5335.047363], [315.306396, 6034.328125], [329.319519, 3090.712402], [332.183258, 3199.761719], [371.366608, 154984.484375], [395.278015, 3536.508545], [534.387939, 3761.583984], [552.440186, 1070210.0], [569.423218, 2643.197998]], "ms2_explained_intensity": 0.792}, {"metadata": {"COMPOUND_NAME": "Epinephrine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "552.440000", "EXACTMASS": "551.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10-11,15,20,23-24,27-31,34,38-40H,7-9,12-14,16-19,21-22H2,1-6H3/t24-,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427259", "EXTRACTSCAN": "1873", "SCANS": "762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "762", "FORMULA": "C36H57NO3", "INCHIAUX": "LNTSNNVXZOIBMC-CAUYNZGASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-1911000000-12032b9b2fd5f5b255de"}, "peaks": [[53.03968, 4402.657715], [55.053082, 4020.630615], [55.055099, 42057.875], [57.070759, 47822.242188], [61.38213, 21395.832031], [65.039421, 8135.562012], [67.051613, 5320.544922], [67.054977, 105215.851562], [69.070633, 107184.421875], [71.08622, 51432.582031], [77.039543, 6097.455566], [79.054893, 65671.960938], [81.070488, 327672.25], [81.074562, 4253.083984], [83.081459, 7254.072266], [83.08609, 121605.109375], [85.101822, 37140.632812], [91.054703, 324992.25], [91.059418, 5371.170898], [91.063217, 5816.215332], [91.832489, 3809.854248], [92.551819, 29350.630859], [93.064461, 7007.523438], [93.070351, 163657.9375], [95.049583, 84428.445312], [95.085968, 329110.78125], [95.09079, 4548.98877], [95.092392, 6260.607422], [97.101593, 95770.0625], [105.070213, 365942.8125], [107.049187, 5607.297363], [107.078438, 8787.518555], [107.085823, 211153.078125], [107.09156, 3904.880615], [107.093262, 5630.79834], [109.064713, 10477.678711], [109.101471, 212019.875], [109.109108, 7132.75293], [111.117111, 86012.9375], [115.055168, 6593.416992], [117.070007, 105245.632812], [119.049248, 341110.0625], [119.061798, 6874.42334], [119.085678, 171024.734375], [120.08033, 10106.745117], [121.064438, 8187.09668], [121.101257, 160112.21875], [123.080383, 33675.292969], [123.116867, 118413.0], [125.132477, 39652.28125], [128.061783, 5419.564453], [129.07019, 27362.064453], [130.077972, 11214.943359], [131.085495, 223566.546875], [133.101105, 360267.0], [133.115906, 5597.01123], [135.080994, 6919.823242], [135.11676, 149081.515625], [136.051636, 47520.332031], [137.059738, 44552.863281], [137.095917, 9676.828125], [137.132263, 49880.15625], [139.148331, 5334.161133], [142.077606, 10239.303711], [143.085464, 59427.632812], [144.093018, 19075.679688], [145.101059, 320512.15625], [147.116699, 245540.65625], [147.128647, 8436.992188], [149.096069, 5658.358398], [149.132462, 113794.695312], [151.027985, 7062.685547], [151.042679, 11935.683594], [151.04982, 37862.820312], [151.054886, 20952.800781], [151.075226, 5037494.5], [151.095398, 33794.472656], [151.100403, 35770.316406], [151.108704, 16999.03125], [151.113937, 6138.831543], [151.129044, 5774.066406], [151.147064, 32147.300781], [152.078888, 6968.370605], [155.085297, 4868.935059], [157.101044, 105823.976562], [158.108749, 4521.251953], [159.116669, 757225.25], [161.132263, 187626.84375], [163.111496, 10089.268555], [163.147736, 51834.699219], [165.126602, 5901.666016], [165.163727, 27851.625], [168.072296, 7331.156738], [168.1017, 1220267.625], [168.131134, 7592.995605], [171.116684, 63545.0], [173.120758, 3682.827637], [173.132263, 259357.609375], [175.147903, 89702.945312], [177.127213, 27061.234375], [177.163345, 33042.273438], [179.179581, 36651.484375], [183.116089, 4379.317871], [185.132065, 77506.25], [187.147797, 139872.84375], [187.164612, 8244.951172], [189.163147, 48034.152344], [191.1427, 15051.351562], [191.179138, 22482.074219], [193.194443, 30215.505859], [197.131577, 7318.907227], [199.148087, 117344.914062], [199.161514, 2604.288574], [201.163559, 157085.890625], [203.146362, 4712.921387], [203.179825, 25838.865234], [205.158722, 13480.876953], [205.194672, 44249.449219], [207.210083, 24947.892578], [213.163467, 180853.890625], [215.179199, 73508.382812], [217.158386, 17707.396484], [217.194748, 25577.365234], [219.17543, 9583.563477], [219.210541, 35287.511719], [221.226227, 6621.881836], [227.179047, 82717.5625], [229.194565, 36196.007812], [231.173782, 13590.104492], [231.209717, 20375.082031], [233.190796, 5821.358398], [233.225708, 54307.929688], [239.181198, 6511.873047], [241.194489, 140773.609375], [243.21019, 14219.132812], [245.189346, 8633.317383], [245.225769, 41764.628906], [247.241699, 47612.472656], [253.193268, 8176.588867], [254.202789, 13837.582031], [255.210312, 110736.390625], [255.235611, 8412.570312], [257.226562, 35226.050781], [259.205811, 15745.603516], [259.241364, 51298.570312], [261.257599, 19789.505859], [269.226288, 11509.47168], [271.241882, 31402.435547], [273.224091, 10012.023438], [273.257111, 38770.316406], [275.272644, 6296.782715], [283.242004, 13694.050781], [285.257782, 20028.09375], [287.272125, 23202.234375], [297.256195, 16144.601562], [299.272614, 17794.630859], [301.287384, 25987.867188], [303.268005, 9205.59082], [311.27301, 18554.994141], [313.288666, 121902.210938], [325.289581, 11806.482422], [327.303619, 31469.619141], [341.318665, 9566.183594], [367.335266, 1102377.5], [385.345703, 263456.65625], [414.371704, 7153.427734], [534.437683, 5361.242188], [552.439941, 403133.84375]], "ms2_explained_intensity": 0.9419}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "515.492000", "EXACTMASS": "514.486", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C34H62N2O/c1-24(2)11-10-12-25(3)30-15-16-31-29-14-13-27-23-28(36-22-9-7-8-21-35-26(4)37)17-19-33(27,5)32(29)18-20-34(30,31)6/h24-25,27-32,36H,7-23H2,1-6H3,(H,35,37)/t25-,27?,28?,29+,30-,31+,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427260", "EXTRACTSCAN": "1874", "SCANS": "763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "763", "FORMULA": "C34H62N2O", "INCHIAUX": "LDGXXWPMJHIREM-NGMVRAFPSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-014i-3500090000-bc9d58b49960ab287a98"}, "peaks": [[52.11372, 162890.71875], [55.055111, 1955680.375], [57.070759, 1558390.25], [57.270561, 189892.0], [57.272209, 393364.5625], [57.273769, 2015303.0], [57.27692, 15126676.0], [59.229599, 139217.296875], [60.04525, 948223.9375], [67.051559, 256888.875], [67.054993, 4049558.5], [69.06678, 245619.796875], [69.070618, 5124039.0], [70.70649, 168055.96875], [71.086197, 931275.5625], [72.04509, 3956759.25], [79.054848, 1532213.625], [81.06559, 320055.6875], [81.070488, 10747862.0], [81.074158, 181507.578125], [83.086113, 5821721.5], [83.091171, 235884.953125], [84.081322, 377330.8125], [85.101898, 474561.78125], [86.09697, 28899870.0], [89.477127, 147144.328125], [91.05481, 629120.3125], [92.551361, 1391408.0], [93.064453, 284569.21875], [93.070381, 4795460.5], [95.085968, 17004558.0], [95.092293, 363804.78125], [97.101471, 2765214.75], [103.123207, 586315.375], [105.07045, 1039564.875], [107.085793, 6374698.0], [109.093712, 220968.03125], [109.101433, 12078569.0], [109.109077, 437010.25], [111.117188, 1777102.0], [119.085838, 669765.125], [121.101273, 6656584.0], [123.116814, 5265421.5], [125.132523, 644167.25], [126.090973, 283948.8125], [128.099457, 567702.375], [128.106979, 42649756.0], [128.869858, 541791.0], [133.101089, 1310563.5], [135.106201, 301496.65625], [135.116699, 7563831.0], [137.132202, 2316834.75], [145.124359, 1003881.5625], [145.133377, 66291880.0], [147.116577, 1718164.5], [149.122391, 145908.578125], [149.132324, 8010723.0], [151.147751, 867308.625], [161.132172, 1394948.125], [163.147919, 4670064.0], [165.164093, 597316.625], [175.147766, 1004602.8125], [177.163452, 1584893.375], [179.179459, 320779.28125], [185.286896, 194631.8125], [189.163101, 1309744.125], [191.17923, 431198.9375], [193.195404, 698264.0], [203.17926, 1924310.0], [205.194702, 350390.84375], [207.210983, 585629.0625], [217.194901, 1160661.375], [219.210083, 404646.1875], [231.210632, 243362.640625], [247.241425, 243321.4375], [259.243591, 316388.53125], [259.931885, 206513.921875], [261.258301, 553913.625], [275.272461, 478769.75], [289.289612, 193425.21875], [371.365509, 1373313.75], [443.023315, 220463.78125], [456.453064, 340277.03125], [515.333496, 1903528.875], [515.492554, 283419616.0], [515.616028, 1345579.625], [515.653748, 1883188.5], [516.503235, 212366.875]], "ms2_explained_intensity": 0.4456}, {"metadata": {"COMPOUND_NAME": "aspartame_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "665.486000", "EXACTMASS": "664.482", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C41H64N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-14,26-27,29-36,42H,10-12,15-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,29?,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427261", "EXTRACTSCAN": "1875", "SCANS": "764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "764", "FORMULA": "C41H64N2O5", "INCHIAUX": "VQIBOGSYBDOARS-RCOFZZFFSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-05v1-3950001000-299758d8944fa63b6587"}, "peaks": [[50.93306, 95529.09375], [53.039459, 19504.257812], [55.052681, 20428.923828], [55.05508, 260177.921875], [57.070709, 181003.75], [60.787521, 12637.803711], [65.039436, 15137.359375], [67.05497, 518226.21875], [67.058571, 31110.378906], [67.273804, 31158.902344], [68.890213, 14292.09375], [69.070633, 477814.3125], [70.029503, 90624.460938], [71.086197, 210573.265625], [73.938522, 35953.910156], [73.943123, 261935.171875], [77.039238, 15941.813477], [79.054802, 287343.90625], [81.07048, 1681083.875], [81.074501, 26268.705078], [83.086082, 819974.375], [83.09111, 30449.212891], [85.101723, 75628.054688], [88.03981, 821134.1875], [88.045372, 26246.525391], [91.054626, 631149.125], [92.550751, 129757.335938], [93.070351, 716466.1875], [95.049316, 58087.660156], [95.085968, 2472813.25], [95.090683, 49063.253906], [97.10157, 433504.84375], [98.023987, 26686.652344], [103.054314, 136587.984375], [105.070213, 156774.625], [107.078323, 28592.859375], [107.0858, 943111.5], [109.10144, 1834295.875], [111.117027, 284109.25], [119.073021, 17829.900391], [119.0858, 120390.75], [120.080879, 5327669.0], [120.098534, 31493.753906], [121.056686, 27279.498047], [121.064903, 384576.71875], [121.101242, 1086984.25], [121.110298, 21906.109375], [123.107689, 31214.320312], [123.116852, 857036.5], [123.126244, 19597.914062], [125.132469, 137214.5625], [129.070099, 29968.636719], [130.065048, 363143.15625], [131.049118, 225226.109375], [131.085541, 19624.388672], [133.100891, 196236.921875], [135.08078, 34843.632812], [135.116714, 1358889.25], [136.120346, 16422.931641], [137.132355, 337222.75], [139.148117, 15120.490234], [144.080551, 105736.875], [145.064835, 19110.355469], [146.095963, 19651.529297], [147.091263, 81061.421875], [147.116669, 328461.09375], [147.128479, 17933.648438], [148.120804, 16976.966797], [149.132339, 1394488.5], [151.148132, 185377.21875], [157.064651, 99630.460938], [158.058975, 15006.451172], [161.132309, 242261.359375], [163.07515, 346304.3125], [163.088684, 19562.460938], [163.133865, 18967.773438], [163.147827, 787265.0], [165.163315, 120941.617188], [172.061493, 12380.893555], [172.075272, 345930.53125], [172.089081, 26767.615234], [173.132431, 14512.460938], [175.074753, 30779.972656], [175.086365, 1742547.5], [175.147919, 187417.25], [176.070312, 33849.453125], [177.163651, 302078.03125], [179.179459, 94508.515625], [180.068848, 40482.429688], [180.101624, 4940966.5], [181.607086, 13005.820312], [182.059906, 164016.3125], [189.101578, 101488.1875], [189.148224, 7968.495605], [189.163589, 317710.1875], [190.085953, 224977.40625], [191.179428, 143475.71875], [193.194717, 125600.09375], [200.070358, 1409387.75], [203.081268, 106703.351562], [203.179276, 358479.8125], [203.197174, 30325.591797], [205.194992, 110126.554688], [207.210663, 131632.015625], [217.096954, 427218.5625], [217.194748, 232107.234375], [218.080978, 181796.96875], [219.210587, 91680.171875], [221.225784, 36893.722656], [228.064926, 159317.78125], [231.210068, 87156.617188], [233.226059, 46345.273438], [235.1073, 4000054.75], [235.241501, 30563.027344], [236.110489, 22954.259766], [242.081207, 19580.130859], [245.071472, 10953.970703], [245.091537, 559942.9375], [245.226425, 87034.867188], [246.076508, 30710.173828], [247.241058, 68523.84375], [249.12291, 36978.261719], [259.241425, 54595.332031], [260.091248, 1134155.875], [261.257202, 146737.765625], [263.102295, 509289.21875], [273.256592, 19655.730469], [275.272339, 93751.765625], [277.086334, 32142.164062], [277.117767, 1210351.875], [277.148895, 35409.660156], [278.102264, 82315.25], [287.270813, 23059.349609], [289.28891, 50984.480469], [295.128235, 3726321.75], [295.196716, 22329.730469], [315.304657, 38176.339844], [329.320648, 16765.728516], [370.352295, 34315.117188], [371.365692, 471611.25], [414.407379, 66596.40625], [458.398102, 1934534.75], [605.466125, 690342.75], [665.487366, 4852235.5], [665.579773, 62722.335938], [665.715454, 30709.136719]], "ms2_explained_intensity": 0.8748}, {"metadata": {"COMPOUND_NAME": "aspartame_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "665.488000", "EXACTMASS": "664.482", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C41H64N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-14,26-27,29-36,42H,10-12,15-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,29?,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427262", "EXTRACTSCAN": "1876", "SCANS": "765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "765", "FORMULA": "C41H64N2O5", "INCHIAUX": "VQIBOGSYBDOARS-RCOFZZFFSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-0111-2960001000-fc28c1b6bb0fa1ad256d"}, "peaks": [[50.933022, 57248.304688], [55.055092, 105982.359375], [57.07074, 77392.460938], [61.996719, 10282.28418], [62.959221, 7908.237305], [67.055, 240905.9375], [67.273727, 13500.389648], [69.070587, 166235.984375], [70.029427, 71722.125], [71.086281, 80317.179688], [73.943077, 187933.90625], [77.039543, 11539.665039], [79.054878, 146779.828125], [81.065659, 24858.558594], [81.070503, 721765.8125], [81.074623, 7936.407227], [81.075539, 8925.351562], [83.086113, 335089.8125], [85.101593, 27948.556641], [88.039848, 640226.375], [88.044678, 9440.535156], [91.049202, 23829.015625], [91.054703, 413720.46875], [92.552177, 109921.609375], [93.070396, 297279.21875], [95.049721, 18617.667969], [95.085999, 911513.375], [95.091141, 9400.924805], [95.092522, 19099.015625], [97.101593, 158477.375], [98.023827, 26620.183594], [103.054642, 105504.304688], [105.070213, 58256.300781], [107.085869, 379979.0625], [109.10144, 671238.125], [109.109047, 24766.9375], [109.153671, 9268.414062], [111.117126, 111931.859375], [119.072571, 12370.615234], [119.085762, 51332.730469], [120.08091, 4600289.0], [120.087837, 62181.304688], [120.098373, 28510.851562], [121.06488, 335102.59375], [121.101219, 392430.75], [123.11689, 334264.46875], [125.132294, 46361.59375], [128.061935, 10436.517578], [128.070541, 40928.328125], [129.070038, 25305.941406], [130.065109, 349335.9375], [131.049057, 146104.09375], [133.101028, 75105.601562], [135.080246, 20342.398438], [135.106216, 17022.837891], [135.116776, 493936.8125], [137.132462, 127976.453125], [144.080627, 97844.414062], [145.064087, 17978.400391], [146.096451, 29344.078125], [147.091736, 59510.566406], [147.116577, 114247.1875], [148.075775, 16269.59082], [149.132385, 526433.125], [151.147797, 86148.367188], [157.064499, 88151.265625], [161.132156, 113073.15625], [163.07518, 279024.15625], [163.088852, 15786.079102], [163.135269, 21526.769531], [163.147964, 300415.0625], [163.161942, 12993.024414], [165.16394, 40033.445312], [172.0755, 289106.78125], [175.086395, 1421428.875], [175.147278, 62862.527344], [176.070511, 22294.568359], [177.102722, 18448.238281], [177.163635, 130502.203125], [179.179321, 20906.324219], [180.101685, 4326963.0], [182.059921, 161038.78125], [189.101944, 105385.59375], [189.163483, 106436.640625], [190.085968, 201737.3125], [191.179077, 47938.988281], [193.195267, 42836.753906], [200.070419, 1244195.5], [203.081024, 56321.652344], [203.179016, 139455.8125], [205.09787, 14121.151367], [205.194885, 47043.027344], [207.210785, 49344.511719], [208.596649, 10618.15918], [217.076141, 19768.583984], [217.096909, 346961.53125], [217.194855, 100243.492188], [218.080887, 157687.234375], [219.210663, 24090.835938], [228.06514, 117686.429688], [231.211105, 28628.246094], [233.226028, 23383.720703], [235.058472, 28548.435547], [235.107361, 3421441.25], [237.12323, 114944.234375], [242.080185, 26043.019531], [245.091599, 504826.4375], [245.116974, 23356.892578], [245.226318, 35863.050781], [246.076248, 21222.943359], [247.241531, 29207.234375], [249.123032, 21030.84375], [259.241455, 24391.291016], [260.09137, 1016671.875], [261.256531, 52587.269531], [263.074219, 20711.701172], [263.102142, 416644.5625], [275.273254, 40634.308594], [277.086609, 24354.539062], [277.117859, 1025820.4375], [277.149139, 24974.326172], [278.102448, 74926.289062], [289.288757, 24700.837891], [295.102844, 59241.917969], [295.128296, 3105547.0], [295.197174, 16064.072266], [301.288849, 13934.753906], [315.304138, 14817.118164], [369.351227, 35307.535156], [371.366394, 167674.984375], [414.408539, 34065.027344], [458.331299, 15590.114258], [458.398315, 1048066.1875], [458.541962, 11041.775391], [605.465515, 272914.3125], [665.48761, 3385347.25]], "ms2_explained_intensity": 0.8781}, {"metadata": {"COMPOUND_NAME": "aspartame_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "687.470000", "EXACTMASS": "664.482", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C41H64N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-14,26-27,29-36,42H,10-12,15-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,29?,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427263", "EXTRACTSCAN": "1877", "SCANS": "766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "766", "FORMULA": "C41H64N2O5", "INCHIAUX": "VQIBOGSYBDOARS-RCOFZZFFSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-0f79-1052009000-6de16b058582f27a42ac"}, "peaks": [[76.385551, 18993.964844], [83.717613, 2205.777832], [89.781212, 2632.86084], [92.552658, 25660.134766], [100.738243, 2389.888184], [103.107552, 2045.050171], [104.175667, 2714.855225], [119.473991, 2630.321289], [120.191292, 2126.508301], [202.06366, 2267.55957], [202.067429, 1958.495605], [202.083542, 175245.453125], [212.069519, 2727.299072], [256.09375, 47265.460938], [258.073395, 3566.787354], [300.083679, 91410.414062], [317.11026, 15944.483398], [627.451782, 18208.314453], [669.453918, 12321.233398], [687.468994, 335603.375], [688.470398, 4272.171875], [719.932861, 3205.734619]], "ms2_explained_intensity": 0.4784}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.445000", "EXACTMASS": "499.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO2/c1-23(2)10-9-11-24(3)28-15-16-29-27-14-13-25-22-26(34-21-8-6-7-12-31(35)36)17-19-32(25,4)30(27)18-20-33(28,29)5/h13,23-24,26-30,34H,6-12,14-22H2,1-5H3,(H,35,36)/t24-,26?,27+,28-,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427264", "EXTRACTSCAN": "1878", "SCANS": "767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "767", "FORMULA": "C33H57NO2", "INCHIAUX": "LNNIOLBBZPQDIA-WTMXSKCQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-6921010000-79f6efb2afd807c7ad32"}, "peaks": [[53.039459, 9199.801758], [55.055038, 35681.335938], [55.602139, 10097.926758], [55.605019, 42233.410156], [57.068161, 4397.53418], [57.070728, 49422.726562], [62.019791, 3880.336426], [64.673332, 3783.372314], [65.039268, 5020.68457], [66.099274, 3886.256836], [67.051521, 9071.936523], [67.054962, 139787.359375], [69.070633, 151189.671875], [71.082619, 6069.986816], [71.086243, 79173.03125], [77.039124, 5945.116699], [79.05014, 10526.183594], [79.054863, 245774.640625], [79.058456, 4613.455078], [81.060608, 17232.994141], [81.070488, 2986646.0], [81.078056, 15726.692383], [81.080467, 23544.484375], [81.091789, 5134.038086], [83.086113, 138844.515625], [85.101784, 51922.917969], [91.054642, 105654.0], [92.551048, 32876.152344], [93.070358, 317048.09375], [95.049683, 32632.527344], [95.08596, 507968.46875], [96.081383, 35103.8125], [97.065178, 20213.697266], [97.101547, 132826.328125], [105.045433, 6503.600586], [105.064461, 3669.912842], [105.070168, 220270.453125], [107.074959, 5595.584961], [107.078323, 9445.180664], [107.085793, 327794.6875], [109.09359, 9692.922852], [109.101418, 420770.78125], [111.117058, 128192.28125], [112.075813, 9452.375], [114.091553, 275652.28125], [115.075531, 33777.726562], [117.07029, 17443.685547], [119.085663, 219214.984375], [121.09227, 8262.823242], [121.101257, 276574.90625], [123.11689, 210453.765625], [124.112572, 7080.753418], [125.13253, 63479.191406], [130.086151, 11139.063477], [131.085312, 39278.359375], [132.094147, 15452.711914], [132.101822, 896285.3125], [133.092972, 4006.669922], [133.101074, 254268.109375], [133.111221, 10768.007812], [135.11673, 367613.0], [137.132202, 90607.867188], [139.148132, 12314.973633], [141.081467, 4330.38623], [144.101944, 6318.016113], [145.101013, 97786.335938], [145.111908, 7306.09668], [147.104416, 9379.348633], [147.107773, 9241.728516], [147.116638, 569507.6875], [149.122864, 5707.841797], [149.132339, 318423.09375], [149.144608, 10465.301758], [151.147827, 61521.496094], [152.106781, 31558.884766], [153.163391, 6599.977539], [159.116638, 89542.359375], [161.121246, 9111.609375], [161.132278, 487503.84375], [163.147812, 130737.070312], [165.163666, 71696.617188], [170.117264, 119028.765625], [173.13237, 74947.210938], [175.136169, 4016.080322], [175.147888, 327706.8125], [176.124466, 4589.57666], [177.163391, 60028.554688], [179.179291, 73107.65625], [181.195572, 5644.940918], [185.134094, 4768.837402], [187.147964, 95192.742188], [189.163544, 221965.84375], [191.179474, 46929.640625], [193.194901, 75030.59375], [201.163483, 151589.15625], [203.15976, 7715.471191], [203.179184, 209931.609375], [205.194778, 67895.257812], [207.210388, 62407.90625], [215.179123, 205472.890625], [217.194839, 84590.15625], [219.210205, 77576.5625], [221.226349, 16923.666016], [229.194611, 151466.53125], [231.209747, 27591.873047], [233.225784, 112860.59375], [235.24144, 15937.948242], [241.19487, 17045.833984], [243.190308, 4088.082031], [243.210312, 265774.125], [245.225693, 31790.568359], [247.241043, 41744.125], [255.209198, 6337.229004], [257.225708, 121104.617188], [259.241455, 104340.34375], [261.25708, 37651.113281], [271.241058, 23141.509766], [273.257263, 98036.734375], [275.273193, 16025.011719], [285.257416, 35283.402344], [287.272644, 131159.515625], [287.30481, 6126.245605], [289.288422, 12759.364258], [299.272369, 28541.304688], [301.288452, 85610.125], [303.304047, 18969.291016], [313.288239, 39906.734375], [369.350739, 1361121.125], [500.445282, 837084.75]], "ms2_explained_intensity": 0.9035}, {"metadata": {"COMPOUND_NAME": "Epinephrine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "554.456000", "EXACTMASS": "553.45", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H59NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10,15,20,23-24,26-31,34,38-40H,7-9,11-14,16-19,21-22H2,1-6H3/t24-,26?,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427265", "EXTRACTSCAN": "1879", "SCANS": "768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "768", "FORMULA": "C36H59NO3", "INCHIAUX": "WYHFGKXXTCHQNK-BYHNSHKXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-2900060000-278308b1efecded7790e"}, "peaks": [[55.05513, 11564.105469], [57.070621, 7911.727539], [59.601768, 5665.80127], [59.604919, 21582.464844], [61.60265, 8247.266602], [61.606129, 71797.03125], [65.039429, 2461.250488], [67.055008, 24602.197266], [69.070686, 24020.486328], [69.144203, 2585.679688], [71.086128, 9509.634766], [79.054901, 21977.378906], [81.070488, 80017.023438], [83.08609, 35649.816406], [85.101753, 3452.110352], [91.054733, 102995.21875], [92.549843, 6976.93457], [92.555763, 5146.275391], [93.070381, 50840.492188], [95.049583, 28409.072266], [95.079712, 4055.672852], [95.086014, 111889.195312], [95.091293, 2108.34082], [95.092262, 3396.224609], [97.10157, 24937.943359], [105.070152, 48046.664062], [107.085861, 61107.179688], [109.101479, 79200.046875], [111.116913, 10970.59668], [117.069809, 3173.584473], [119.049263, 117103.65625], [119.085693, 47596.425781], [121.10125, 42033.046875], [123.080513, 5825.319824], [123.116943, 30933.3125], [125.13237, 3015.674561], [131.085434, 9689.141602], [133.101181, 49550.320312], [135.116776, 88901.085938], [136.051636, 20952.326172], [136.98851, 2354.239502], [137.059784, 19441.511719], [137.132553, 11035.423828], [142.685577, 2778.494629], [145.101318, 20411.824219], [147.11676, 63860.300781], [149.059845, 3581.537354], [149.132477, 40405.734375], [151.049881, 9738.735352], [151.055923, 5093.72168], [151.075256, 1259049.5], [151.100418, 9205.826172], [151.107681, 3266.97998], [151.148026, 6940.885742], [159.116837, 22857.966797], [161.132309, 100722.992188], [163.147903, 23828.285156], [165.163589, 4098.236816], [166.086166, 22352.664062], [167.088867, 2817.016602], [168.08699, 3381.79126], [168.1017, 94352.484375], [173.132721, 15772.75], [175.148087, 32888.988281], [177.163849, 7779.614746], [179.17981, 3785.783447], [180.101944, 4960.755371], [187.147568, 16242.123047], [189.163498, 19693.541016], [191.180176, 4571.068848], [193.195068, 6518.342285], [201.163391, 20826.765625], [203.179321, 13542.507812], [205.195541, 5803.058105], [206.097534, 2867.063965], [206.102203, 2100.250732], [206.117294, 102957.25], [207.210098, 5539.561035], [215.179337, 24040.458984], [217.194122, 12605.923828], [219.210327, 5503.406738], [223.946411, 2811.77002], [229.195099, 9132.59668], [233.226135, 7233.462891], [243.210953, 12662.274414], [247.241745, 7227.935059], [257.226013, 9598.287109], [259.241943, 7030.75], [261.25592, 3837.518799], [273.257538, 4636.115234], [287.271942, 5526.689453], [369.350739, 37939.785156], [386.377869, 8270.916016], [388.942444, 3060.952148], [398.377747, 7337.04248], [536.445312, 389365.625], [554.274414, 8797.736328], [554.455994, 1298040.875], [554.594055, 5436.530762], [554.633972, 8127.409668]], "ms2_explained_intensity": 0.698}, {"metadata": {"COMPOUND_NAME": "Epinephrine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "554.456000", "EXACTMASS": "553.45", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H59NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10,15,20,23-24,26-31,34,38-40H,7-9,11-14,16-19,21-22H2,1-6H3/t24-,26?,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427266", "EXTRACTSCAN": "1880", "SCANS": "769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "769", "FORMULA": "C36H59NO3", "INCHIAUX": "WYHFGKXXTCHQNK-BYHNSHKXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0udi-2900040000-c18a9de26fd9e2d7572b"}, "peaks": [[50.69001, 2226.612061], [52.38821, 2158.512695], [54.163342, 2217.24585], [55.055092, 17783.857422], [57.070702, 16191.707031], [58.579479, 2231.833008], [59.604729, 2525.220215], [61.60257, 11636.78125], [61.606091, 92882.421875], [62.621899, 2242.713623], [62.94883, 2333.135986], [65.039391, 2812.404297], [67.052063, 2283.322754], [67.054962, 24564.738281], [69.067291, 3321.270264], [69.070587, 41317.074219], [69.934731, 2574.102051], [71.086197, 12381.12207], [79.054832, 22413.128906], [81.070473, 106190.445312], [83.086113, 46935.121094], [85.101837, 3665.149658], [89.472954, 2441.5625], [91.05468, 127900.734375], [91.059647, 2443.138428], [92.550697, 24327.369141], [93.070374, 67049.8125], [95.049599, 34354.398438], [95.085983, 150055.296875], [95.0923, 4679.5], [95.26902, 2742.125977], [97.10157, 31426.716797], [102.055267, 8470.319336], [105.063293, 3885.380371], [105.070168, 64817.210938], [107.047989, 2852.847412], [107.085777, 73510.085938], [109.064667, 2904.790771], [109.10141, 96507.953125], [111.11705, 19382.378906], [117.070473, 4505.962402], [117.839142, 2437.964844], [119.049232, 160483.28125], [119.085678, 69354.648438], [121.101242, 68009.101562], [123.080429, 7916.566406], [123.116882, 44206.5], [125.131958, 5658.036621], [131.085556, 16001.488281], [133.100998, 71509.203125], [133.111008, 3346.92334], [135.116684, 127049.59375], [136.05162, 24410.689453], [137.059402, 19561.369141], [137.132523, 17237.46875], [138.61084, 3741.380371], [141.376022, 2571.685547], [145.101089, 31031.894531], [147.116653, 97826.273438], [149.132355, 62301.777344], [149.141022, 1571.161133], [151.050003, 14769.624023], [151.054779, 10914.15918], [151.075195, 1971543.5], [151.095291, 11885.711914], [151.100418, 13488.40625], [151.107452, 4847.174316], [151.147934, 11669.603516], [152.078476, 5269.052734], [159.116409, 39301.644531], [161.118759, 5867.259766], [161.132294, 127574.765625], [163.147842, 31427.0625], [165.163681, 5609.470215], [166.085892, 7075.9375], [168.101685, 277540.90625], [168.319611, 2562.256592], [172.00795, 2712.217529], [173.118866, 4251.216309], [173.131836, 22125.939453], [175.147934, 49662.253906], [177.163696, 10441.345703], [179.178482, 4355.753906], [180.101196, 7986.842773], [187.14769, 23623.970703], [189.163589, 32275.537109], [191.178207, 5824.732422], [193.195099, 11467.478516], [195.53447, 2560.421631], [199.146881, 2897.382812], [201.163361, 33653.597656], [203.179367, 30212.765625], [205.194717, 11460.430664], [206.117462, 8709.169922], [207.210251, 6499.828613], [215.17926, 43356.945312], [217.194763, 20709.730469], [219.210312, 7268.907715], [229.194626, 20269.308594], [231.210403, 4090.999512], [233.226105, 10998.325195], [243.210159, 17720.652344], [245.225479, 5130.550293], [247.24173, 4835.78125], [257.226044, 16181.198242], [259.241974, 14670.663086], [261.257385, 5197.435059], [273.257568, 7229.019043], [287.272614, 10798.594727], [313.288025, 4502.787598], [360.34848, 3365.240234], [369.350555, 61479.296875], [404.389008, 7315.396484], [416.388458, 5159.248047], [456.38266, 6955.409668], [536.445984, 34017.511719], [554.280151, 9562.825195], [554.455688, 1695865.0], [555.459167, 3942.807373]], "ms2_explained_intensity": 0.7004}, {"metadata": {"COMPOUND_NAME": "Carnosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.474000", "EXACTMASS": "596.467", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H60N4O3/c1-23(2)7-6-8-24(3)29-11-12-30-28-10-9-25-19-26(13-16-35(25,4)31(28)14-17-36(29,30)5)38-18-15-33(41)40-32(34(42)43)20-27-21-37-22-39-27/h21-26,28-32,38H,6-20H2,1-5H3,(H,37,39)(H,40,41)(H,42,43)/t24-,25?,26?,28+,29-,30+,31+,32?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427267", "EXTRACTSCAN": "1881", "SCANS": "770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "770", "FORMULA": "C36H60N4O3", "INCHIAUX": "ZOMIVPWTYKCSJQ-ZSOIGSRUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-01ot-1910130000-deffa82146d156be454e"}, "peaks": [[51.034161, 2077.560059], [51.157001, 8327.555664], [51.350891, 1907.697632], [53.475769, 2143.684814], [55.055019, 7374.080566], [57.07066, 4738.678711], [60.083519, 2070.000488], [64.244507, 2065.164307], [64.281662, 2267.958252], [66.381813, 6313.762207], [66.385803, 45008.753906], [67.055031, 12751.298828], [69.070473, 10000.993164], [70.065781, 10317.5625], [71.086151, 6256.558105], [78.065468, 2228.939209], [79.054771, 8776.430664], [81.070488, 63991.722656], [82.053574, 2958.39624], [82.073769, 8325.296875], [82.961441, 2031.167969], [83.060799, 12989.195312], [83.086067, 15283.066406], [85.101517, 3057.438232], [90.055267, 19969.580078], [91.054619, 11221.120117], [92.550346, 10946.354492], [93.045158, 11210.023438], [93.070251, 17724.886719], [95.060699, 24960.939453], [95.086037, 59129.128906], [97.101593, 8878.711914], [100.40921, 3415.220703], [104.049004, 2470.198975], [105.033798, 4043.548584], [105.070061, 9791.353516], [107.085968, 23704.841797], [109.076622, 3628.767822], [109.101433, 45577.386719], [110.071533, 664595.125], [111.074707, 14696.72168], [111.116837, 6905.170898], [112.087334, 3498.419189], [119.085617, 8516.03125], [121.101334, 23724.419922], [122.071274, 35338.226562], [123.116661, 17960.558594], [133.101105, 12361.624023], [134.071259, 3364.416016], [135.116623, 42273.058594], [136.087463, 2887.109863], [137.132217, 9772.822266], [138.066132, 11943.632812], [145.101028, 2532.799561], [146.071167, 7347.557617], [147.116837, 12700.768555], [149.132416, 31409.59375], [149.365326, 3715.05835], [151.148148, 7173.598633], [152.081711, 204450.1875], [152.607422, 3353.698486], [153.085342, 2576.154785], [154.774094, 2521.608887], [156.062759, 4520.620117], [156.066269, 4304.504883], [156.076614, 378127.15625], [157.07991, 8006.116699], [159.116806, 3496.406006], [161.13237, 21876.470703], [162.136108, 4897.700195], [163.148163, 19817.121094], [164.081528, 91010.671875], [164.095337, 4116.962402], [165.084457, 3018.395996], [173.132385, 3614.45459], [175.14827, 9204.632812], [177.163712, 4997.810547], [180.076462, 94350.867188], [181.080536, 3725.499512], [181.108261, 42316.570312], [187.147751, 4105.147461], [189.164017, 8491.107422], [191.178574, 4598.586426], [192.077042, 17940.287109], [193.195969, 4333.316895], [198.072205, 3848.401611], [198.087097, 311085.03125], [199.089859, 6121.222168], [201.162903, 2877.17749], [203.179535, 7966.649902], [208.111649, 7216.810547], [209.101929, 11961.19043], [210.087006, 184698.265625], [211.089844, 11955.984375], [217.194565, 6199.920898], [224.105423, 3292.739746], [227.113373, 107859.007812], [227.13588, 5146.598633], [228.117111, 21626.949219], [229.117966, 7332.104492], [245.226334, 3524.093506], [261.257996, 5924.945801], [339.912506, 2775.658936], [369.352295, 9647.069336], [371.365204, 11411.263672], [394.364929, 2939.954346], [398.381348, 2937.332764], [400.392548, 62790.425781], [403.020996, 2998.694092], [459.401672, 5204.945312], [460.317627, 3730.018066], [460.413605, 188308.28125], [485.080505, 12490.621094], [491.249146, 5183.26123], [497.352173, 3226.485107], [541.144409, 10061.582031], [597.472168, 832900.0625], [597.673096, 6015.995605]], "ms2_explained_intensity": 0.749}, {"metadata": {"COMPOUND_NAME": "Carnosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.473000", "EXACTMASS": "596.467", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H60N4O3/c1-23(2)7-6-8-24(3)29-11-12-30-28-10-9-25-19-26(13-16-35(25,4)31(28)14-17-36(29,30)5)38-18-15-33(41)40-32(34(42)43)20-27-21-37-22-39-27/h21-26,28-32,38H,6-20H2,1-5H3,(H,37,39)(H,40,41)(H,42,43)/t24-,25?,26?,28+,29-,30+,31+,32?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427268", "EXTRACTSCAN": "1882", "SCANS": "771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "771", "FORMULA": "C36H60N4O3", "INCHIAUX": "ZOMIVPWTYKCSJQ-ZSOIGSRUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-01ot-1910020000-e91312010dac19db747e"}, "peaks": [[51.147789, 4461.151855], [51.157021, 46903.414062], [55.018978, 9641.404297], [55.05505, 27342.138672], [56.05048, 6767.469727], [57.070751, 27280.798828], [57.971981, 4745.643555], [59.23518, 4208.538574], [64.928413, 5891.346191], [65.154877, 4615.916504], [66.251877, 5247.614746], [66.381912, 29461.962891], [66.385818, 202189.90625], [67.052078, 5315.151855], [67.055023, 62486.460938], [67.653419, 4912.646973], [69.070557, 51568.871094], [69.534477, 4414.080566], [70.065804, 8331.202148], [71.086418, 30039.039062], [72.044693, 6819.51416], [79.054878, 41593.039062], [81.045609, 5550.881348], [81.065697, 8322.439453], [81.070503, 232668.015625], [82.053482, 10610.31543], [83.060921, 56947.699219], [83.081383, 10090.725586], [83.08609, 127574.1875], [83.623299, 5084.058594], [85.057129, 5222.380371], [85.101517, 13198.21582], [90.055527, 82696.429688], [91.054703, 12379.375], [91.461678, 5923.90918], [92.548927, 28516.972656], [92.555359, 16005.296875], [93.045174, 54568.464844], [93.070374, 85695.179688], [95.060822, 130739.234375], [95.076843, 6139.633789], [95.07972, 7456.703125], [95.085953, 318189.46875], [97.101562, 78435.804688], [105.070221, 23641.005859], [107.07933, 8504.665039], [107.085854, 107547.367188], [109.10144, 249439.75], [110.03804, 7044.391113], [110.055801, 18612.857422], [110.071541, 3579005.75], [110.07737, 58907.816406], [110.083603, 27087.882812], [110.087242, 26591.738281], [111.055237, 11059.634766], [111.117088, 43998.066406], [112.087227, 22194.673828], [119.085876, 14222.049805], [121.101334, 143262.3125], [122.071373, 131143.65625], [123.116837, 118861.03125], [125.132263, 23469.294922], [133.101196, 24040.199219], [134.071213, 30074.197266], [135.106277, 10528.314453], [135.116669, 200850.328125], [136.087357, 15854.067383], [137.132599, 55349.210938], [138.065735, 52979.726562], [139.050064, 11144.203125], [146.071182, 41214.175781], [147.116699, 42629.730469], [148.086853, 5747.196777], [149.123123, 6415.594238], [149.13237, 226100.875], [149.365402, 10465.679688], [151.147583, 30899.498047], [152.08168, 1296197.875], [156.076614, 1964021.625], [161.131958, 37329.171875], [163.147812, 123555.351562], [164.070496, 6163.674316], [164.081635, 345810.5625], [165.163589, 25490.689453], [175.148178, 25258.623047], [177.163742, 56235.742188], [179.179108, 20534.816406], [180.076523, 545498.1875], [180.092896, 12848.797852], [181.108109, 130309.21875], [182.092819, 12011.649414], [189.164017, 49866.5625], [191.179138, 18384.365234], [192.076416, 71308.0625], [193.19548, 18465.9375], [198.072906, 43052.601562], [198.087082, 2366908.5], [198.124725, 13969.397461], [203.179199, 62821.484375], [205.19519, 23823.318359], [207.21106, 20506.945312], [209.103027, 38743.75], [210.087021, 821722.9375], [217.19519, 36140.4375], [219.210434, 5850.441895], [227.095673, 4427.330566], [227.113419, 281515.59375], [228.116074, 14435.333008], [231.210358, 12383.447266], [245.2258, 17943.175781], [247.240906, 13489.195312], [259.241608, 7459.063965], [261.257202, 27410.599609], [275.273041, 25053.984375], [289.288818, 17112.017578], [315.305267, 7092.705078], [371.366882, 81867.234375], [400.393158, 205513.171875], [460.41391, 904791.8125], [597.273743, 22382.5], [597.472534, 3610703.75], [597.628662, 23926.789062], [597.670166, 26899.105469]], "ms2_explained_intensity": 0.7869}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "532.435000", "EXACTMASS": "531.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-23-20-24(34-29(31(37)38)10-7-11-30(35)36)16-18-32(23,4)28(25)17-19-33(26,27)5/h21-29,34H,6-20H2,1-5H3,(H,35,36)(H,37,38)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427269", "EXTRACTSCAN": "1883", "SCANS": "772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "772", "FORMULA": "C33H57NO4", "INCHIAUX": "HZKNJXOVOYZZTH-CNRLCHSASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00lr-2914000000-5a444c7eced838604164"}, "peaks": [[52.320389, 1646.927612], [54.814671, 1720.859985], [55.054939, 6343.174316], [56.105251, 1869.122437], [57.070641, 5337.358887], [59.165459, 1902.549438], [67.055008, 14284.328125], [69.070618, 17862.53125], [71.086113, 7925.064941], [71.76075, 2126.531738], [72.493431, 1870.496094], [73.690987, 2059.0896], [74.396744, 2128.324219], [74.856613, 1879.180542], [79.054848, 17049.316406], [81.07045, 33168.632812], [83.086067, 11912.508789], [85.10144, 3311.813232], [89.060066, 4035.978271], [91.054733, 13363.455078], [92.548378, 9645.049805], [92.554947, 12284.025391], [93.070282, 28408.193359], [94.077904, 5554.671875], [95.04966, 5085.518066], [95.08596, 62793.25], [97.065018, 3591.692627], [97.101433, 12092.180664], [105.070168, 25078.3125], [106.050201, 2221.163818], [107.049339, 18332.15625], [107.085808, 31282.421875], [108.057243, 5830.208496], [109.065071, 2972.016113], [109.101501, 23181.839844], [111.08065, 4064.572266], [111.116898, 7672.980469], [114.091553, 38880.597656], [115.075218, 5310.44873], [117.070107, 10321.695312], [118.078278, 4700.089844], [119.085678, 20732.855469], [121.064827, 16059.826172], [121.101334, 28529.001953], [122.072403, 4377.376953], [122.108566, 2396.30249], [123.080276, 8953.802734], [123.11705, 9904.191406], [125.13224, 3741.39917], [128.106995, 2725.183838], [129.069809, 8673.77832], [130.086105, 2299.5625], [131.085388, 20204.023438], [132.101852, 163616.15625], [133.06427, 2737.454834], [133.085968, 4044.309082], [133.101105, 27172.650391], [134.108276, 2326.619873], [135.080353, 5199.673828], [135.116821, 34953.515625], [136.088135, 18835.867188], [137.132507, 6177.149414], [139.075134, 2633.888672], [141.069916, 5002.617676], [142.077423, 5009.244141], [143.085281, 27242.291016], [144.093307, 4213.098633], [145.101028, 24541.548828], [145.133331, 6083.495605], [147.079971, 7493.730957], [147.116562, 18872.320312], [148.060837, 4786.76416], [148.096603, 8467.229492], [149.096008, 5489.833008], [149.132339, 19540.152344], [155.08606, 3795.142578], [156.092941, 6952.32373], [157.100739, 23323.494141], [158.108917, 15947.329102], [159.080032, 6386.682617], [159.116516, 26503.398438], [161.09581, 21535.806641], [161.132614, 14599.671875], [163.112015, 2914.385742], [163.147476, 10908.907227], [164.119492, 2613.242676], [169.100845, 5821.249023], [170.108231, 3556.799072], [171.11647, 12703.035156], [173.096649, 3398.61084], [173.13205, 12325.563477], [175.111832, 10842.174805], [175.147156, 4563.081055], [176.119415, 2821.688232], [177.127457, 4382.859375], [177.164047, 5192.517578], [179.179932, 3940.476562], [183.116089, 10931.698242], [185.132446, 7717.473145], [187.147308, 6346.541504], [189.127716, 2177.776123], [189.163757, 6815.371582], [191.17955, 5070.229004], [193.195312, 2368.705322], [197.132324, 8252.355469], [199.147949, 9647.661133], [201.163834, 10258.547852], [203.178192, 3387.450439], [206.203064, 2369.720215], [211.147568, 15843.323242], [213.162918, 4998.595703], [215.142471, 6982.164062], [215.17865, 2764.611084], [219.210922, 3185.706543], [225.16214, 2615.059326], [227.179611, 4531.422363], [229.158295, 10797.523438], [229.193649, 2757.777588], [239.178696, 4898.692871], [241.194092, 2768.222656], [243.174301, 3947.928955], [243.210068, 2737.647461], [245.22612, 3947.695557], [246.233582, 3515.275635], [247.241684, 25856.255859], [253.193634, 10192.374023], [259.241211, 2895.511475], [261.25766, 3592.008789], [271.204681, 10382.207031], [271.240234, 2478.741455], [281.223938, 3343.631836], [289.879517, 2491.860352], [297.257446, 2204.023926], [299.236603, 3390.579346], [313.288177, 6130.020508], [337.959137, 2378.323975], [341.318298, 4384.902832], [351.303772, 12684.827148], [355.298401, 8435.123047], [356.306458, 52750.4375], [356.347839, 3051.540527], [365.319977, 4612.133301], [366.327179, 53533.785156], [366.37326, 3261.985352], [367.333649, 4345.370605], [369.314484, 185859.171875], [369.351288, 3443.23584], [383.33136, 6444.29541], [384.286652, 4105.188477], [384.337769, 139559.625], [384.375427, 2973.609863], [514.47699, 9298.161133], [532.437927, 3983.003174], [532.496277, 20955.214844], [554.429749, 2347.57959]], "ms2_explained_intensity": 0.9319}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "532.437000", "EXACTMASS": "531.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-23-20-24(34-29(31(37)38)10-7-11-30(35)36)16-18-32(23,4)28(25)17-19-33(26,27)5/h21-29,34H,6-20H2,1-5H3,(H,35,36)(H,37,38)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427270", "EXTRACTSCAN": "1884", "SCANS": "773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "773", "FORMULA": "C33H57NO4", "INCHIAUX": "HZKNJXOVOYZZTH-CNRLCHSASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001j-4910020000-badb5e83844aa8562da9"}, "peaks": [[50.50312, 1583.05835], [54.754822, 1941.061768], [55.05497, 9569.647461], [57.070549, 9167.49707], [59.159389, 10457.527344], [60.04512, 8011.384277], [65.789787, 1827.106567], [67.054947, 18830.951172], [69.070557, 15177.963867], [71.086082, 10001.022461], [72.543854, 1902.38916], [73.01123, 7208.421387], [79.054787, 8187.999023], [81.070427, 66479.3125], [81.606033, 1774.918213], [83.086082, 32557.689453], [85.101646, 9141.583984], [88.039841, 43377.199219], [88.045319, 2662.662598], [91.054771, 4585.861816], [92.552391, 9328.883789], [93.070267, 23802.292969], [95.079781, 4782.075195], [95.08593, 93705.414062], [97.101509, 26292.40625], [102.055328, 9648.314453], [105.070358, 2668.260254], [106.050087, 46200.066406], [107.085709, 31402.960938], [109.101402, 73177.867188], [111.117126, 17874.849609], [119.085548, 5539.206543], [120.065788, 2986.266846], [121.10125, 45993.082031], [123.116859, 40999.066406], [125.132462, 8609.253906], [130.049927, 13468.766602], [131.033951, 5460.367676], [133.101242, 6226.704102], [135.116714, 62985.859375], [135.630386, 2138.94751], [137.132248, 20624.023438], [144.065155, 6290.348145], [145.031555, 37715.003906], [147.116318, 10849.414062], [148.051331, 1563.328857], [148.060196, 108481.53125], [149.120132, 2287.866455], [149.121994, 1338.60022], [149.132263, 67535.21875], [151.147873, 13947.915039], [161.132553, 10502.736328], [162.058228, 15644.722656], [162.075928, 8966.710938], [162.135651, 3822.247803], [163.147736, 47397.59375], [165.163666, 10208.195312], [172.788727, 2665.505371], [175.147949, 7988.503418], [177.163391, 19484.478516], [179.179489, 5098.216797], [181.335831, 2327.325684], [189.164093, 18006.292969], [191.178528, 9691.626953], [193.195343, 4323.754395], [203.179459, 21244.916016], [205.195602, 8249.580078], [207.211411, 4363.536621], [217.194778, 15186.700195], [219.210327, 4696.930664], [221.226807, 4208.981934], [231.210388, 8747.178711], [233.226883, 3723.199707], [237.569626, 2283.674805], [245.226761, 8132.685547], [247.243027, 3618.652344], [259.241882, 2826.598633], [261.257294, 5565.140625], [275.272766, 4660.29834], [288.182587, 2246.789551], [289.289032, 4026.388428], [345.045349, 2466.912598], [371.365784, 13033.772461], [385.381989, 38808.425781], [387.324677, 2449.016357], [458.398956, 2317.784912], [472.413269, 3501.625488], [532.433044, 229573.8125]], "ms2_explained_intensity": 0.7615}, {"metadata": {"COMPOUND_NAME": "Phenylethanolamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.451000", "EXACTMASS": "507.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(36-23-33(37)26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-13,24-25,27-33,36-37H,9-11,14-23H2,1-5H3/t25-,27?,28?,29+,30-,31+,32+,33?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427271", "EXTRACTSCAN": "1885", "SCANS": "774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "774", "FORMULA": "C35H57NO", "INCHIAUX": "DZDLLBQQYKLCTH-AVHLLMFISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0ab9-3900150000-b6ab69abc434a76e93e8"}, "peaks": [[54.490341, 190512.4375], [54.493271, 1221917.75], [55.055092, 1448896.375], [56.49136, 574034.9375], [56.494431, 4282225.5], [57.068069, 115404.070312], [57.070709, 1136602.375], [58.58242, 101874.867188], [66.763313, 76320.492188], [67.054962, 2776027.75], [69.066841, 124302.601562], [69.07061, 2477706.75], [71.086197, 1283948.25], [71.175018, 89706.914062], [77.03904, 87764.015625], [79.054832, 1464196.125], [81.070473, 8189723.0], [81.074219, 134372.5625], [83.086098, 4897864.5], [83.091217, 150664.53125], [85.101631, 380453.96875], [85.145798, 92740.898438], [91.054573, 835146.875], [92.548897, 259696.671875], [92.55526, 229210.953125], [93.070312, 4107031.5], [95.049637, 363731.0], [95.08596, 12576594.0], [97.101578, 2684707.25], [103.054573, 3302759.75], [105.070091, 765404.75], [107.078278, 124255.617188], [107.085793, 4801881.5], [109.10141, 9255207.0], [111.117119, 1666930.25], [118.065407, 312882.0625], [119.073143, 123795.664062], [119.085487, 625406.6875], [120.063042, 370353.71875], [120.066963, 455311.5625], [120.080879, 71974368.0], [120.099121, 493794.34375], [121.083763, 98770.546875], [121.101242, 5579651.0], [121.11039, 176503.046875], [123.107674, 148834.515625], [123.116882, 4970737.5], [123.125923, 154614.671875], [123.417061, 78029.828125], [123.958847, 99282.304688], [125.132599, 573696.8125], [127.110184, 155492.9375], [133.100952, 740037.75], [134.096085, 229575.078125], [135.106216, 216589.125], [135.116714, 6552915.0], [136.075653, 95544.78125], [137.132294, 1713903.5], [138.09111, 2505606.75], [138.101746, 100650.367188], [139.530533, 81654.554688], [147.116745, 1479192.875], [149.119781, 132564.546875], [149.132339, 7347297.5], [151.147873, 1136917.25], [153.790497, 88610.789062], [160.112595, 94676.015625], [161.132324, 1548941.5], [163.147903, 4333846.5], [165.163574, 767001.5625], [175.147949, 838276.875], [177.163513, 1607178.25], [179.179214, 505012.90625], [189.163559, 1556487.0], [191.179031, 629185.0], [193.195236, 762097.875], [203.179306, 1865725.875], [205.195496, 576934.25], [207.21048, 710838.4375], [217.194794, 1122536.75], [219.210663, 395306.46875], [221.225235, 144587.328125], [231.211151, 316131.0625], [233.226074, 212030.40625], [235.241837, 120588.453125], [245.226135, 340186.09375], [247.241501, 297387.375], [249.2565, 143707.78125], [259.24234, 259110.40625], [261.257019, 775130.25], [275.272278, 401791.75], [289.288544, 248990.921875], [329.321594, 151622.4375], [371.366547, 2087790.625], [490.439697, 23819226.0], [508.294128, 473366.6875], [508.450317, 80440024.0], [508.571106, 351303.65625], [508.607605, 565364.6875]], "ms2_explained_intensity": 0.6764}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.461000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO2/c1-23(2)10-9-11-24(3)28-15-16-29-27-14-13-25-22-26(34-21-8-6-7-12-31(35)36)17-19-32(25,4)30(27)18-20-33(28,29)5/h23-30,34H,6-22H2,1-5H3,(H,35,36)/t24-,25?,26?,27+,28-,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427272", "EXTRACTSCAN": "1886", "SCANS": "775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "775", "FORMULA": "C33H59NO2", "INCHIAUX": "VNFQTAVUBLXOOP-CTIKLQTOSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-3600090000-2ffcd574549b97e4d3ab"}, "peaks": [[55.055061, 281392.59375], [55.825901, 183313.265625], [55.82896, 1386440.5], [57.070702, 225781.75], [67.051537, 36252.890625], [67.054962, 554307.0], [69.070587, 776825.8125], [71.086273, 242127.203125], [73.065559, 41079.902344], [75.667053, 17270.589844], [77.039337, 19257.732422], [79.054863, 556578.1875], [81.070473, 1688543.5], [81.074181, 26026.128906], [83.08609, 1029090.8125], [83.091202, 38113.671875], [85.101723, 93577.085938], [91.054443, 110949.28125], [92.552353, 198437.09375], [93.070351, 669314.5], [95.049461, 20393.089844], [95.085953, 2570854.25], [95.092293, 38178.464844], [96.081177, 308162.8125], [97.065231, 254607.125], [97.095657, 32297.091797], [97.101593, 499127.0], [97.107819, 22733.900391], [105.070381, 118570.164062], [107.085793, 957552.875], [109.093658, 49758.796875], [109.101402, 2064264.375], [111.117104, 363130.15625], [112.076149, 26480.150391], [114.09153, 2698128.0], [115.075546, 317461.8125], [119.085548, 111081.226562], [121.101212, 1154712.75], [123.107758, 22427.433594], [123.116859, 922867.0], [125.132607, 149699.125], [125.612663, 47719.234375], [132.094254, 66445.945312], [132.101807, 3450054.5], [133.101212, 148678.765625], [135.116699, 1393828.125], [137.132278, 423204.8125], [139.14801, 33999.859375], [147.116608, 359714.59375], [149.119858, 35480.484375], [149.123199, 27063.283203], [149.132309, 1565131.75], [151.148148, 211096.90625], [161.132462, 238882.671875], [163.133789, 26835.046875], [163.136826, 16599.386719], [163.147858, 941989.5], [163.161911, 25474.691406], [165.163483, 141003.40625], [175.148193, 202682.671875], [177.163498, 348503.84375], [179.178818, 125127.984375], [189.163528, 310898.15625], [191.179291, 102444.34375], [193.194901, 157125.28125], [203.179291, 385395.75], [203.197098, 29423.134766], [205.194702, 106637.96875], [207.209961, 131718.6875], [217.195175, 248199.34375], [219.2108, 86815.289062], [221.225662, 34661.210938], [231.210968, 115457.078125], [233.226913, 45482.414062], [235.240814, 29800.654297], [245.226059, 64663.3125], [247.241898, 47385.136719], [259.241821, 53377.550781], [261.256989, 179435.28125], [275.27179, 101565.328125], [287.272583, 35675.566406], [289.288452, 39780.46875], [301.28653, 34588.464844], [315.304352, 28580.179688], [329.321777, 30034.992188], [371.365723, 383734.46875], [502.263123, 56655.371094], [502.307404, 185304.125], [502.337708, 149316.28125], [502.460693, 26128864.0], [502.58316, 131940.0625], [502.614777, 198784.265625], [502.658325, 58080.675781], [502.786407, 27893.246094], [503.465332, 26363.974609]], "ms2_explained_intensity": 0.4824}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.460000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO2/c1-23(2)10-9-11-24(3)28-15-16-29-27-14-13-25-22-26(34-21-8-6-7-12-31(35)36)17-19-32(25,4)30(27)18-20-33(28,29)5/h23-30,34H,6-22H2,1-5H3,(H,35,36)/t24-,25?,26?,27+,28-,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427273", "EXTRACTSCAN": "1887", "SCANS": "776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "776", "FORMULA": "C33H59NO2", "INCHIAUX": "VNFQTAVUBLXOOP-CTIKLQTOSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0uei-6900040000-081bdff2bce875951764"}, "peaks": [[51.084751, 1591.808472], [55.055, 4188.981934], [55.828892, 4730.361816], [57.07053, 3336.281494], [59.173851, 1555.83313], [66.880981, 1544.711792], [67.054939, 6152.086426], [69.070587, 6049.815918], [69.850647, 1505.97644], [71.086113, 5013.040527], [81.070503, 24960.6875], [83.086014, 10765.205078], [85.101898, 2134.775635], [85.485832, 1690.247437], [86.096977, 33605.839844], [92.549721, 5060.949707], [93.065269, 1577.413696], [93.070183, 10937.679688], [95.08596, 25709.636719], [97.101601, 6244.207031], [105.069878, 3995.903564], [107.085823, 12388.06543], [109.101418, 22747.628906], [111.117317, 4608.496582], [119.085907, 3003.199463], [121.065277, 2762.438965], [121.101227, 11170.388672], [123.117073, 11947.849609], [130.818298, 1868.015869], [132.064819, 1799.629639], [132.101807, 37107.277344], [133.101273, 3348.420654], [135.116821, 20576.544922], [137.13269, 4092.221924], [139.473312, 1858.296875], [140.470505, 1824.496582], [147.116806, 5897.934082], [149.132263, 20281.144531], [161.132339, 6094.197754], [163.147842, 13833.256836], [175.148087, 4259.896973], [177.163757, 4000.224121], [179.179077, 3005.227783], [189.164139, 6312.706543], [193.195084, 2784.206299], [203.180054, 7837.245605], [217.195023, 4194.682617], [240.648712, 1765.671875], [259.242889, 2409.351562], [312.130707, 1840.991089], [369.350952, 6388.372559], [371.367065, 11937.919922], [497.110046, 2334.817139], [502.461731, 99671.789062]], "ms2_explained_intensity": 0.7011}, {"metadata": {"COMPOUND_NAME": "Carnosine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.457000", "EXACTMASS": "594.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H58N4O3/c1-23(2)7-6-8-24(3)29-11-12-30-28-10-9-25-19-26(13-16-35(25,4)31(28)14-17-36(29,30)5)38-18-15-33(41)40-32(34(42)43)20-27-21-37-22-39-27/h9,21-24,26,28-32,38H,6-8,10-20H2,1-5H3,(H,37,39)(H,40,41)(H,42,43)/t24-,26?,28+,29-,30+,31+,32?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427274", "EXTRACTSCAN": "1888", "SCANS": "777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "777", "FORMULA": "C36H58N4O3", "INCHIAUX": "QPZOCHCMSKZYOM-UDWLZMSDSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-03fr-3950000000-bec096a065a6502dc1b1"}, "peaks": [[53.039501, 6171.396484], [55.019001, 7844.923828], [55.055149, 26118.824219], [56.050629, 4705.966309], [56.777649, 6121.829102], [57.070759, 24801.558594], [65.039574, 4346.642578], [66.161926, 26510.482422], [67.051483, 6797.870605], [67.054962, 92367.0], [68.050522, 4269.779785], [69.067223, 6058.700684], [69.070663, 75547.257812], [69.134697, 4033.735352], [71.086311, 36677.070312], [72.900841, 3877.686768], [75.882278, 3677.037842], [79.054863, 126367.0625], [81.070503, 1372020.375], [81.07428, 20788.363281], [81.080101, 8254.623047], [82.053558, 12419.600586], [83.060944, 24722.339844], [83.086082, 64404.640625], [85.101723, 27767.261719], [89.082176, 4484.491699], [90.055527, 6230.75], [91.054657, 84555.726562], [92.550758, 33568.574219], [93.045227, 21148.169922], [93.070389, 192727.578125], [95.050117, 22861.207031], [95.060822, 104382.359375], [95.079842, 11480.823242], [95.08596, 327910.8125], [97.101631, 69518.960938], [105.045593, 4347.64209], [105.070198, 157630.8125], [106.203751, 3957.415039], [107.085823, 190083.625], [109.064743, 4310.960938], [109.101463, 245267.359375], [109.109039, 10424.636719], [110.051437, 5440.81543], [110.071548, 1997641.5], [111.117203, 68124.734375], [112.086884, 10243.192383], [117.070267, 7596.686035], [117.554283, 4252.807617], [119.085701, 142977.71875], [121.101334, 160526.203125], [121.107933, 3075.44751], [121.110367, 4419.051758], [122.062332, 8766.378906], [122.071342, 251075.234375], [123.116867, 115525.382812], [125.132767, 24882.685547], [131.085571, 34083.714844], [133.101105, 159759.40625], [134.071167, 4903.143066], [135.10614, 6912.288574], [135.11673, 198172.46875], [136.086639, 21695.185547], [137.132339, 48043.667969], [138.066086, 90628.46875], [139.148834, 5824.379395], [145.100998, 55373.574219], [146.07132, 38384.316406], [147.104355, 5318.525391], [147.116669, 323879.40625], [149.132401, 175911.953125], [151.147919, 33510.476562], [152.069122, 8971.893555], [152.081711, 247341.703125], [154.060623, 9586.720703], [156.07663, 1299431.375], [159.116653, 57941.625], [161.132294, 271306.96875], [163.147888, 65458.175781], [164.070496, 6022.519531], [164.08168, 380793.375], [165.163589, 31346.035156], [166.097824, 6710.522949], [173.132034, 35739.0], [175.147903, 154471.34375], [175.163193, 8024.003418], [177.163666, 31697.884766], [179.179337, 28737.082031], [180.060074, 8590.567383], [180.076477, 299257.84375], [181.108078, 330914.34375], [181.124771, 9136.177734], [182.092453, 12198.803711], [187.147827, 62039.636719], [189.163544, 101620.203125], [191.179291, 16164.983398], [192.076401, 89357.375], [193.194931, 33515.984375], [198.072418, 5269.796875], [198.087128, 324352.46875], [201.163498, 86468.414062], [203.179276, 81739.03125], [205.194717, 38017.398438], [207.210419, 24494.654297], [209.086487, 4294.348633], [209.103088, 200225.171875], [210.087036, 1316958.875], [215.179306, 94181.757812], [217.194855, 38108.113281], [219.210495, 30950.496094], [227.025421, 5982.522461], [227.06723, 15279.762695], [227.077286, 17583.466797], [227.113495, 2892193.0], [227.161362, 20649.375], [229.194763, 74947.679688], [231.210236, 9551.677734], [233.225479, 45850.730469], [235.242065, 7590.297363], [239.113708, 8681.119141], [243.210205, 107459.6875], [245.225632, 12685.134766], [247.24205, 27032.875], [247.265778, 5018.241699], [257.225769, 42016.839844], [259.240845, 53310.347656], [261.257721, 16454.464844], [271.243469, 9434.561523], [273.257385, 42041.8125], [275.273102, 5419.36377], [285.257446, 6534.916016], [287.272552, 54634.859375], [289.287933, 6789.819824], [299.272797, 8835.37207], [301.288879, 31960.666016], [303.304901, 5608.299805], [313.289551, 18472.650391], [353.231964, 6171.860352], [369.350739, 510073.84375], [391.220886, 4770.745117], [398.376617, 15128.397461], [458.398132, 79770.664062], [483.080017, 6572.38623], [539.147644, 5210.620605], [595.457092, 509104.25], [595.528992, 7428.782715]], "ms2_explained_intensity": 0.9404}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "559.483000", "EXACTMASS": "558.476", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C35H62N2O3/c1-23(2)10-9-11-24(3)29-15-16-30-28-14-13-26-22-27(17-19-34(26,5)31(28)18-20-35(29,30)6)36-21-8-7-12-32(33(39)40)37-25(4)38/h23-24,26-32,36H,7-22H2,1-6H3,(H,37,38)(H,39,40)/t24-,26?,27?,28+,29-,30+,31+,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427275", "EXTRACTSCAN": "1889", "SCANS": "778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "778", "FORMULA": "C35H62N2O3", "INCHIAUX": "XESDTWWTAGUYNT-WRCOYUBPSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=Branch2][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-4900080000-8514f52a9f19732c3d40"}, "peaks": [[51.734612, 9418.030273], [55.05508, 111641.703125], [56.05051, 13754.449219], [57.068668, 7921.551758], [57.070728, 91305.421875], [60.0452, 20673.425781], [62.159302, 16252.057617], [62.161129, 82826.976562], [62.164719, 568295.75], [67.051559, 16835.732422], [67.054962, 265452.84375], [69.070572, 204961.25], [71.086166, 91219.890625], [74.024178, 11831.360352], [79.054863, 116020.140625], [81.070473, 716035.3125], [81.074142, 13343.375977], [82.073517, 10305.862305], [83.086113, 362580.53125], [83.091103, 15967.389648], [84.081329, 1732068.125], [84.285973, 9539.228516], [85.060997, 9746.517578], [85.065147, 50279.800781], [85.10173, 24701.96875], [86.096573, 12432.876953], [91.054764, 43269.019531], [92.55201, 70061.726562], [93.070358, 301104.125], [95.049507, 16457.412109], [95.085953, 1045548.25], [97.101532, 205443.5], [101.107689, 98736.804688], [102.091621, 21610.429688], [105.069962, 60773.589844], [105.657066, 9299.500977], [107.085823, 420598.75], [109.095802, 19891.111328], [109.101418, 760817.0625], [111.092163, 13475.943359], [111.117119, 111368.515625], [112.075943, 71649.78125], [113.059258, 9679.939453], [119.08548, 55635.691406], [121.092377, 15491.713867], [121.101273, 442248.1875], [123.107689, 10481.967773], [123.110153, 6323.440918], [123.116837, 314373.5625], [125.132637, 35094.039062], [126.091293, 308432.375], [128.070694, 35223.652344], [129.102188, 2565361.5], [130.078842, 11890.979492], [130.086197, 713948.8125], [133.10112, 70135.046875], [135.106247, 20806.794922], [135.116699, 517445.5625], [137.132309, 135609.359375], [139.867844, 19942.119141], [147.11261, 373676.84375], [149.119827, 10027.115234], [149.123077, 7506.021973], [149.132294, 524586.625], [151.148071, 67496.765625], [151.945877, 10344.611328], [153.102142, 219009.0625], [154.086075, 36541.617188], [160.075897, 14055.68457], [161.132004, 99283.84375], [163.147827, 316221.90625], [165.163788, 47647.839844], [168.121429, 8870.689453], [171.112534, 265505.28125], [172.096588, 254709.0625], [172.110474, 19329.994141], [175.147598, 62373.800781], [177.163513, 120911.273438], [179.180008, 32958.921875], [189.087677, 15934.72168], [189.109009, 27737.078125], [189.123123, 2125801.25], [189.161224, 111716.953125], [190.12738, 11312.484375], [191.178894, 38309.867188], [193.195312, 41746.421875], [203.179016, 115422.9375], [205.195404, 23455.910156], [207.210632, 39500.675781], [209.573044, 10399.672852], [217.194778, 78906.609375], [219.210678, 26504.859375], [231.211029, 33969.597656], [233.226196, 26297.734375], [245.226242, 29115.183594], [247.241592, 17379.201172], [259.24176, 15087.496094], [261.258331, 45584.980469], [275.273193, 30887.056641], [289.287994, 11018.12207], [312.942413, 10133.75], [315.302734, 13489.382812], [371.366882, 84917.820312], [454.440033, 19036.082031], [517.469604, 40226.179688], [559.200256, 15580.373047], [559.301331, 71999.039062], [559.33728, 53810.113281], [559.482117, 10462371.0], [559.625671, 53145.097656], [559.66272, 80916.859375], [560.485901, 13266.950195]], "ms2_explained_intensity": 0.5755}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.467000", "EXACTMASS": "556.46", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C35H60N2O3/c1-23(2)10-9-11-24(3)29-15-16-30-28-14-13-26-22-27(17-19-34(26,5)31(28)18-20-35(29,30)6)36-21-8-7-12-32(33(39)40)37-25(4)38/h13,23-24,27-32,36H,7-12,14-22H2,1-6H3,(H,37,38)(H,39,40)/t24-,27?,28+,29-,30+,31+,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427276", "EXTRACTSCAN": "1890", "SCANS": "779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "779", "FORMULA": "C35H60N2O3", "INCHIAUX": "KBEBKIXZWAENGV-RWDMCMOWSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=Branch2][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0540-4911010000-2a2a15e2ba573b1e2393"}, "peaks": [[53.039391, 14265.097656], [54.095409, 6228.243164], [55.055111, 46582.976562], [57.07077, 61865.089844], [60.04504, 5879.415039], [61.940769, 74323.375], [65.039223, 10014.283203], [65.392159, 5087.815918], [67.051529, 9893.618164], [67.054947, 151520.5625], [69.070602, 129564.0], [71.086288, 73318.054688], [77.039459, 5580.897949], [79.054832, 213690.75], [79.058693, 4189.312988], [81.070473, 2572366.25], [81.074181, 41320.867188], [81.078041, 15923.548828], [81.080383, 21591.261719], [82.066132, 6288.054199], [83.081383, 11857.432617], [83.086052, 160294.90625], [84.081306, 542439.25], [85.065201, 15601.253906], [85.101646, 40204.933594], [91.054604, 130263.84375], [91.517212, 5470.915039], [92.550278, 40446.824219], [93.070343, 314380.78125], [95.049637, 35257.703125], [95.085938, 549966.875], [96.081192, 10912.302734], [97.095642, 11310.570312], [97.10154, 141143.171875], [101.107521, 24837.480469], [102.091591, 9135.420898], [105.044899, 8261.147461], [105.070137, 273992.84375], [106.617188, 5680.439453], [107.078392, 9412.089844], [107.085793, 329768.9375], [109.101402, 427625.71875], [109.109108, 10731.856445], [111.117058, 127289.109375], [112.075958, 19942.876953], [117.070183, 17070.792969], [119.076881, 7194.17334], [119.085587, 260310.921875], [121.092262, 10424.725586], [121.101227, 278817.59375], [122.096672, 43332.875], [123.116837, 219613.71875], [123.126099, 8947.878906], [124.112053, 6673.242188], [125.132378, 64503.738281], [126.091492, 105781.679688], [127.148682, 8999.90332], [128.070663, 103097.804688], [129.102188, 852244.0625], [130.086151, 289381.59375], [130.095917, 12911.670898], [131.085297, 61182.621094], [131.09256, 5866.583496], [131.380569, 6063.226074], [133.093262, 5422.617676], [133.101044, 296597.78125], [135.106155, 14129.557617], [135.116699, 386211.71875], [137.132248, 104004.492188], [139.122604, 19479.914062], [139.148438, 10519.870117], [140.106857, 8954.56543], [145.101013, 95551.09375], [147.116653, 622157.375], [149.123535, 6774.423828], [149.132309, 304360.34375], [151.14798, 64275.082031], [153.102127, 69868.085938], [154.08548, 12238.544922], [155.117722, 7889.105957], [159.116821, 93290.15625], [161.112625, 8527.788086], [161.132233, 496962.6875], [163.147659, 120919.117188], [163.160263, 10513.577148], [165.163681, 66111.453125], [171.112381, 136705.609375], [172.096481, 105954.71875], [173.132126, 77218.328125], [175.14798, 324828.65625], [175.163528, 13384.806641], [177.163361, 63326.140625], [179.179184, 75199.9375], [184.574326, 6109.404297], [185.129349, 19446.017578], [186.140091, 8770.829102], [187.147705, 90910.804688], [189.088394, 17830.109375], [189.123108, 2427973.75], [189.161926, 195629.3125], [189.178436, 6853.466309], [191.179337, 34715.601562], [193.194748, 77934.46875], [193.442841, 6104.714355], [201.123093, 8338.277344], [201.163498, 159686.890625], [201.182175, 11413.411133], [203.179245, 166919.125], [203.197083, 11435.925781], [205.194763, 64351.660156], [207.210449, 46646.285156], [215.179199, 170668.484375], [215.200378, 10323.439453], [217.194885, 87514.828125], [219.210846, 70881.953125], [221.225525, 9772.591797], [223.479553, 6423.022949], [227.138519, 129231.992188], [229.194809, 138694.75], [231.210526, 20633.294922], [233.225891, 96016.4375], [235.240631, 7056.6875], [241.193451, 8693.262695], [243.210327, 215581.125], [243.235382, 12484.711914], [245.225418, 33060.015625], [247.241745, 50365.75], [257.225708, 96819.351562], [259.24115, 92532.15625], [261.256989, 37781.585938], [271.241302, 20434.880859], [273.256897, 90792.617188], [275.272156, 10948.008789], [285.257996, 25517.128906], [287.272522, 103854.570312], [289.289459, 8254.99707], [299.272644, 23588.351562], [301.288086, 76505.539062], [303.304077, 15548.389648], [313.287537, 35717.476562], [327.304291, 14977.240234], [369.350677, 1080721.125], [554.340637, 7498.870117], [557.466431, 1493801.75], [557.533081, 25813.849609]], "ms2_explained_intensity": 0.8782}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "579.448000", "EXACTMASS": "556.46", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C35H60N2O3/c1-23(2)10-9-11-24(3)29-15-16-30-28-14-13-26-22-27(17-19-34(26,5)31(28)18-20-35(29,30)6)36-21-8-7-12-32(33(39)40)37-25(4)38/h13,23-24,27-32,36H,7-12,14-22H2,1-6H3,(H,37,38)(H,39,40)/t24-,27?,28+,29-,30+,31+,32+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:1910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427277", "EXTRACTSCAN": "1891", "SCANS": "780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "780", "FORMULA": "C35H60N2O3", "INCHIAUX": "KBEBKIXZWAENGV-RWDMCMOWSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=Branch2][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-2290040000-27adfeddbc0496e03d78"}, "peaks": [[56.27602, 1776.131836], [61.318489, 1981.80249], [64.383087, 6887.810059], [67.054993, 2697.074707], [67.515152, 1779.447876], [69.070442, 1716.765625], [76.281799, 2062.945557], [79.05484, 3281.027832], [81.07058, 23536.462891], [81.584419, 1823.577881], [91.054604, 3287.668457], [92.140007, 1902.610718], [92.552963, 8181.773438], [93.070587, 4179.565918], [95.086121, 5428.216797], [102.845886, 1870.589478], [105.070038, 4161.227051], [107.085892, 3536.188232], [109.101334, 3889.559326], [133.101746, 2298.67334], [135.116837, 2339.638916], [147.116684, 4077.82373], [151.072861, 3225.475586], [151.084167, 46719.371094], [156.462357, 1928.868652], [161.132019, 2073.603027], [163.147491, 2463.64502], [194.078491, 4620.930176], [200.850708, 2275.405518], [211.088028, 3906.946045], [211.105042, 244933.421875], [243.210526, 2788.147949], [494.446594, 2052.386963], [508.03653, 2083.543213], [519.429138, 4550.208984], [579.448486, 114249.765625]], "ms2_explained_intensity": 0.7145}, {"metadata": {"COMPOUND_NAME": "Phosphoserine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "554.359000", "EXACTMASS": "553.353", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H52NO6P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(28(32)33)18-37-38(34,35)36)13-15-29(21,4)26(23)14-16-30(24,25)5/h9,19-20,22-27,31H,6-8,10-18H2,1-5H3,(H,32,33)(H2,34,35,36)/t20-,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427278", "EXTRACTSCAN": "1892", "SCANS": "781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "781", "FORMULA": "C30H52NO6P", "INCHIAUX": "GXENQKDEUAIHLR-NHSXFQJUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-000i-4911000000-64b5f369f25e6d631512"}, "peaks": [[50.6301, 1880.337524], [50.709, 3089.464844], [54.051189, 2073.527832], [55.05489, 6084.182129], [57.07053, 6793.72998], [61.59528, 4200.128906], [67.055031, 16280.654297], [69.070587, 23480.583984], [69.578453, 1695.984863], [71.086143, 8544.981445], [74.064003, 1984.267944], [78.173553, 1895.391846], [79.054733, 17272.251953], [81.065613, 4114.445312], [81.070488, 115606.710938], [83.086143, 19725.453125], [85.101837, 2085.366455], [88.039833, 189670.90625], [88.044632, 3589.286133], [91.054733, 15220.083984], [92.552017, 15097.569336], [93.07032, 37080.429688], [95.085999, 71738.40625], [97.101692, 14582.34668], [105.070213, 42594.898438], [107.085854, 39484.8125], [109.101463, 62107.726562], [109.109047, 3091.674805], [111.117149, 16532.785156], [111.327026, 1949.388916], [117.069649, 3448.047363], [119.085609, 39401.605469], [121.101273, 34025.75], [123.116814, 28755.183594], [125.132439, 6725.388672], [126.055283, 3261.693359], [131.085358, 5775.148926], [133.101105, 47558.527344], [135.11676, 81016.96875], [137.132095, 12510.520508], [145.101135, 12609.269531], [145.13324, 4438.373047], [145.740891, 2032.430786], [146.374008, 1921.432495], [147.116684, 104660.9375], [147.128601, 3614.948486], [149.132339, 46424.539062], [151.07486, 2728.837646], [151.148102, 7822.101074], [159.116928, 17225.576172], [161.132248, 103976.65625], [163.148071, 13570.052734], [165.16391, 12851.581055], [169.114273, 2222.821289], [173.131943, 12363.405273], [175.147888, 47390.078125], [177.163727, 7918.371094], [179.178986, 7160.791992], [185.998505, 4702.568848], [186.015945, 196838.953125], [187.147903, 8984.769531], [189.163589, 19418.173828], [191.178909, 3447.781738], [193.195236, 10348.071289], [201.163712, 17360.835938], [203.179123, 15068.370117], [205.19519, 7953.950195], [207.210953, 6331.729004], [215.179016, 23405.753906], [217.193909, 11897.421875], [219.211517, 12780.978516], [229.195282, 14329.905273], [231.210022, 3521.914795], [233.225845, 18668.740234], [243.210617, 22884.160156], [245.226166, 5532.883789], [247.242218, 6787.458496], [257.226074, 15436.545898], [259.24115, 14625.545898], [261.257355, 5163.607422], [273.257507, 10134.657227], [285.25827, 3632.689453], [287.271973, 12349.079102], [298.09845, 2598.781982], [299.27179, 2679.664795], [301.286469, 3166.734375], [313.287689, 4637.633789], [327.302826, 3028.794922], [369.350769, 194576.09375], [400.392792, 2932.726562], [456.318176, 3411.156982], [456.382538, 73193.390625], [456.433105, 1536.282104], [479.936035, 2352.7771], [481.473053, 2413.17334], [515.493225, 6022.90918], [536.445496, 4738.928223], [554.360352, 61995.171875], [554.452026, 6470.244141]], "ms2_explained_intensity": 0.9132}, {"metadata": {"COMPOUND_NAME": "o-acetyl serine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.404000", "EXACTMASS": "515.397", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)OC[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C32H53NO4/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-29(30(35)36)19-37-22(4)34)14-16-31(23,5)28(25)15-17-32(26,27)6/h10,20-21,24-29,33H,7-9,11-19H2,1-6H3,(H,35,36)/t21-,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427279", "EXTRACTSCAN": "1893", "SCANS": "782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "782", "FORMULA": "C32H53NO4", "INCHIAUX": "JRMIMZRTDVDQTL-UHSHLBDKSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014j-3911020000-ed0070bd4bdc46f9529b"}, "peaks": [[50.70903, 7948.595215], [53.03944, 28311.376953], [55.05508, 106347.359375], [57.068218, 8437.417969], [57.070759, 118944.265625], [57.375141, 21165.185547], [57.37817, 173609.6875], [60.045238, 49267.425781], [60.047829, 11421.396484], [65.039574, 9235.265625], [67.051567, 17613.177734], [67.054993, 267148.34375], [68.196938, 8226.71875], [69.070618, 270105.5], [70.066063, 8394.508789], [71.082588, 11905.392578], [71.086212, 130947.125], [77.038818, 9389.974609], [79.050171, 11665.145508], [79.054863, 229544.0625], [80.050056, 38285.136719], [80.681152, 7008.578613], [81.070488, 1401204.375], [81.074203, 23774.521484], [83.086098, 338791.8125], [83.091118, 15125.329102], [85.101677, 52339.429688], [88.039803, 348083.03125], [91.05468, 249107.0625], [92.51004, 7305.555664], [92.547859, 20691.871094], [92.554161, 60667.472656], [93.070351, 538683.5], [93.912552, 8963.802734], [94.06572, 12446.047852], [95.049583, 40715.578125], [95.08596, 1074434.875], [95.098778, 8578.558594], [97.10157, 276312.09375], [97.107941, 11276.853516], [98.060303, 81067.609375], [102.055267, 32555.574219], [103.574242, 10219.254883], [105.045341, 12902.824219], [105.07016, 600785.0625], [106.044456, 7243.558105], [106.05014, 287288.0], [107.078377, 19914.765625], [107.0858, 597325.0625], [108.717171, 6841.682617], [109.064819, 10847.256836], [109.093613, 14200.070312], [109.10144, 874431.8125], [111.117088, 232992.484375], [117.069908, 38689.464844], [119.077003, 21900.285156], [119.08564, 614291.9375], [119.094421, 16828.574219], [121.092453, 21424.53125], [121.101273, 527855.375], [123.110321, 9744.469727], [123.116867, 384327.09375], [123.125977, 11098.282227], [125.132408, 90738.828125], [126.054947, 270759.625], [130.049911, 92604.539062], [131.033859, 95909.960938], [131.08548, 114910.9375], [133.101105, 643449.125], [135.116714, 1286574.0], [137.132355, 167720.921875], [139.148087, 14984.216797], [140.070358, 22957.378906], [144.065475, 141371.203125], [145.100967, 221861.453125], [145.133362, 16555.3125], [147.116653, 1229899.125], [148.051437, 14779.098633], [148.060226, 693706.4375], [149.132339, 563967.6875], [149.14444, 19081.742188], [151.148056, 131612.546875], [159.116638, 253894.65625], [159.129196, 14115.098633], [161.132278, 1649793.0], [163.147842, 235944.75], [165.163574, 98452.710938], [168.101776, 14474.597656], [172.123764, 12740.592773], [173.132324, 135364.015625], [175.131958, 7314.623047], [175.136246, 9553.495117], [175.147919, 596177.3125], [177.163437, 98145.054688], [179.179184, 84893.359375], [185.132553, 14302.850586], [186.063309, 6357.520996], [186.075882, 358744.3125], [187.14801, 205116.546875], [189.163422, 237045.53125], [191.179276, 61758.4375], [193.194733, 125327.828125], [199.148071, 15740.426758], [200.09259, 9706.693359], [201.163589, 283354.40625], [203.179382, 207231.5], [203.197098, 16602.183594], [205.194931, 109009.789062], [207.210526, 81838.710938], [215.179092, 313426.6875], [215.199997, 12426.773438], [217.194824, 151155.78125], [219.210281, 137469.3125], [221.226471, 20835.208984], [228.12323, 11070.602539], [229.194778, 170313.78125], [231.210434, 29666.216797], [233.226028, 196121.625], [235.241989, 19386.15625], [241.195068, 11337.258789], [243.210281, 262213.875], [245.225464, 46407.507812], [247.241287, 91953.820312], [255.210464, 23635.015625], [257.20578, 5194.178223], [257.225861, 201866.34375], [259.241516, 166282.28125], [261.256561, 51438.59375], [271.242432, 24329.369141], [273.257172, 91250.820312], [275.272247, 21352.189453], [285.25766, 34431.3125], [287.273132, 134315.140625], [289.288086, 16519.90625], [299.273865, 17280.572266], [301.28775, 40538.167969], [313.288452, 52555.511719], [327.303986, 42043.242188], [343.337311, 9984.514648], [369.350708, 1819718.375], [386.376434, 14415.859375], [410.376343, 12896.091797], [428.386993, 10008.831055], [456.383423, 132062.453125], [470.39859, 12466.016602], [474.393372, 17475.691406], [516.40387, 3311223.25], [516.471375, 56418.121094], [516.485352, 59406.867188], [519.287048, 8772.442383]], "ms2_explained_intensity": 0.8302}, {"metadata": {"COMPOUND_NAME": "4-Aminohippuric acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "565.435000", "EXACTMASS": "564.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H56N2O3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-21-28(17-19-35(26,4)32(29)18-20-36(30,31)5)38-27-12-9-25(10-13-27)34(41)37-22-33(39)40/h9-10,12-13,23-24,26,28-32,38H,6-8,11,14-22H2,1-5H3,(H,37,41)(H,39,40)/t24-,26?,28?,29+,30-,31+,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:3201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427280", "EXTRACTSCAN": "1894", "SCANS": "783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "783", "FORMULA": "C36H56N2O3", "INCHIAUX": "RZKCSMYGIZFWFO-UORXQWJTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00di-1900100000-5bed88a376628634f414"}, "peaks": [[50.224388, 2350.359131], [52.653629, 2417.554199], [54.48917, 40372.175781], [55.055161, 26301.378906], [57.07069, 19630.996094], [62.826229, 3290.779297], [65.039352, 10415.868164], [65.660332, 2302.346191], [66.160568, 2488.406006], [67.054947, 49096.230469], [69.067284, 3263.222656], [69.070663, 43359.832031], [71.08622, 19348.951172], [77.261162, 2738.372559], [78.676163, 2740.647461], [79.054802, 28942.552734], [80.647881, 3067.287842], [81.065598, 5969.537109], [81.07048, 155606.234375], [81.074669, 2318.717285], [83.08609, 75522.84375], [85.101532, 6637.536133], [91.054581, 11319.160156], [92.049927, 32734.201172], [92.552711, 24978.460938], [93.057533, 4290.95752], [93.070374, 60206.808594], [94.065598, 27311.445312], [95.076843, 3829.258545], [95.085983, 240230.296875], [95.09111, 3616.882812], [95.092369, 6171.094727], [95.095123, 3884.608643], [96.088951, 4001.236816], [97.101593, 46579.964844], [105.07032, 17998.101562], [106.065872, 2719.922852], [106.072823, 3166.020752], [107.085831, 88293.828125], [109.101433, 171825.046875], [109.109154, 4583.130859], [110.06044, 20771.429688], [110.103859, 3035.51709], [111.117142, 41862.449219], [119.085663, 12061.78125], [120.026398, 19536.875], [120.030602, 8874.168945], [120.04451, 2711770.0], [120.062317, 19732.605469], [121.04776, 12683.714844], [121.101334, 104461.335938], [121.108719, 2287.568359], [123.116951, 83547.257812], [125.132378, 18099.216797], [133.100861, 15982.138672], [135.106262, 6471.818848], [135.116714, 130296.734375], [137.13237, 34827.769531], [147.11676, 31810.271484], [148.119766, 4952.606934], [149.070938, 77927.84375], [149.123459, 4203.368652], [149.132416, 146213.140625], [151.085938, 8942.208984], [151.147797, 27074.287109], [160.348801, 2670.430664], [161.132141, 27952.056641], [162.136002, 5053.070312], [163.135391, 5882.715332], [163.148041, 83305.234375], [165.163467, 19429.808594], [175.147675, 16729.402344], [177.163742, 37717.289062], [179.178787, 15446.725586], [189.163315, 30213.720703], [191.179169, 10628.428711], [193.195099, 12090.620117], [195.039886, 6324.300781], [195.062057, 12647.040039], [195.076233, 1097594.25], [203.179291, 42872.789062], [205.195023, 11991.483398], [207.210281, 14890.029297], [217.195007, 24206.294922], [219.210892, 7361.168457], [231.21019, 15358.375977], [233.092606, 4212.684082], [233.225967, 7530.8125], [245.226135, 14814.060547], [247.242081, 8793.895508], [259.242371, 5848.519531], [261.257446, 20535.359375], [275.272614, 13706.835938], [282.280151, 3736.641357], [289.287872, 7948.614746], [370.353394, 7040.505859], [371.366058, 92828.6875], [452.978485, 2942.720947], [489.391449, 7522.981934], [490.326691, 6606.560547], [490.402832, 790912.25], [565.434753, 48561.5], [565.522217, 6125.473633], [570.361389, 3871.59668]], "ms2_explained_intensity": 0.9402}, {"metadata": {"COMPOUND_NAME": "N-acetylcadaverine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "513.477000", "EXACTMASS": "512.471", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C34H60N2O/c1-24(2)11-10-12-25(3)30-15-16-31-29-14-13-27-23-28(36-22-9-7-8-21-35-26(4)37)17-19-33(27,5)32(29)18-20-34(30,31)6/h13,24-25,28-32,36H,7-12,14-23H2,1-6H3,(H,35,37)/t25-,28?,29+,30-,31+,32+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427281", "EXTRACTSCAN": "1895", "SCANS": "784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "784", "FORMULA": "C34H60N2O", "INCHIAUX": "BTEYVBLCEJFZHM-SDEYVQHVSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-0002-4911010000-9545d20b41fbed9335cb"}, "peaks": [[52.540939, 79613.65625], [53.03952, 174629.015625], [55.052971, 73755.335938], [55.055031, 475607.0625], [55.430012, 75981.609375], [57.053009, 1157197.25], [57.0686, 84419.78125], [57.07061, 876354.0625], [60.0452, 319289.59375], [64.968948, 91044.242188], [65.039284, 95289.71875], [66.884552, 72400.109375], [67.049347, 83048.796875], [67.055008, 2103450.25], [68.386528, 81476.375], [69.070648, 2408615.25], [71.082672, 128231.5], [71.086258, 1294940.875], [72.045036, 1224809.875], [72.048798, 133166.109375], [79.054863, 3327421.5], [81.05777, 119816.09375], [81.070503, 43690664.0], [81.074188, 745058.1875], [83.086121, 2182651.0], [83.09108, 103671.734375], [84.081306, 558755.125], [85.101837, 779820.0625], [86.089302, 134456.4375], [86.096977, 8968223.0], [91.054688, 1832677.375], [92.547127, 198279.796875], [92.553589, 574554.1875], [93.070351, 5231947.0], [95.049599, 438835.40625], [95.08596, 7927502.5], [95.092247, 186626.28125], [97.101593, 2035906.625], [98.897858, 96063.171875], [103.123306, 330078.84375], [105.045036, 112985.609375], [105.07019, 3426988.75], [107.085831, 5174098.0], [109.10144, 6722883.0], [109.109154, 205156.765625], [111.117126, 2079037.5], [117.070351, 380109.21875], [119.076981, 115083.203125], [119.085693, 3283042.25], [121.092453, 100369.734375], [121.101303, 4241693.0], [123.116966, 3643415.0], [124.112022, 297190.375], [125.132317, 1095273.75], [126.091537, 366928.25], [128.106995, 15524297.0], [131.085617, 796644.375], [133.101044, 4221884.0], [135.106079, 211385.96875], [135.116745, 6326562.5], [137.132523, 1377909.375], [139.147903, 217164.84375], [145.102554, 1591000.125], [145.109192, 291367.71875], [145.114914, 472700.9375], [145.133408, 72015544.0], [145.157639, 459300.875], [147.107819, 186919.65625], [147.116653, 8945849.0], [149.132401, 5090388.5], [149.144516, 183526.53125], [151.148102, 1000904.9375], [157.13295, 162298.0625], [159.116608, 1500311.625], [161.132278, 7852295.0], [163.147842, 2350598.25], [165.163437, 998272.4375], [165.963837, 114902.554688], [173.132339, 1170229.0], [175.136444, 60653.4375], [175.147903, 5067839.0], [177.163589, 950357.625], [178.296707, 92540.320312], [179.179184, 1350390.25], [183.149033, 1258924.25], [187.147903, 1602268.625], [189.163498, 3355638.0], [191.179276, 663682.6875], [193.194733, 1318633.125], [200.157318, 106271.445312], [201.163498, 2454648.25], [203.179214, 2886643.25], [205.194656, 1099509.5], [207.209885, 847688.6875], [215.179169, 3028982.5], [217.194656, 1497878.125], [219.210571, 1218067.625], [221.227509, 133009.15625], [229.194748, 2439717.25], [231.210419, 403177.03125], [233.22551, 1476840.5], [235.24231, 240675.671875], [241.193924, 240385.515625], [243.210205, 3656971.25], [245.225525, 610344.4375], [247.242142, 673074.8125], [257.22583, 1512182.25], [259.241699, 1654661.625], [261.257355, 810888.0], [271.24176, 418174.28125], [273.257446, 1417554.875], [275.273743, 307625.65625], [285.258026, 554660.375], [287.272461, 1742127.625], [287.301208, 154167.796875], [289.289124, 141937.53125], [299.273224, 400287.5], [301.288239, 1447576.75], [303.302368, 182980.171875], [313.289764, 643781.4375], [339.339081, 110220.351562], [352.25177, 107842.046875], [369.350769, 18173938.0], [414.650085, 116477.835938], [431.969086, 106731.148438], [513.47699, 22410254.0], [513.53833, 246942.421875]], "ms2_explained_intensity": 0.8913}, {"metadata": {"COMPOUND_NAME": "Citrulline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "544.447000", "EXACTMASS": "543.44", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57N3O3/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(36-29(30(37)38)10-7-19-35-31(34)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29,36H,6-10,12-20H2,1-5H3,(H,37,38)(H3,34,35,39)/t22-,24?,25+,26-,27+,28+,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427282", "EXTRACTSCAN": "1896", "SCANS": "785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "785", "FORMULA": "C33H57N3O3", "INCHIAUX": "OVYYFKOWJAQUQK-ATWYKNOESA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-054o-3900040000-5f8a746d187b27ada22e"}, "peaks": [[51.941601, 1512.736084], [55.055069, 3214.187988], [55.827808, 1720.190674], [57.070591, 4036.769287], [58.599319, 1837.124878], [58.60207, 5720.037109], [60.490849, 4201.085449], [60.494049, 10931.5625], [66.333977, 1612.734253], [67.054993, 6536.823242], [69.070618, 10757.208984], [70.065842, 27533.25], [71.086113, 3259.233154], [79.054764, 5747.459961], [81.070457, 56866.949219], [81.368446, 2079.638916], [82.029442, 3552.699951], [83.08596, 9564.589844], [87.90406, 1690.849487], [91.054787, 6657.286133], [91.292358, 1961.597168], [92.550056, 17426.441406], [92.556267, 3216.330078], [93.070389, 20219.251953], [95.085907, 33502.671875], [97.101463, 8519.234375], [105.070183, 17769.539062], [107.085793, 21739.419922], [109.101334, 27839.257812], [110.096527, 2401.040039], [111.11721, 4522.303711], [113.071129, 49199.820312], [114.055206, 9299.901367], [115.086563, 11350.961914], [116.070877, 8965.59668], [117.070122, 2223.541748], [119.085739, 18260.136719], [121.101463, 16113.172852], [123.116814, 17937.355469], [125.132607, 4603.085449], [131.08548, 3271.439941], [133.101212, 18682.765625], [135.116745, 37085.570312], [137.132233, 7494.411133], [145.101288, 8664.728516], [147.116486, 36968.15625], [149.132401, 21433.966797], [151.086212, 6355.10498], [151.148529, 2074.237305], [153.102509, 2396.013672], [154.08577, 4325.117188], [159.076172, 151563.640625], [159.11673, 6511.592773], [161.132187, 45584.011719], [161.145264, 2857.783936], [163.148071, 7504.868652], [171.112488, 2647.414795], [173.132446, 4347.830566], [175.147842, 14227.464844], [176.102936, 47942.964844], [176.117493, 3575.036621], [177.162247, 2655.9104], [179.179016, 2941.703369], [180.548889, 2232.306641], [187.148651, 3984.628906], [189.1633, 8093.374023], [193.196121, 2286.737305], [197.091797, 26577.791016], [201.164169, 6413.534668], [203.179321, 5466.627441], [205.195709, 3384.314453], [210.502991, 2498.253662], [214.119202, 2833.279053], [215.179443, 8923.870117], [217.195267, 2856.876465], [219.210541, 2739.322266], [220.308701, 2155.112305], [229.194824, 2594.341309], [233.226013, 3191.93042], [243.210632, 6739.536621], [247.242783, 2457.869385], [257.226135, 5949.69043], [259.241516, 4826.029297], [287.273132, 5562.215332], [313.288666, 2643.888428], [349.496918, 2227.953125], [369.350861, 44703.550781], [386.378906, 6783.65332], [483.426453, 4805.432617], [484.416229, 4611.630371], [501.43869, 9812.152344], [527.33844, 4066.210449], [527.361511, 2048.05957], [527.419434, 111013.226562], [544.446716, 208581.578125]], "ms2_explained_intensity": 0.7658}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.419000", "EXACTMASS": "529.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H55NO4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-23-20-24(34-29(31(37)38)10-7-11-30(35)36)16-18-32(23,4)28(25)17-19-33(26,27)5/h12,21-22,24-29,34H,6-11,13-20H2,1-5H3,(H,35,36)(H,37,38)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427283", "EXTRACTSCAN": "1897", "SCANS": "786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "786", "FORMULA": "C33H55NO4", "INCHIAUX": "XTLYBKBFHSFVTC-CFMQKZFLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-000t-4910020000-d4e6d0c0ce458bd703e4"}, "peaks": [[54.452438, 1585.065308], [55.05508, 19340.027344], [56.538689, 1648.694946], [57.07056, 3340.721191], [58.325851, 1652.983887], [58.544472, 1762.517456], [58.932301, 3891.869873], [58.93541, 11002.225586], [60.045059, 9072.436523], [61.720058, 2160.526855], [67.054947, 14349.05957], [69.070572, 17670.71875], [75.752922, 1815.510132], [79.054771, 9277.37793], [81.07048, 47872.253906], [83.086151, 34798.847656], [88.039833, 60554.761719], [91.054359, 4298.643555], [92.551041, 21579.097656], [93.070328, 23709.552734], [95.079781, 3127.900391], [95.08596, 76894.34375], [97.101624, 32166.746094], [102.055222, 7657.311523], [105.069962, 8751.22168], [106.050133, 48643.339844], [107.085854, 33577.375], [109.101448, 67458.703125], [111.117126, 7939.192871], [119.085617, 9599.742188], [121.10128, 54700.648438], [122.220779, 1834.025024], [123.116943, 32511.496094], [125.07988, 2011.751099], [125.132462, 5303.431152], [130.049866, 23656.333984], [131.033752, 8662.834961], [133.101181, 10704.083984], [135.116791, 56401.394531], [136.370087, 2194.867432], [137.132385, 16695.210938], [147.116806, 20177.445312], [148.047989, 3627.463623], [148.060242, 136206.9375], [148.072571, 3162.123047], [149.132294, 49082.140625], [151.148163, 6227.427734], [159.116257, 3440.518066], [161.132233, 19243.751953], [163.147903, 37370.097656], [175.147964, 18642.574219], [177.163452, 17747.591797], [189.163727, 26520.619141], [191.17955, 8399.151367], [201.164154, 4070.359863], [203.179565, 24418.263672], [205.195084, 5562.578613], [215.179321, 8759.827148], [217.195328, 12429.328125], [219.211578, 6215.89502], [229.19519, 3639.933105], [231.210526, 4816.710938], [233.226089, 4495.743652], [243.210831, 5301.327148], [247.241699, 3382.946533], [257.224976, 12568.521484], [259.241943, 3084.474609], [271.242004, 2883.720215], [273.257019, 3468.095459], [285.256744, 10137.683594], [299.272522, 13790.255859], [383.366852, 31132.623047], [530.419189, 204232.359375]], "ms2_explained_intensity": 0.7837}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.419000", "EXACTMASS": "529.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H55NO4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-23-20-24(34-29(31(37)38)10-7-11-30(35)36)16-18-32(23,4)28(25)17-19-33(26,27)5/h12,21-22,24-29,34H,6-11,13-20H2,1-5H3,(H,35,36)(H,37,38)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427284", "EXTRACTSCAN": "1898", "SCANS": "787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "787", "FORMULA": "C33H55NO4", "INCHIAUX": "XTLYBKBFHSFVTC-CFMQKZFLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001j-6911020000-84523e769add52492f75"}, "peaks": [[51.662529, 1448.91626], [54.633289, 1747.929321], [55.055, 2348.030273], [57.070549, 3727.696045], [58.935322, 3094.194092], [67.054878, 3164.78833], [69.070618, 24203.652344], [75.524094, 1863.878418], [78.914146, 1552.242432], [81.070503, 11556.860352], [82.127151, 1778.803101], [82.920792, 1802.669678], [83.086037, 13785.014648], [87.146133, 1802.30896], [88.039833, 11936.688477], [92.550133, 7258.230469], [93.070107, 5418.936035], [95.085999, 16709.886719], [97.101448, 3063.681885], [98.551392, 1854.265381], [105.070129, 5899.674316], [106.050171, 10958.211914], [107.085838, 10835.086914], [109.101418, 10554.580078], [111.117043, 2766.004883], [119.085068, 3615.393066], [121.101173, 7399.543945], [123.116943, 5218.67334], [130.049576, 3267.647461], [133.101212, 3653.339844], [135.116837, 12311.90332], [137.132843, 2354.139404], [147.116516, 12002.631836], [148.060013, 26253.451172], [149.131927, 10840.398438], [161.132523, 14164.430664], [163.147873, 6406.493164], [165.163666, 2067.005859], [173.131927, 1985.514404], [175.147995, 4514.004395], [189.163651, 4913.306641], [203.178116, 5087.634766], [215.17926, 5008.428711], [215.756699, 2126.178467], [243.209671, 2513.708252], [257.226288, 4517.184082], [258.030518, 2218.864502], [273.256866, 2591.526123], [285.256104, 3650.706787], [287.273041, 2193.782715], [369.351776, 5873.392578], [383.367706, 19413.583984], [530.418274, 51346.195312]], "ms2_explained_intensity": 0.7222}, {"metadata": {"COMPOUND_NAME": "2-Aminoadipic acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.420000", "EXACTMASS": "529.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H55NO4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-23-20-24(34-29(31(37)38)10-7-11-30(35)36)16-18-32(23,4)28(25)17-19-33(26,27)5/h12,21-22,24-29,34H,6-11,13-20H2,1-5H3,(H,35,36)(H,37,38)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427285", "EXTRACTSCAN": "1899", "SCANS": "788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "788", "FORMULA": "C33H55NO4", "INCHIAUX": "XTLYBKBFHSFVTC-CFMQKZFLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-001j-5910020000-d1adb947f13e8fec0886"}, "peaks": [[55.055061, 19922.4375], [57.070499, 4455.743164], [57.57719, 1576.657959], [58.935379, 9736.322266], [60.045139, 2363.987793], [67.054977, 11317.543945], [69.070587, 20575.183594], [76.515617, 1891.859253], [79.054672, 7425.417969], [79.122063, 1964.434937], [81.070427, 44453.019531], [82.990242, 1785.247559], [83.081467, 2950.797852], [83.086082, 35351.148438], [88.03978, 32484.685547], [91.054878, 4847.113281], [92.552223, 22593.591797], [93.07029, 20905.777344], [95.079971, 2065.145752], [95.085953, 60604.480469], [97.101509, 37631.445312], [102.055206, 2965.64917], [105.070152, 7802.391602], [106.050117, 28644.351562], [107.085777, 35533.234375], [109.101349, 48448.308594], [109.108208, 3611.081787], [111.116959, 12361.063477], [119.08593, 6482.524414], [121.101196, 46255.289062], [123.10878, 2452.62915], [123.116966, 27414.986328], [125.132263, 6639.710449], [129.440857, 2140.311035], [130.049973, 13935.725586], [131.033951, 4139.125488], [133.101212, 15885.375977], [135.116653, 40185.019531], [137.132431, 12681.129883], [147.116791, 18326.65625], [148.047958, 2332.725342], [148.060242, 94008.171875], [149.132324, 47864.234375], [149.143311, 3773.431152], [151.148071, 5974.062012], [161.132187, 21379.308594], [163.147766, 36300.171875], [165.164017, 2438.430176], [175.147644, 17941.478516], [177.163666, 18216.564453], [189.16394, 17685.841797], [191.179138, 4155.780762], [199.119003, 2156.766602], [201.163895, 3252.564453], [203.179092, 16516.003906], [205.194809, 7063.70166], [215.179977, 5958.071289], [217.194229, 12547.334961], [219.211609, 4456.837891], [229.195709, 3739.232178], [231.209991, 3337.706299], [233.226456, 2905.936035], [243.210556, 5792.137207], [250.075684, 1918.967773], [257.225677, 12129.670898], [259.24173, 2576.025635], [273.257599, 4968.669922], [285.255798, 12387.575195], [299.273804, 11676.165039], [383.366821, 30877.832031], [470.399719, 6565.952637], [492.147705, 2831.444336], [530.419067, 196056.734375], [530.504333, 3803.248291]], "ms2_explained_intensity": 0.7553}, {"metadata": {"COMPOUND_NAME": "Phosphothreonine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "568.375000", "EXACTMASS": "567.369", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H54NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h10,19-21,23-28,32H,7-9,11-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427286", "EXTRACTSCAN": "1900", "SCANS": "789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "789", "FORMULA": "C31H54NO6P", "INCHIAUX": "LOFRTPNYLPUXDD-CYRTWHDYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0fk9-4920310000-47f1e0db9e0d9602b952"}, "peaks": [[50.692169, 1710.071777], [52.266411, 20489.673828], [52.49419, 1866.914062], [55.055111, 10796.118164], [56.050308, 21031.384766], [57.07061, 7690.721191], [63.152779, 6496.4375], [66.026443, 2120.786133], [67.054977, 15485.599609], [69.070641, 28114.033203], [70.029678, 2156.493652], [71.085968, 7368.927734], [71.133629, 1890.816528], [79.054848, 18649.628906], [81.065613, 4448.631348], [81.07048, 104857.789062], [81.07473, 2093.560303], [83.086113, 23100.910156], [84.044884, 4367.000977], [85.101967, 2364.648682], [88.03981, 83358.445312], [91.054741, 14555.9375], [92.549919, 12390.128906], [93.070358, 41366.089844], [93.50209, 2287.502441], [94.06572, 4515.643066], [95.049667, 2583.850098], [95.085983, 71560.84375], [97.101547, 19635.060547], [102.055313, 233923.40625], [102.060593, 3139.611084], [102.062714, 1757.042603], [105.070251, 37258.410156], [107.085808, 50542.453125], [109.101402, 52767.867188], [111.116989, 15966.355469], [117.070061, 3087.153809], [119.08567, 38518.488281], [121.101288, 34833.234375], [123.116867, 22438.402344], [125.13266, 5843.132812], [131.085327, 6978.23291], [133.101074, 31446.751953], [135.11673, 83116.578125], [135.12468, 2041.993286], [137.132385, 11226.129883], [138.052811, 5370.064453], [140.069733, 3733.499023], [142.64476, 2247.59668], [145.101013, 15649.329102], [147.116638, 64329.304688], [149.132401, 44192.785156], [149.142654, 1316.622314], [151.148102, 9940.774414], [153.0634, 9456.995117], [159.072342, 2977.686279], [159.116882, 11033.663086], [161.120895, 2339.902832], [161.132309, 100271.703125], [163.147797, 21164.269531], [165.164383, 4067.199951], [173.132477, 9320.005859], [175.148193, 27305.15625], [177.163467, 10182.232422], [179.180374, 3800.954102], [186.016068, 55122.480469], [187.148285, 9143.086914], [189.16362, 21425.65625], [192.47258, 2594.192139], [193.195526, 6730.744141], [198.083939, 6678.262695], [200.031586, 103321.101562], [200.050186, 4992.090332], [201.163605, 14113.155273], [203.179626, 15255.483398], [205.19545, 7367.488281], [207.210876, 3598.184326], [215.179535, 16680.513672], [217.195007, 8149.556152], [219.21051, 7358.480957], [229.19519, 9355.789062], [231.211105, 3863.057129], [233.2267, 12472.805664], [238.047256, 3697.611328], [243.209274, 12651.771484], [245.226379, 2457.95166], [247.240952, 3310.460449], [257.225983, 11904.038086], [259.242004, 9175.259766], [273.257416, 8398.976562], [285.25827, 4826.625488], [287.273041, 9835.202148], [299.27417, 3019.333008], [301.288055, 3950.957031], [313.288544, 4487.643555], [327.302582, 2821.581543], [369.350952, 83544.46875], [383.368561, 5934.82666], [470.398315, 404152.0625], [551.421631, 2431.2146], [568.373718, 116772.3125], [568.446533, 30251.0625]], "ms2_explained_intensity": 0.8716}, {"metadata": {"COMPOUND_NAME": "Amphetamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "504.455000", "EXACTMASS": "503.449", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57N/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(37-27(4)23-28-13-8-7-9-14-28)19-21-35(29,5)34(31)20-22-36(32,33)6/h7-9,13-15,25-27,30-34,37H,10-12,16-24H2,1-6H3/t26-,27?,30?,31+,32-,33+,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427287", "EXTRACTSCAN": "1901", "SCANS": "790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "790", "FORMULA": "C36H57N", "INCHIAUX": "SGGVMWHZMJQSER-YBVADTNSSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0ue9-6911050000-bed6dd5eed04ac9d09a3"}, "peaks": [[53.483829, 1718.701782], [54.181789, 1696.749023], [55.055119, 18088.871094], [56.047619, 6790.08252], [56.050591, 40399.667969], [57.068581, 1666.827148], [57.070759, 18934.115234], [65.039459, 2319.728516], [67.05497, 20680.548828], [69.070633, 110241.070312], [71.086456, 12712.645508], [77.039337, 3169.22168], [79.054863, 30898.886719], [81.07048, 396734.125], [83.080917, 2156.480225], [83.082176, 1229.851929], [83.086067, 61623.207031], [83.091049, 2691.153564], [85.023666, 2171.502197], [85.101677, 10108.404297], [91.054657, 13547.132812], [92.547127, 2808.495117], [92.553391, 21347.375], [93.070351, 49685.917969], [95.049606, 4308.337402], [95.085953, 87086.390625], [97.101479, 21466.855469], [98.65844, 1998.42041], [103.054741, 2504.285156], [105.064522, 3921.584717], [105.07016, 352438.21875], [107.078506, 2971.19873], [107.085777, 51930.199219], [109.101418, 74770.03125], [111.117104, 13915.693359], [117.06971, 2934.012939], [118.753258, 2245.904297], [119.085678, 24409.484375], [120.080994, 5416.131348], [121.101311, 51724.574219], [121.109467, 4455.087891], [122.096489, 201927.171875], [123.116814, 34857.195312], [125.132561, 13154.607422], [126.11171, 3344.457275], [126.797348, 2114.03833], [131.08551, 6395.947754], [133.101212, 34311.265625], [135.116699, 57743.371094], [135.132797, 2371.945557], [136.11235, 2678.489502], [137.132004, 16633.427734], [139.147354, 2276.895996], [145.101028, 7942.891602], [147.116623, 71405.773438], [149.13237, 55609.734375], [151.148117, 11251.683594], [159.116821, 10630.607422], [160.111191, 2312.723145], [161.132172, 57642.238281], [161.145004, 2751.866211], [163.147842, 30375.529297], [164.121948, 2342.44458], [165.1633, 10527.507812], [167.478241, 2099.744873], [173.132248, 12293.675781], [175.147797, 48887.753906], [177.163147, 12888.496094], [179.179291, 7266.612793], [187.148453, 10176.837891], [189.163666, 38245.78125], [191.179657, 7684.754883], [193.195221, 4389.289551], [201.163208, 14975.662109], [203.17926, 30792.105469], [205.195602, 5590.018555], [207.210541, 6397.645996], [215.179123, 26336.996094], [217.194565, 18262.261719], [219.210938, 9102.758789], [221.225906, 6242.634766], [229.194229, 19685.546875], [231.209671, 3422.990967], [233.227219, 6210.548828], [243.210419, 35299.199219], [247.241959, 11268.289062], [257.225769, 18574.044922], [259.241852, 4438.598145], [261.258575, 2839.799805], [271.243561, 4629.284668], [273.257172, 12204.306641], [275.272827, 4770.88916], [285.257507, 10128.264648], [287.271545, 12921.792969], [299.271912, 8200.170898], [301.288391, 13385.527344], [313.288361, 2770.547852], [315.303009, 11734.734375], [327.302582, 4696.6875], [383.366333, 151033.484375], [396.813324, 2340.999023], [504.455444, 783446.0625]], "ms2_explained_intensity": 0.695}, {"metadata": {"COMPOUND_NAME": "Amphetamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "504.456000", "EXACTMASS": "503.449", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57N/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(37-27(4)23-28-13-8-7-9-14-28)19-21-35(29,5)34(31)20-22-36(32,33)6/h7-9,13-15,25-27,30-34,37H,10-12,16-24H2,1-6H3/t26-,27?,30?,31+,32-,33+,34+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427288", "EXTRACTSCAN": "1902", "SCANS": "791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "791", "FORMULA": "C36H57N", "INCHIAUX": "SGGVMWHZMJQSER-YBVADTNSSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0udi-3900070000-c5c507d3375fbe94db9e"}, "peaks": [[50.37804, 5385.51123], [51.256031, 6467.597168], [51.568401, 6298.753906], [52.895538, 5698.72998], [53.039421, 7959.334961], [55.05238, 6034.448242], [55.055111, 261795.671875], [55.0578, 3932.991211], [56.046021, 13077.71582], [56.047489, 51748.492188], [56.050549, 402794.625], [57.070782, 38157.070312], [59.82045, 6085.617188], [61.597809, 5545.957031], [64.912811, 5323.072266], [65.039322, 7728.187012], [67.05159, 9768.850586], [67.05497, 155396.359375], [69.07061, 281443.875], [71.086143, 16259.057617], [77.039139, 10508.711914], [79.054802, 115536.734375], [81.070488, 484989.53125], [81.074387, 8657.37793], [82.073433, 6107.56543], [83.086113, 545009.375], [83.093407, 9497.530273], [85.101784, 17237.009766], [91.054581, 59414.1875], [92.55069, 44799.269531], [93.064484, 10416.265625], [93.070389, 238346.390625], [95.049507, 19860.589844], [95.085983, 643765.0], [95.0905, 12972.810547], [96.851013, 6021.523438], [97.10157, 378675.21875], [97.107933, 16217.424805], [103.054337, 43435.949219], [105.043617, 7122.178223], [105.070198, 3024422.25], [105.084587, 17445.824219], [107.085747, 393873.53125], [109.10144, 572639.625], [111.117142, 95162.539062], [119.085602, 104914.640625], [120.080788, 40410.726562], [121.09227, 9471.777344], [121.101311, 510135.21875], [121.110283, 10904.771484], [122.096512, 1390380.75], [123.11692, 258578.0], [125.13282, 28457.722656], [126.111389, 15236.378906], [131.085373, 13932.821289], [133.101181, 136399.75], [135.116714, 423102.90625], [135.127579, 8390.414062], [137.132492, 95669.75], [145.101456, 24820.941406], [147.107361, 4414.430176], [147.116653, 192849.484375], [149.123444, 9230.246094], [149.132385, 469148.34375], [149.144852, 14368.075195], [151.148071, 46460.917969], [159.116653, 24281.740234], [161.132263, 168829.03125], [161.145126, 11042.189453], [163.147949, 329863.28125], [163.162003, 9950.375], [165.1642, 22463.367188], [173.132172, 11737.635742], [175.147842, 166033.375], [177.163589, 114420.101562], [179.179672, 8890.18457], [187.14801, 23620.599609], [189.163635, 151032.421875], [191.178864, 34971.832031], [193.19455, 10760.438477], [201.163849, 30828.798828], [203.179321, 144746.0625], [205.195465, 32841.136719], [215.179199, 51267.335938], [217.195099, 82850.367188], [219.209915, 48881.316406], [229.195419, 34011.246094], [231.210632, 19669.347656], [233.226349, 23791.25], [240.122131, 7239.648926], [243.210526, 30772.900391], [245.225998, 7502.151855], [247.24147, 13173.84082], [257.225708, 72109.515625], [259.240051, 16516.152344], [271.241547, 7765.707031], [273.256805, 18276.134766], [285.257111, 56345.539062], [287.273193, 14801.043945], [299.272034, 37200.390625], [301.289673, 8948.12207], [313.286835, 12303.272461], [383.365967, 100696.21875], [504.256134, 19141.283203], [504.300751, 52164.273438], [504.331757, 36458.34375], [504.455322, 7602427.5], [504.578613, 50231.550781], [504.60907, 55762.910156], [504.653351, 15103.390625], [504.694855, 12144.604492], [509.784454, 10565.632812]], "ms2_explained_intensity": 0.5671}, {"metadata": {"COMPOUND_NAME": "aspartame_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "663.472000", "EXACTMASS": "662.466", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C41H62N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-15,26-27,30-36,42H,10-12,16-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427289", "EXTRACTSCAN": "1903", "SCANS": "792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "792", "FORMULA": "C41H62N2O5", "INCHIAUX": "PWYMTYDOYDFKCL-SARJAWQJSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-001i-5960000000-97d9d859d76d51aa13f1"}, "peaks": [[53.039471, 9590.654297], [55.055141, 17493.867188], [57.07074, 23326.289062], [60.264061, 2531.425293], [64.107758, 3043.066406], [65.039413, 5366.703613], [67.055054, 52806.507812], [69.070641, 73144.335938], [70.029648, 10481.335938], [71.083237, 3052.11499], [71.086327, 36418.007812], [71.303963, 3154.023682], [77.039307, 4920.415527], [79.050201, 4125.374023], [79.054878, 107558.023438], [81.060532, 8667.417969], [81.070518, 1508748.625], [81.074097, 28045.802734], [81.078072, 8507.857422], [81.080406, 11140.958008], [83.086166, 48717.292969], [85.101837, 15878.461914], [88.034683, 6560.855469], [88.039864, 104234.976562], [91.054703, 118117.039062], [92.549767, 17904.546875], [93.070381, 145704.4375], [93.074966, 1883.581787], [95.049408, 19084.863281], [95.079803, 7550.077637], [95.085983, 206708.03125], [95.092308, 3248.075928], [97.101624, 48518.101562], [103.054573, 22667.509766], [105.044868, 5301.421387], [105.070236, 98721.054688], [107.078453, 5140.265625], [107.085854, 149034.8125], [109.10144, 151801.90625], [111.117188, 61482.71875], [111.124619, 6162.872559], [117.070229, 7574.402832], [119.085709, 74840.757812], [120.080917, 967113.5625], [120.098587, 4870.169922], [121.064911, 67461.507812], [121.092468, 4658.245117], [121.101257, 111669.945312], [123.116928, 87271.1875], [125.132538, 25585.388672], [130.065063, 72098.351562], [131.048996, 31108.792969], [131.085495, 22866.912109], [133.091431, 6295.735352], [133.101181, 94725.539062], [135.080246, 4323.062012], [135.106522, 6514.686035], [135.11676, 134648.6875], [135.124847, 3546.270996], [137.132355, 37125.425781], [139.149002, 3663.4104], [144.080582, 19364.25], [145.101074, 37750.761719], [147.091614, 9606.859375], [147.11673, 186249.203125], [149.123398, 2933.428955], [149.132385, 113186.765625], [151.147583, 20600.279297], [157.064499, 13662.710938], [159.11673, 35971.773438], [161.118881, 7622.461914], [161.132294, 141189.90625], [163.074951, 55360.800781], [163.148026, 59955.152344], [165.163803, 23512.294922], [172.075562, 63582.390625], [173.132721, 30670.494141], [175.086441, 271992.875], [175.147964, 121547.898438], [175.163467, 6234.997559], [176.070023, 6490.35791], [177.163788, 34080.382812], [179.179352, 31652.710938], [180.101715, 906396.0625], [182.059998, 34398.640625], [187.147888, 39076.960938], [189.102005, 14281.893555], [189.163559, 91084.390625], [190.085999, 46214.082031], [191.179077, 17792.744141], [193.194748, 29565.28125], [200.070435, 269654.625], [200.090164, 4290.339355], [201.163498, 56049.320312], [203.081467, 10489.300781], [203.179199, 78072.382812], [205.195053, 20632.279297], [207.210587, 27543.792969], [215.179398, 69411.851562], [217.096909, 72484.851562], [217.194717, 28943.054688], [218.081192, 35879.933594], [219.210556, 21371.972656], [221.227081, 4344.15332], [228.065277, 26671.089844], [229.194687, 65468.707031], [231.210159, 7056.850098], [233.225693, 34178.332031], [235.107407, 824314.9375], [236.107712, 3754.210205], [241.193802, 7144.166992], [243.210434, 108079.15625], [243.23526, 5809.522461], [245.091431, 120382.773438], [245.22551, 12335.988281], [246.077194, 3671.749756], [247.241562, 9815.983398], [249.123215, 5993.535156], [257.225586, 34922.734375], [259.241364, 37297.058594], [260.09137, 250413.265625], [261.257202, 12756.975586], [263.102295, 103206.265625], [271.241821, 8961.391602], [273.257202, 36273.175781], [275.272369, 7699.727051], [277.087158, 6451.12793], [277.117859, 220016.109375], [277.149139, 7687.600098], [278.100677, 15153.746094], [285.256866, 13996.207031], [287.273193, 50776.898438], [287.903229, 3093.944336], [289.289917, 4115.904785], [295.128296, 634406.25], [299.272949, 10653.165039], [301.288177, 33094.945312], [303.303162, 4934.141602], [313.289276, 20477.576172], [327.305084, 3515.510742], [343.714203, 3434.553467], [369.350891, 335630.96875], [369.391754, 5479.934082], [456.381165, 10931.486328], [463.006348, 3607.792725], [603.446289, 4214.617676], [663.47467, 21848.212891]], "ms2_explained_intensity": 0.9616}, {"metadata": {"COMPOUND_NAME": "aspartame_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "663.472000", "EXACTMASS": "662.466", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C41H62N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-15,26-27,30-36,42H,10-12,16-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427290", "EXTRACTSCAN": "1904", "SCANS": "793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "793", "FORMULA": "C41H62N2O5", "INCHIAUX": "PWYMTYDOYDFKCL-SARJAWQJSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-00l2-3931000000-d1278fc4f770ca9c4f02"}, "peaks": [[51.188961, 4156.522949], [51.635201, 5413.689453], [51.804741, 4348.389648], [53.003139, 5584.825195], [53.03952, 9526.667969], [53.930752, 5085.343262], [55.055092, 108446.539062], [55.521069, 5223.001465], [57.068138, 8059.164551], [57.070751, 114505.84375], [65.039436, 15686.5], [66.680031, 5198.208008], [67.051529, 12824.104492], [67.055, 243499.953125], [67.058594, 12478.603516], [69.070618, 256548.46875], [70.029427, 13037.270508], [70.647072, 6267.680176], [71.082611, 8249.054688], [71.086243, 118375.796875], [73.268623, 5796.438477], [76.019173, 6252.883301], [77.039207, 12048.177734], [79.050133, 10581.488281], [79.054817, 211896.875], [79.058357, 6021.772461], [79.533058, 6481.354492], [81.070473, 1295899.0], [83.08609, 275871.21875], [83.091103, 12479.780273], [84.995392, 5594.620117], [85.101692, 73218.21875], [88.03981, 59708.238281], [91.054703, 286758.96875], [92.548088, 15855.022461], [92.554527, 32187.306641], [93.070358, 468331.65625], [95.049667, 28321.958984], [95.085968, 1047535.6875], [97.10157, 263288.25], [97.10788, 14447.487305], [103.054779, 17981.039062], [105.045486, 7412.666504], [105.070168, 558665.0], [107.0858, 532320.3125], [109.064842, 9272.25], [109.093674, 17347.808594], [109.101433, 939922.5], [111.117081, 215630.609375], [112.42244, 6226.990723], [117.070023, 45807.09375], [119.07695, 16261.998047], [119.085678, 543046.0625], [120.080856, 738912.5], [120.093422, 9143.197266], [121.064873, 58308.863281], [121.101257, 541734.6875], [121.110313, 14612.883789], [123.116867, 442975.375], [123.126137, 12207.119141], [125.132423, 97179.273438], [129.070007, 9364.905273], [130.065216, 61555.105469], [131.049255, 24962.90625], [131.085373, 90380.125], [133.093292, 9341.84668], [133.101089, 551120.0625], [135.116714, 913339.875], [137.132339, 181123.34375], [139.14801, 17040.779297], [144.080811, 17134.867188], [145.100983, 189587.15625], [146.109146, 7225.158691], [147.091858, 25265.017578], [147.116638, 1576033.75], [149.123215, 13915.610352], [149.132339, 700754.25], [151.147827, 123231.351562], [157.064789, 10202.587891], [158.109467, 8012.170898], [159.103271, 11991.817383], [159.116638, 223105.734375], [161.132278, 1310071.875], [163.075211, 46774.390625], [163.13382, 7695.043457], [163.136047, 4292.87793], [163.147797, 200979.21875], [165.163589, 144183.328125], [172.075455, 50213.109375], [173.132248, 137416.84375], [175.086395, 176711.765625], [175.147903, 645044.75], [177.163315, 92002.148438], [179.164505, 12264.887695], [179.179031, 101751.75], [180.101639, 780839.75], [182.059937, 26571.115234], [182.7276, 8768.939453], [185.1315, 12500.652344], [187.147919, 157587.546875], [188.297058, 6039.424316], [189.102219, 16347.255859], [189.145859, 9840.118164], [189.163513, 264443.6875], [189.181183, 10085.448242], [190.086136, 26870.255859], [191.179306, 47344.304688], [193.195038, 125186.8125], [193.211182, 12126.133789], [199.148529, 8017.355957], [200.070343, 222117.015625], [201.163513, 232316.703125], [203.081009, 19855.064453], [203.17923, 232346.1875], [205.194839, 108682.695312], [207.210083, 64319.722656], [215.179153, 325643.34375], [217.097336, 71131.164062], [217.194763, 161988.859375], [218.080994, 27682.402344], [219.210556, 143327.71875], [219.231903, 12214.110352], [221.226578, 42304.152344], [228.065582, 16300.832031], [229.19458, 174917.0625], [231.210373, 34467.082031], [233.225922, 156622.125], [235.10733, 671832.125], [235.241547, 23250.019531], [241.194016, 16765.923828], [243.210175, 325773.21875], [243.235306, 13384.283203], [245.0914, 118074.921875], [245.226166, 62399.273438], [246.077759, 6271.603516], [247.106339, 23602.503906], [247.241714, 128619.117188], [249.257507, 10076.609375], [255.210419, 22464.818359], [257.225555, 175111.734375], [259.241211, 193528.59375], [260.091156, 215429.03125], [261.256866, 56521.074219], [263.101715, 96359.8125], [271.241791, 13477.810547], [273.257111, 133208.046875], [275.272736, 11598.921875], [277.117737, 245161.421875], [278.102844, 15367.510742], [285.257904, 29404.324219], [287.272766, 173269.140625], [295.128235, 928153.8125], [299.271973, 37947.765625], [301.288635, 25834.222656], [313.28772, 40712.628906], [327.303925, 18015.974609], [369.350708, 1789831.25], [370.355927, 11166.152344], [456.382812, 22635.244141], [525.994995, 7551.518555], [603.446411, 13079.114258], [640.689331, 6820.723633], [663.471375, 111282.835938]], "ms2_explained_intensity": 0.9494}, {"metadata": {"COMPOUND_NAME": "aspartame_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "663.472000", "EXACTMASS": "662.466", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C41H62N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-15,26-27,30-36,42H,10-12,16-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427291", "EXTRACTSCAN": "1905", "SCANS": "794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "794", "FORMULA": "C41H62N2O5", "INCHIAUX": "PWYMTYDOYDFKCL-SARJAWQJSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]", "SPLASH": "splash10-01wb-3940001000-a8f813bd76a9762d99c9"}, "peaks": [[50.708969, 3336.183838], [53.172199, 2113.174072], [55.055099, 15409.547852], [56.050171, 2304.54834], [57.07056, 9444.722656], [61.42609, 2369.525391], [64.730621, 2366.741211], [67.05497, 38181.457031], [69.070587, 44314.164062], [69.350067, 2139.709229], [71.086113, 12305.21582], [73.719208, 13132.453125], [74.411652, 2624.225586], [77.745918, 2413.579102], [79.054771, 39016.359375], [81.070473, 242236.875], [81.074287, 2904.749512], [83.086067, 34292.09375], [85.101517, 6068.058105], [88.039772, 19835.626953], [91.05468, 62998.050781], [92.316109, 2164.29541], [92.550774, 16955.564453], [93.070343, 87701.0625], [95.04937, 5915.210938], [95.07975, 5006.599609], [95.085953, 126494.382812], [97.101517, 24933.009766], [100.284958, 2511.234131], [103.054573, 9546.696289], [105.045013, 2649.614258], [105.070152, 80455.96875], [107.085777, 84023.710938], [109.101418, 110182.09375], [109.109016, 3799.287109], [110.061241, 2636.789307], [111.116829, 24347.238281], [115.89917, 2874.961426], [117.069901, 5897.146484], [119.059174, 2485.0979], [119.078079, 4367.952148], [119.085747, 68010.726562], [119.092194, 1848.770264], [120.080856, 288297.5], [121.064873, 28449.787109], [121.101242, 57722.269531], [123.116997, 44581.945312], [125.132393, 7869.706543], [126.05471, 3813.187744], [128.070511, 4422.451172], [130.064743, 20082.371094], [131.04892, 14668.310547], [131.085373, 17221.291016], [133.101074, 70793.132812], [133.111115, 3419.000732], [135.106171, 5983.004883], [135.116653, 107504.0625], [137.132309, 19634.259766], [139.148468, 3148.306885], [144.080704, 6609.605957], [145.101151, 28252.427734], [147.091797, 3219.361084], [147.116592, 138434.359375], [147.128494, 3934.276123], [149.132339, 62968.300781], [151.147995, 9832.867188], [157.064667, 7672.197266], [157.100937, 2845.369141], [158.096069, 6215.416992], [159.11673, 31359.992188], [160.608063, 2612.183838], [161.132278, 143777.609375], [163.075043, 14932.109375], [163.147797, 21083.324219], [165.163849, 14661.005859], [172.075378, 18646.935547], [173.132248, 20862.166016], [175.086288, 75557.90625], [175.147934, 56149.359375], [177.164276, 8695.686523], [179.179657, 9799.614258], [180.101608, 242607.09375], [180.772217, 2657.986084], [182.059494, 13123.544922], [185.132034, 5734.112305], [187.147964, 17597.1875], [189.163147, 24915.462891], [190.086609, 11057.806641], [191.180298, 3369.118408], [193.194992, 12851.047852], [200.051727, 3796.555908], [200.054993, 1845.313965], [200.070343, 95750.96875], [201.163544, 28750.498047], [203.081589, 3792.888184], [203.179153, 20267.644531], [205.194839, 10251.251953], [207.211288, 7783.675781], [215.17897, 26943.519531], [217.096466, 22284.523438], [217.195145, 12818.53125], [218.080994, 9108.706055], [218.117569, 5793.228027], [219.210846, 10433.435547], [228.065567, 8015.628906], [229.194778, 14766.453125], [231.210999, 4356.695312], [233.225983, 14734.196289], [235.1073, 186044.65625], [243.210449, 22868.851562], [245.09227, 26998.75], [245.226547, 7069.754395], [246.074615, 2816.143066], [247.242767, 8387.914062], [249.123383, 3049.357178], [255.112228, 6839.599121], [257.22583, 16016.458984], [259.240906, 14259.097656], [260.091217, 65649.40625], [261.257385, 5568.066406], [263.102264, 23046.958984], [273.123413, 8541.131836], [273.256958, 10786.710938], [275.272797, 4110.648438], [277.117859, 63486.453125], [278.103668, 3416.80835], [287.273132, 15017.419922], [295.101898, 2333.39209], [295.128174, 220227.0625], [299.270905, 4037.427246], [301.288727, 8356.954102], [313.287903, 5706.878906], [315.131317, 5020.046875], [333.143219, 16278.353516], [341.32135, 5295.943848], [367.335724, 4621.083984], [369.31015, 1959.354126], [369.350647, 123574.640625], [369.39801, 5581.939453], [396.361633, 15288.888672], [412.392059, 5672.726562], [456.382294, 78851.875], [599.636719, 3201.538818], [603.451965, 23427.287109], [621.261108, 3446.909912], [663.471497, 238216.59375]], "ms2_explained_intensity": 0.8994}, {"metadata": {"COMPOUND_NAME": "phentermine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "518.472000", "EXACTMASS": "517.465", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C)(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H59N/c1-26(2)12-11-13-27(3)32-18-19-33-31-17-16-29-24-30(38-35(4,5)25-28-14-9-8-10-15-28)20-22-36(29,6)34(31)21-23-37(32,33)7/h8-10,14-16,26-27,30-34,38H,11-13,17-25H2,1-7H3/t27-,30?,31+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427292", "EXTRACTSCAN": "1906", "SCANS": "795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "795", "FORMULA": "C37H59N", "INCHIAUX": "PGBRGLVVIWFRQN-UZDQPNQFSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-014i-4900080000-e5f7399d94788d11e99f"}, "peaks": [[55.054951, 7550.924316], [57.07066, 1980.721313], [57.60783, 20533.910156], [60.34222, 1492.891357], [62.590851, 1481.443237], [67.054817, 8729.02832], [67.060768, 1647.990845], [69.070602, 24343.744141], [70.07444, 1886.618408], [73.765488, 1816.010498], [75.007927, 1628.000732], [76.125351, 2275.683594], [79.054893, 5642.683105], [81.070488, 40046.601562], [82.073753, 4149.085449], [83.08609, 14918.646484], [91.054543, 3800.586426], [92.553299, 15671.996094], [93.070396, 12183.275391], [95.08596, 33044.296875], [97.101517, 14837.992188], [105.070183, 131822.5], [107.085854, 23089.011719], [109.101463, 34431.636719], [109.108353, 1592.089233], [111.116966, 5485.491699], [119.085487, 5568.575195], [121.101257, 24049.240234], [122.096519, 61444.851562], [123.116821, 14597.801758], [124.418121, 1908.497314], [129.615677, 2365.497559], [131.237228, 2174.20166], [133.101044, 8586.860352], [133.90741, 1931.049072], [135.116745, 24112.498047], [135.483261, 1914.54187], [137.132126, 5657.407715], [146.609695, 1962.689209], [147.116562, 8823.733398], [148.060349, 3619.699219], [148.264053, 2269.721191], [149.132339, 22516.890625], [161.132202, 9593.410156], [163.147934, 16996.957031], [175.147446, 6252.282715], [177.163635, 5577.855957], [189.163849, 7779.819336], [191.180389, 2745.419189], [203.17952, 7506.101562], [215.178986, 3218.130371], [217.195221, 2723.037109], [219.212311, 2293.992676], [222.689209, 2442.370117], [257.225952, 3501.861084], [285.257263, 3342.95752], [299.272156, 4352.352051], [371.35791, 3829.854248], [397.384674, 2196.870117], [518.470947, 402908.125]], "ms2_explained_intensity": 0.5336}, {"metadata": {"COMPOUND_NAME": "Citrulline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "546.461000", "EXACTMASS": "545.456", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59N3O3/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(36-29(30(37)38)10-7-19-35-31(34)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h21-29,36H,6-20H2,1-5H3,(H,37,38)(H3,34,35,39)/t22-,23?,24?,25+,26-,27+,28+,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427293", "EXTRACTSCAN": "1907", "SCANS": "796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "796", "FORMULA": "C33H59N3O3", "INCHIAUX": "BQRJDCWWVAYMTF-LQXPGQSJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052b-3900050000-edc4afeabf800947bcef"}, "peaks": [[50.508499, 1863.146484], [50.949589, 2037.145752], [52.195648, 1853.51001], [52.98074, 2111.591309], [55.055069, 21011.636719], [57.070721, 14563.268555], [58.825981, 18362.544922], [60.71442, 8034.815918], [60.717861, 71126.289062], [67.054916, 39613.347656], [69.067238, 2587.193359], [69.070587, 29888.132812], [70.065826, 195781.171875], [70.069458, 4544.665039], [71.086166, 17988.419922], [74.703796, 2446.662109], [79.054871, 18780.560547], [81.065613, 4813.991699], [81.070473, 146744.15625], [81.075027, 2468.391357], [83.086067, 70519.546875], [85.10157, 8821.126953], [86.060417, 4438.779785], [91.054428, 7066.598633], [92.5495, 16988.011719], [92.55574, 5490.661133], [93.070282, 43763.46875], [95.085938, 197323.375], [95.091217, 2875.983154], [96.044434, 4456.892578], [97.076302, 4633.879883], [97.101517, 40661.738281], [98.05986, 2376.300537], [99.401337, 2388.256348], [105.07016, 12582.043945], [107.085747, 76436.507812], [109.093529, 2794.295898], [109.101387, 156746.90625], [109.106911, 2891.032227], [109.109016, 4797.737305], [111.117126, 33963.589844], [113.071114, 291037.40625], [113.077293, 4459.048828], [113.07933, 4442.479492], [114.055077, 55741.941406], [115.086708, 94517.390625], [116.062897, 4264.99707], [116.07077, 55303.949219], [119.085487, 11480.511719], [121.092461, 4551.869141], [121.101212, 95705.867188], [123.116867, 70928.5], [125.132347, 15647.388672], [130.097092, 6839.672852], [133.099396, 11644.797852], [135.106171, 4743.911621], [135.116684, 118227.585938], [135.124832, 1482.828247], [136.612396, 2431.436523], [137.132202, 38761.980469], [141.065948, 14432.219727], [142.049606, 6719.367188], [147.116791, 28229.78125], [148.120224, 3948.813721], [149.132324, 149689.203125], [149.144409, 4397.555664], [151.148117, 24401.408203], [157.690186, 2559.598389], [158.09166, 3954.467773], [159.049469, 4208.607422], [159.076172, 877227.125], [160.079453, 3439.335938], [161.132278, 25332.685547], [162.136063, 2761.930908], [163.147888, 89610.328125], [165.163666, 18879.849609], [175.147797, 17230.896484], [176.087082, 4441.032227], [176.102753, 136728.0625], [177.163773, 37498.550781], [179.17894, 11987.821289], [189.163498, 36238.742188], [191.179245, 9849.105469], [193.194489, 15083.148438], [203.179153, 47408.8125], [205.194855, 15021.375], [207.210266, 15784.609375], [217.194901, 22409.601562], [219.210052, 13667.901367], [221.226608, 5734.024902], [231.210281, 8674.375977], [233.225586, 4576.86084], [235.241837, 4104.84375], [245.225922, 10689.118164], [247.241287, 5046.665527], [259.241486, 7608.004395], [261.256653, 19226.804688], [268.142181, 2633.168701], [275.272552, 9394.818359], [283.92395, 2630.667969], [289.288239, 6961.560547], [371.366058, 81603.03125], [388.392975, 24110.773438], [485.446869, 21015.109375], [486.429443, 29534.986328], [503.456024, 69033.226562], [523.693054, 2976.913574], [529.434937, 347387.4375], [546.461548, 1299874.75], [546.63562, 9717.173828]], "ms2_explained_intensity": 0.6855}, {"metadata": {"COMPOUND_NAME": "Citrulline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "546.462000", "EXACTMASS": "545.456", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59N3O3/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(36-29(30(37)38)10-7-19-35-31(34)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h21-29,36H,6-20H2,1-5H3,(H,37,38)(H3,34,35,39)/t22-,23?,24?,25+,26-,27+,28+,29+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch3.mzML:scan:2171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427294", "EXTRACTSCAN": "1908", "SCANS": "797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "797", "FORMULA": "C33H59N3O3", "INCHIAUX": "BQRJDCWWVAYMTF-LQXPGQSJSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052b-2900050000-a4a6a7857b915b6d9ef7"}, "peaks": [[54.458759, 2486.328369], [55.055092, 13376.445312], [55.93935, 2383.768555], [57.070599, 14515.683594], [58.826092, 17785.083984], [59.458771, 2181.511963], [60.714451, 8084.895996], [60.717911, 66050.03125], [62.4025, 2368.870361], [67.054993, 35739.035156], [69.070587, 30740.660156], [70.065857, 193403.3125], [70.069344, 3383.797363], [70.071457, 3093.359863], [71.086243, 17724.212891], [79.054893, 18990.794922], [80.250473, 2430.53833], [80.536957, 2523.271484], [81.070473, 113254.507812], [83.086121, 70159.1875], [85.101608, 9489.482422], [86.060501, 6184.012695], [91.054672, 7596.203613], [92.551003, 17439.949219], [93.064636, 3082.51001], [93.070381, 45858.476562], [95.085968, 175209.84375], [95.090851, 2792.298096], [97.076439, 6011.835449], [97.101593, 39394.140625], [99.681267, 2166.089111], [105.070267, 9519.158203], [107.08577, 73791.21875], [109.101463, 144087.65625], [109.10923, 4425.04541], [109.16153, 2300.297607], [111.117149, 27932.634766], [113.071167, 343772.0625], [114.055107, 64786.921875], [115.086761, 105309.351562], [115.095032, 4763.40332], [116.070831, 54380.226562], [119.085373, 7183.367188], [121.092453, 2556.620605], [121.10125, 79533.796875], [123.116913, 71578.28125], [125.132263, 12509.151367], [130.097519, 7756.045898], [133.100952, 15966.393555], [135.106323, 3401.608643], [135.116776, 115136.164062], [135.124695, 2267.584229], [137.132477, 36914.09375], [139.148254, 3276.186768], [141.065475, 13613.938477], [142.05014, 7772.922363], [147.116776, 27846.171875], [149.13237, 141282.125], [149.144821, 4985.076172], [151.148041, 24025.195312], [158.092224, 4294.681641], [159.076248, 1050180.0], [160.076309, 2849.047363], [161.132523, 17864.132812], [162.134445, 2873.721924], [163.147919, 79265.148438], [165.163727, 13104.539062], [175.148376, 18962.998047], [176.102783, 185062.5625], [177.163498, 36260.265625], [179.179077, 12695.375977], [189.163986, 32818.851562], [189.179977, 4311.911621], [191.179901, 11491.689453], [193.194519, 14442.651367], [203.179214, 40235.054688], [205.195068, 12648.873047], [207.210419, 12876.360352], [217.194199, 17362.916016], [219.210693, 10948.504883], [221.226166, 5695.697754], [231.210449, 6541.568359], [233.225952, 4742.17041], [235.242111, 5563.858398], [245.22554, 12547.266602], [247.24173, 11030.007812], [249.257828, 2941.702637], [259.241943, 5832.493164], [261.256989, 17345.59375], [269.228302, 2726.311035], [273.254486, 2683.578613], [275.272614, 12262.354492], [289.288849, 7731.190918], [322.107941, 3133.090332], [329.319489, 3262.916504], [371.366547, 74193.070312], [388.392731, 20351.3125], [485.445282, 19614.189453], [486.430969, 18956.820312], [503.455078, 53650.054688], [529.435547, 348253.75], [529.5177, 5696.045898], [546.287476, 8398.271484], [546.461914, 1193983.625], [554.776428, 2915.048096]], "ms2_explained_intensity": 0.7082}, {"metadata": {"COMPOUND_NAME": "L-DOPA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "568.435000", "EXACTMASS": "567.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9,14,20,22-23,25-31,37-39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427295", "EXTRACTSCAN": "1909", "SCANS": "798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "798", "FORMULA": "C36H57NO4", "INCHIAUX": "YWCWONKAOZIIKC-SOPRRDILSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0gc0-2913000000-b6837a975e38e9095bd5"}, "peaks": [[55.055, 5624.474121], [57.070572, 6508.056641], [58.431629, 2064.795654], [60.077309, 2006.258789], [62.60392, 1808.807983], [67.054947, 16884.355469], [69.07061, 18013.626953], [71.086021, 7592.751465], [71.608521, 2018.698853], [73.354462, 1846.747559], [79.05484, 21317.181641], [81.070503, 59262.886719], [83.085907, 15911.453125], [85.101624, 6079.244141], [91.05471, 33466.46875], [92.552063, 16270.661133], [93.070358, 43103.550781], [94.078056, 7541.299316], [95.049316, 7091.064453], [95.079727, 4877.750977], [95.085953, 95804.921875], [97.10154, 18012.207031], [105.033989, 2405.645264], [105.070213, 37021.125], [107.049347, 27845.435547], [107.085823, 46856.285156], [107.289703, 2184.313965], [108.057228, 9634.078125], [109.064682, 4762.504395], [109.094528, 3040.564697], [109.101463, 35710.664062], [111.08075, 3655.598389], [111.116943, 9467.503906], [117.070091, 14207.617188], [118.077713, 7248.95752], [119.04908, 22107.310547], [119.085487, 30192.394531], [121.064934, 22974.289062], [121.101357, 32126.113281], [122.0728, 5743.356934], [122.1091, 2548.780518], [123.08065, 16837.796875], [123.116829, 16257.780273], [125.132141, 3444.89502], [128.061981, 3558.835449], [129.069946, 13986.40332], [131.085236, 26999.490234], [133.064545, 2747.304932], [133.101089, 40975.816406], [134.108368, 6161.929199], [135.080505, 9133.685547], [135.11673, 49162.523438], [136.051514, 2987.256104], [136.088211, 26431.378906], [136.124222, 4374.46875], [137.059692, 8791.523438], [137.095779, 5837.856445], [137.132156, 8164.014648], [141.06958, 6445.204102], [142.077698, 4443.67041], [143.085373, 40287.9375], [144.093185, 6404.988281], [145.101089, 40084.523438], [146.109085, 3673.778564], [147.080048, 10161.617188], [147.11676, 29696.240234], [149.096115, 7662.464844], [149.132416, 31324.326172], [151.07518, 374839.75], [151.147598, 5805.085938], [153.091782, 2947.029541], [155.085068, 9045.413086], [156.092957, 11829.769531], [157.101105, 38403.0625], [158.108551, 24696.304688], [159.080154, 8799.845703], [159.116623, 39494.042969], [161.095627, 33729.035156], [161.120117, 2941.968018], [161.132065, 15608.928711], [163.111115, 6601.649902], [163.147659, 15863.532227], [165.091568, 2635.731934], [165.163971, 4555.589355], [167.070236, 26670.060547], [168.101746, 104867.210938], [169.100723, 12640.506836], [170.109177, 2886.875488], [171.116318, 14773.205078], [173.096298, 5122.600098], [173.131989, 14847.022461], [175.111435, 13195.098633], [175.148117, 7888.381348], [176.119873, 4425.182617], [177.127472, 7053.847168], [177.162796, 11940.154297], [183.116806, 14730.477539], [184.096771, 7117.498535], [185.131943, 15264.632812], [187.111404, 5462.108887], [187.14798, 8746.401367], [189.127274, 4495.458008], [189.163757, 3532.92041], [191.179291, 9169.104492], [193.195587, 2790.076904], [197.132751, 7868.928711], [199.147888, 12808.355469], [201.126938, 4180.830566], [201.163635, 9835.451172], [203.179199, 3097.201904], [205.195007, 3029.545166], [207.209747, 3582.551514], [211.147675, 25593.359375], [212.15509, 2922.518555], [213.163803, 8478.459961], [215.143387, 6946.380859], [215.179489, 5586.416504], [217.194717, 3716.46875], [219.210358, 5261.031738], [225.162979, 5532.239258], [226.170319, 5089.525879], [227.178619, 6569.208496], [229.158401, 18191.962891], [229.194763, 5100.397949], [231.174423, 4194.813477], [233.225845, 4480.066406], [239.178696, 5479.821777], [241.195145, 3250.338379], [243.172882, 6901.536621], [243.210617, 3846.009521], [245.226227, 8150.119629], [246.234467, 3425.556641], [247.241623, 33081.453125], [253.194489, 16608.65625], [257.226105, 3496.951904], [259.24176, 5268.270996], [261.258636, 5318.376953], [271.205688, 13109.251953], [271.242371, 3242.575684], [273.256226, 4059.976807], [281.226288, 4244.33252], [289.287659, 3179.173584], [299.236877, 3357.075439], [312.281586, 4220.436035], [313.287292, 7513.603027], [341.319427, 6045.308594], [351.304779, 16173.762695], [355.297394, 12276.938477], [356.306335, 75516.757812], [356.347809, 5586.382812], [365.31778, 3556.790039], [366.32724, 78774.9375], [367.334198, 7229.583984], [369.31427, 269291.84375], [383.327271, 4150.121582], [384.287201, 6102.752441], [384.337616, 172480.859375], [451.57193, 2967.847412], [485.154053, 2657.763428], [517.943481, 3026.099609], [549.15448, 2960.120361], [568.441223, 5323.07666]], "ms2_explained_intensity": 0.9656}, {"metadata": {"COMPOUND_NAME": "Dopamine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9-10,14,21,23-24,27-31,36-38H,6-8,11-13,15-20,22H2,1-5H3/t24-,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427296", "EXTRACTSCAN": "1910", "SCANS": "799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "799", "INCHIAUX": "XGSQLYIPOUWAMV-SACMYWEUSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1310090000-d3ab9bd196e0b58f4e51"}, "peaks": [[51.81823, 2561.757568], [55.356369, 1700.975464], [57.070641, 13913.132812], [58.040989, 4569.580078], [58.044559, 5436.002441], [58.047661, 40200.347656], [59.58651, 2022.091553], [66.236252, 1726.634766], [67.055153, 3125.646484], [69.070419, 4692.429688], [69.441322, 1951.640137], [72.208992, 2332.025635], [81.070518, 13084.984375], [81.758217, 2054.600098], [83.085983, 5498.599121], [91.054977, 3742.89917], [92.552803, 21834.505859], [93.070427, 7748.345215], [95.085823, 13187.683594], [96.080841, 2084.847168], [97.10128, 2668.034424], [105.070091, 10423.360352], [107.085777, 9809.200195], [109.101463, 14205.321289], [111.117043, 4541.730957], [119.085487, 6348.65918], [121.06485, 37668.683594], [121.072769, 2874.362305], [121.101334, 8572.117188], [121.172722, 2009.685303], [123.116966, 6829.95459], [130.605347, 3409.408691], [130.89679, 1879.244629], [131.085342, 2376.818359], [133.100952, 10906.564453], [135.116821, 12035.469727], [137.505722, 1839.322021], [138.091263, 11905.508789], [145.101181, 4801.216309], [147.116714, 18498.939453], [149.13266, 9186.699219], [154.049789, 3106.459961], [159.116623, 6625.431152], [161.095978, 2880.842529], [161.132584, 25937.769531], [161.78833, 2069.742676], [163.111481, 13086.533203], [165.164062, 2501.824707], [173.131821, 3480.669189], [175.148331, 8270.961914], [189.163452, 4298.003418], [192.065872, 4725.663574], [201.164841, 3116.960938], [202.331497, 2382.719238], [203.142517, 23748.023438], [203.179428, 5570.087891], [205.198029, 2057.891357], [215.179504, 3590.820557], [217.195007, 3587.069824], [219.173904, 64012.652344], [219.207993, 3197.32959], [225.743011, 2124.19751], [241.195709, 2422.886475], [243.211731, 3322.002197], [245.191376, 3027.570557], [246.184937, 4113.419922], [247.242264, 2679.752686], [259.242767, 3939.067627], [260.214264, 3559.591553], [287.274933, 2508.921387], [367.337738, 9329.208008], [369.351379, 24249.501953], [410.304443, 11042.158203], [466.36676, 58663.28125], [466.432892, 3186.681396], [522.430664, 741876.0]], "ms2_explained_intensity": 0.3748}, {"metadata": {"COMPOUND_NAME": "Dopamine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9-10,14,21,23-24,27-31,36-38H,6-8,11-13,15-20,22H2,1-5H3/t24-,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427297", "EXTRACTSCAN": "1911", "SCANS": "800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "800", "INCHIAUX": "XGSQLYIPOUWAMV-SACMYWEUSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1911010000-20d94c2e4fd63f0518ff"}, "peaks": [[50.428341, 1749.219238], [50.664799, 1667.491699], [54.160191, 1651.291626], [55.054901, 8056.621582], [57.070801, 12072.37207], [57.603668, 2152.515137], [58.047562, 16831.695312], [58.093712, 1921.480591], [59.946171, 2069.943848], [67.052132, 2079.96167], [67.054932, 25491.996094], [69.070557, 28846.279297], [71.086243, 18373.648438], [77.03923, 3432.061279], [79.05481, 18007.890625], [81.070442, 89601.585938], [83.086029, 33382.3125], [85.101517, 7983.341797], [91.05455, 37985.996094], [91.436752, 2224.934814], [92.549522, 16306.316406], [92.556023, 6341.313477], [93.07032, 64401.390625], [95.049538, 8028.385742], [95.079773, 4088.07373], [95.085907, 99532.617188], [97.101547, 28583.664062], [103.054558, 15094.006836], [105.045769, 3157.753418], [105.070099, 99071.359375], [105.077171, 5436.269531], [107.085747, 60668.667969], [109.064743, 2818.592529], [109.094414, 4470.877441], [109.101448, 59829.527344], [109.108742, 1630.118408], [111.11702, 22572.521484], [117.070068, 27833.34375], [119.085632, 52269.523438], [120.064903, 2886.18457], [121.046638, 6954.955078], [121.064819, 925283.1875], [121.09346, 4073.271484], [121.101067, 43077.210938], [122.067902, 3506.761719], [123.08036, 7907.914062], [123.116707, 32274.099609], [125.13237, 11091.313477], [129.069672, 5923.750977], [130.077988, 5335.65918], [131.085419, 50628.5], [133.101028, 95397.757812], [135.116714, 47729.234375], [137.13176, 12352.34668], [138.091095, 305512.5], [140.037537, 4225.180176], [142.077484, 2880.287354], [143.085464, 13987.999023], [144.092331, 3335.003906], [145.101013, 80926.820312], [147.116592, 79646.203125], [147.243591, 2760.399902], [149.132355, 36056.160156], [151.148132, 8402.175781], [154.026474, 10806.52832], [154.049332, 3469.555664], [157.100937, 31758.080078], [159.116562, 187898.921875], [161.132294, 65343.578125], [163.110962, 2903.549316], [163.147308, 19732.332031], [165.16362, 7480.67041], [171.11702, 14293.006836], [173.132141, 56284.222656], [175.147797, 31540.447266], [177.12767, 7056.565918], [177.163696, 9333.5], [179.179184, 8287.49707], [185.132004, 16799.455078], [187.147949, 44819.1875], [189.163315, 12543.818359], [191.142502, 5372.149414], [191.179077, 8660.623047], [192.063599, 2812.258789], [193.195602, 8200.05957], [199.147705, 29194.996094], [201.163437, 41988.570312], [203.179474, 12045.950195], [205.158386, 4790.495117], [205.195129, 12869.825195], [207.21048, 8403.994141], [213.163498, 42519.945312], [213.182037, 4112.248047], [215.179199, 23849.494141], [217.15889, 5201.178711], [217.194931, 7971.621582], [219.210632, 11766.97168], [220.00415, 2472.474121], [221.225723, 2236.779541], [227.17865, 18843.9375], [229.195038, 11587.669922], [231.173904, 5129.255371], [231.210419, 5992.408691], [233.225128, 12473.708984], [241.19429, 37778.972656], [243.210403, 7168.211914], [245.226181, 11932.78125], [247.241623, 17983.828125], [254.201691, 4222.067871], [255.210083, 31691.052734], [257.22583, 12462.271484], [259.241394, 16181.943359], [261.258667, 5328.225098], [269.22464, 3959.758789], [271.241974, 7097.506348], [273.224884, 4154.083984], [273.25708, 15424.511719], [283.242523, 3603.959473], [285.256989, 7069.070312], [287.272827, 8937.445312], [299.273407, 4465.697754], [301.289368, 8052.099121], [311.271576, 5096.773438], [313.287933, 34784.574219], [325.288147, 3041.736328], [327.30368, 8468.351562], [341.320618, 3755.776855], [356.91217, 2497.633057], [367.297485, 4413.419434], [367.3349, 325764.71875], [369.350555, 24335.017578], [385.344879, 84556.695312], [402.374512, 7003.699707], [433.590546, 2617.160889], [522.368164, 30566.34375], [522.431458, 313106.375]], "ms2_explained_intensity": 0.882}, {"metadata": {"COMPOUND_NAME": "Dopamine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9-10,14,21,23-24,27-31,36-38H,6-8,11-13,15-20,22H2,1-5H3/t24-,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427298", "EXTRACTSCAN": "1912", "SCANS": "801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "801", "INCHIAUX": "XGSQLYIPOUWAMV-SACMYWEUSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00ds-3910020000-2c843cd319264d0d8e34"}, "peaks": [[53.03952, 6342.439453], [55.055099, 70287.171875], [57.068161, 4528.557129], [57.070709, 56158.050781], [57.835579, 2953.471924], [58.044479, 12916.361328], [58.047699, 93269.460938], [65.039261, 4651.834473], [67.054947, 149180.21875], [67.058594, 7123.532227], [69.07061, 120168.0625], [71.086273, 69917.148438], [77.039307, 8044.988281], [79.05484, 138204.203125], [81.070473, 514101.5], [81.080597, 3968.504639], [83.086113, 257699.515625], [85.101807, 37351.042969], [91.054749, 30542.724609], [92.549606, 18442.253906], [93.070343, 174833.03125], [95.049881, 19715.708984], [95.085953, 749234.4375], [95.098679, 5566.383301], [97.096703, 3815.089355], [97.101562, 163316.5625], [97.769592, 3106.75293], [105.045883, 4113.260254], [105.070099, 43813.683594], [106.065407, 149689.828125], [107.04364, 2384.974609], [107.049423, 134384.40625], [107.085777, 268234.375], [109.101418, 559079.3125], [110.104919, 6822.077148], [111.117104, 124441.976562], [111.123062, 2725.643311], [115.866997, 3529.916016], [119.085518, 37432.523438], [121.101227, 342521.46875], [121.110367, 5793.156738], [123.107559, 7651.187988], [123.110336, 5616.756348], [123.116852, 292509.5], [123.125992, 6072.564453], [125.132629, 57022.128906], [130.60498, 3516.512695], [132.663971, 3857.340088], [133.101028, 52158.304688], [135.043945, 978102.5625], [135.116699, 432367.875], [136.119705, 5525.700684], [137.132309, 141874.0625], [137.143021, 4554.922363], [139.148148, 8774.0], [147.116638, 94951.078125], [148.12001, 8606.734375], [149.123123, 8978.779297], [149.132339, 504679.375], [149.8647, 3209.863281], [150.135696, 5260.932129], [151.147949, 88302.304688], [151.859085, 3204.633545], [152.060349, 11449.09668], [152.070404, 1055041.625], [152.095795, 4200.980469], [153.054871, 9433.788086], [154.048859, 10811.746094], [154.082947, 4071.873779], [159.115585, 3868.462402], [161.132172, 87056.328125], [162.135254, 7888.844238], [163.133881, 6700.899414], [163.137161, 5503.327637], [163.147858, 314795.625], [163.161926, 7342.616211], [165.163742, 66273.265625], [172.737793, 3544.765625], [175.148026, 63668.480469], [177.163528, 129700.6875], [179.179047, 42877.472656], [189.163635, 111652.4375], [191.179382, 45011.929688], [192.06488, 8823.981445], [193.194962, 61516.964844], [201.163406, 3471.693115], [203.159958, 4770.318359], [203.17923, 142026.4375], [205.194855, 49175.207031], [207.210449, 58310.617188], [217.194809, 96897.6875], [219.21051, 45002.359375], [221.227463, 18632.291016], [231.210861, 35684.574219], [233.227142, 20896.486328], [235.241501, 12704.288086], [243.210876, 4315.51123], [245.225784, 41742.738281], [247.241806, 28546.138672], [249.257462, 7313.443848], [252.264664, 3684.633301], [259.241425, 29365.544922], [261.257355, 59204.1875], [273.256744, 4905.92041], [275.27298, 37421.136719], [287.272736, 11552.612305], [289.288116, 27869.929688], [301.28775, 7852.243652], [315.304199, 9440.266602], [329.321228, 7681.296875], [369.351471, 18561.113281], [370.352081, 17124.431641], [371.366028, 309227.40625], [476.424194, 18968.654297], [522.429565, 1801486.5], [523.430115, 11367.638672], [544.052063, 3973.87207]], "ms2_explained_intensity": 0.7825}, {"metadata": {"COMPOUND_NAME": "Dopamine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9-10,14,21,23-24,27-31,36-38H,6-8,11-13,15-20,22H2,1-5H3/t24-,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427299", "EXTRACTSCAN": "1913", "SCANS": "802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "802", "INCHIAUX": "XGSQLYIPOUWAMV-SACMYWEUSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-067i-2914000000-f363a4acf7ebd8b925f4"}, "peaks": [[55.055038, 18242.257812], [57.070782, 19844.310547], [65.039284, 3896.663818], [66.289932, 2058.483154], [67.054993, 46822.03125], [68.443237, 2059.089355], [69.070587, 41167.070312], [71.08625, 22359.941406], [77.039238, 5268.674316], [79.054787, 59281.882812], [80.062523, 4171.673828], [81.065613, 6471.437988], [81.070473, 144127.828125], [81.074272, 2191.033447], [83.049583, 3004.716797], [83.086113, 48694.425781], [85.065598, 2950.530029], [85.101646, 10456.233398], [85.939499, 2235.35498], [91.054649, 45487.207031], [92.547913, 6346.216797], [92.554192, 18668.216797], [93.070358, 118547.84375], [94.078087, 15337.148438], [95.049667, 13912.861328], [95.085953, 248303.375], [97.065247, 5170.344727], [97.101593, 39221.714844], [103.054626, 8754.163086], [105.07016, 519365.09375], [106.077606, 4342.657227], [107.049377, 61159.25], [107.078392, 3509.511963], [107.085823, 111495.828125], [108.057289, 17376.310547], [108.093819, 9284.56543], [109.064934, 16024.395508], [109.101433, 106288.359375], [111.080513, 6052.34375], [111.116943, 31733.400391], [115.05468, 4108.674805], [117.070038, 33170.074219], [118.078003, 18170.357422], [119.077042, 3060.814453], [119.079033, 1696.821899], [119.085587, 76307.539062], [120.081444, 3516.786621], [120.093323, 5147.558105], [121.064903, 55013.757812], [121.092323, 3440.917969], [121.10128, 111014.421875], [122.073097, 15377.451172], [122.096481, 403753.0], [122.110558, 7372.259277], [123.080551, 37073.949219], [123.116837, 51432.066406], [125.060043, 2627.156494], [125.096283, 3717.249512], [125.13224, 14287.266602], [128.06189, 6258.827148], [129.069855, 32104.273438], [130.077545, 5004.929199], [131.08548, 68935.5625], [132.093063, 4502.546387], [133.064911, 7220.420898], [133.101044, 113030.921875], [134.109116, 7741.53418], [135.080261, 15439.765625], [135.10611, 4680.702637], [135.116669, 137944.25], [136.088104, 66111.882812], [136.124664, 7361.299805], [137.096039, 7589.813477], [137.132523, 19954.865234], [138.091156, 24094.783203], [139.075043, 5790.327637], [139.111954, 3999.424805], [139.148239, 3509.244629], [141.069839, 19237.841797], [142.077744, 12973.544922], [143.085403, 99065.710938], [144.093613, 12453.291016], [145.064514, 6024.461426], [145.101044, 80806.375], [146.108978, 8417.791016], [146.821899, 2675.733643], [147.08017, 21119.130859], [147.116562, 96881.140625], [148.088028, 3922.231445], [148.124649, 2748.665039], [149.095627, 15378.598633], [149.132339, 83227.007812], [151.075348, 4214.528809], [151.111588, 4740.6875], [151.147964, 13390.082031], [153.090424, 4877.375977], [154.026459, 10544.462891], [154.049866, 5895.330566], [155.085266, 26277.435547], [156.093033, 22909.349609], [157.100967, 94980.539062], [158.108826, 60446.828125], [158.121201, 3810.750488], [159.080414, 18274.080078], [159.103363, 4112.20459], [159.116684, 106644.523438], [160.112656, 4008.758545], [160.124527, 10107.724609], [161.095901, 85133.882812], [161.132217, 68505.59375], [161.14534, 4951.643066], [162.103668, 5290.838379], [162.139954, 2786.277588], [163.111572, 13069.349609], [163.147858, 42530.429688], [164.119263, 6276.100586], [165.1633, 16543.007812], [169.100739, 22188.980469], [170.108749, 9357.067383], [171.116394, 48308.390625], [172.124588, 8661.638672], [173.096161, 9482.777344], [173.132217, 42287.554688], [175.111526, 41866.125], [175.14769, 26315.597656], [176.119461, 10626.097656], [177.127686, 16041.12793], [177.163437, 27767.417969], [179.17926, 9586.374023], [183.116486, 31357.890625], [183.130219, 3856.610107], [185.132263, 37362.578125], [186.140488, 3900.267334], [187.111572, 10210.240234], [187.147797, 24390.136719], [189.126785, 12082.271484], [189.163635, 19537.275391], [191.142487, 4253.516113], [191.179199, 20902.839844], [192.064713, 2866.098877], [193.121902, 3399.235352], [193.194595, 18090.369141], [197.132462, 30747.525391], [198.140701, 4334.38916], [199.148087, 30998.089844], [200.156677, 3756.109131], [201.127106, 11439.428711], [201.163483, 34283.265625], [203.143311, 7786.45752], [203.179718, 11392.774414], [205.19458, 12829.744141], [206.203659, 8038.425293], [207.210373, 11016.519531], [211.147797, 68731.070312], [212.156204, 8188.848633], [213.163666, 21125.955078], [215.143082, 16168.47168], [215.179153, 18960.675781], [216.15062, 2873.697998], [217.069565, 2646.631348], [217.15744, 6124.716309], [217.195175, 9960.78418], [219.210373, 18970.146484], [225.16301, 15189.02832], [226.171387, 4898.55127], [227.179611, 17472.513672], [229.158142, 42033.464844], [229.192963, 15688.27832], [230.167511, 3333.715332], [231.173904, 5696.831543], [231.210556, 9677.061523], [233.226059, 10468.613281], [239.179565, 13850.189453], [241.195358, 4415.143555], [242.302216, 2750.245117], [243.173645, 14302.283203], [243.210693, 16202.663086], [244.180893, 3651.415039], [245.190033, 3855.976562], [245.225876, 22517.347656], [245.653961, 2694.542969], [246.233856, 8868.62207], [247.241577, 86372.6875], [253.194901, 41480.671875], [255.210129, 4656.779297], [257.189545, 7956.867676], [257.225769, 4685.092773], [259.241882, 11106.956055], [261.256531, 13947.773438], [262.263916, 3176.200439], [269.226715, 3373.275391], [271.205475, 38581.285156], [271.238434, 6437.146973], [273.256989, 12600.400391], [275.27182, 5494.705566], [281.226105, 10302.274414], [283.242615, 3937.216064], [285.256378, 4189.779785], [287.237854, 2533.258545], [287.273163, 7004.513672], [289.251587, 4773.269531], [289.28656, 4562.052734], [295.242401, 4601.51123], [299.235657, 10494.116211], [299.26886, 3692.085449], [303.267242, 4582.978516], [312.281769, 4751.342773], [313.287628, 20775.878906], [317.28363, 3312.126465], [324.281158, 5089.99707], [325.287994, 6790.219727], [339.303192, 6342.651367], [341.283081, 3405.052979], [341.319153, 12747.019531], [351.302979, 44281.640625], [355.296997, 29954.171875], [355.335297, 6397.356445], [356.241699, 3915.37085], [356.306396, 201861.578125], [356.341705, 10308.810547], [365.319519, 18546.664062], [366.327332, 188899.40625], [367.333923, 14690.592773], [369.314117, 686128.625], [369.349335, 30297.373047], [383.328674, 10115.417969], [384.337677, 488452.34375], [486.408051, 4040.97998], [504.418945, 9742.616211], [522.357849, 19836.271484], [522.436218, 23419.988281]], "ms2_explained_intensity": 0.958}, {"metadata": {"COMPOUND_NAME": "Dopamine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9-10,14,21,23-24,27-31,36-38H,6-8,11-13,15-20,22H2,1-5H3/t24-,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427300", "EXTRACTSCAN": "1914", "SCANS": "803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "803", "INCHIAUX": "XGSQLYIPOUWAMV-SACMYWEUSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0fe1-3900020000-95e9b306118b9a18d240"}, "peaks": [[51.02401, 3161.652832], [53.039509, 3330.302979], [55.055019, 51711.996094], [57.07069, 35476.667969], [58.044579, 8207.788086], [58.047668, 76717.015625], [59.60437, 2933.008301], [65.039398, 3163.51001], [67.051582, 6526.242188], [67.054993, 98552.46875], [69.070602, 87641.1875], [71.08622, 50500.171875], [77.039223, 6651.734375], [79.050163, 6468.084961], [79.054832, 141739.0], [81.070473, 339987.21875], [81.074188, 4726.101074], [81.075623, 5203.37793], [83.086098, 173773.4375], [83.091133, 6966.720703], [85.101761, 27351.787109], [91.054626, 19779.335938], [92.552208, 36328.679688], [93.06443, 6583.307617], [93.070312, 133418.484375], [95.049606, 23014.630859], [95.085953, 508508.0625], [97.096764, 3604.474609], [97.10157, 110022.90625], [97.107841, 5022.445801], [105.070053, 33874.902344], [106.058113, 8261.302734], [106.065407, 207990.9375], [106.072739, 5339.931152], [107.049423, 221688.140625], [107.056839, 7576.044434], [107.078293, 7111.199219], [107.08577, 197790.8125], [109.101402, 409053.78125], [111.117073, 88087.921875], [111.123947, 2003.98584], [119.085403, 31316.058594], [121.092239, 6731.20752], [121.101273, 233778.1875], [121.110268, 3821.294922], [123.107689, 6693.990723], [123.110298, 4265.923828], [123.116859, 197490.1875], [123.126068, 5655.449707], [125.124969, 4066.287842], [125.13266, 34540.570312], [129.882324, 3421.558838], [130.604324, 3896.530273], [133.101013, 39419.175781], [135.022766, 11030.907227], [135.04393, 1347280.0], [135.116699, 317737.96875], [137.132324, 97936.695312], [139.14769, 9787.066406], [147.116547, 75985.179688], [149.123199, 6715.150391], [149.132339, 349827.96875], [151.147873, 62920.585938], [152.045395, 8112.432617], [152.060486, 12995.066406], [152.070404, 1119180.625], [153.054596, 9670.928711], [154.049164, 6293.17041], [157.947906, 3361.339355], [159.117188, 5374.768066], [161.132217, 51977.945312], [163.133743, 6433.019531], [163.136871, 4022.331299], [163.147858, 229766.96875], [163.162094, 6735.215332], [164.998795, 3246.642822], [165.163498, 36511.300781], [175.147858, 46696.925781], [177.163544, 95887.132812], [179.179413, 41007.339844], [187.148972, 3620.039062], [189.16362, 78194.296875], [191.178802, 37519.75], [192.065155, 6151.404297], [193.195312, 39262.492188], [201.164978, 4139.396484], [203.179153, 99213.804688], [205.194565, 36785.105469], [207.210678, 45050.386719], [217.194672, 60525.332031], [219.209869, 26530.009766], [221.226654, 9718.637695], [231.210266, 30557.976562], [233.226044, 10195.425781], [235.24234, 5501.617676], [245.226028, 34459.234375], [247.241241, 18174.728516], [249.257751, 5001.279785], [259.241821, 23437.484375], [261.256989, 48211.664062], [273.257172, 9884.293945], [275.272797, 33271.023438], [287.273529, 7587.001465], [289.288177, 19725.417969], [301.287994, 6529.933594], [315.303162, 10435.907227], [329.321991, 8241.908203], [369.3526, 19383.878906], [371.366211, 224454.171875], [461.161926, 3486.450439], [476.426544, 7708.71582], [522.429688, 1403025.5]], "ms2_explained_intensity": 0.8021}, {"metadata": {"COMPOUND_NAME": "homoarginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.478000", "EXACTMASS": "556.472", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H60N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38-32(36)37-20-7-6-11-30(35)31(39)40/h12,22-23,25-30H,6-11,13-21,35H2,1-5H3,(H,39,40)(H3,36,37,38)/t23-,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427301", "EXTRACTSCAN": "1915", "SCANS": "804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "804", "INCHIAUX": "WVAVALUNXSTAKR-QBSOAZIYSA-N", "FORMULA": "C34H60N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-3900060000-9dff12da14dd84782571"}, "peaks": [[53.91497, 2456.828857], [55.0065, 2949.703369], [55.055031, 20118.693359], [56.050308, 3686.811523], [57.053959, 5121.92334], [57.070789, 24870.275391], [57.073158, 5355.799316], [60.05648, 23863.566406], [61.93832, 20546.755859], [61.941841, 186258.375], [65.038986, 2980.50708], [67.054977, 59830.160156], [68.377121, 2962.271973], [69.06736, 4221.626465], [69.070641, 56184.058594], [70.065788, 6608.655273], [71.086227, 21684.796875], [72.218277, 2833.706787], [76.160828, 2938.958008], [76.584862, 3324.36499], [79.05072, 4357.90625], [79.054863, 45207.488281], [81.06562, 7927.492188], [81.070473, 210116.9375], [82.065742, 6216.727539], [83.081581, 3212.790527], [83.086082, 50969.011719], [84.081329, 423438.40625], [84.085907, 6840.228027], [85.065331, 46778.261719], [85.101517, 5183.969727], [86.060753, 17078.875], [86.091827, 5705.669434], [86.096939, 94220.34375], [87.514526, 3617.227783], [88.076103, 5267.038086], [90.734291, 3000.241455], [91.05468, 45422.9375], [92.174431, 3614.74585], [92.553253, 20362.222656], [93.064453, 4890.750488], [93.070358, 122272.078125], [95.049271, 6270.930176], [95.07991, 7103.385254], [95.085983, 231944.40625], [95.091087, 2399.326904], [95.092468, 3770.516357], [97.076088, 4847.049316], [97.101486, 37162.832031], [98.096931, 4736.067383], [99.092056, 7736.20752], [101.094673, 4329.32666], [102.091553, 18285.921875], [105.070183, 107860.796875], [107.085823, 105368.179688], [109.076317, 7278.207031], [109.10144, 211717.234375], [109.10817, 3779.603271], [111.091988, 23516.476562], [111.117081, 31042.902344], [112.075867, 45416.0], [114.091423, 3072.262451], [117.070213, 9803.804688], [119.085648, 94722.851562], [120.907288, 3136.052979], [121.101227, 114680.671875], [123.116867, 84130.960938], [124.086746, 4089.609863], [124.112213, 61951.773438], [125.132263, 12049.820312], [126.102592, 134481.203125], [126.111771, 7280.712402], [127.086594, 11866.760742], [128.118195, 177611.796875], [129.10199, 18778.074219], [130.086197, 109295.984375], [131.085556, 27450.638672], [133.101105, 120132.875], [135.116714, 154261.15625], [135.124832, 2308.756592], [136.086517, 21220.980469], [137.07077, 6525.335449], [137.132294, 34134.4375], [139.366364, 7881.608887], [144.113007, 1169979.875], [145.100861, 44251.0625], [145.144562, 50271.089844], [147.116684, 280819.25], [149.119888, 3546.344482], [149.132278, 122657.414062], [151.147263, 18317.058594], [154.097488, 45274.65625], [155.081192, 10713.792969], [159.11676, 50374.375], [161.132294, 236337.609375], [161.142899, 3725.424316], [163.147964, 37189.289062], [165.163544, 17287.759766], [166.133652, 6958.436523], [167.117752, 5754.606934], [168.101562, 6424.576172], [172.107773, 173695.359375], [173.132797, 27417.240234], [173.227859, 3367.799805], [175.147949, 89301.429688], [177.163071, 18434.763672], [179.179306, 9781.537109], [183.160492, 17348.789062], [187.147903, 33113.679688], [188.127548, 4703.114258], [189.134369, 697836.625], [189.163055, 36012.011719], [191.179718, 8386.235352], [193.194885, 13939.295898], [201.163605, 38332.898438], [203.179382, 29971.052734], [205.194809, 13344.318359], [207.210587, 8248.301758], [215.179138, 48866.730469], [217.194824, 16716.279297], [219.210312, 14964.325195], [221.225891, 4916.171387], [229.195297, 21028.322266], [231.210648, 5174.922852], [233.22496, 15558.202148], [243.209717, 32702.117188], [245.224869, 5794.853027], [247.242432, 15702.833008], [257.226044, 19612.378906], [259.240967, 21145.8125], [261.258331, 8051.396484], [273.257019, 15682.662109], [287.271942, 17152.734375], [313.287994, 4939.20752], [369.350647, 145251.65625], [369.397827, 6322.969727], [386.377319, 4389.195801], [454.440216, 31127.896484], [470.401611, 4623.20459], [496.462219, 8473.458984], [497.445953, 10295.939453], [498.428345, 8164.194824], [512.457947, 9447.597656], [513.488464, 94804.453125], [521.456421, 5782.050781], [540.451843, 18791.0625], [557.297546, 19297.248047], [557.477722, 3300512.75], [557.616882, 20007.986328], [557.656799, 21116.421875]], "ms2_explained_intensity": 0.6476}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "559.461000", "EXACTMASS": "558.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c2c1", "INCHI": "InChI=1S/C38H58N2O/c1-25(2)8-7-9-26(3)33-13-14-34-31-12-10-28-22-29(16-19-37(28,4)35(31)17-20-38(33,34)5)39-21-18-27-24-40-36-15-11-30(41-6)23-32(27)36/h10-11,15,23-26,29,31,33-35,39-40H,7-9,12-14,16-22H2,1-6H3/t26-,29?,31+,33-,34+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427302", "EXTRACTSCAN": "1916", "SCANS": "805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "805", "FORMULA": "C38H58N2O", "INCHIAUX": "YJCJLQHRKQTCCA-DVYNUEGASA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][#Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1]", "SPLASH": "splash10-05fr-1901020000-4e3f82163ec7db22744a"}, "peaks": [[55.055031, 24587.837891], [57.070469, 22712.785156], [60.835258, 4178.249512], [62.15876, 20276.138672], [62.162231, 172325.046875], [67.055008, 48081.238281], [68.050209, 45817.371094], [69.067352, 6322.681152], [69.070602, 86731.890625], [70.065849, 94210.039062], [71.086197, 24429.884766], [71.263603, 4504.794922], [79.054871, 47031.390625], [80.050049, 7999.623535], [81.065613, 8819.103516], [81.070442, 185173.1875], [82.065437, 9614.467773], [83.086113, 62510.035156], [84.081093, 8941.705078], [85.101501, 6177.646973], [91.054626, 43051.835938], [92.551933, 31179.050781], [93.070396, 117448.695312], [95.049347, 11036.141602], [95.085953, 226353.609375], [95.0923, 5623.055176], [96.080933, 12528.546875], [97.101372, 33995.472656], [105.070168, 134592.390625], [106.065331, 14380.485352], [107.08577, 148068.875], [108.081543, 6162.943359], [109.101418, 163109.203125], [110.096657, 65723.671875], [111.116997, 40268.613281], [115.054207, 18842.15625], [117.056923, 7052.125977], [117.069893, 45765.09375], [118.065208, 9350.200195], [119.08564, 121780.320312], [121.101288, 102523.148438], [122.096169, 8962.821289], [123.116837, 87711.359375], [124.112358, 9560.057617], [125.1325, 12399.432617], [129.069641, 5203.334961], [130.064575, 24788.076172], [131.072662, 111065.109375], [131.085251, 58997.867188], [132.05661, 13760.922852], [133.052094, 8899.048828], [133.101013, 177745.828125], [135.106277, 7045.57959], [135.116684, 191603.609375], [135.125259, 4354.161621], [136.111343, 10687.929688], [137.132492, 35300.101562], [139.861633, 8489.09375], [142.065048, 37374.992188], [143.072891, 205244.109375], [143.083954, 14415.271484], [144.08075, 58829.585938], [144.091431, 9248.104492], [145.101028, 86117.507812], [146.096268, 12151.211914], [147.067917, 16848.578125], [147.080093, 23328.769531], [147.116638, 193767.09375], [147.12854, 7603.072266], [148.075455, 105576.867188], [148.52359, 6358.131348], [149.132202, 86452.140625], [151.14772, 17116.412109], [157.100922, 22728.955078], [158.059952, 14075.147461], [159.067673, 751620.125], [159.116608, 112189.765625], [160.075439, 23074.480469], [161.118851, 10643.155273], [161.132233, 236084.859375], [162.091125, 148207.71875], [163.147919, 40210.765625], [165.162994, 10741.242188], [171.115982, 18231.660156], [172.075577, 7752.132324], [173.083588, 8921.918945], [173.132126, 68834.242188], [174.059525, 43125.316406], [174.066849, 22312.347656], [174.091125, 6407391.0], [174.122421, 43653.9375], [174.139816, 8794.859375], [174.151108, 5802.469727], [175.147873, 83736.789062], [177.163559, 21484.439453], [178.158813, 13290.988281], [179.179199, 8704.663086], [185.083939, 6861.359863], [185.131973, 18250.689453], [186.090988, 26991.998047], [187.147675, 60663.855469], [189.102036, 123198.34375], [189.163589, 32193.109375], [190.15834, 10942.441406], [191.116898, 26858.298828], [191.179886, 11221.84082], [192.174423, 22619.238281], [193.195175, 30340.699219], [199.148529, 27650.789062], [200.106537, 129048.65625], [201.163467, 42950.390625], [203.178299, 27445.707031], [204.174652, 12494.271484], [205.194992, 15714.036133], [207.210587, 14641.267578], [212.106506, 16416.722656], [213.163239, 18868.105469], [213.806946, 5808.123535], [215.178955, 56658.25], [217.194763, 17347.095703], [219.210373, 29759.296875], [224.424911, 4962.813477], [227.178375, 19874.632812], [229.133286, 119105.132812], [229.195251, 24500.40625], [230.190491, 10758.833984], [231.210449, 6850.146973], [233.22612, 23563.615234], [241.193939, 17746.914062], [243.210358, 25467.416016], [245.225601, 10379.794922], [246.222336, 6048.416504], [247.241104, 16782.308594], [255.210205, 10213.361328], [257.225647, 20396.800781], [259.242188, 17599.363281], [273.256805, 8973.691406], [285.255676, 9696.527344], [286.253265, 6797.570801], [287.271301, 10631.015625], [299.270782, 6702.678711], [301.287872, 7689.124023], [313.289398, 8811.37207], [325.288208, 23428.089844], [327.30246, 8937.418945], [341.319092, 71606.820312], [367.334839, 89629.15625], [369.350555, 112660.445312], [370.346008, 14257.52832], [386.377319, 100768.578125], [398.377197, 1756843.375], [559.460876, 3113056.25], [559.638794, 23411.201172], [560.457703, 7443.594238]], "ms2_explained_intensity": 0.7895}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "559.461000", "EXACTMASS": "558.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c2c1", "INCHI": "InChI=1S/C38H58N2O/c1-25(2)8-7-9-26(3)33-13-14-34-31-12-10-28-22-29(16-19-37(28,4)35(31)17-20-38(33,34)5)39-21-18-27-24-40-36-15-11-30(41-6)23-32(27)36/h10-11,15,23-26,29,31,33-35,39-40H,7-9,12-14,16-22H2,1-6H3/t26-,29?,31+,33-,34+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427303", "EXTRACTSCAN": "1917", "SCANS": "806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "806", "FORMULA": "C38H58N2O", "INCHIAUX": "YJCJLQHRKQTCCA-DVYNUEGASA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][#Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1]", "SPLASH": "splash10-00di-3910000000-22922244fd9e1409cab1"}, "peaks": [[50.5327, 7719.536133], [51.701988, 9042.994141], [53.011929, 8104.133301], [53.03936, 33762.515625], [55.055019, 90701.585938], [57.03706, 8049.782227], [57.068619, 8019.173828], [57.070751, 98230.15625], [60.27039, 14231.804688], [62.159599, 9899.009766], [62.16235, 33414.546875], [64.477966, 8605.197266], [65.039543, 11979.958008], [67.054962, 240748.5], [67.058487, 12238.02832], [69.070587, 245732.59375], [71.086273, 126782.179688], [77.039352, 17262.609375], [79.050163, 17214.302734], [79.054817, 384683.65625], [79.058388, 6127.15332], [81.057762, 13497.474609], [81.060593, 26198.339844], [81.070457, 4836126.0], [81.074097, 89151.484375], [81.078018, 32200.21875], [81.080399, 35631.78125], [83.086052, 286028.1875], [85.101601, 90778.179688], [91.054611, 267459.84375], [92.550789, 99674.554688], [93.07032, 623910.9375], [95.049553, 55516.304688], [95.085907, 974752.75], [97.101517, 274881.4375], [105.070129, 461194.96875], [107.078377, 17589.496094], [107.085747, 642967.875], [109.093567, 14979.800781], [109.101357, 754289.625], [109.109047, 23516.492188], [111.117012, 227742.640625], [115.05426, 23823.976562], [117.070084, 45374.394531], [119.085571, 450340.78125], [121.101242, 501218.46875], [123.116837, 446837.21875], [125.132553, 111772.296875], [130.065506, 34157.496094], [131.073135, 77510.0], [131.085144, 91883.671875], [133.100998, 558179.6875], [133.11113, 23763.169922], [135.116638, 734892.6875], [137.132248, 183432.875], [139.147339, 22371.447266], [142.065033, 20548.189453], [143.072754, 171005.328125], [143.084595, 17575.017578], [144.080505, 59028.707031], [145.100891, 174794.828125], [147.069016, 16380.52832], [147.080551, 25652.160156], [147.107574, 20366.066406], [147.116562, 1146300.0], [148.075623, 44476.402344], [149.119965, 11793.419922], [149.123383, 10830.333008], [149.132309, 577552.375], [149.144592, 20732.359375], [151.147858, 148703.671875], [159.054108, 20887.425781], [159.058136, 11965.042969], [159.067581, 640343.5625], [159.081146, 12458.360352], [159.11647, 158507.1875], [160.075714, 23227.791016], [161.121277, 14594.741211], [161.132202, 936208.4375], [162.090927, 126297.804688], [163.147903, 261967.390625], [163.161652, 11868.558594], [165.163483, 137708.671875], [171.117233, 13012.915039], [173.083618, 14609.696289], [173.131943, 131567.96875], [174.060135, 79649.84375], [174.067017, 83781.710938], [174.079071, 160719.859375], [174.091064, 11493710.0], [174.122955, 62901.027344], [175.135056, 11889.332031], [175.147827, 634726.75], [177.163406, 108814.59375], [179.179184, 151074.15625], [187.147888, 200221.203125], [188.106369, 16601.716797], [189.102081, 20295.546875], [189.163498, 445299.9375], [191.117538, 1216106.625], [191.178528, 83741.015625], [193.194778, 141835.8125], [199.148209, 16808.480469], [201.163391, 277491.84375], [202.867569, 11928.228516], [203.11702, 21523.378906], [203.178986, 340170.6875], [205.19458, 119130.132812], [207.210297, 92078.25], [215.178955, 323345.53125], [217.194641, 165423.390625], [217.21431, 13710.913086], [219.210327, 157548.46875], [221.226257, 30019.279297], [229.194443, 288132.875], [231.210617, 37014.886719], [233.225769, 200759.375], [235.242371, 40114.269531], [241.194351, 26611.1875], [243.210251, 497706.59375], [245.225677, 63645.625], [247.241577, 107325.109375], [255.584534, 10895.595703], [257.225586, 223290.78125], [259.199921, 11350.727539], [259.241394, 223783.234375], [261.257599, 72112.992188], [271.241608, 42991.394531], [273.256897, 179594.90625], [275.273041, 29061.140625], [285.257477, 45237.84375], [287.24115, 7957.712402], [287.272644, 250127.28125], [299.273193, 46922.890625], [301.288635, 143316.015625], [303.304352, 25619.119141], [313.288635, 70139.890625], [369.350586, 2399337.25], [369.447357, 14865.985352], [398.377808, 122234.101562], [470.93924, 10528.455078], [542.434509, 236436.3125], [559.460938, 624830.125]], "ms2_explained_intensity": 0.9434}, {"metadata": {"COMPOUND_NAME": "Tryptamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "531.466000", "EXACTMASS": "530.46", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H58N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-12,24-26,28-29,31-34,38-39H,8-10,13-23H2,1-5H3/t26-,28?,29?,31+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427304", "EXTRACTSCAN": "1918", "SCANS": "807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "807", "FORMULA": "C37H58N2", "INCHIAUX": "BFJLXZPQYDJPPT-DUXVFZSCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000x-1900130000-340903d88219fc41fbac"}, "peaks": [[53.0396, 13470.645508], [53.91293, 12765.329102], [55.055069, 102588.117188], [57.070789, 105921.765625], [59.0485, 56066.726562], [59.051701, 498957.71875], [61.434132, 14397.986328], [65.331993, 14166.849609], [67.051941, 18149.148438], [67.054916, 178989.765625], [69.070518, 217572.078125], [69.753777, 13268.508789], [70.065727, 37391.359375], [71.086197, 132365.0], [77.039337, 16068.297852], [79.054749, 115244.21875], [81.065536, 31468.318359], [81.070473, 891071.6875], [83.086052, 474875.96875], [84.174629, 14619.537109], [84.82711, 14331.28125], [85.101639, 94950.898438], [91.054626, 55926.582031], [92.551514, 150754.65625], [93.070343, 265920.125], [95.08593, 1371288.875], [95.091072, 24268.712891], [97.101547, 268400.15625], [105.070038, 85649.453125], [107.078377, 22124.65625], [107.085739, 476149.71875], [107.091377, 9329.325195], [109.101387, 950210.5], [109.109192, 30807.058594], [111.11689, 250348.234375], [115.054626, 50286.84375], [117.057297, 34948.539062], [117.069923, 337576.53125], [118.065033, 171850.796875], [119.085609, 56093.6875], [121.092133, 26372.201172], [121.101196, 666627.375], [121.108437, 11958.107422], [121.110313, 20238.675781], [123.116867, 540558.4375], [125.132477, 142508.796875], [128.062057, 18338.648438], [132.080505, 251681.84375], [133.100815, 112591.195312], [135.116653, 887275.125], [137.122559, 27389.804688], [137.132233, 287709.40625], [139.148193, 36013.644531], [143.073029, 239076.28125], [144.050323, 41291.121094], [144.057007, 108107.210938], [144.061798, 111837.09375], [144.080582, 17799776.0], [144.099442, 78479.203125], [144.104156, 140219.328125], [144.110886, 42566.84375], [145.064636, 105623.3125], [145.102188, 15875.905273], [147.116592, 185550.140625], [149.132294, 999336.9375], [149.144806, 28522.884766], [151.148041, 172495.4375], [155.060333, 63767.964844], [158.096741, 16395.017578], [159.091736, 24200.011719], [161.107315, 173955.5], [161.131989, 233521.640625], [163.147781, 668473.5625], [163.16188, 20439.347656], [165.163513, 147354.9375], [175.147827, 113382.453125], [177.163269, 272739.5], [178.077332, 18151.806641], [179.178619, 94822.820312], [187.148331, 16477.943359], [189.163498, 238615.34375], [189.957306, 16287.299805], [191.17894, 99242.945312], [193.19487, 136206.125], [201.164017, 22238.660156], [203.179306, 336238.28125], [205.194748, 118319.460938], [207.209991, 139172.140625], [215.179703, 16778.947266], [217.194748, 169644.78125], [219.2108, 92853.625], [221.226364, 43840.066406], [231.210541, 102297.1875], [233.224792, 40884.464844], [235.24144, 20546.025391], [243.211914, 25802.271484], [245.225769, 108658.335938], [247.241791, 60474.882812], [259.242371, 44031.101562], [261.257141, 145482.5625], [273.2565, 27497.560547], [275.272797, 95120.59375], [289.288666, 56543.179688], [301.288177, 20235.246094], [315.305176, 30379.96875], [329.319641, 26836.611328], [369.35025, 57675.355469], [371.36615, 663144.75], [379.57666, 15384.269531], [388.394104, 53286.78125], [400.285339, 33162.425781], [400.392822, 5938547.5], [400.499176, 34509.265625], [414.407562, 20480.873047], [479.778015, 15979.001953], [514.437561, 149069.453125], [531.465881, 9140839.0], [531.631226, 74172.570312]], "ms2_explained_intensity": 0.7771}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.455000", "EXACTMASS": "491.449", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-13,25-26,28-33,36H,9-11,14-24H2,1-5H3/t26-,28?,29?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427305", "EXTRACTSCAN": "1919", "SCANS": "808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "808", "FORMULA": "C35H57N", "INCHIAUX": "ZRNIVJXDKKKPFC-ZELPHVORSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-052f-3900600000-bd777525e5e80d33c608"}, "peaks": [[52.954201, 56092.34375], [54.714298, 440532.8125], [54.717239, 3174006.25], [55.05267, 98927.164062], [55.055092, 1098387.25], [57.070721, 864166.8125], [59.879749, 57510.753906], [62.103859, 51709.539062], [65.039421, 75160.429688], [67.051567, 119925.796875], [67.054977, 1862834.375], [69.070618, 1735270.625], [71.086273, 850167.75], [77.03936, 161897.5625], [79.054802, 1275282.125], [80.441963, 72203.765625], [81.070473, 6541512.5], [81.074226, 122385.242188], [81.691383, 63281.71875], [82.073868, 215399.5], [83.08609, 3775180.75], [83.09124, 124810.859375], [85.101669, 320477.03125], [91.054657, 389622.03125], [92.552238, 439527.3125], [93.06443, 143896.0], [93.070343, 2430680.5], [95.04969, 156911.21875], [95.085953, 9825067.0], [95.526093, 64564.851562], [97.10157, 1953081.875], [103.054573, 257228.34375], [105.070183, 28744602.0], [107.078163, 135477.578125], [107.08577, 3537345.0], [109.093697, 157551.46875], [109.101418, 7356952.5], [111.117119, 1226091.5], [119.085693, 537020.3125], [120.081032, 239228.34375], [121.092453, 157987.953125], [121.10125, 4179252.75], [122.096481, 13139969.0], [123.099091, 78477.0], [123.117012, 2975194.75], [123.126137, 99236.90625], [125.132553, 401656.0625], [133.101196, 670627.5], [135.116684, 5231905.0], [137.132324, 1395892.125], [139.148178, 123577.726562], [147.116516, 1226278.375], [149.122849, 108290.945312], [149.132339, 5381096.0], [149.144562, 149930.40625], [151.148117, 730268.1875], [161.131973, 694708.625], [162.136932, 90598.414062], [163.13736, 55227.382812], [163.147842, 3251933.25], [165.163589, 608470.5], [171.044815, 67128.9375], [175.147751, 728706.3125], [177.163605, 1336316.5], [177.177292, 121107.625], [179.179153, 408368.4375], [187.147781, 65826.25], [189.163467, 1041142.625], [191.179138, 349408.78125], [193.194778, 593841.0625], [203.179092, 1338423.625], [205.19519, 289593.40625], [207.21051, 575122.125], [217.194885, 844086.3125], [219.209915, 339168.21875], [231.211075, 321225.5], [233.226242, 192033.3125], [236.596069, 70894.992188], [245.225662, 338789.21875], [247.24205, 232859.0625], [259.240875, 158147.5], [261.257782, 483415.3125], [275.272644, 398789.96875], [287.273804, 102786.570312], [289.288239, 172715.21875], [301.288666, 74507.773438], [315.304382, 97466.789062], [329.320099, 94209.96875], [356.887207, 93097.75], [370.354919, 149062.59375], [371.365509, 1628089.375], [433.022644, 76745.671875], [446.477509, 78176.195312], [455.437225, 60339.75], [492.263672, 130443.921875], [492.307098, 437712.78125], [492.33667, 392089.96875], [492.455261, 60524916.0], [492.574982, 300319.9375], [492.604034, 440970.375]], "ms2_explained_intensity": 0.6134}, {"metadata": {"COMPOUND_NAME": "homoarginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.478000", "EXACTMASS": "556.472", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H60N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38-30(31(39)40)11-6-7-20-37-32(35)36/h12,22-23,25-30,38H,6-11,13-21H2,1-5H3,(H,39,40)(H4,35,36,37)/t23-,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427306", "EXTRACTSCAN": "1920", "SCANS": "809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "809", "INCHIAUX": "GDJKTVVTTIJNOZ-QBSOAZIYSA-N", "FORMULA": "C34H60N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-3900060000-9dff12da14dd84782571"}, "peaks": [[53.91497, 2456.828857], [55.0065, 2949.703369], [55.055031, 20118.693359], [56.050308, 3686.811523], [57.053959, 5121.92334], [57.070789, 24870.275391], [57.073158, 5355.799316], [60.05648, 23863.566406], [61.93832, 20546.755859], [61.941841, 186258.375], [65.038986, 2980.50708], [67.054977, 59830.160156], [68.377121, 2962.271973], [69.06736, 4221.626465], [69.070641, 56184.058594], [70.065788, 6608.655273], [71.086227, 21684.796875], [72.218277, 2833.706787], [76.160828, 2938.958008], [76.584862, 3324.36499], [79.05072, 4357.90625], [79.054863, 45207.488281], [81.06562, 7927.492188], [81.070473, 210116.9375], [82.065742, 6216.727539], [83.081581, 3212.790527], [83.086082, 50969.011719], [84.081329, 423438.40625], [84.085907, 6840.228027], [85.065331, 46778.261719], [85.101517, 5183.969727], [86.060753, 17078.875], [86.091827, 5705.669434], [86.096939, 94220.34375], [87.514526, 3617.227783], [88.076103, 5267.038086], [90.734291, 3000.241455], [91.05468, 45422.9375], [92.174431, 3614.74585], [92.553253, 20362.222656], [93.064453, 4890.750488], [93.070358, 122272.078125], [95.049271, 6270.930176], [95.07991, 7103.385254], [95.085983, 231944.40625], [95.091087, 2399.326904], [95.092468, 3770.516357], [97.076088, 4847.049316], [97.101486, 37162.832031], [98.096931, 4736.067383], [99.092056, 7736.20752], [101.094673, 4329.32666], [102.091553, 18285.921875], [105.070183, 107860.796875], [107.085823, 105368.179688], [109.076317, 7278.207031], [109.10144, 211717.234375], [109.10817, 3779.603271], [111.091988, 23516.476562], [111.117081, 31042.902344], [112.075867, 45416.0], [114.091423, 3072.262451], [117.070213, 9803.804688], [119.085648, 94722.851562], [120.907288, 3136.052979], [121.101227, 114680.671875], [123.116867, 84130.960938], [124.086746, 4089.609863], [124.112213, 61951.773438], [125.132263, 12049.820312], [126.102592, 134481.203125], [126.111771, 7280.712402], [127.086594, 11866.760742], [128.118195, 177611.796875], [129.10199, 18778.074219], [130.086197, 109295.984375], [131.085556, 27450.638672], [133.101105, 120132.875], [135.116714, 154261.15625], [135.124832, 2308.756592], [136.086517, 21220.980469], [137.07077, 6525.335449], [137.132294, 34134.4375], [139.366364, 7881.608887], [144.113007, 1169979.875], [145.100861, 44251.0625], [145.144562, 50271.089844], [147.116684, 280819.25], [149.119888, 3546.344482], [149.132278, 122657.414062], [151.147263, 18317.058594], [154.097488, 45274.65625], [155.081192, 10713.792969], [159.11676, 50374.375], [161.132294, 236337.609375], [161.142899, 3725.424316], [163.147964, 37189.289062], [165.163544, 17287.759766], [166.133652, 6958.436523], [167.117752, 5754.606934], [168.101562, 6424.576172], [172.107773, 173695.359375], [173.132797, 27417.240234], [173.227859, 3367.799805], [175.147949, 89301.429688], [177.163071, 18434.763672], [179.179306, 9781.537109], [183.160492, 17348.789062], [187.147903, 33113.679688], [188.127548, 4703.114258], [189.134369, 697836.625], [189.163055, 36012.011719], [191.179718, 8386.235352], [193.194885, 13939.295898], [201.163605, 38332.898438], [203.179382, 29971.052734], [205.194809, 13344.318359], [207.210587, 8248.301758], [215.179138, 48866.730469], [217.194824, 16716.279297], [219.210312, 14964.325195], [221.225891, 4916.171387], [229.195297, 21028.322266], [231.210648, 5174.922852], [233.22496, 15558.202148], [243.209717, 32702.117188], [245.224869, 5794.853027], [247.242432, 15702.833008], [257.226044, 19612.378906], [259.240967, 21145.8125], [261.258331, 8051.396484], [273.257019, 15682.662109], [287.271942, 17152.734375], [313.287994, 4939.20752], [369.350647, 145251.65625], [369.397827, 6322.969727], [386.377319, 4389.195801], [454.440216, 31127.896484], [470.401611, 4623.20459], [496.462219, 8473.458984], [497.445953, 10295.939453], [498.428345, 8164.194824], [512.457947, 9447.597656], [513.488464, 94804.453125], [521.456421, 5782.050781], [540.451843, 18791.0625], [557.297546, 19297.248047], [557.477722, 3300512.75], [557.616882, 20007.986328], [557.656799, 21116.421875]], "ms2_explained_intensity": 0.6476}, {"metadata": {"COMPOUND_NAME": "O-succinyl homoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.440000", "EXACTMASS": "589.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H59NO6/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(15-18-34(24,4)29(26)16-19-35(27,28)5)36-30(33(40)41)17-20-42-32(39)14-13-31(37)38/h22-30,36H,6-21H2,1-5H3,(H,37,38)(H,40,41)/t23-,24?,25?,26+,27-,28+,29+,30+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427307", "EXTRACTSCAN": "1921", "SCANS": "810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "810", "FORMULA": "C35H59NO6", "INCHIAUX": "CEPJPOGTFLMJSO-YPRRABTQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-006x-5920040000-ffd06fd8c48d6c316908"}, "peaks": [[55.055031, 7852.325195], [55.714142, 1793.910034], [56.05019, 5349.530273], [56.50198, 1518.832153], [57.070499, 4563.132324], [58.27243, 1793.679932], [65.600769, 4762.992188], [65.604446, 14747.901367], [67.054901, 13911.345703], [68.806137, 1841.714111], [69.070663, 15638.765625], [71.086082, 6664.809082], [74.024261, 2815.733887], [74.06073, 11304.34375], [79.054863, 4596.032227], [81.070427, 57349.191406], [83.086113, 24284.037109], [85.101448, 3089.5896], [88.886063, 2468.938477], [91.054802, 2086.227539], [92.552597, 22208.535156], [93.070396, 16241.598633], [95.085953, 70305.75], [97.101593, 13743.594727], [97.968826, 1800.165039], [101.023483, 2479.681885], [102.055298, 41876.042969], [104.070587, 2264.085449], [105.070183, 2877.131836], [107.085777, 29913.744141], [109.101402, 56249.339844], [109.109077, 2581.960938], [111.117233, 11975.492188], [119.085617, 4739.382812], [120.065651, 23845.8125], [121.101196, 32689.859375], [121.109383, 2600.251465], [123.116898, 29948.490234], [124.195847, 2257.90332], [125.132988, 6911.249023], [133.100632, 4052.493408], [135.116699, 37751.394531], [137.061661, 1958.481323], [137.132126, 14856.171875], [139.809937, 2181.105713], [140.314529, 2715.601074], [140.830475, 2409.618164], [144.080948, 3063.48999], [144.12442, 2115.484375], [147.116928, 10922.052734], [149.121323, 4653.313965], [149.132355, 50877.65625], [151.147751, 11319.751953], [152.416046, 2047.138794], [161.132568, 10805.527344], [163.14769, 31776.324219], [165.163269, 4699.758789], [175.147598, 4405.245605], [177.163574, 15408.359375], [179.179901, 4775.231934], [184.060883, 4224.277832], [189.163605, 9623.251953], [191.179001, 3655.461914], [193.195572, 6055.344727], [202.070511, 4934.795898], [202.855057, 2485.594238], [203.17894, 16295.404297], [205.19458, 6131.851074], [207.211304, 6116.365723], [217.176361, 2270.429932], [217.195602, 8434.695312], [219.209518, 4557.16748], [220.081192, 74578.4375], [231.210114, 3196.452148], [245.226624, 5671.307129], [247.24144, 2800.49707], [248.197159, 2311.728516], [261.258057, 6418.71582], [275.272797, 4589.70166], [371.366119, 36186.765625], [459.177917, 2349.606201], [472.417053, 3874.484375], [537.787415, 2498.083252], [590.440186, 272765.09375]], "ms2_explained_intensity": 0.6868}, {"metadata": {"COMPOUND_NAME": "O-succinyl homoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "590.440000", "EXACTMASS": "589.434", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H59NO6/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(15-18-34(24,4)29(26)16-19-35(27,28)5)36-30(33(40)41)17-20-42-32(39)14-13-31(37)38/h22-30,36H,6-21H2,1-5H3,(H,37,38)(H,40,41)/t23-,24?,25?,26+,27-,28+,29+,30+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427308", "EXTRACTSCAN": "1922", "SCANS": "811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "811", "FORMULA": "C35H59NO6", "INCHIAUX": "CEPJPOGTFLMJSO-YPRRABTQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-006x-5930040000-7ce34e9159d636dff4a6"}, "peaks": [[50.807701, 1577.667603], [55.054901, 6438.416016], [56.05022, 7637.319336], [57.07056, 5411.600586], [65.604439, 14136.49707], [67.054947, 16764.552734], [69.070503, 11327.009766], [71.086166, 6130.297852], [74.024246, 3539.715088], [74.060692, 18900.361328], [77.29026, 2017.428223], [79.054649, 7746.893555], [81.070488, 47688.894531], [83.086128, 22138.197266], [85.101952, 2062.920898], [91.054848, 2897.144775], [92.551369, 13851.717773], [93.070381, 18047.994141], [95.079674, 3716.472168], [95.085953, 77551.453125], [95.090919, 1643.726074], [97.101669, 17745.984375], [102.048492, 4003.95874], [102.055252, 69670.070312], [105.070137, 3901.760498], [107.085938, 27879.990234], [109.094513, 4373.321777], [109.101433, 60765.082031], [111.11721, 13712.658203], [120.065727, 33361.480469], [121.101212, 31987.966797], [123.116943, 27576.654297], [125.132507, 4023.968262], [133.101105, 5816.507812], [135.116669, 42944.414062], [137.132324, 12538.957031], [147.116821, 8971.583008], [149.132309, 49198.167969], [151.147766, 7975.812988], [161.132706, 8221.443359], [163.147781, 34242.929688], [163.160446, 3245.679688], [165.163712, 7075.244141], [175.148209, 4967.788574], [177.163177, 16583.916016], [179.179184, 6137.726562], [184.060379, 8994.547852], [189.16362, 9656.067383], [191.179398, 5152.004883], [193.19458, 6063.501953], [202.071533, 4976.774414], [203.178986, 17917.634766], [205.195557, 2634.967285], [207.210388, 6747.416992], [217.194519, 9358.890625], [220.063431, 1905.491089], [220.081177, 119234.117188], [221.226852, 3253.225098], [231.210526, 3002.695557], [233.226761, 3347.466553], [245.225769, 5751.931641], [247.241165, 2905.071045], [259.241364, 3831.593262], [261.257599, 6853.89502], [275.272766, 3121.187012], [329.504547, 2492.800781], [371.365692, 29789.037109], [472.411743, 2830.873535], [532.533936, 2468.223145], [590.440186, 261509.75]], "ms2_explained_intensity": 0.7328}, {"metadata": {"COMPOUND_NAME": "homoarginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "557.478000", "EXACTMASS": "556.472", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H60N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38(32(36)37)20-7-6-11-30(35)31(39)40/h12,22-23,25-30H,6-11,13-21,35H2,1-5H3,(H3,36,37)(H,39,40)/t23-,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427309", "EXTRACTSCAN": "1923", "SCANS": "812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "812", "INCHIAUX": "JHYGDKUJYMVERM-QBSOAZIYSA-N", "FORMULA": "C34H60N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-3900060000-9dff12da14dd84782571"}, "peaks": [[53.91497, 2456.828857], [55.0065, 2949.703369], [55.055031, 20118.693359], [56.050308, 3686.811523], [57.053959, 5121.92334], [57.070789, 24870.275391], [57.073158, 5355.799316], [60.05648, 23863.566406], [61.93832, 20546.755859], [61.941841, 186258.375], [65.038986, 2980.50708], [67.054977, 59830.160156], [68.377121, 2962.271973], [69.06736, 4221.626465], [69.070641, 56184.058594], [70.065788, 6608.655273], [71.086227, 21684.796875], [72.218277, 2833.706787], [76.160828, 2938.958008], [76.584862, 3324.36499], [79.05072, 4357.90625], [79.054863, 45207.488281], [81.06562, 7927.492188], [81.070473, 210116.9375], [82.065742, 6216.727539], [83.081581, 3212.790527], [83.086082, 50969.011719], [84.081329, 423438.40625], [84.085907, 6840.228027], [85.065331, 46778.261719], [85.101517, 5183.969727], [86.060753, 17078.875], [86.091827, 5705.669434], [86.096939, 94220.34375], [87.514526, 3617.227783], [88.076103, 5267.038086], [90.734291, 3000.241455], [91.05468, 45422.9375], [92.174431, 3614.74585], [92.553253, 20362.222656], [93.064453, 4890.750488], [93.070358, 122272.078125], [95.049271, 6270.930176], [95.07991, 7103.385254], [95.085983, 231944.40625], [95.091087, 2399.326904], [95.092468, 3770.516357], [97.076088, 4847.049316], [97.101486, 37162.832031], [98.096931, 4736.067383], [99.092056, 7736.20752], [101.094673, 4329.32666], [102.091553, 18285.921875], [105.070183, 107860.796875], [107.085823, 105368.179688], [109.076317, 7278.207031], [109.10144, 211717.234375], [109.10817, 3779.603271], [111.091988, 23516.476562], [111.117081, 31042.902344], [112.075867, 45416.0], [114.091423, 3072.262451], [117.070213, 9803.804688], [119.085648, 94722.851562], [120.907288, 3136.052979], [121.101227, 114680.671875], [123.116867, 84130.960938], [124.086746, 4089.609863], [124.112213, 61951.773438], [125.132263, 12049.820312], [126.102592, 134481.203125], [126.111771, 7280.712402], [127.086594, 11866.760742], [128.118195, 177611.796875], [129.10199, 18778.074219], [130.086197, 109295.984375], [131.085556, 27450.638672], [133.101105, 120132.875], [135.116714, 154261.15625], [135.124832, 2308.756592], [136.086517, 21220.980469], [137.07077, 6525.335449], [137.132294, 34134.4375], [139.366364, 7881.608887], [144.113007, 1169979.875], [145.100861, 44251.0625], [145.144562, 50271.089844], [147.116684, 280819.25], [149.119888, 3546.344482], [149.132278, 122657.414062], [151.147263, 18317.058594], [154.097488, 45274.65625], [155.081192, 10713.792969], [159.11676, 50374.375], [161.132294, 236337.609375], [161.142899, 3725.424316], [163.147964, 37189.289062], [165.163544, 17287.759766], [166.133652, 6958.436523], [167.117752, 5754.606934], [168.101562, 6424.576172], [172.107773, 173695.359375], [173.132797, 27417.240234], [173.227859, 3367.799805], [175.147949, 89301.429688], [177.163071, 18434.763672], [179.179306, 9781.537109], [183.160492, 17348.789062], [187.147903, 33113.679688], [188.127548, 4703.114258], [189.134369, 697836.625], [189.163055, 36012.011719], [191.179718, 8386.235352], [193.194885, 13939.295898], [201.163605, 38332.898438], [203.179382, 29971.052734], [205.194809, 13344.318359], [207.210587, 8248.301758], [215.179138, 48866.730469], [217.194824, 16716.279297], [219.210312, 14964.325195], [221.225891, 4916.171387], [229.195297, 21028.322266], [231.210648, 5174.922852], [233.22496, 15558.202148], [243.209717, 32702.117188], [245.224869, 5794.853027], [247.242432, 15702.833008], [257.226044, 19612.378906], [259.240967, 21145.8125], [261.258331, 8051.396484], [273.257019, 15682.662109], [287.271942, 17152.734375], [313.287994, 4939.20752], [369.350647, 145251.65625], [369.397827, 6322.969727], [386.377319, 4389.195801], [454.440216, 31127.896484], [470.401611, 4623.20459], [496.462219, 8473.458984], [497.445953, 10295.939453], [498.428345, 8164.194824], [512.457947, 9447.597656], [513.488464, 94804.453125], [521.456421, 5782.050781], [540.451843, 18791.0625], [557.297546, 19297.248047], [557.477722, 3300512.75], [557.616882, 20007.986328], [557.656799, 21116.421875]], "ms2_explained_intensity": 0.6476}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427310", "EXTRACTSCAN": "1924", "SCANS": "813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "813", "INCHIAUX": "JRYNWYVMUAFPGK-HUDUOMDYSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1310090000-d3ab9bd196e0b58f4e51"}, "peaks": [[51.81823, 2561.757568], [55.356369, 1700.975464], [57.070641, 13913.132812], [58.040989, 4569.580078], [58.044559, 5436.002441], [58.047661, 40200.347656], [59.58651, 2022.091553], [66.236252, 1726.634766], [67.055153, 3125.646484], [69.070419, 4692.429688], [69.441322, 1951.640137], [72.208992, 2332.025635], [81.070518, 13084.984375], [81.758217, 2054.600098], [83.085983, 5498.599121], [91.054977, 3742.89917], [92.552803, 21834.505859], [93.070427, 7748.345215], [95.085823, 13187.683594], [96.080841, 2084.847168], [97.10128, 2668.034424], [105.070091, 10423.360352], [107.085777, 9809.200195], [109.101463, 14205.321289], [111.117043, 4541.730957], [119.085487, 6348.65918], [121.06485, 37668.683594], [121.072769, 2874.362305], [121.101334, 8572.117188], [121.172722, 2009.685303], [123.116966, 6829.95459], [130.605347, 3409.408691], [130.89679, 1879.244629], [131.085342, 2376.818359], [133.100952, 10906.564453], [135.116821, 12035.469727], [137.505722, 1839.322021], [138.091263, 11905.508789], [145.101181, 4801.216309], [147.116714, 18498.939453], [149.13266, 9186.699219], [154.049789, 3106.459961], [159.116623, 6625.431152], [161.095978, 2880.842529], [161.132584, 25937.769531], [161.78833, 2069.742676], [163.111481, 13086.533203], [165.164062, 2501.824707], [173.131821, 3480.669189], [175.148331, 8270.961914], [189.163452, 4298.003418], [192.065872, 4725.663574], [201.164841, 3116.960938], [202.331497, 2382.719238], [203.142517, 23748.023438], [203.179428, 5570.087891], [205.198029, 2057.891357], [215.179504, 3590.820557], [217.195007, 3587.069824], [219.173904, 64012.652344], [219.207993, 3197.32959], [225.743011, 2124.19751], [241.195709, 2422.886475], [243.211731, 3322.002197], [245.191376, 3027.570557], [246.184937, 4113.419922], [247.242264, 2679.752686], [259.242767, 3939.067627], [260.214264, 3559.591553], [287.274933, 2508.921387], [367.337738, 9329.208008], [369.351379, 24249.501953], [410.304443, 11042.158203], [466.36676, 58663.28125], [466.432892, 3186.681396], [522.430664, 741876.0]], "ms2_explained_intensity": 0.3748}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427311", "EXTRACTSCAN": "1925", "SCANS": "814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "814", "INCHIAUX": "JRYNWYVMUAFPGK-HUDUOMDYSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-1911010000-20d94c2e4fd63f0518ff"}, "peaks": [[50.428341, 1749.219238], [50.664799, 1667.491699], [54.160191, 1651.291626], [55.054901, 8056.621582], [57.070801, 12072.37207], [57.603668, 2152.515137], [58.047562, 16831.695312], [58.093712, 1921.480591], [59.946171, 2069.943848], [67.052132, 2079.96167], [67.054932, 25491.996094], [69.070557, 28846.279297], [71.086243, 18373.648438], [77.03923, 3432.061279], [79.05481, 18007.890625], [81.070442, 89601.585938], [83.086029, 33382.3125], [85.101517, 7983.341797], [91.05455, 37985.996094], [91.436752, 2224.934814], [92.549522, 16306.316406], [92.556023, 6341.313477], [93.07032, 64401.390625], [95.049538, 8028.385742], [95.079773, 4088.07373], [95.085907, 99532.617188], [97.101547, 28583.664062], [103.054558, 15094.006836], [105.045769, 3157.753418], [105.070099, 99071.359375], [105.077171, 5436.269531], [107.085747, 60668.667969], [109.064743, 2818.592529], [109.094414, 4470.877441], [109.101448, 59829.527344], [109.108742, 1630.118408], [111.11702, 22572.521484], [117.070068, 27833.34375], [119.085632, 52269.523438], [120.064903, 2886.18457], [121.046638, 6954.955078], [121.064819, 925283.1875], [121.09346, 4073.271484], [121.101067, 43077.210938], [122.067902, 3506.761719], [123.08036, 7907.914062], [123.116707, 32274.099609], [125.13237, 11091.313477], [129.069672, 5923.750977], [130.077988, 5335.65918], [131.085419, 50628.5], [133.101028, 95397.757812], [135.116714, 47729.234375], [137.13176, 12352.34668], [138.091095, 305512.5], [140.037537, 4225.180176], [142.077484, 2880.287354], [143.085464, 13987.999023], [144.092331, 3335.003906], [145.101013, 80926.820312], [147.116592, 79646.203125], [147.243591, 2760.399902], [149.132355, 36056.160156], [151.148132, 8402.175781], [154.026474, 10806.52832], [154.049332, 3469.555664], [157.100937, 31758.080078], [159.116562, 187898.921875], [161.132294, 65343.578125], [163.110962, 2903.549316], [163.147308, 19732.332031], [165.16362, 7480.67041], [171.11702, 14293.006836], [173.132141, 56284.222656], [175.147797, 31540.447266], [177.12767, 7056.565918], [177.163696, 9333.5], [179.179184, 8287.49707], [185.132004, 16799.455078], [187.147949, 44819.1875], [189.163315, 12543.818359], [191.142502, 5372.149414], [191.179077, 8660.623047], [192.063599, 2812.258789], [193.195602, 8200.05957], [199.147705, 29194.996094], [201.163437, 41988.570312], [203.179474, 12045.950195], [205.158386, 4790.495117], [205.195129, 12869.825195], [207.21048, 8403.994141], [213.163498, 42519.945312], [213.182037, 4112.248047], [215.179199, 23849.494141], [217.15889, 5201.178711], [217.194931, 7971.621582], [219.210632, 11766.97168], [220.00415, 2472.474121], [221.225723, 2236.779541], [227.17865, 18843.9375], [229.195038, 11587.669922], [231.173904, 5129.255371], [231.210419, 5992.408691], [233.225128, 12473.708984], [241.19429, 37778.972656], [243.210403, 7168.211914], [245.226181, 11932.78125], [247.241623, 17983.828125], [254.201691, 4222.067871], [255.210083, 31691.052734], [257.22583, 12462.271484], [259.241394, 16181.943359], [261.258667, 5328.225098], [269.22464, 3959.758789], [271.241974, 7097.506348], [273.224884, 4154.083984], [273.25708, 15424.511719], [283.242523, 3603.959473], [285.256989, 7069.070312], [287.272827, 8937.445312], [299.273407, 4465.697754], [301.289368, 8052.099121], [311.271576, 5096.773438], [313.287933, 34784.574219], [325.288147, 3041.736328], [327.30368, 8468.351562], [341.320618, 3755.776855], [356.91217, 2497.633057], [367.297485, 4413.419434], [367.3349, 325764.71875], [369.350555, 24335.017578], [385.344879, 84556.695312], [402.374512, 7003.699707], [433.590546, 2617.160889], [522.368164, 30566.34375], [522.431458, 313106.375]], "ms2_explained_intensity": 0.882}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427312", "EXTRACTSCAN": "1926", "SCANS": "815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "815", "INCHIAUX": "JRYNWYVMUAFPGK-HUDUOMDYSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00ds-3910020000-2c843cd319264d0d8e34"}, "peaks": [[53.03952, 6342.439453], [55.055099, 70287.171875], [57.068161, 4528.557129], [57.070709, 56158.050781], [57.835579, 2953.471924], [58.044479, 12916.361328], [58.047699, 93269.460938], [65.039261, 4651.834473], [67.054947, 149180.21875], [67.058594, 7123.532227], [69.07061, 120168.0625], [71.086273, 69917.148438], [77.039307, 8044.988281], [79.05484, 138204.203125], [81.070473, 514101.5], [81.080597, 3968.504639], [83.086113, 257699.515625], [85.101807, 37351.042969], [91.054749, 30542.724609], [92.549606, 18442.253906], [93.070343, 174833.03125], [95.049881, 19715.708984], [95.085953, 749234.4375], [95.098679, 5566.383301], [97.096703, 3815.089355], [97.101562, 163316.5625], [97.769592, 3106.75293], [105.045883, 4113.260254], [105.070099, 43813.683594], [106.065407, 149689.828125], [107.04364, 2384.974609], [107.049423, 134384.40625], [107.085777, 268234.375], [109.101418, 559079.3125], [110.104919, 6822.077148], [111.117104, 124441.976562], [111.123062, 2725.643311], [115.866997, 3529.916016], [119.085518, 37432.523438], [121.101227, 342521.46875], [121.110367, 5793.156738], [123.107559, 7651.187988], [123.110336, 5616.756348], [123.116852, 292509.5], [123.125992, 6072.564453], [125.132629, 57022.128906], [130.60498, 3516.512695], [132.663971, 3857.340088], [133.101028, 52158.304688], [135.043945, 978102.5625], [135.116699, 432367.875], [136.119705, 5525.700684], [137.132309, 141874.0625], [137.143021, 4554.922363], [139.148148, 8774.0], [147.116638, 94951.078125], [148.12001, 8606.734375], [149.123123, 8978.779297], [149.132339, 504679.375], [149.8647, 3209.863281], [150.135696, 5260.932129], [151.147949, 88302.304688], [151.859085, 3204.633545], [152.060349, 11449.09668], [152.070404, 1055041.625], [152.095795, 4200.980469], [153.054871, 9433.788086], [154.048859, 10811.746094], [154.082947, 4071.873779], [159.115585, 3868.462402], [161.132172, 87056.328125], [162.135254, 7888.844238], [163.133881, 6700.899414], [163.137161, 5503.327637], [163.147858, 314795.625], [163.161926, 7342.616211], [165.163742, 66273.265625], [172.737793, 3544.765625], [175.148026, 63668.480469], [177.163528, 129700.6875], [179.179047, 42877.472656], [189.163635, 111652.4375], [191.179382, 45011.929688], [192.06488, 8823.981445], [193.194962, 61516.964844], [201.163406, 3471.693115], [203.159958, 4770.318359], [203.17923, 142026.4375], [205.194855, 49175.207031], [207.210449, 58310.617188], [217.194809, 96897.6875], [219.21051, 45002.359375], [221.227463, 18632.291016], [231.210861, 35684.574219], [233.227142, 20896.486328], [235.241501, 12704.288086], [243.210876, 4315.51123], [245.225784, 41742.738281], [247.241806, 28546.138672], [249.257462, 7313.443848], [252.264664, 3684.633301], [259.241425, 29365.544922], [261.257355, 59204.1875], [273.256744, 4905.92041], [275.27298, 37421.136719], [287.272736, 11552.612305], [289.288116, 27869.929688], [301.28775, 7852.243652], [315.304199, 9440.266602], [329.321228, 7681.296875], [369.351471, 18561.113281], [370.352081, 17124.431641], [371.366028, 309227.40625], [476.424194, 18968.654297], [522.429565, 1801486.5], [523.430115, 11367.638672], [544.052063, 3973.87207]], "ms2_explained_intensity": 0.7825}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427313", "EXTRACTSCAN": "1927", "SCANS": "816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "816", "INCHIAUX": "JRYNWYVMUAFPGK-HUDUOMDYSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-067i-2914000000-f363a4acf7ebd8b925f4"}, "peaks": [[55.055038, 18242.257812], [57.070782, 19844.310547], [65.039284, 3896.663818], [66.289932, 2058.483154], [67.054993, 46822.03125], [68.443237, 2059.089355], [69.070587, 41167.070312], [71.08625, 22359.941406], [77.039238, 5268.674316], [79.054787, 59281.882812], [80.062523, 4171.673828], [81.065613, 6471.437988], [81.070473, 144127.828125], [81.074272, 2191.033447], [83.049583, 3004.716797], [83.086113, 48694.425781], [85.065598, 2950.530029], [85.101646, 10456.233398], [85.939499, 2235.35498], [91.054649, 45487.207031], [92.547913, 6346.216797], [92.554192, 18668.216797], [93.070358, 118547.84375], [94.078087, 15337.148438], [95.049667, 13912.861328], [95.085953, 248303.375], [97.065247, 5170.344727], [97.101593, 39221.714844], [103.054626, 8754.163086], [105.07016, 519365.09375], [106.077606, 4342.657227], [107.049377, 61159.25], [107.078392, 3509.511963], [107.085823, 111495.828125], [108.057289, 17376.310547], [108.093819, 9284.56543], [109.064934, 16024.395508], [109.101433, 106288.359375], [111.080513, 6052.34375], [111.116943, 31733.400391], [115.05468, 4108.674805], [117.070038, 33170.074219], [118.078003, 18170.357422], [119.077042, 3060.814453], [119.079033, 1696.821899], [119.085587, 76307.539062], [120.081444, 3516.786621], [120.093323, 5147.558105], [121.064903, 55013.757812], [121.092323, 3440.917969], [121.10128, 111014.421875], [122.073097, 15377.451172], [122.096481, 403753.0], [122.110558, 7372.259277], [123.080551, 37073.949219], [123.116837, 51432.066406], [125.060043, 2627.156494], [125.096283, 3717.249512], [125.13224, 14287.266602], [128.06189, 6258.827148], [129.069855, 32104.273438], [130.077545, 5004.929199], [131.08548, 68935.5625], [132.093063, 4502.546387], [133.064911, 7220.420898], [133.101044, 113030.921875], [134.109116, 7741.53418], [135.080261, 15439.765625], [135.10611, 4680.702637], [135.116669, 137944.25], [136.088104, 66111.882812], [136.124664, 7361.299805], [137.096039, 7589.813477], [137.132523, 19954.865234], [138.091156, 24094.783203], [139.075043, 5790.327637], [139.111954, 3999.424805], [139.148239, 3509.244629], [141.069839, 19237.841797], [142.077744, 12973.544922], [143.085403, 99065.710938], [144.093613, 12453.291016], [145.064514, 6024.461426], [145.101044, 80806.375], [146.108978, 8417.791016], [146.821899, 2675.733643], [147.08017, 21119.130859], [147.116562, 96881.140625], [148.088028, 3922.231445], [148.124649, 2748.665039], [149.095627, 15378.598633], [149.132339, 83227.007812], [151.075348, 4214.528809], [151.111588, 4740.6875], [151.147964, 13390.082031], [153.090424, 4877.375977], [154.026459, 10544.462891], [154.049866, 5895.330566], [155.085266, 26277.435547], [156.093033, 22909.349609], [157.100967, 94980.539062], [158.108826, 60446.828125], [158.121201, 3810.750488], [159.080414, 18274.080078], [159.103363, 4112.20459], [159.116684, 106644.523438], [160.112656, 4008.758545], [160.124527, 10107.724609], [161.095901, 85133.882812], [161.132217, 68505.59375], [161.14534, 4951.643066], [162.103668, 5290.838379], [162.139954, 2786.277588], [163.111572, 13069.349609], [163.147858, 42530.429688], [164.119263, 6276.100586], [165.1633, 16543.007812], [169.100739, 22188.980469], [170.108749, 9357.067383], [171.116394, 48308.390625], [172.124588, 8661.638672], [173.096161, 9482.777344], [173.132217, 42287.554688], [175.111526, 41866.125], [175.14769, 26315.597656], [176.119461, 10626.097656], [177.127686, 16041.12793], [177.163437, 27767.417969], [179.17926, 9586.374023], [183.116486, 31357.890625], [183.130219, 3856.610107], [185.132263, 37362.578125], [186.140488, 3900.267334], [187.111572, 10210.240234], [187.147797, 24390.136719], [189.126785, 12082.271484], [189.163635, 19537.275391], [191.142487, 4253.516113], [191.179199, 20902.839844], [192.064713, 2866.098877], [193.121902, 3399.235352], [193.194595, 18090.369141], [197.132462, 30747.525391], [198.140701, 4334.38916], [199.148087, 30998.089844], [200.156677, 3756.109131], [201.127106, 11439.428711], [201.163483, 34283.265625], [203.143311, 7786.45752], [203.179718, 11392.774414], [205.19458, 12829.744141], [206.203659, 8038.425293], [207.210373, 11016.519531], [211.147797, 68731.070312], [212.156204, 8188.848633], [213.163666, 21125.955078], [215.143082, 16168.47168], [215.179153, 18960.675781], [216.15062, 2873.697998], [217.069565, 2646.631348], [217.15744, 6124.716309], [217.195175, 9960.78418], [219.210373, 18970.146484], [225.16301, 15189.02832], [226.171387, 4898.55127], [227.179611, 17472.513672], [229.158142, 42033.464844], [229.192963, 15688.27832], [230.167511, 3333.715332], [231.173904, 5696.831543], [231.210556, 9677.061523], [233.226059, 10468.613281], [239.179565, 13850.189453], [241.195358, 4415.143555], [242.302216, 2750.245117], [243.173645, 14302.283203], [243.210693, 16202.663086], [244.180893, 3651.415039], [245.190033, 3855.976562], [245.225876, 22517.347656], [245.653961, 2694.542969], [246.233856, 8868.62207], [247.241577, 86372.6875], [253.194901, 41480.671875], [255.210129, 4656.779297], [257.189545, 7956.867676], [257.225769, 4685.092773], [259.241882, 11106.956055], [261.256531, 13947.773438], [262.263916, 3176.200439], [269.226715, 3373.275391], [271.205475, 38581.285156], [271.238434, 6437.146973], [273.256989, 12600.400391], [275.27182, 5494.705566], [281.226105, 10302.274414], [283.242615, 3937.216064], [285.256378, 4189.779785], [287.237854, 2533.258545], [287.273163, 7004.513672], [289.251587, 4773.269531], [289.28656, 4562.052734], [295.242401, 4601.51123], [299.235657, 10494.116211], [299.26886, 3692.085449], [303.267242, 4582.978516], [312.281769, 4751.342773], [313.287628, 20775.878906], [317.28363, 3312.126465], [324.281158, 5089.99707], [325.287994, 6790.219727], [339.303192, 6342.651367], [341.283081, 3405.052979], [341.319153, 12747.019531], [351.302979, 44281.640625], [355.296997, 29954.171875], [355.335297, 6397.356445], [356.241699, 3915.37085], [356.306396, 201861.578125], [356.341705, 10308.810547], [365.319519, 18546.664062], [366.327332, 188899.40625], [367.333923, 14690.592773], [369.314117, 686128.625], [369.349335, 30297.373047], [383.328674, 10115.417969], [384.337677, 488452.34375], [486.408051, 4040.97998], [504.418945, 9742.616211], [522.357849, 19836.271484], [522.436218, 23419.988281]], "ms2_explained_intensity": 0.958}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "522.429000", "EXACTMASS": "521.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427314", "EXTRACTSCAN": "1928", "SCANS": "817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "817", "INCHIAUX": "JRYNWYVMUAFPGK-HUDUOMDYSA-N", "FORMULA": "C35H55NO2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0fe1-3900020000-95e9b306118b9a18d240"}, "peaks": [[51.02401, 3161.652832], [53.039509, 3330.302979], [55.055019, 51711.996094], [57.07069, 35476.667969], [58.044579, 8207.788086], [58.047668, 76717.015625], [59.60437, 2933.008301], [65.039398, 3163.51001], [67.051582, 6526.242188], [67.054993, 98552.46875], [69.070602, 87641.1875], [71.08622, 50500.171875], [77.039223, 6651.734375], [79.050163, 6468.084961], [79.054832, 141739.0], [81.070473, 339987.21875], [81.074188, 4726.101074], [81.075623, 5203.37793], [83.086098, 173773.4375], [83.091133, 6966.720703], [85.101761, 27351.787109], [91.054626, 19779.335938], [92.552208, 36328.679688], [93.06443, 6583.307617], [93.070312, 133418.484375], [95.049606, 23014.630859], [95.085953, 508508.0625], [97.096764, 3604.474609], [97.10157, 110022.90625], [97.107841, 5022.445801], [105.070053, 33874.902344], [106.058113, 8261.302734], [106.065407, 207990.9375], [106.072739, 5339.931152], [107.049423, 221688.140625], [107.056839, 7576.044434], [107.078293, 7111.199219], [107.08577, 197790.8125], [109.101402, 409053.78125], [111.117073, 88087.921875], [111.123947, 2003.98584], [119.085403, 31316.058594], [121.092239, 6731.20752], [121.101273, 233778.1875], [121.110268, 3821.294922], [123.107689, 6693.990723], [123.110298, 4265.923828], [123.116859, 197490.1875], [123.126068, 5655.449707], [125.124969, 4066.287842], [125.13266, 34540.570312], [129.882324, 3421.558838], [130.604324, 3896.530273], [133.101013, 39419.175781], [135.022766, 11030.907227], [135.04393, 1347280.0], [135.116699, 317737.96875], [137.132324, 97936.695312], [139.14769, 9787.066406], [147.116547, 75985.179688], [149.123199, 6715.150391], [149.132339, 349827.96875], [151.147873, 62920.585938], [152.045395, 8112.432617], [152.060486, 12995.066406], [152.070404, 1119180.625], [153.054596, 9670.928711], [154.049164, 6293.17041], [157.947906, 3361.339355], [159.117188, 5374.768066], [161.132217, 51977.945312], [163.133743, 6433.019531], [163.136871, 4022.331299], [163.147858, 229766.96875], [163.162094, 6735.215332], [164.998795, 3246.642822], [165.163498, 36511.300781], [175.147858, 46696.925781], [177.163544, 95887.132812], [179.179413, 41007.339844], [187.148972, 3620.039062], [189.16362, 78194.296875], [191.178802, 37519.75], [192.065155, 6151.404297], [193.195312, 39262.492188], [201.164978, 4139.396484], [203.179153, 99213.804688], [205.194565, 36785.105469], [207.210678, 45050.386719], [217.194672, 60525.332031], [219.209869, 26530.009766], [221.226654, 9718.637695], [231.210266, 30557.976562], [233.226044, 10195.425781], [235.24234, 5501.617676], [245.226028, 34459.234375], [247.241241, 18174.728516], [249.257751, 5001.279785], [259.241821, 23437.484375], [261.256989, 48211.664062], [273.257172, 9884.293945], [275.272797, 33271.023438], [287.273529, 7587.001465], [289.288177, 19725.417969], [301.287994, 6529.933594], [315.303162, 10435.907227], [329.321991, 8241.908203], [369.3526, 19383.878906], [371.366211, 224454.171875], [461.161926, 3486.450439], [476.426544, 7708.71582], [522.429688, 1403025.5]], "ms2_explained_intensity": 0.8021}, {"metadata": {"COMPOUND_NAME": "Dopamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.444000", "EXACTMASS": "523.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9,14,21,23-24,26-31,36-38H,6-8,10-13,15-20,22H2,1-5H3/t24-,26?,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427315", "EXTRACTSCAN": "1929", "SCANS": "818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "818", "FORMULA": "C35H57NO2", "INCHIAUX": "IYHWKRXDFQXPNB-PTTNLLRYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-0601-4914240000-7dd48ffa4c311c73b071"}, "peaks": [[53.83424, 1483.290527], [55.055061, 3042.306152], [58.165119, 1664.634155], [58.271469, 3592.951904], [60.08205, 1592.444458], [61.45327, 1670.940796], [66.415604, 1669.951782], [67.054878, 4808.105469], [69.070557, 5220.388184], [70.065697, 2801.86084], [73.183434, 1778.139282], [79.054771, 4823.876953], [81.070511, 16018.953125], [83.086166, 8924.401367], [91.054741, 4441.029297], [91.345627, 1704.491699], [92.553558, 7262.837891], [93.070442, 12826.561523], [95.085953, 51832.082031], [95.091667, 3560.325195], [97.101677, 6988.400391], [105.070152, 54956.527344], [107.085777, 12760.147461], [108.081169, 4408.356934], [109.101471, 13724.900391], [110.097099, 2161.577148], [111.117264, 2458.652832], [119.085907, 4385.423828], [121.06498, 2754.147461], [121.101196, 11456.313477], [122.096413, 25414.585938], [123.08036, 3965.522461], [123.116661, 9171.589844], [126.128197, 3371.791748], [131.085785, 3614.245117], [133.101257, 7483.358398], [135.116455, 16953.261719], [136.039459, 3815.364014], [137.132599, 3380.989746], [137.376923, 1979.821655], [145.101212, 6367.879883], [147.117081, 9179.003906], [149.132187, 11036.169922], [151.148331, 2235.646729], [154.04953, 27511.800781], [159.116409, 9448.443359], [160.112076, 6267.027344], [161.132935, 6726.49707], [163.148529, 5789.084473], [168.174515, 15146.84668], [171.116989, 2083.875488], [173.132935, 5622.009277], [175.148529, 4912.714844], [177.163864, 3988.685059], [187.147324, 2687.150635], [189.163864, 3534.595459], [203.179504, 3597.597412], [205.196091, 2996.741699], [213.163788, 3357.15332], [215.178787, 3156.163818], [216.17424, 24594.138672], [221.227951, 2194.202148], [229.195435, 2749.068604], [244.169601, 14390.041016], [255.211212, 3504.677002], [261.258545, 2414.662598], [341.320557, 3301.942627], [344.377106, 2402.638672], [367.335602, 9489.619141], [369.35083, 3624.865234], [371.367737, 7158.048828], [384.360535, 11666.672852], [385.345764, 4865.256836], [388.394257, 4312.368652], [398.377289, 93070.554688], [402.371918, 20908.230469], [416.387756, 66203.109375], [488.425171, 6983.165527], [492.422394, 6376.902832], [506.43515, 37111.894531], [524.446228, 120501.875]], "ms2_explained_intensity": 0.8027}, {"metadata": {"COMPOUND_NAME": "Dopamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.444000", "EXACTMASS": "523.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9,14,21,23-24,26-31,36-38H,6-8,10-13,15-20,22H2,1-5H3/t24-,26?,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427316", "EXTRACTSCAN": "1930", "SCANS": "819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "819", "FORMULA": "C35H57NO2", "INCHIAUX": "IYHWKRXDFQXPNB-PTTNLLRYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-2900060000-6882dcec279a1ae1bb31"}, "peaks": [[55.054951, 3642.053711], [56.267941, 1783.7948], [56.270279, 5148.084961], [57.07056, 3636.117676], [58.268391, 3135.362305], [58.271599, 17626.337891], [67.054764, 7358.295898], [69.070503, 8228.766602], [79.054817, 6372.577148], [81.070442, 24084.980469], [83.086082, 12180.902344], [90.848083, 2270.985107], [91.054703, 8682.464844], [92.551147, 14607.092773], [93.070312, 22408.076172], [95.08593, 35580.761719], [97.101463, 5590.689941], [103.054466, 4796.82666], [105.070198, 14798.568359], [107.085854, 17199.853516], [109.101357, 26099.90625], [111.117027, 6188.067871], [118.841331, 2032.782471], [119.085892, 13775.349609], [121.055901, 4658.807617], [121.064827, 201997.921875], [121.073792, 5160.053223], [121.101372, 13138.40918], [123.116539, 10578.734375], [133.100861, 15423.555664], [135.116623, 31272.447266], [136.039124, 5681.875488], [136.075699, 8507.894531], [136.66832, 1863.675903], [137.132523, 6925.00293], [138.091339, 23422.353516], [140.037994, 3002.696533], [145.101013, 5383.013672], [147.116516, 18047.537109], [149.132278, 18318.845703], [151.148102, 3919.809814], [154.049545, 24110.314453], [159.116959, 7194.785645], [161.132294, 28181.783203], [163.148132, 9513.664062], [164.323166, 2033.335205], [173.132172, 3255.301514], [175.148026, 9183.246094], [176.106598, 45521.28125], [177.163208, 2829.769775], [187.14827, 4742.065918], [189.164154, 4898.432617], [201.163803, 4871.892578], [203.179642, 5293.467285], [207.210526, 2993.518066], [215.179489, 6471.660645], [217.195236, 5380.478516], [219.210709, 3156.303955], [233.225937, 2876.040527], [245.225876, 3849.548584], [247.239807, 2475.653809], [257.227203, 2344.522705], [369.350189, 13469.458008], [371.366455, 8208.647461], [386.375458, 3617.023926], [393.299683, 1982.113403], [444.821594, 2223.328369], [506.434631, 102215.570312], [524.445374, 343323.625]], "ms2_explained_intensity": 0.6615}, {"metadata": {"COMPOUND_NAME": "Dopamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.445000", "EXACTMASS": "523.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9,14,21,23-24,26-31,36-38H,6-8,10-13,15-20,22H2,1-5H3/t24-,26?,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427317", "EXTRACTSCAN": "1931", "SCANS": "820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "820", "FORMULA": "C35H57NO2", "INCHIAUX": "IYHWKRXDFQXPNB-PTTNLLRYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-2900060000-1552e6b87cc591384bbf"}, "peaks": [[55.05492, 3888.465088], [56.270271, 4443.752441], [57.07061, 2768.874512], [57.99535, 1786.399658], [58.271629, 16552.078125], [60.75774, 1802.69104], [67.054893, 8496.204102], [69.07061, 7394.972168], [70.768883, 1974.674805], [71.086273, 3402.133301], [79.054703, 6013.426758], [81.070427, 23861.164062], [83.086113, 11063.864258], [91.054626, 8006.550293], [92.550293, 4033.522217], [93.070221, 16162.795898], [93.861107, 1962.849731], [95.085953, 38395.6875], [96.545921, 2076.455566], [97.101517, 7555.663574], [103.054314, 4518.88623], [105.070084, 16182.916016], [107.085693, 15805.65625], [109.101433, 27892.759766], [111.117149, 7844.163574], [115.140846, 2215.281738], [119.085876, 14726.595703], [121.055809, 5203.439453], [121.064857, 191043.15625], [121.101097, 14789.734375], [122.096733, 4253.59082], [123.116661, 15485.220703], [131.085922, 2296.790771], [133.100891, 12755.985352], [135.11676, 28586.164062], [136.039352, 6113.260742], [136.075607, 5870.14502], [137.132202, 3695.367432], [138.091049, 28144.615234], [145.101318, 5081.981445], [147.11673, 14227.891602], [149.132339, 16965.859375], [151.147537, 4266.85498], [154.049835, 33995.0], [159.116394, 5208.671387], [161.132034, 25538.892578], [163.148056, 8667.318359], [165.163452, 3137.645996], [173.132645, 3343.920654], [175.148239, 8867.304688], [176.106522, 28161.830078], [177.163376, 3394.805664], [181.962692, 1811.167969], [187.148346, 3451.250244], [189.163651, 7796.195312], [201.164032, 5866.286133], [203.179764, 4952.229492], [205.193497, 4166.900391], [207.209885, 2283.957031], [215.179947, 5355.591309], [217.195084, 2473.299561], [219.211548, 3017.333496], [229.196503, 2199.812744], [233.227722, 3248.953613], [245.226685, 2687.614014], [257.227173, 2747.14917], [259.242371, 4375.807129], [321.532867, 2297.533447], [369.351501, 9742.165039], [371.367004, 9574.457031], [386.377655, 3369.178467], [461.114075, 2282.520752], [506.435181, 81160.125], [524.445496, 317650.4375]], "ms2_explained_intensity": 0.6584}, {"metadata": {"COMPOUND_NAME": "Dopamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "524.444000", "EXACTMASS": "523.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9,14,21,23-24,26-31,36-38H,6-8,10-13,15-20,22H2,1-5H3/t24-,26?,27?,28+,29-,30+,31+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427318", "EXTRACTSCAN": "1932", "SCANS": "821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "821", "FORMULA": "C35H57NO2", "INCHIAUX": "IYHWKRXDFQXPNB-PTTNLLRYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-05fs-3914160000-6d561a3cb9d4118dc6a5"}, "peaks": [[55.055019, 5007.184082], [55.391659, 1973.52124], [56.270248, 5722.826172], [57.070511, 4145.765625], [58.271599, 19436.677734], [59.982479, 1935.127441], [63.10638, 1646.943115], [67.054893, 9022.47168], [68.050346, 2122.771484], [69.070457, 8182.928711], [70.065727, 5884.139648], [71.086143, 5525.42334], [71.517601, 1849.188843], [71.601479, 1996.772217], [79.054871, 7411.256348], [81.070427, 30013.880859], [83.086037, 16245.875], [91.054626, 4441.994629], [92.552071, 9104.176758], [93.070381, 17671.171875], [95.085968, 76978.757812], [96.081703, 2218.20752], [97.101723, 12736.425781], [105.070129, 122476.601562], [107.085793, 17963.804688], [109.101334, 24900.417969], [110.096962, 3451.061768], [111.116997, 7438.19873], [114.402733, 2055.921143], [117.069946, 3620.206299], [119.085693, 14076.949219], [120.080887, 9285.112305], [121.056976, 2241.942383], [121.064461, 4432.306641], [121.101151, 19196.447266], [122.096519, 43213.128906], [123.080093, 5159.55957], [123.116676, 13016.154297], [124.111877, 5795.228027], [125.132462, 2597.176514], [126.127762, 9037.455078], [131.085342, 9296.045898], [133.10112, 16034.395508], [134.096573, 3025.949463], [135.116608, 18648.623047], [136.038712, 5444.46582], [136.496002, 2099.488037], [137.132324, 4439.638184], [140.03746, 26000.099609], [141.306458, 2081.970703], [143.086288, 3220.237305], [145.100708, 15644.032227], [147.116867, 16560.648438], [149.132278, 19966.388672], [151.148132, 2646.783936], [154.049576, 28056.052734], [154.12178, 3124.867676], [154.159042, 8610.000977], [157.100891, 3928.990723], [159.116638, 15521.558594], [160.111908, 13450.543945], [161.13208, 20251.833984], [162.127533, 2534.05835], [163.148148, 11285.442383], [168.174438, 53126.714844], [173.132233, 8003.750977], [174.127533, 2771.07373], [175.147873, 5727.858398], [177.16394, 7946.969727], [182.628647, 2131.922119], [184.111755, 6366.710449], [185.13179, 2508.381592], [187.147919, 6004.179688], [189.162811, 4911.142578], [193.195251, 4026.196289], [199.148438, 8263.293945], [201.164185, 6638.362793], [203.179871, 5237.733887], [207.209381, 2295.160889], [213.163895, 5603.116211], [215.180191, 4709.020508], [216.17424, 39057.941406], [217.195847, 3810.73584], [227.179901, 2751.985596], [241.195541, 2643.241699], [244.169724, 8642.321289], [245.224976, 3617.195557], [247.242264, 2561.296387], [255.210007, 3607.906738], [257.225372, 3369.897461], [261.507141, 2658.584961], [308.864197, 2528.508789], [325.290253, 3069.091309], [341.319611, 11082.96875], [367.335693, 15405.289062], [369.352173, 7485.941406], [371.366211, 8680.691406], [384.361206, 7413.636719], [385.344604, 2769.620361], [388.392944, 4975.569336], [398.335327, 2827.279541], [398.377075, 261603.046875], [402.370575, 7118.784668], [416.387329, 70031.171875], [416.441193, 4212.272949], [476.347778, 2345.522949], [488.424988, 2603.451172], [492.418091, 30724.535156], [506.434662, 100811.773438], [524.381653, 21364.921875], [524.445557, 373431.8125]], "ms2_explained_intensity": 0.7338}, {"metadata": {"COMPOUND_NAME": "homoarginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "559.493000", "EXACTMASS": "558.487", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H62N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38-30(31(39)40)11-6-7-20-37-32(35)36/h22-30,38H,6-21H2,1-5H3,(H,39,40)(H4,35,36,37)/t23-,24?,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427319", "EXTRACTSCAN": "1933", "SCANS": "822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "822", "INCHIAUX": "UUYGAEPBDQODHR-VOJZOLORSA-N", "FORMULA": "C34H62N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-4800090000-7e954333a4383f112ad6"}, "peaks": [[54.527672, 4053.096924], [55.055038, 40001.058594], [55.495369, 4201.229492], [56.446468, 5721.725586], [57.07066, 29390.513672], [57.278111, 5372.61377], [58.966301, 4289.23584], [60.056469, 49060.917969], [61.431728, 4495.271484], [62.1605, 8394.837891], [62.162361, 46999.996094], [62.165932, 322348.6875], [67.054962, 77686.742188], [69.070557, 59617.558594], [70.065689, 11166.744141], [71.08622, 28903.244141], [73.064262, 9302.375977], [75.373573, 4139.983887], [79.054947, 38722.699219], [81.06559, 7290.364258], [81.07045, 219095.921875], [82.065559, 7741.097168], [83.081467, 8211.641602], [83.086121, 109362.03125], [84.081299, 860009.1875], [85.065262, 89302.742188], [85.101517, 9941.722656], [86.096916, 275420.8125], [91.054688, 13070.283203], [92.548981, 21558.1875], [92.555382, 11788.681641], [93.07032, 70414.609375], [95.04937, 8209.396484], [95.079773, 11072.197266], [95.08593, 299966.25], [95.092339, 6817.561523], [97.076424, 13006.648438], [97.101517, 59348.984375], [97.500099, 5686.524414], [99.092148, 9512.699219], [102.091766, 30501.984375], [105.07, 13735.259766], [107.085716, 116137.203125], [109.076263, 11522.458984], [109.101402, 231972.375], [109.109123, 8945.543945], [111.091888, 69500.148438], [111.116821, 38502.390625], [112.075897, 98682.320312], [113.060158, 5597.904785], [114.091423, 5871.861816], [119.085663, 13811.901367], [120.225952, 4968.45166], [121.101257, 128868.617188], [123.11676, 91492.78125], [124.086807, 8092.965332], [125.132591, 16656.033203], [126.102562, 289933.875], [127.086678, 38205.578125], [128.118149, 404425.34375], [129.102188, 87605.734375], [130.078613, 5438.728027], [130.086151, 279214.78125], [130.095886, 12426.75], [133.101166, 15781.754883], [135.116653, 135512.953125], [135.126389, 8907.989258], [136.086746, 40923.433594], [137.070847, 11849.503906], [137.132599, 33183.613281], [139.870468, 12132.458984], [144.089844, 17198.958984], [144.103683, 41216.324219], [144.112946, 2484560.25], [145.144409, 56204.136719], [147.116531, 42561.242188], [149.132172, 164942.203125], [151.148193, 23914.263672], [154.09726, 93988.546875], [155.080917, 25148.849609], [161.132263, 32752.636719], [163.147751, 93607.515625], [165.163818, 14501.518555], [172.092255, 13345.143555], [172.095535, 6617.157227], [172.107666, 425430.28125], [175.148163, 22175.535156], [177.163483, 30597.449219], [179.179108, 10492.394531], [188.126648, 10508.889648], [189.116531, 7731.967285], [189.120728, 5154.175781], [189.134293, 319514.375], [189.163437, 27130.609375], [191.179382, 12307.311523], [193.195465, 10240.756836], [203.179382, 33992.046875], [205.195038, 10802.193359], [207.210602, 22364.962891], [217.195435, 26006.958984], [219.210236, 8115.483398], [221.22934, 6014.755371], [231.209381, 7327.452637], [245.225906, 8611.294922], [247.241821, 9798.519531], [251.140518, 5540.530762], [259.242706, 9407.487305], [261.257416, 19271.634766], [275.273895, 12553.766602], [275.787048, 6112.491211], [289.290985, 9521.935547], [371.365204, 38514.296875], [454.440216, 5857.910645], [456.455902, 84365.609375], [470.435822, 5962.861816], [498.47583, 19208.927734], [499.461334, 57410.996094], [500.445557, 45082.765625], [515.503662, 120682.453125], [517.47168, 13512.370117], [523.475037, 17083.882812], [541.476501, 7059.612793], [542.46814, 59009.785156], [559.311951, 40274.347656], [559.348694, 30088.505859], [559.493225, 6022443.0], [559.632996, 30237.175781], [559.674011, 42976.03125]], "ms2_explained_intensity": 0.5665}, {"metadata": {"COMPOUND_NAME": "homoarginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "559.493000", "EXACTMASS": "558.487", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H62N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38-32(36)37-20-7-6-11-30(35)31(39)40/h22-30H,6-21,35H2,1-5H3,(H,39,40)(H3,36,37,38)/t23-,24?,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427320", "EXTRACTSCAN": "1934", "SCANS": "823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "823", "INCHIAUX": "FBXMUHCMRQAOLD-VOJZOLORSA-N", "FORMULA": "C34H62N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-4800090000-7e954333a4383f112ad6"}, "peaks": [[54.527672, 4053.096924], [55.055038, 40001.058594], [55.495369, 4201.229492], [56.446468, 5721.725586], [57.07066, 29390.513672], [57.278111, 5372.61377], [58.966301, 4289.23584], [60.056469, 49060.917969], [61.431728, 4495.271484], [62.1605, 8394.837891], [62.162361, 46999.996094], [62.165932, 322348.6875], [67.054962, 77686.742188], [69.070557, 59617.558594], [70.065689, 11166.744141], [71.08622, 28903.244141], [73.064262, 9302.375977], [75.373573, 4139.983887], [79.054947, 38722.699219], [81.06559, 7290.364258], [81.07045, 219095.921875], [82.065559, 7741.097168], [83.081467, 8211.641602], [83.086121, 109362.03125], [84.081299, 860009.1875], [85.065262, 89302.742188], [85.101517, 9941.722656], [86.096916, 275420.8125], [91.054688, 13070.283203], [92.548981, 21558.1875], [92.555382, 11788.681641], [93.07032, 70414.609375], [95.04937, 8209.396484], [95.079773, 11072.197266], [95.08593, 299966.25], [95.092339, 6817.561523], [97.076424, 13006.648438], [97.101517, 59348.984375], [97.500099, 5686.524414], [99.092148, 9512.699219], [102.091766, 30501.984375], [105.07, 13735.259766], [107.085716, 116137.203125], [109.076263, 11522.458984], [109.101402, 231972.375], [109.109123, 8945.543945], [111.091888, 69500.148438], [111.116821, 38502.390625], [112.075897, 98682.320312], [113.060158, 5597.904785], [114.091423, 5871.861816], [119.085663, 13811.901367], [120.225952, 4968.45166], [121.101257, 128868.617188], [123.11676, 91492.78125], [124.086807, 8092.965332], [125.132591, 16656.033203], [126.102562, 289933.875], [127.086678, 38205.578125], [128.118149, 404425.34375], [129.102188, 87605.734375], [130.078613, 5438.728027], [130.086151, 279214.78125], [130.095886, 12426.75], [133.101166, 15781.754883], [135.116653, 135512.953125], [135.126389, 8907.989258], [136.086746, 40923.433594], [137.070847, 11849.503906], [137.132599, 33183.613281], [139.870468, 12132.458984], [144.089844, 17198.958984], [144.103683, 41216.324219], [144.112946, 2484560.25], [145.144409, 56204.136719], [147.116531, 42561.242188], [149.132172, 164942.203125], [151.148193, 23914.263672], [154.09726, 93988.546875], [155.080917, 25148.849609], [161.132263, 32752.636719], [163.147751, 93607.515625], [165.163818, 14501.518555], [172.092255, 13345.143555], [172.095535, 6617.157227], [172.107666, 425430.28125], [175.148163, 22175.535156], [177.163483, 30597.449219], [179.179108, 10492.394531], [188.126648, 10508.889648], [189.116531, 7731.967285], [189.120728, 5154.175781], [189.134293, 319514.375], [189.163437, 27130.609375], [191.179382, 12307.311523], [193.195465, 10240.756836], [203.179382, 33992.046875], [205.195038, 10802.193359], [207.210602, 22364.962891], [217.195435, 26006.958984], [219.210236, 8115.483398], [221.22934, 6014.755371], [231.209381, 7327.452637], [245.225906, 8611.294922], [247.241821, 9798.519531], [251.140518, 5540.530762], [259.242706, 9407.487305], [261.257416, 19271.634766], [275.273895, 12553.766602], [275.787048, 6112.491211], [289.290985, 9521.935547], [371.365204, 38514.296875], [454.440216, 5857.910645], [456.455902, 84365.609375], [470.435822, 5962.861816], [498.47583, 19208.927734], [499.461334, 57410.996094], [500.445557, 45082.765625], [515.503662, 120682.453125], [517.47168, 13512.370117], [523.475037, 17083.882812], [541.476501, 7059.612793], [542.46814, 59009.785156], [559.311951, 40274.347656], [559.348694, 30088.505859], [559.493225, 6022443.0], [559.632996, 30237.175781], [559.674011, 42976.03125]], "ms2_explained_intensity": 0.5665}, {"metadata": {"COMPOUND_NAME": "Agmatine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "501.488000", "EXACTMASS": "500.482", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCCN)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H60N4/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36(30(34)35)20-7-6-19-33)15-17-31(24,4)29(26)16-18-32(27,28)5/h22-29H,6-21,33H2,1-5H3,(H3,34,35)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427321", "EXTRACTSCAN": "1935", "SCANS": "824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "824", "INCHIAUX": "BQMZXEUHQYHDRD-QKQRDVNLSA-N", "FORMULA": "C32H60N4", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0w2c-5900360000-63633f18d2af3194f959"}, "peaks": [[50.46299, 1337.212646], [55.720661, 3478.935547], [56.582401, 1560.208862], [60.92572, 1471.047119], [60.92881, 1420.411987], [69.070396, 2270.358398], [69.368393, 1551.843506], [72.08149, 16746.294922], [81.070328, 6475.633789], [83.085777, 2854.432861], [84.756104, 1536.205444], [92.5485, 3821.813477], [92.554024, 4349.641602], [93.070213, 2310.352539], [95.085983, 6964.160156], [97.076431, 7278.089355], [99.851196, 1715.709961], [105.070267, 1631.94812], [107.085823, 2357.176514], [109.10144, 5209.350586], [114.102783, 66459.742188], [116.070923, 4645.374023], [119.085533, 2471.48584], [121.161629, 1663.616577], [123.116943, 2540.75415], [135.116653, 4409.587402], [146.516388, 1815.722656], [147.116531, 4654.838867], [149.132416, 5011.848633], [161.13205, 4062.116455], [275.426147, 1843.636475], [369.350983, 6876.181641], [442.440033, 41192.601562], [501.495789, 73528.945312]], "ms2_explained_intensity": 0.6446}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.424000", "EXACTMASS": "501.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h20-29,34H,6-19H2,1-5H3,(H,35,36)/t21-,22?,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427322", "EXTRACTSCAN": "1936", "SCANS": "825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "825", "FORMULA": "C32H55NO3", "INCHIAUX": "DIFKNOPVNMPJAJ-ABPXDCQZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-5900080000-3319351a023e44842bd4"}, "peaks": [[51.993439, 2277.272949], [55.055099, 33235.957031], [55.821899, 16466.650391], [55.824921, 132534.21875], [57.068161, 3363.115967], [57.070759, 28586.015625], [58.065788, 2717.700928], [61.74477, 2055.285156], [63.236259, 2166.37207], [67.051537, 4993.443359], [67.054962, 69831.359375], [68.046669, 3097.746338], [68.050201, 57581.777344], [68.724609, 2473.613281], [68.778687, 2922.376221], [69.070602, 65520.464844], [69.936493, 2218.312744], [70.073807, 2260.803467], [71.08625, 33513.292969], [71.089897, 4246.984375], [73.473068, 2421.93042], [74.010818, 2174.473389], [79.054863, 31822.878906], [80.168869, 2589.289307], [80.456177, 2661.94458], [81.070473, 246354.5625], [81.07428, 4032.375732], [82.073776, 9446.962891], [83.086098, 117002.367188], [83.09108, 4423.904297], [85.097198, 2625.975342], [85.101639, 15293.401367], [86.05304, 3736.593018], [86.06057, 355104.75], [91.054497, 17028.439453], [92.549713, 16379.943359], [92.556099, 6108.754395], [93.070396, 83342.890625], [93.962547, 2569.187988], [95.049522, 3113.016357], [95.085953, 338770.21875], [96.089142, 5308.052246], [97.101562, 67910.359375], [98.105049, 3490.122803], [105.070107, 15605.530273], [107.078369, 3759.965332], [107.085823, 128778.015625], [109.093521, 5221.119141], [109.101418, 267810.46875], [110.104767, 5665.334473], [111.116997, 45065.335938], [111.332657, 2519.176025], [114.055222, 22219.578125], [117.286743, 2802.781738], [119.085709, 18508.5625], [121.092377, 6185.224609], [121.101257, 163039.5], [122.105179, 2811.464844], [123.11689, 134642.484375], [123.126083, 3161.69165], [125.132347, 18026.578125], [125.603973, 5052.651367], [126.416344, 2967.022461], [130.049896, 18468.220703], [132.044769, 7229.023438], [132.065445, 933081.8125], [133.068939, 6350.570801], [133.101151, 28797.882812], [135.116699, 198768.515625], [135.132248, 3882.444824], [136.120041, 5424.372559], [137.132294, 52092.34375], [137.141968, 4343.931152], [139.147934, 3461.936523], [147.116638, 51262.28125], [147.128387, 2645.710693], [148.119354, 5821.291992], [149.13237, 215262.703125], [150.135376, 3493.829346], [151.147964, 31967.990234], [161.132278, 35514.421875], [162.13591, 10943.352539], [163.147934, 123651.617188], [163.161957, 2968.998291], [165.163681, 18525.289062], [175.147812, 33563.980469], [176.151443, 5614.511719], [177.163696, 48607.1875], [179.179398, 15477.742188], [182.41095, 2563.264893], [184.653595, 2950.595947], [189.163437, 48413.15625], [191.178864, 14206.344727], [193.194443, 29368.900391], [203.179352, 58041.84375], [204.181686, 3523.729736], [205.19516, 15834.138672], [207.21022, 14894.141602], [215.178329, 3731.493652], [216.183411, 3447.727051], [217.194839, 38017.507812], [219.211044, 16507.728516], [221.225861, 4380.836914], [229.193375, 4067.504639], [231.20932, 15525.444336], [233.225677, 7255.423828], [235.240524, 4392.472168], [245.226242, 12691.147461], [247.241821, 9335.896484], [259.241211, 9453.958008], [261.257202, 24921.302734], [273.258514, 3342.467285], [275.272491, 16066.797852], [287.273071, 5082.566406], [289.288177, 9007.680664], [291.59848, 2771.729004], [315.303925, 4907.458008], [335.562683, 2824.620605], [369.350891, 3964.100342], [370.354218, 11254.193359], [371.364532, 91311.421875], [379.555908, 3080.860352], [456.222443, 2660.795898], [456.420868, 3977.275391], [502.424286, 2525834.5], [502.576965, 12854.608398], [503.426727, 8546.455078]], "ms2_explained_intensity": 0.5764}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.424000", "EXACTMASS": "501.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h20-29,34H,6-19H2,1-5H3,(H,35,36)/t21-,22?,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427323", "EXTRACTSCAN": "1937", "SCANS": "826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "826", "FORMULA": "C32H55NO3", "INCHIAUX": "DIFKNOPVNMPJAJ-ABPXDCQZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-5900070000-7c097ff5b0238e32a356"}, "peaks": [[50.16769, 9190.902344], [55.055061, 166692.296875], [55.600658, 10968.469727], [55.82188, 91763.226562], [55.824909, 703778.0], [57.068218, 11043.253906], [57.07074, 143323.15625], [58.065861, 13481.662109], [60.762169, 11659.796875], [65.039497, 11547.115234], [67.051529, 21980.154297], [67.054947, 333812.25], [68.050179, 376045.59375], [69.066856, 16644.925781], [69.070587, 349515.65625], [71.086243, 134733.515625], [79.054802, 178871.421875], [81.070457, 1162205.875], [81.07431, 18275.896484], [83.086082, 725523.5], [83.091118, 28053.171875], [85.101852, 65650.25], [86.060547, 2144013.5], [86.064812, 30060.587891], [91.054527, 65460.480469], [92.552742, 77806.203125], [93.070343, 446595.78125], [95.0495, 18012.615234], [95.08593, 1825528.0], [97.096809, 11250.584961], [97.101547, 367090.25], [100.795692, 12498.588867], [105.070236, 119237.125], [107.078323, 19711.744141], [107.085793, 626898.1875], [107.09333, 12075.523438], [109.093681, 31529.583984], [109.101402, 1428382.375], [111.117111, 247864.890625], [114.055153, 111732.3125], [117.601639, 11199.84668], [119.085693, 74422.0625], [121.092407, 27536.023438], [121.101227, 793823.5], [121.11026, 15304.323242], [123.107582, 28340.201172], [123.116814, 726336.0625], [123.126167, 25274.685547], [125.132477, 91544.3125], [125.603401, 21952.742188], [130.050003, 50016.582031], [132.06543, 5901717.0], [133.100967, 143899.046875], [135.116699, 1076922.25], [135.127884, 15529.185547], [137.122635, 23062.431641], [137.13237, 284290.65625], [147.116577, 197398.078125], [149.132339, 1136564.25], [151.147873, 191282.59375], [161.132172, 183088.25], [162.987305, 12043.696289], [163.133881, 20973.396484], [163.137527, 15249.651367], [163.147812, 752030.3125], [163.162048, 20179.263672], [165.162964, 108408.515625], [175.147797, 135515.75], [177.163589, 265344.65625], [179.178894, 86460.75], [189.163376, 266481.25], [191.17894, 84992.609375], [193.195038, 133014.140625], [203.179123, 317246.125], [205.194885, 100942.84375], [207.210983, 107691.554688], [215.179047, 15307.850586], [217.175903, 16749.757812], [217.194855, 178807.609375], [219.210754, 85074.234375], [221.226822, 27377.667969], [231.210724, 78293.257812], [233.226227, 39294.214844], [235.241989, 20561.474609], [245.225143, 88961.195312], [247.061386, 12178.630859], [247.240936, 62726.085938], [259.241882, 52214.898438], [261.257233, 135608.921875], [275.273315, 53253.617188], [287.273132, 26709.802734], [289.287445, 63414.085938], [306.364716, 12888.681641], [315.303772, 17244.822266], [329.321289, 24658.990234], [371.366302, 391425.5], [381.349762, 28847.583984], [456.138916, 11518.03418], [456.417725, 37558.140625], [502.424286, 13342601.0], [502.577271, 79402.976562]], "ms2_explained_intensity": 0.5967}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.414000", "EXACTMASS": "519.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H53NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-14,23-24,27-32,36H,9-11,15-22H2,1-5H3,(H,37,38)/t24-,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427324", "EXTRACTSCAN": "1938", "SCANS": "827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "827", "FORMULA": "C35H53NO2", "INCHIAUX": "VYAMPHDWGXJLGI-GBIAQIAWSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-00di-2911000000-1910691be9ff1737f843"}, "peaks": [[57.070511, 2499.500488], [58.8853, 1899.506592], [67.05471, 2644.91626], [69.070427, 5823.430176], [71.086166, 3176.155029], [79.054817, 3683.98877], [80.043411, 2270.680908], [81.070503, 11610.675781], [81.637444, 1673.008179], [83.086243, 4618.776855], [85.101532, 2103.464844], [91.054512, 4708.139648], [92.54908, 10360.891602], [92.555679, 6795.328125], [93.070389, 11457.139648], [95.085861, 17028.896484], [97.101608, 2377.346924], [105.070198, 16266.348633], [107.085861, 10484.739258], [109.101379, 11272.414062], [111.117027, 4411.656738], [117.070007, 2829.220947], [119.085541, 8397.040039], [121.064873, 70977.9375], [121.101562, 8994.759766], [123.116859, 6428.571777], [129.070129, 2497.055664], [131.085464, 9437.72168], [131.301773, 2173.272949], [132.065491, 5108.760742], [133.067886, 2037.889771], [133.10112, 6670.119141], [135.116638, 8262.679688], [137.132202, 2294.803955], [138.091125, 34065.996094], [143.085312, 6526.13623], [145.100967, 12296.011719], [147.116516, 7684.636719], [149.132065, 7723.993652], [151.147888, 3082.979248], [156.102814, 2249.254883], [157.101212, 17589.623047], [159.116592, 7960.121094], [161.131897, 6650.31543], [163.147797, 5238.634277], [169.100845, 2264.683838], [171.116592, 8654.891602], [173.13208, 5459.662109], [177.126312, 2123.351074], [177.162796, 2081.097168], [179.179657, 3217.14502], [183.115601, 3169.592041], [185.132019, 4850.269531], [187.147507, 2833.990967], [189.126968, 2472.361816], [189.164139, 2697.446289], [197.132446, 5380.048828], [199.148087, 5174.430176], [201.164047, 3228.743896], [205.194962, 2824.995117], [213.16333, 4607.425781], [226.913269, 2290.837646], [229.15834, 3271.305664], [230.575089, 2242.731445], [239.179504, 4461.822266], [245.225815, 3258.864502], [247.164886, 1893.948608], [247.241486, 4979.768555], [253.193985, 3546.653809], [261.257751, 3327.915771], [312.535522, 1851.727539], [325.287079, 8148.92334], [351.344208, 1841.379395], [355.296021, 2655.723145], [365.318909, 27520.732422], [383.329407, 24683.322266], [520.363403, 6479.388672], [520.419861, 27233.353516]], "ms2_explained_intensity": 0.8632}, {"metadata": {"COMPOUND_NAME": "2-phenylglycine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "520.414000", "EXACTMASS": "519.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H53NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-14,23-24,27-32,36H,9-11,15-22H2,1-5H3,(H,37,38)/t24-,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427325", "EXTRACTSCAN": "1939", "SCANS": "828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "828", "FORMULA": "C35H53NO2", "INCHIAUX": "VYAMPHDWGXJLGI-GBIAQIAWSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=N][Ring2][Ring1][#Branch2][C]", "SPLASH": "splash10-02ms-3911010000-b65f1bc82e50277bbdf1"}, "peaks": [[53.039291, 7694.231445], [55.052631, 5839.116211], [55.055038, 56078.355469], [56.05019, 13092.831055], [57.070728, 51642.886719], [57.823669, 71764.890625], [65.039101, 5497.914551], [67.051651, 5487.798828], [67.054977, 100346.796875], [69.057877, 5553.414551], [69.07058, 112373.0], [70.065727, 6060.54541], [71.086258, 58923.808594], [77.039284, 8586.301758], [79.050194, 5906.235352], [79.054817, 139444.84375], [81.070473, 530617.8125], [81.074654, 5680.036133], [81.075523, 7922.233398], [83.081482, 8091.262207], [83.086082, 124583.945312], [85.101738, 31911.707031], [91.049141, 7529.326172], [91.054657, 105327.5], [92.547363, 8399.351562], [92.553642, 22461.560547], [93.064438, 8906.619141], [93.070343, 220252.6875], [95.049393, 18294.466797], [95.085953, 463416.4375], [95.091019, 6926.335938], [95.092239, 8651.854492], [96.081413, 5284.523438], [97.095711, 5968.452637], [97.101601, 108426.640625], [99.561348, 3756.62915], [104.049637, 17386.296875], [105.070152, 266805.90625], [106.065376, 66260.070312], [107.04245, 6925.483398], [107.049423, 101339.445312], [107.078323, 6068.058594], [107.085777, 244217.671875], [107.091476, 4182.41748], [109.101418, 386876.21875], [111.117081, 80755.335938], [115.054123, 9781.086914], [117.070084, 27154.507812], [119.076859, 7251.876953], [119.08564, 260863.46875], [119.091942, 4217.16748], [119.094566, 5030.395996], [119.540916, 3951.962891], [121.101288, 209222.34375], [121.108543, 4211.612305], [122.097366, 4297.616699], [123.116867, 174763.34375], [123.454781, 4046.490234], [125.132538, 35552.675781], [131.085434, 53435.953125], [133.085892, 6583.130371], [133.101059, 259913.140625], [135.04393, 563915.1875], [135.116699, 519321.125], [135.124496, 9879.737305], [137.132263, 69546.664062], [139.148575, 4412.546875], [144.080704, 78593.460938], [144.091339, 3159.728516], [145.101105, 94523.3125], [147.104507, 8624.234375], [147.116623, 565975.3125], [149.13237, 254538.46875], [150.055664, 5957.813477], [151.147919, 54350.398438], [152.070404, 340549.46875], [153.162827, 4619.469238], [158.108826, 5323.214355], [159.116699, 99772.929688], [161.132248, 681455.9375], [163.135117, 7879.526855], [163.147858, 94523.3125], [164.070236, 4714.59082], [165.163498, 49389.359375], [173.132263, 69734.796875], [175.147903, 251515.265625], [175.163452, 9519.803711], [177.163681, 44737.019531], [179.179321, 45183.160156], [186.137711, 4899.872559], [187.14798, 73358.554688], [189.163635, 101926.929688], [190.086014, 253962.171875], [191.179306, 26712.294922], [193.19516, 50836.570312], [197.176453, 4758.064453], [199.148987, 7394.190918], [200.157028, 5584.749512], [201.163437, 113520.234375], [203.179169, 90752.890625], [205.19487, 45806.222656], [207.210297, 32567.451172], [215.179077, 141608.703125], [217.194565, 58017.683594], [219.21051, 57090.238281], [221.226395, 12501.160156], [229.194824, 66875.460938], [231.210358, 14823.588867], [232.133194, 9604.509766], [233.225998, 57848.808594], [235.241821, 7700.27002], [241.195099, 6255.321289], [243.210327, 119898.25], [243.235107, 6599.273438], [245.225388, 23231.347656], [247.241837, 41642.855469], [255.209793, 7182.308594], [257.225891, 86269.390625], [259.241455, 81175.875], [261.256592, 20671.560547], [271.243561, 8897.861328], [273.256683, 47285.625], [275.272583, 8772.847656], [285.257538, 11308.801758], [287.272522, 68260.9375], [299.273193, 14741.280273], [301.289398, 17922.267578], [313.28772, 20163.300781], [327.304504, 18106.833984], [369.350708, 804945.625], [370.35202, 9185.658203], [372.35321, 4407.694824], [384.361664, 5821.191406], [386.379456, 8388.098633], [474.408997, 16138.915039], [520.414062, 1339285.625], [521.415466, 6585.844238]], "ms2_explained_intensity": 0.8392}, {"metadata": {"COMPOUND_NAME": "Taurine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "496.381000", "EXACTMASS": "495.375", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H53NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30H,6-19H2,1-5H3,(H,31,32,33)/t21-,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427326", "EXTRACTSCAN": "1940", "SCANS": "829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "829", "FORMULA": "C29H53NO3S", "INCHIAUX": "BUSVYYKECRDCDP-LCAPWBFGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-002b-3910200000-7eaf99d50a4947af1078"}, "peaks": [[53.417561, 1735.409912], [55.055161, 10497.234375], [55.15337, 12189.55957], [56.45245, 1555.658813], [57.070621, 9183.668945], [63.089581, 1897.077637], [67.05497, 19567.587891], [69.07061, 19464.851562], [71.08609, 6727.004883], [79.054741, 9536.555664], [81.070457, 70051.4375], [83.086082, 31945.341797], [85.101883, 3495.278076], [86.097183, 2065.446045], [87.414284, 3568.039551], [88.601486, 1911.404053], [89.060127, 3648.138916], [91.054863, 1722.335449], [92.551323, 13980.801758], [93.070358, 23606.365234], [95.085953, 86218.90625], [97.101479, 22797.972656], [105.07003, 8869.142578], [105.076553, 1768.700806], [106.07341, 5722.835449], [107.085747, 36605.320312], [108.01165, 15410.640625], [109.101433, 74267.84375], [111.117043, 16991.869141], [115.183434, 2301.602783], [116.070671, 6723.833496], [119.08532, 4769.07373], [121.101257, 43109.949219], [123.099564, 2200.459717], [123.108521, 3862.293701], [123.116867, 39577.542969], [125.132561, 9518.572266], [126.021942, 323608.0], [126.041237, 2674.095215], [133.085938, 5732.391602], [133.101151, 5236.625488], [135.116684, 67814.820312], [135.12645, 4198.377441], [137.132355, 16193.59082], [147.116776, 11725.639648], [149.122696, 1642.650757], [149.132309, 75962.984375], [151.148254, 14065.90625], [161.132629, 16492.398438], [163.134125, 1761.577637], [163.147797, 43736.175781], [163.160263, 3006.363281], [165.164017, 10693.77832], [175.148209, 6867.74707], [177.163269, 17408.115234], [179.179321, 7138.720215], [182.407867, 2260.404053], [182.940155, 1963.252563], [189.163696, 18519.007812], [191.179214, 7933.07373], [193.19545, 6049.414062], [203.178818, 24196.558594], [205.194977, 8680.756836], [207.210541, 7888.756348], [217.195023, 13064.297852], [219.210876, 5485.766113], [221.227325, 2878.558105], [229.156601, 1966.481445], [231.210754, 5301.353027], [245.226074, 7736.492676], [247.242081, 4101.187012], [257.225067, 2223.764404], [259.242249, 3071.364258], [261.257263, 8855.475586], [274.21524, 2002.259277], [275.272675, 5170.942871], [289.287933, 3776.213867], [291.244537, 2971.408691], [371.366516, 45997.300781], [381.350342, 3127.751953], [385.29425, 2253.740479], [447.11264, 2116.702148], [496.381165, 245728.21875], [496.466919, 32499.044922], [505.697418, 2207.291748]], "ms2_explained_intensity": 0.5781}, {"metadata": {"COMPOUND_NAME": "Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.460000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427327", "EXTRACTSCAN": "1941", "SCANS": "830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "830", "FORMULA": "C33H59NO2", "INCHIAUX": "BHFAQOFLCFORHF-AXNHSKJXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0uea-5910030000-8aa712c5269b95d3d412"}, "peaks": [[53.039471, 12166.948242], [55.05505, 142256.28125], [55.822189, 14275.419922], [55.824749, 80233.023438], [55.828911, 277489.78125], [57.070728, 132755.203125], [62.80167, 6952.730469], [67.051582, 18005.369141], [67.054962, 280049.03125], [68.050179, 24214.576172], [69.07061, 285001.96875], [71.082611, 10091.03418], [71.086227, 134831.390625], [73.56189, 8927.848633], [79.054832, 147988.21875], [81.070473, 1073376.125], [81.074493, 11708.044922], [81.075569, 15319.472656], [83.08609, 581736.0], [83.08963, 7332.248535], [83.091232, 19368.5], [84.748444, 7549.792969], [85.101753, 76762.609375], [86.060593, 160714.5], [86.096947, 1176531.375], [86.101379, 12963.141602], [91.054604, 52285.628906], [92.548119, 31322.482422], [92.554688, 56834.316406], [93.070312, 333058.8125], [95.049492, 14142.599609], [95.085953, 1547282.0], [95.090759, 25888.03125], [97.101562, 328015.78125], [97.107841, 13286.975586], [105.070007, 65984.898438], [107.078346, 20150.330078], [107.085777, 553657.4375], [107.091179, 9971.794922], [109.10141, 1253000.25], [111.117073, 276634.96875], [114.055122, 11724.457031], [119.085701, 60613.359375], [121.101257, 737327.75], [121.107773, 15451.826172], [123.107468, 10426.154297], [123.116882, 632306.4375], [123.126282, 14115.847656], [125.132553, 121716.234375], [125.612717, 13930.223633], [129.065308, 8016.230469], [132.06546, 482163.34375], [132.08075, 14203.257812], [132.101822, 2067695.0], [133.100952, 110050.453125], [135.116714, 966505.0], [137.132278, 292951.09375], [138.257599, 8885.953125], [139.147827, 22904.101562], [147.116547, 194488.6875], [149.132339, 1171578.875], [151.148026, 212122.28125], [161.132416, 130087.726562], [163.133698, 16475.279297], [163.147858, 741416.5625], [163.162277, 18752.353516], [165.163773, 131836.0625], [175.147888, 134988.578125], [177.163528, 314307.8125], [177.179077, 16553.941406], [179.179291, 109873.195312], [182.695755, 7986.117676], [189.163605, 231136.296875], [191.17897, 100312.476562], [193.194931, 139544.890625], [200.818085, 9377.816406], [203.17923, 345248.65625], [203.193497, 8056.822754], [205.194855, 109372.234375], [207.210327, 132574.015625], [217.194702, 193207.015625], [219.210342, 114757.679688], [221.226089, 52072.253906], [231.210571, 90678.132812], [233.226349, 45012.566406], [235.241196, 21707.628906], [243.210251, 13849.066406], [245.226242, 115850.554688], [247.24144, 57476.859375], [249.255753, 9694.3125], [258.894897, 8066.961914], [259.241425, 63707.738281], [261.257172, 187593.625], [275.272888, 106746.484375], [287.272614, 18444.976562], [289.287811, 46732.0625], [301.28775, 18107.382812], [310.54245, 8569.873047], [315.304291, 31881.822266], [329.317596, 17558.023438], [370.35614, 12466.532227], [371.366211, 671931.8125], [456.455811, 51691.402344], [502.465393, 4893310.0], [502.581024, 42137.398438], [502.613281, 41040.898438]], "ms2_explained_intensity": 0.7262}, {"metadata": {"COMPOUND_NAME": "Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.461000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427328", "EXTRACTSCAN": "1942", "SCANS": "831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "831", "FORMULA": "C33H59NO2", "INCHIAUX": "BHFAQOFLCFORHF-AXNHSKJXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0uej-6910040000-af86b00644c2fec46742"}, "peaks": [[53.039322, 21087.197266], [54.619801, 15028.150391], [55.05508, 326959.0625], [55.825951, 70233.921875], [55.828991, 553977.625], [57.070751, 227353.0625], [65.039543, 23803.074219], [67.054993, 694526.5], [69.070633, 580016.1875], [71.086227, 280528.25], [77.039421, 19570.408203], [79.050201, 26681.244141], [79.054802, 385904.8125], [81.070503, 2193712.75], [81.075546, 31645.142578], [83.086113, 1142899.25], [83.091164, 43031.074219], [85.101807, 138740.0625], [86.096977, 4198606.0], [91.054718, 73447.070312], [92.54866, 93965.695312], [92.555267, 76242.710938], [93.064468, 42945.605469], [93.070358, 803366.4375], [93.283478, 17496.099609], [95.049316, 37420.007812], [95.085968, 3148553.5], [97.101601, 728917.25], [105.070213, 160962.640625], [107.078453, 41025.171875], [107.085831, 1216809.875], [109.093597, 42956.9375], [109.101433, 2527965.5], [111.11702, 519808.3125], [119.08564, 131988.453125], [121.092323, 46362.535156], [121.101288, 1445755.875], [121.110413, 38914.527344], [121.676842, 18079.517578], [123.107529, 38882.945312], [123.11689, 1301985.25], [123.126122, 42268.722656], [125.132469, 252718.640625], [125.612694, 32711.054688], [132.093994, 90416.882812], [132.101852, 5418029.5], [133.101089, 193180.203125], [135.11673, 1977706.25], [137.132324, 564770.8125], [139.148026, 45997.582031], [147.116669, 379189.125], [147.456329, 16879.685547], [149.123016, 43257.546875], [149.132355, 2316763.0], [151.14798, 419681.28125], [161.132324, 305252.4375], [163.137711, 14419.168945], [163.147858, 1461799.0], [163.161697, 39642.222656], [165.163559, 287392.65625], [175.147934, 216019.8125], [177.163544, 660927.3125], [179.179184, 195379.53125], [189.163696, 533185.0], [191.179123, 242775.09375], [193.194992, 336904.5], [203.179245, 656697.625], [204.059677, 18716.388672], [204.203796, 18307.052734], [205.194855, 241637.609375], [207.21048, 263220.15625], [217.194717, 391240.9375], [217.214523, 33280.691406], [219.210327, 178907.09375], [221.226334, 77782.585938], [225.972717, 18599.783203], [231.210098, 194406.6875], [233.226547, 110644.125], [235.241562, 50258.898438], [243.211563, 22424.820312], [245.225571, 182707.515625], [247.240662, 110034.226562], [249.256851, 42773.109375], [259.241333, 109529.875], [261.257172, 330861.03125], [273.255341, 23500.318359], [275.272675, 214421.765625], [287.272278, 30759.333984], [289.287994, 110634.015625], [301.289062, 50051.449219], [315.30365, 49558.949219], [329.31955, 23551.208984], [371.329254, 13375.304688], [371.366333, 1477533.125], [371.435822, 28284.404297], [456.454681, 75491.085938], [471.888428, 21834.673828], [502.307739, 73984.265625], [502.337677, 45973.214844], [502.460907, 10518892.0], [503.466431, 54334.609375]], "ms2_explained_intensity": 0.7456}, {"metadata": {"COMPOUND_NAME": "Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "524.443000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427329", "EXTRACTSCAN": "1943", "SCANS": "832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "832", "FORMULA": "C33H59NO2", "INCHIAUX": "BHFAQOFLCFORHF-AXNHSKJXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00di-3700090000-fc64eeb5b50c666b6fb4"}, "peaks": [[50.327969, 1637.296509], [50.330238, 1806.725464], [55.055, 2958.595459], [57.860771, 1874.086792], [58.268261, 3933.237305], [58.271381, 23982.203125], [67.054901, 8213.650391], [67.409714, 1814.486206], [69.07061, 8386.001953], [70.367363, 1818.429932], [71.086113, 3778.159424], [74.838257, 1642.157227], [79.054848, 5481.635742], [81.070419, 29248.242188], [83.086159, 15307.619141], [85.102386, 1929.44812], [92.548363, 7221.976562], [92.554939, 9907.632812], [92.751961, 1844.891602], [93.070312, 11255.503906], [95.085968, 38650.621094], [96.089287, 2187.713867], [97.101723, 8301.496094], [103.720757, 1753.269653], [105.070038, 2676.772705], [107.08577, 14374.854492], [109.10141, 33809.183594], [111.117218, 7627.566895], [119.085373, 1869.223022], [121.101143, 18732.599609], [123.11689, 17827.644531], [125.132698, 3684.271484], [126.177391, 2453.763184], [133.101425, 2669.319824], [135.116653, 31946.519531], [136.0392, 17753.142578], [137.132645, 8266.327148], [147.117249, 3947.532227], [149.132324, 31838.076172], [149.142975, 2365.939941], [151.148376, 10140.169922], [154.049622, 88901.5625], [154.083527, 15961.140625], [161.132462, 5505.005859], [163.148087, 18557.728516], [165.163803, 6327.478027], [171.176849, 1898.243896], [175.148483, 3981.138184], [177.163559, 9612.416016], [189.16391, 7859.822754], [190.290588, 2203.491211], [191.178619, 3210.700684], [193.195267, 4623.120117], [203.180176, 8309.753906], [205.19545, 5013.121582], [207.211227, 4131.844727], [217.194977, 4247.741699], [219.211426, 3482.387207], [231.209991, 2265.975586], [245.227737, 3591.315674], [261.258942, 6026.992676], [275.273651, 2584.635498], [285.697296, 2214.725342], [289.291809, 2530.557373], [371.365723, 31891.544922], [386.22226, 2089.318359], [524.444153, 459048.5]], "ms2_explained_intensity": 0.4232}, {"metadata": {"COMPOUND_NAME": "Histamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.446000", "EXACTMASS": "481.44", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3/c1-22(2)7-6-8-23(3)28-11-12-29-27-10-9-24-19-25(34-18-15-26-20-33-21-35-26)13-16-31(24,4)30(27)14-17-32(28,29)5/h20-25,27-30,34H,6-19H2,1-5H3,(H,33,35)/t23-,24?,25?,27+,28-,29+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427330", "EXTRACTSCAN": "1944", "SCANS": "833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "833", "FORMULA": "C32H55N3", "INCHIAUX": "LGHNPRPASUMGHW-KVXNQRQISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001i-4300900000-1bda850bddd49bdee6f9"}, "peaks": [[53.605042, 16120.078125], [61.354591, 1405.390625], [64.302742, 1535.324585], [67.054993, 2481.668457], [69.070557, 5896.58252], [69.6408, 1728.460693], [74.473679, 1589.891602], [79.054619, 2609.998291], [81.070473, 7981.717285], [83.060822, 9188.551758], [83.085899, 4026.968994], [85.470886, 1579.041748], [92.552841, 8237.745117], [93.070396, 3898.59082], [95.060837, 56420.078125], [95.086121, 14835.011719], [97.101891, 1818.198975], [105.070023, 2624.111328], [107.085907, 4844.03418], [109.101273, 9286.870117], [111.116882, 2449.169434], [112.081123, 1564.342163], [112.087143, 67432.632812], [116.070747, 3083.466797], [121.101303, 5485.647949], [123.116867, 4536.930664], [129.89122, 2211.01416], [135.116592, 6504.973145], [137.132492, 3692.261475], [145.101746, 2781.834229], [147.116547, 2668.70874], [149.132324, 7234.624512], [161.1315, 2992.236084], [163.148163, 3542.708008], [182.315353, 1822.674072], [255.209183, 3313.590088], [357.27597, 2227.974365], [482.299927, 2943.973877], [482.446075, 315004.78125], [503.154816, 2366.274902]], "ms2_explained_intensity": 0.3922}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "510.396000", "EXACTMASS": "509.39", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H55NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28H,7-20H2,1-6H3,(H,32,33,34)/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427331", "EXTRACTSCAN": "1945", "SCANS": "834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "834", "FORMULA": "C30H55NO3S", "INCHIAUX": "UOXNTFWLUYXEGR-WHCWVIOUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-01ox-2900040000-cd93e30c9d6228a2dac2"}, "peaks": [[51.109951, 1521.956787], [55.054932, 9403.848633], [56.707588, 2729.251465], [56.710609, 31052.591797], [57.070469, 6972.259277], [58.065941, 11413.517578], [60.309849, 2311.079102], [67.055061, 16165.298828], [69.067833, 1627.371338], [69.07061, 17697.601562], [71.086143, 6638.816406], [79.054863, 10856.755859], [81.065666, 2640.07666], [81.07045, 54803.199219], [83.08609, 29012.123047], [85.10183, 3669.972412], [89.059669, 2523.82251], [92.279518, 2122.195068], [92.550743, 21224.167969], [93.070267, 21606.923828], [95.079781, 2687.44873], [95.08593, 82274.476562], [96.995651, 3616.434814], [97.101532, 20530.845703], [102.450256, 2059.799805], [105.069923, 4517.929199], [107.085739, 33825.433594], [109.101387, 66650.085938], [111.116997, 10965.404297], [119.085426, 2924.438232], [121.101196, 39198.128906], [122.026917, 7206.524414], [123.116943, 33042.46875], [125.132858, 3033.702637], [127.59655, 2837.275146], [133.100815, 5093.85791], [135.116638, 50875.792969], [137.132507, 11929.407227], [140.015106, 4676.44873], [140.037369, 757856.4375], [147.116913, 11147.755859], [149.132294, 51639.425781], [151.147903, 7720.316895], [161.132187, 10704.638672], [163.147812, 32000.570312], [165.163666, 6109.825195], [175.147614, 8030.915039], [177.16362, 8992.270508], [179.179138, 6605.597168], [189.163422, 16077.739258], [191.179047, 2420.512451], [193.194992, 6141.701172], [199.370865, 2379.027344], [203.178787, 12485.240234], [205.194244, 3605.496582], [207.209946, 4853.171875], [217.194397, 5635.044434], [219.21022, 4341.842285], [231.210938, 3666.850586], [235.242401, 2331.284424], [245.227661, 2769.263184], [259.240234, 3734.170898], [261.256744, 3846.026123], [275.271606, 3431.491211], [310.592743, 2153.477539], [315.302246, 2412.329834], [319.937561, 2408.080078], [371.366455, 24872.953125], [505.904205, 2289.385498], [508.80954, 2453.184082], [510.396271, 579794.4375], [510.553375, 4894.233398]], "ms2_explained_intensity": 0.3349}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "527.423000", "EXACTMASS": "509.39", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H55NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28H,7-20H2,1-6H3,(H,32,33,34)/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427332", "EXTRACTSCAN": "1946", "SCANS": "835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "835", "FORMULA": "C30H55NO3S", "INCHIAUX": "UOXNTFWLUYXEGR-WHCWVIOUSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03dl-2900070000-f49d94a4caf6872f00f1"}, "peaks": [[55.054901, 4407.101562], [56.707649, 2903.253906], [56.710609, 32098.96875], [57.070438, 3131.825684], [58.065929, 4115.263672], [59.334461, 1764.595337], [67.054848, 11161.541992], [69.070374, 8770.482422], [71.086067, 5818.379395], [79.054787, 5053.623047], [81.070503, 37434.417969], [83.086037, 16673.388672], [92.552452, 9289.868164], [93.070251, 11829.438477], [95.079887, 2549.464844], [95.085968, 53928.902344], [97.101608, 9576.588867], [105.069893, 2372.386719], [107.085518, 18513.029297], [108.510002, 1941.353882], [109.101387, 44462.703125], [111.11705, 6226.321289], [120.093613, 1948.211426], [121.101318, 23916.501953], [122.026993, 2696.005615], [123.116798, 17175.332031], [125.132584, 2784.653564], [133.101242, 2122.813721], [135.116898, 30260.46875], [137.132431, 7374.43457], [137.551208, 2116.369873], [140.015045, 2772.501953], [140.037415, 494638.15625], [147.116776, 8623.853516], [149.13237, 33269.234375], [151.147644, 4060.109619], [161.131882, 7316.196777], [163.147964, 21997.023438], [165.163467, 3274.234619], [175.147736, 5877.730469], [177.163635, 8266.251953], [179.179459, 4253.118652], [189.163254, 9607.642578], [193.194794, 2970.27002], [194.037384, 2578.477539], [196.033615, 1896.476807], [203.179245, 10541.339844], [205.194275, 3143.084229], [217.194321, 4188.95459], [219.210938, 3426.669922], [231.210327, 2601.133545], [261.257416, 3870.635254], [369.350433, 3874.455322], [371.368073, 12721.875977], [420.911591, 2360.656738], [498.623352, 2292.634277], [510.396484, 614424.8125], [516.439941, 2629.823486], [527.420959, 3166.06665], [545.223145, 2100.356689]], "ms2_explained_intensity": 0.9541}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.450000", "EXACTMASS": "507.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-10,12-13,24-25,27-28,30-33,36-37H,6-8,11,14-23H2,1-5H3/t25-,27?,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427333", "EXTRACTSCAN": "1947", "SCANS": "836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "836", "FORMULA": "C35H57NO", "INCHIAUX": "ZXXNRTBFBVQOBA-XWUVXGAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0ab9-3900060000-4f462d9cfde572aa2bae"}, "peaks": [[50.01609, 11187.162109], [53.03933, 17571.363281], [55.052681, 19204.65625], [55.055069, 216796.828125], [56.489792, 30160.298828], [56.491329, 97334.710938], [56.494411, 809145.3125], [57.070709, 146692.359375], [59.490189, 9227.176758], [64.185333, 11736.957031], [65.039177, 16803.638672], [67.05497, 404692.875], [69.066818, 12795.067383], [69.07061, 305694.65625], [71.083237, 14442.842773], [71.08625, 157380.90625], [74.786774, 11828.532227], [76.39267, 10167.344727], [76.719727, 10179.208008], [77.039078, 26378.740234], [79.054817, 213646.875], [81.070473, 1259374.375], [81.074463, 14983.664062], [81.075592, 20446.671875], [83.086067, 713927.9375], [83.091164, 26318.492188], [85.101677, 56003.410156], [91.054649, 222930.328125], [92.550438, 75087.617188], [93.07032, 759211.4375], [95.04969, 84138.8125], [95.085953, 1883781.375], [97.10154, 364321.5], [103.054573, 205804.640625], [105.04493, 27439.695312], [105.070236, 90951.132812], [107.078323, 16246.650391], [107.085808, 721618.5625], [107.091347, 15613.336914], [109.101402, 1376586.75], [111.117073, 230943.671875], [119.085663, 95117.648438], [121.046677, 64487.320312], [121.050377, 46453.777344], [121.064873, 8968865.0], [121.08284, 65224.9375], [121.101143, 751793.75], [123.107643, 25852.689453], [123.116829, 673998.1875], [123.126152, 14239.606445], [125.132477, 99654.757812], [127.10965, 27981.224609], [130.283737, 11852.079102], [133.10112, 117196.304688], [135.116669, 1000203.375], [136.075623, 49068.863281], [137.132339, 271374.5625], [138.091156, 1376201.0], [147.116684, 184299.71875], [149.123459, 23922.164062], [149.132309, 1104808.625], [151.147858, 151980.703125], [160.299011, 13467.1875], [161.132339, 163554.15625], [163.133804, 21544.703125], [163.137222, 13628.398438], [163.147812, 655305.3125], [163.161819, 22393.208984], [165.16362, 110255.335938], [170.399628, 12034.973633], [175.147903, 128619.203125], [177.163467, 245341.734375], [179.17923, 82274.570312], [189.163437, 235689.8125], [191.179001, 89313.320312], [193.194992, 95921.203125], [203.179306, 305950.8125], [205.195618, 72206.3125], [207.210739, 86832.78125], [217.194702, 187584.703125], [219.210754, 49409.441406], [221.226273, 30498.277344], [231.210602, 81525.742188], [233.226089, 32165.830078], [235.241592, 24123.46875], [245.225342, 58679.667969], [247.241776, 58106.191406], [259.24173, 40857.886719], [261.256897, 117168.359375], [275.272461, 73697.960938], [289.28717, 39402.253906], [301.288879, 14696.716797], [315.304474, 18468.283203], [329.318665, 14504.517578], [371.366089, 319934.5625], [388.393311, 54772.066406], [508.29187, 86364.210938], [508.325226, 52695.042969], [508.450531, 14939983.0], [508.57132, 83865.242188], [508.606995, 94163.335938]], "ms2_explained_intensity": 0.5945}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.409000", "EXACTMASS": "594.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H54N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9-10,14,20,22-23,26-31,37,39H,6-8,11-13,15-19,21H2,1-5H3,(H,40,41)/t23-,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427334", "EXTRACTSCAN": "1948", "SCANS": "837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "837", "FORMULA": "C36H54N2O5", "INCHIAUX": "RTDMKPRNPZKTNG-KJODFTMYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0292-2922000000-425193deddf5263b79b2"}, "peaks": [[53.493839, 1902.699097], [53.7841, 1805.039673], [55.054951, 7150.466797], [57.070549, 6178.524414], [57.647709, 1723.042847], [67.054932, 15474.762695], [69.07061, 16358.861328], [69.44101, 1864.657349], [71.086014, 6593.280273], [79.054779, 14347.553711], [79.800529, 1789.162231], [81.070427, 42123.816406], [83.086067, 20204.728516], [85.101807, 5433.643555], [89.316628, 1944.54541], [91.054657, 14268.46875], [92.547218, 5286.264648], [92.553352, 21218.941406], [93.070358, 27548.285156], [95.085899, 61318.882812], [97.101486, 15743.376953], [105.070129, 36025.488281], [107.085777, 35465.5625], [109.101418, 61470.007812], [109.107422, 1535.382935], [111.117088, 14146.505859], [114.302788, 2135.055664], [119.085609, 36918.699219], [121.101257, 36306.570312], [123.11692, 28010.601562], [125.13237, 6038.630859], [131.08551, 5667.779297], [133.10112, 43305.0625], [135.106293, 3202.483398], [135.116699, 74305.734375], [135.124863, 1686.005615], [137.132126, 11765.754883], [145.100677, 11181.740234], [147.116577, 98364.28125], [149.132263, 49832.195312], [151.147873, 5406.461914], [155.117752, 12786.657227], [156.121063, 3190.89209], [159.116592, 18533.253906], [161.121246, 2556.101074], [161.132172, 117179.195312], [162.13591, 6168.309082], [163.147583, 14864.589844], [165.16362, 8959.359375], [172.143738, 3635.558594], [173.132462, 9735.356445], [175.147827, 52767.605469], [177.163574, 7918.864746], [179.179291, 10060.240234], [181.060989, 3939.354004], [187.1474, 12313.479492], [189.163589, 17908.314453], [191.179901, 3438.923828], [193.194473, 8969.257812], [199.149582, 2615.049316], [201.163345, 18711.560547], [203.17897, 16667.382812], [205.194885, 7646.0625], [207.209885, 4335.73584], [215.178909, 26669.697266], [217.194778, 12270.539062], [219.211014, 11611.451172], [227.065552, 3059.5896], [229.194122, 14055.698242], [231.210022, 3382.945312], [233.225739, 16045.777344], [243.210312, 22448.365234], [245.226822, 4257.893555], [246.185196, 2974.73999], [247.189468, 4257.296387], [247.219803, 2425.813965], [247.240936, 12655.299805], [257.226593, 14831.633789], [259.240906, 17247.701172], [261.257629, 5409.44043], [261.619446, 2254.225586], [273.257385, 8988.28125], [274.561096, 2432.883789], [287.272552, 12252.295898], [313.288055, 2851.422852], [347.096405, 2783.421875], [360.263977, 7293.343262], [361.265717, 8234.831055], [369.350586, 172012.5], [370.352478, 2633.098389], [585.163147, 3151.605957]], "ms2_explained_intensity": 0.933}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "595.409000", "EXACTMASS": "594.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H54N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9-10,14,20,22-23,26-31,37,39H,6-8,11-13,15-19,21H2,1-5H3,(H,40,41)/t23-,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427335", "EXTRACTSCAN": "1949", "SCANS": "838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "838", "FORMULA": "C36H54N2O5", "INCHIAUX": "RTDMKPRNPZKTNG-KJODFTMYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-00l2-3921010000-1c07d909c8b52272925b"}, "peaks": [[52.654881, 2148.851562], [53.733608, 2241.252686], [55.055092, 15132.884766], [57.070782, 15750.765625], [60.010159, 2076.802734], [66.156578, 13435.045898], [67.054977, 35547.945312], [69.067268, 3380.725342], [69.07061, 44014.621094], [71.086189, 17234.851562], [74.991211, 2095.431641], [79.054779, 37435.007812], [81.063393, 2811.612793], [81.065643, 6264.377441], [81.070488, 180970.65625], [81.074387, 2389.549561], [81.583023, 2122.325684], [82.552498, 2337.95752], [83.081497, 3345.774414], [83.086159, 52036.183594], [85.043327, 2593.482178], [85.101768, 9401.612305], [85.927544, 2097.938965], [91.054703, 38401.308594], [92.550957, 17908.121094], [93.07032, 81795.046875], [95.049454, 7554.760254], [95.079712, 5715.857422], [95.085938, 155950.921875], [95.092438, 2694.608643], [97.096397, 3480.518311], [97.101639, 33261.511719], [105.070168, 102539.242188], [107.085793, 102464.585938], [109.10141, 112471.304688], [109.108887, 4808.175293], [111.117104, 32847.445312], [117.045151, 4086.98877], [117.069923, 7802.458496], [119.077133, 2463.586914], [119.085632, 95082.820312], [121.101196, 72981.25], [123.116867, 51917.347656], [123.12513, 4578.458008], [125.132553, 16258.880859], [125.925507, 2452.503906], [128.262772, 2710.479248], [131.085297, 19742.716797], [133.10112, 93497.078125], [135.055542, 4417.066895], [135.101379, 3487.848389], [135.116714, 208684.921875], [136.039566, 3109.622314], [137.132324, 20534.039062], [145.101074, 39388.59375], [147.107773, 2944.750977], [147.116653, 156924.03125], [147.128799, 5308.59668], [148.039139, 7116.910645], [149.123383, 1456.942017], [149.132355, 84339.140625], [151.147949, 18252.140625], [152.034042, 74910.0], [155.117615, 13204.808594], [156.121796, 3807.867676], [159.11676, 39094.835938], [161.132263, 255692.9375], [162.136063, 4501.139648], [162.809113, 2633.80957], [163.147919, 34473.421875], [164.034271, 7086.952637], [165.163345, 13095.791016], [168.028809, 23037.03125], [172.143967, 4686.44873], [173.132339, 24170.945312], [175.147827, 85865.6875], [177.163254, 12589.4375], [179.179123, 11567.706055], [181.047501, 2112.194092], [181.060455, 142497.0], [187.147995, 28968.140625], [189.163666, 41289.894531], [191.17981, 10963.506836], [192.779556, 2657.85498], [193.194641, 16552.722656], [199.04007, 2372.233398], [201.163559, 39819.773438], [203.179535, 30263.755859], [205.194611, 15024.850586], [207.210892, 14701.40332], [210.039795, 12040.569336], [215.179428, 48367.820312], [217.194962, 17757.662109], [219.07605, 50289.128906], [219.210312, 18972.291016], [221.227081, 3580.762695], [224.517746, 2678.661133], [227.065872, 84672.421875], [227.089569, 3159.743896], [229.194458, 23450.535156], [231.210846, 5788.931152], [233.09111, 3542.248779], [233.2258, 25743.90625], [243.210693, 38519.386719], [245.22699, 9521.801758], [247.187637, 2674.749756], [247.241943, 15495.629883], [249.822586, 3106.826172], [255.210739, 3007.723633], [257.225311, 29437.638672], [259.24176, 24284.453125], [261.257446, 7257.656738], [265.052612, 5120.855469], [265.081421, 119823.8125], [271.240479, 3520.496582], [273.258362, 11588.758789], [279.09671, 6905.354492], [285.257294, 3913.81958], [287.27243, 25627.484375], [301.287598, 5156.603516], [307.12915, 4253.304688], [313.28949, 7549.528809], [327.304108, 12009.691406], [360.263397, 4898.889648], [361.265808, 5607.96875], [369.313416, 4562.091797], [369.350677, 291685.46875], [370.354279, 4251.049316], [382.931396, 2836.199951], [420.65329, 3495.423584], [474.376404, 5901.281738], [510.477142, 2723.548584], [595.409302, 286485.3125], [596.414673, 9845.693359]], "ms2_explained_intensity": 0.8724}, {"metadata": {"COMPOUND_NAME": "Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-30(34)36-39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H,37,38)(H3,34,35,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427336", "EXTRACTSCAN": "1950", "SCANS": "839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "839", "INCHIAUX": "KKYPJTVWYHKAQO-BZTGRSCLSA-N", "FORMULA": "C32H58N4O3", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052p-1900060000-1d875e60f4071bdd95df"}, "peaks": [[50.537701, 1892.341919], [55.055069, 2369.889404], [56.263081, 2954.623047], [56.26606, 30542.347656], [57.07058, 5169.293457], [60.82888, 22189.568359], [63.89481, 1858.527954], [67.054993, 2827.380371], [69.070412, 8780.695312], [69.152687, 1871.197632], [70.713516, 1907.380981], [71.086014, 4146.642578], [79.05471, 8442.219727], [81.07045, 56935.117188], [83.085907, 9508.255859], [85.101357, 2806.25415], [88.22934, 1913.514404], [91.054459, 9048.414062], [92.347321, 1925.738159], [92.550758, 10055.976562], [93.070312, 19628.232422], [95.079948, 2507.0271], [95.085983, 39423.074219], [97.101486, 6062.339844], [105.070259, 14588.841797], [107.085861, 19118.445312], [109.101357, 21342.583984], [111.116966, 4229.181152], [117.069656, 13444.478516], [118.065071, 5489.216797], [119.085457, 14198.964844], [121.101219, 14382.458008], [123.116676, 12109.633789], [131.085129, 5821.484375], [132.080856, 9375.018555], [133.101028, 18756.103516], [135.116776, 18493.699219], [136.036514, 7991.04541], [137.132126, 3980.955078], [138.052353, 364981.1875], [143.0728, 6117.299316], [144.056992, 4667.424316], [144.080597, 645367.125], [145.065094, 2894.303223], [145.101196, 5903.646484], [147.116745, 25597.152344], [149.132431, 16130.773438], [151.148026, 5201.929688], [157.573975, 2167.048096], [159.11644, 12424.819336], [159.187363, 2233.921143], [161.107132, 18054.349609], [161.132233, 24997.671875], [162.019089, 5511.966309], [163.147537, 6153.277344], [165.163666, 3914.293213], [173.132233, 5898.50293], [175.147705, 15186.8125], [187.147247, 5124.025879], [189.163254, 8860.026367], [201.163834, 8111.00293], [203.17923, 8042.540527], [215.178986, 11072.064453], [217.195389, 5840.461914], [219.211227, 2571.554688], [229.194717, 4419.945801], [233.226212, 3807.042725], [243.209671, 6190.793945], [257.225708, 4548.585449], [259.241791, 3629.424072], [273.256653, 3627.613281], [278.684875, 2415.976074], [287.273682, 5429.708496], [367.333527, 3753.756836], [369.350861, 27985.140625], [385.346558, 7952.862793], [398.377533, 7338.140625], [416.387695, 134063.703125], [461.920807, 2633.340576], [478.403198, 2949.611084], [482.941711, 2588.671143], [506.395782, 550188.3125], [506.549286, 3811.392334], [530.436096, 5068.96582], [547.370483, 4910.643066], [547.460999, 392694.15625]], "ms2_explained_intensity": 0.82}, {"metadata": {"COMPOUND_NAME": "Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-30(34)36-39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H,37,38)(H3,34,35,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427337", "EXTRACTSCAN": "1951", "SCANS": "840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "840", "INCHIAUX": "KKYPJTVWYHKAQO-BZTGRSCLSA-N", "FORMULA": "C32H58N4O3", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052e-1902060000-778444336b8864d4fbfa"}, "peaks": [[52.46442, 2126.591309], [55.055, 3188.082031], [56.2631, 5105.815918], [56.266071, 23898.314453], [57.070541, 6271.652832], [58.48064, 1745.994873], [60.825581, 2848.717041], [60.828899, 26014.261719], [65.43232, 2051.591797], [67.054787, 7825.088379], [68.050056, 2540.65332], [69.070663, 11550.172852], [70.06601, 11338.625], [71.086143, 4550.376953], [79.054741, 7307.220215], [81.07045, 52410.460938], [83.086021, 10050.813477], [86.2313, 2000.459595], [91.054626, 9147.926758], [92.550697, 15330.310547], [93.070229, 15857.783203], [95.085991, 37025.265625], [97.095734, 2545.037354], [97.101257, 11019.824219], [105.07016, 22560.535156], [107.085716, 25931.029297], [109.101387, 26116.462891], [110.09639, 7091.155762], [111.117264, 5426.415527], [117.070137, 17607.556641], [118.065262, 9261.116211], [119.085548, 19998.689453], [121.101189, 18093.914062], [123.116608, 12517.553711], [125.132477, 2991.079346], [131.085388, 8685.675781], [132.080765, 10231.669922], [133.100891, 26218.927734], [135.116852, 30281.703125], [136.037415, 4124.731934], [137.13208, 5107.475098], [138.041473, 4969.435547], [138.052353, 244697.921875], [143.07283, 10392.575195], [144.080597, 739396.8125], [145.083252, 13324.958984], [145.100998, 10703.664062], [147.116486, 29602.503906], [149.132584, 10825.926758], [155.060394, 2962.770996], [157.100632, 2902.217285], [159.091766, 2789.948486], [159.116882, 19186.636719], [161.106812, 10745.975586], [161.132233, 30775.636719], [162.109863, 3272.812012], [163.148071, 6064.312988], [173.132507, 8258.867188], [175.14743, 13160.267578], [177.163956, 2690.801758], [178.159286, 2187.726807], [179.178955, 3987.319824], [187.147995, 9944.242188], [189.163834, 6254.794922], [193.195404, 4864.355469], [199.123291, 4295.92041], [199.14798, 4028.702881], [201.163406, 8705.038086], [215.052216, 2578.54834], [215.179184, 7986.040527], [217.192993, 2638.72583], [220.904144, 2566.434814], [229.195328, 5936.650879], [233.225311, 4869.253418], [241.19371, 2911.779297], [243.211182, 3452.782471], [247.242249, 3623.352783], [257.229095, 3400.593018], [273.257599, 3524.987793], [285.797699, 2509.800537], [327.813599, 2715.118164], [341.318054, 13021.626953], [367.33493, 14038.981445], [369.351318, 16067.416016], [386.377625, 5249.550781], [398.336639, 3425.184814], [398.377075, 277148.71875], [404.388275, 2615.131836], [416.332428, 3275.690186], [416.387665, 77226.007812], [478.401031, 2711.242676], [506.395721, 453682.6875], [512.420837, 3581.54834], [529.451416, 51633.132812], [547.460876, 474680.625]], "ms2_explained_intensity": 0.8102}, {"metadata": {"COMPOUND_NAME": "Canavanine_5-Cholestan-3-one (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-30(34)36-39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H,37,38)(H3,34,35,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427338", "EXTRACTSCAN": "1952", "SCANS": "841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "841", "INCHIAUX": "KKYPJTVWYHKAQO-BZTGRSCLSA-N", "FORMULA": "C32H58N4O3", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=N][N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-03dj-1900130000-742c1e905a4d5bb13e6a"}, "peaks": [[55.055119, 17221.720703], [56.2659, 7698.03125], [57.07056, 12529.671875], [60.82542, 13209.407227], [60.828892, 125402.078125], [65.039528, 3952.700928], [67.054977, 32026.738281], [69.070679, 26979.662109], [70.062279, 4299.592285], [70.065857, 79337.171875], [71.086037, 14882.923828], [79.054893, 19176.199219], [81.065598, 8289.755859], [81.07045, 172787.890625], [82.073662, 7556.183105], [83.081459, 4684.583008], [83.086121, 54844.132812], [85.101738, 9104.544922], [91.05471, 17959.873047], [92.549217, 24217.162109], [92.555763, 10676.699219], [93.070351, 58899.816406], [95.049316, 3573.590576], [95.079803, 6265.12207], [95.085953, 196429.1875], [97.101662, 35800.738281], [98.112457, 3356.696045], [105.070236, 42684.925781], [107.078484, 4263.617188], [107.085808, 89182.679688], [109.101433, 129123.34375], [109.109169, 5257.84375], [111.117081, 34226.519531], [112.112396, 3786.008301], [115.05442, 67889.296875], [117.057503, 35451.074219], [117.069962, 7904.718262], [118.06543, 5188.098145], [119.085587, 35057.9375], [121.064629, 4336.083008], [121.101303, 98109.273438], [123.116882, 71140.578125], [123.126053, 4530.227051], [125.132553, 11187.425781], [130.064713, 8975.766602], [131.048645, 5478.102051], [131.085861, 4556.768555], [132.065781, 8057.614258], [132.080719, 159607.0], [133.05423, 6498.280273], [133.064682, 28419.779297], [133.10112, 35764.863281], [134.059982, 56432.207031], [135.106171, 5833.94043], [135.116714, 151536.375], [136.862701, 4520.070312], [137.132324, 28150.589844], [138.052368, 115641.671875], [142.064987, 27068.964844], [143.072693, 11429.757812], [144.080475, 10627.954102], [145.085922, 3358.950928], [145.101135, 13867.993164], [147.116577, 63541.558594], [148.075409, 48479.324219], [149.12001, 3868.153564], [149.123459, 2346.52124], [149.132278, 105710.367188], [149.141937, 3729.921875], [151.147705, 20860.412109], [153.226288, 3564.300049], [159.067642, 20313.576172], [159.116974, 12167.152344], [160.047775, 28644.103516], [160.053497, 20230.974609], [160.07547, 4065748.0], [160.097519, 24978.871094], [160.103027, 30079.326172], [160.110748, 9392.335938], [160.118683, 6182.906738], [161.061172, 4059.646484], [161.078629, 19395.136719], [161.132233, 113187.015625], [163.147797, 62687.265625], [165.163589, 11529.391602], [173.13269, 11705.791992], [174.091339, 10366.042969], [175.14801, 45358.847656], [177.101974, 54368.878906], [177.163223, 30274.580078], [179.180054, 7610.343262], [187.148117, 8509.46582], [189.163483, 26213.160156], [191.179184, 12655.085938], [193.195129, 20882.46875], [201.163086, 17354.222656], [203.179886, 28723.09375], [205.195007, 12720.631836], [207.209915, 15080.316406], [215.180252, 20229.306641], [217.194473, 19728.900391], [219.21019, 14708.368164], [224.706284, 3902.602783], [229.195007, 12298.419922], [231.210449, 6800.205566], [233.225906, 9766.430664], [243.211197, 16154.901367], [245.225418, 7515.341797], [247.241394, 10079.288086], [257.225616, 12592.347656], [259.242157, 11919.975586], [261.256805, 15761.823242], [273.256958, 7359.109375], [275.27298, 6515.164551], [287.271118, 7461.275879], [313.287292, 4075.805908], [369.350586, 85232.03125], [370.355927, 4967.507324], [371.365051, 34188.53125], [388.392792, 14951.783203], [400.392944, 1031426.6875], [414.408081, 6505.55127], [506.394653, 143919.109375], [530.432617, 11119.09375], [543.342102, 4490.431152], [547.460876, 2274288.75], [547.635803, 14449.72168]], "ms2_explained_intensity": 0.7468}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.381000", "EXACTMASS": "507.375", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28H,7-9,11-20H2,1-6H3,(H,32,33,34)/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427339", "EXTRACTSCAN": "1953", "SCANS": "842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "842", "FORMULA": "C30H53NO3S", "INCHIAUX": "BWMVNLQLNIHYRU-HBOBSPHKSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0006-1911000000-d8f5be17aa14dfe7021f"}, "peaks": [[52.528069, 1470.737061], [55.05497, 3845.304688], [57.07053, 2558.774902], [62.07917, 1611.786011], [67.05471, 6224.742676], [69.070396, 6334.164551], [71.086067, 5288.870605], [79.054703, 6209.410645], [81.070374, 19092.226562], [83.085892, 11030.816406], [85.101593, 2722.310791], [89.154343, 1797.483887], [91.054581, 6631.431641], [92.554237, 6210.437988], [93.070122, 11926.055664], [95.085876, 32721.542969], [97.101479, 9189.123047], [105.070152, 17446.568359], [107.085533, 14882.561523], [108.293449, 1962.549805], [109.101379, 33633.921875], [111.116676, 5489.171387], [119.085518, 16793.984375], [121.064491, 3759.519531], [121.101196, 18676.042969], [123.116821, 13684.805664], [124.409332, 2088.502686], [125.131638, 2245.544434], [133.100906, 20315.425781], [135.116638, 30964.234375], [137.131882, 3481.969971], [140.037308, 257030.171875], [145.100876, 7627.646484], [147.116592, 57008.683594], [149.132278, 27653.228516], [151.148178, 4976.236816], [159.116867, 8139.793945], [161.132141, 45795.269531], [163.147827, 7330.913086], [165.163025, 5008.652832], [173.132385, 5438.311035], [175.14769, 20000.162109], [177.162796, 3197.872803], [179.179428, 4640.368652], [187.148407, 5612.45166], [189.163605, 8747.484375], [191.177734, 2173.614746], [193.195435, 2637.345703], [201.163452, 8591.72168], [203.179382, 7290.618652], [205.194809, 5226.434082], [207.210236, 3032.366699], [215.17894, 11770.084961], [217.194672, 4120.380859], [219.209946, 4308.443359], [225.501785, 2227.386963], [229.194351, 7279.189941], [233.226456, 6185.25293], [243.20961, 10351.740234], [245.226593, 3198.38623], [247.241486, 4758.820801], [257.225677, 7937.046387], [259.241364, 8435.796875], [273.256104, 3072.090576], [281.746246, 2309.177734], [287.272736, 4721.888672], [369.312714, 1609.110596], [369.350128, 78095.859375], [508.381805, 13506.516602]], "ms2_explained_intensity": 0.7008}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.381000", "EXACTMASS": "507.375", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28H,7-9,11-20H2,1-6H3,(H,32,33,34)/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427340", "EXTRACTSCAN": "1954", "SCANS": "843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "843", "FORMULA": "C30H53NO3S", "INCHIAUX": "BWMVNLQLNIHYRU-HBOBSPHKSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-052f-2900020000-ff8708e5f00c5b4987bc"}, "peaks": [[52.19376, 1741.592529], [55.05529, 5487.446777], [56.484051, 5441.104492], [56.487148, 16882.578125], [56.490452, 11812.086914], [56.492229, 2798.346191], [56.494732, 4611.915039], [57.071072, 5968.064453], [58.06625, 5801.736816], [58.624592, 1810.533447], [60.545231, 1988.658691], [67.052231, 2291.2771], [67.054893, 12424.539062], [68.06945, 1874.769287], [69.070602, 14091.845703], [71.086403, 5791.236816], [72.543839, 1763.535889], [79.055183, 7576.182617], [81.07045, 46970.375], [81.074944, 3026.671143], [82.065948, 3730.411377], [83.085983, 12364.291016], [83.437851, 1981.61084], [85.102081, 2179.107178], [85.713364, 1916.314453], [91.054482, 9696.586914], [92.548233, 5067.418457], [92.55468, 7931.811035], [93.070312, 23594.033203], [95.050171, 2614.366943], [95.085968, 64187.929688], [97.10183, 11858.546875], [105.070107, 27479.378906], [107.085793, 22655.859375], [109.10141, 46237.03125], [109.10817, 3447.190918], [111.117332, 8160.724121], [119.085587, 22840.617188], [121.064873, 46991.300781], [121.072853, 3573.918457], [121.101303, 24435.685547], [122.027298, 5984.968262], [123.11689, 23290.269531], [125.132751, 3786.558105], [131.08548, 4433.236816], [133.101074, 23377.349609], [135.116623, 44774.90625], [137.132523, 7746.054199], [138.021744, 10307.699219], [138.052399, 5469.816406], [138.091415, 10914.59082], [138.100494, 2086.155762], [140.037369, 440232.71875], [145.101166, 9415.168945], [145.528336, 2019.842041], [147.11673, 57014.277344], [149.132446, 28073.757812], [151.147736, 5049.901855], [159.116394, 9156.443359], [161.132278, 48531.292969], [163.147675, 11218.704102], [165.163147, 5472.35791], [173.132111, 6236.873535], [175.14772, 19591.474609], [177.162689, 6148.991211], [178.052902, 119655.429688], [178.066208, 1493.85791], [179.179153, 3070.678467], [187.147537, 5897.753906], [189.163193, 8667.353516], [193.19487, 3854.037842], [201.162491, 6511.40918], [203.178452, 8202.012695], [205.193634, 4763.071289], [207.210205, 2735.775391], [215.178116, 9280.977539], [217.194031, 4986.48877], [219.209549, 4114.050781], [229.194199, 5252.497559], [233.225327, 2976.787109], [243.208878, 5724.555664], [257.223511, 5667.370605], [259.239807, 5869.33252], [287.270844, 4076.60498], [369.349884, 33787.375], [371.362335, 3025.055176], [440.418243, 3200.100342], [495.438293, 2241.323242], [508.377075, 324903.25], [508.529602, 3724.093018], [508.561157, 7492.39502]], "ms2_explained_intensity": 0.5093}, {"metadata": {"COMPOUND_NAME": "homoarginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "559.493000", "EXACTMASS": "558.487", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C34H62N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38(32(36)37)20-7-6-11-30(35)31(39)40/h22-30H,6-21,35H2,1-5H3,(H3,36,37)(H,39,40)/t23-,24?,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427341", "EXTRACTSCAN": "1955", "SCANS": "844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "844", "INCHIAUX": "QTISFQJOQISTJT-VOJZOLORSA-N", "FORMULA": "C34H62N4O2", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0a4i-4800090000-7e954333a4383f112ad6"}, "peaks": [[54.527672, 4053.096924], [55.055038, 40001.058594], [55.495369, 4201.229492], [56.446468, 5721.725586], [57.07066, 29390.513672], [57.278111, 5372.61377], [58.966301, 4289.23584], [60.056469, 49060.917969], [61.431728, 4495.271484], [62.1605, 8394.837891], [62.162361, 46999.996094], [62.165932, 322348.6875], [67.054962, 77686.742188], [69.070557, 59617.558594], [70.065689, 11166.744141], [71.08622, 28903.244141], [73.064262, 9302.375977], [75.373573, 4139.983887], [79.054947, 38722.699219], [81.06559, 7290.364258], [81.07045, 219095.921875], [82.065559, 7741.097168], [83.081467, 8211.641602], [83.086121, 109362.03125], [84.081299, 860009.1875], [85.065262, 89302.742188], [85.101517, 9941.722656], [86.096916, 275420.8125], [91.054688, 13070.283203], [92.548981, 21558.1875], [92.555382, 11788.681641], [93.07032, 70414.609375], [95.04937, 8209.396484], [95.079773, 11072.197266], [95.08593, 299966.25], [95.092339, 6817.561523], [97.076424, 13006.648438], [97.101517, 59348.984375], [97.500099, 5686.524414], [99.092148, 9512.699219], [102.091766, 30501.984375], [105.07, 13735.259766], [107.085716, 116137.203125], [109.076263, 11522.458984], [109.101402, 231972.375], [109.109123, 8945.543945], [111.091888, 69500.148438], [111.116821, 38502.390625], [112.075897, 98682.320312], [113.060158, 5597.904785], [114.091423, 5871.861816], [119.085663, 13811.901367], [120.225952, 4968.45166], [121.101257, 128868.617188], [123.11676, 91492.78125], [124.086807, 8092.965332], [125.132591, 16656.033203], [126.102562, 289933.875], [127.086678, 38205.578125], [128.118149, 404425.34375], [129.102188, 87605.734375], [130.078613, 5438.728027], [130.086151, 279214.78125], [130.095886, 12426.75], [133.101166, 15781.754883], [135.116653, 135512.953125], [135.126389, 8907.989258], [136.086746, 40923.433594], [137.070847, 11849.503906], [137.132599, 33183.613281], [139.870468, 12132.458984], [144.089844, 17198.958984], [144.103683, 41216.324219], [144.112946, 2484560.25], [145.144409, 56204.136719], [147.116531, 42561.242188], [149.132172, 164942.203125], [151.148193, 23914.263672], [154.09726, 93988.546875], [155.080917, 25148.849609], [161.132263, 32752.636719], [163.147751, 93607.515625], [165.163818, 14501.518555], [172.092255, 13345.143555], [172.095535, 6617.157227], [172.107666, 425430.28125], [175.148163, 22175.535156], [177.163483, 30597.449219], [179.179108, 10492.394531], [188.126648, 10508.889648], [189.116531, 7731.967285], [189.120728, 5154.175781], [189.134293, 319514.375], [189.163437, 27130.609375], [191.179382, 12307.311523], [193.195465, 10240.756836], [203.179382, 33992.046875], [205.195038, 10802.193359], [207.210602, 22364.962891], [217.195435, 26006.958984], [219.210236, 8115.483398], [221.22934, 6014.755371], [231.209381, 7327.452637], [245.225906, 8611.294922], [247.241821, 9798.519531], [251.140518, 5540.530762], [259.242706, 9407.487305], [261.257416, 19271.634766], [275.273895, 12553.766602], [275.787048, 6112.491211], [289.290985, 9521.935547], [371.365204, 38514.296875], [454.440216, 5857.910645], [456.455902, 84365.609375], [470.435822, 5962.861816], [498.47583, 19208.927734], [499.461334, 57410.996094], [500.445557, 45082.765625], [515.503662, 120682.453125], [517.47168, 13512.370117], [523.475037, 17083.882812], [541.476501, 7059.612793], [542.46814, 59009.785156], [559.311951, 40274.347656], [559.348694, 30088.505859], [559.493225, 6022443.0], [559.632996, 30237.175781], [559.674011, 42976.03125]], "ms2_explained_intensity": 0.5665}, {"metadata": {"COMPOUND_NAME": "Serotonin_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.445000", "EXACTMASS": "544.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H56N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h9-10,14,22-25,28,30,32-34,38-40H,6-8,11-13,15-21H2,1-5H3/t25-,28?,30+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427342", "EXTRACTSCAN": "1956", "SCANS": "845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "845", "FORMULA": "C37H56N2O", "INCHIAUX": "ZUSCNYWBBSUWEK-IMPCSGLPSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-03di-3911000000-4b333cc731fd48e0cd06"}, "peaks": [[51.267941, 1873.311646], [51.427471, 2247.661865], [53.039558, 3415.887451], [55.055061, 13611.339844], [57.068001, 3777.212158], [57.070641, 17280.5], [60.605011, 7330.769043], [64.572701, 2310.59375], [65.039291, 2799.083008], [67.054947, 47638.742188], [67.058434, 1430.82605], [69.07061, 36365.917969], [70.535393, 2345.290283], [70.622711, 2285.848389], [71.058098, 2105.497314], [71.086243, 24662.615234], [79.054848, 60900.792969], [81.060547, 5115.34668], [81.070473, 795422.3125], [81.074089, 16738.318359], [83.086128, 46772.140625], [85.101807, 18892.216797], [91.054626, 37667.554688], [92.553032, 17737.107422], [93.070343, 103566.875], [93.07608, 5752.252441], [95.049583, 9832.020508], [95.076973, 3681.563232], [95.085953, 174288.828125], [97.101593, 40644.835938], [105.070122, 94701.53125], [107.078323, 4325.058105], [107.085777, 104204.1875], [109.101418, 132866.203125], [111.116943, 42872.496094], [115.054367, 9278.472656], [117.057373, 6879.412598], [117.070351, 8668.329102], [119.085609, 80018.148438], [121.092537, 3300.331787], [121.101227, 85379.945312], [123.116867, 72327.140625], [125.132423, 22319.583984], [127.148277, 2564.141113], [131.085739, 13097.701172], [132.080795, 30160.712891], [133.065247, 4794.909668], [133.101151, 93103.640625], [133.111221, 4618.123535], [135.116699, 125649.914062], [137.132339, 31474.65625], [139.147842, 3462.523438], [142.064941, 6736.941895], [143.072845, 4345.260254], [144.080551, 42406.039062], [145.100952, 32564.78125], [147.116653, 194584.109375], [148.075394, 8272.616211], [149.123459, 1608.795654], [149.132278, 109247.601562], [149.144318, 3275.702148], [151.147919, 22796.990234], [159.067642, 6956.716309], [159.11673, 39565.195312], [160.047882, 11837.765625], [160.054642, 9936.102539], [160.065567, 30091.941406], [160.075455, 1601242.375], [160.102997, 9808.583008], [161.132217, 159629.15625], [163.147903, 41628.25], [165.163406, 24155.425781], [173.132065, 27289.234375], [174.091049, 36392.625], [175.136032, 2065.705078], [175.147827, 109829.96875], [175.163391, 3301.652344], [177.101959, 244443.703125], [177.16304, 20655.144531], [179.179077, 21332.015625], [185.132645, 2681.543945], [187.147949, 31707.376953], [189.163498, 62763.652344], [191.179199, 9650.101562], [193.194656, 24850.279297], [196.523895, 3096.950439], [201.163498, 43900.75], [203.179077, 61836.789062], [205.194641, 18929.996094], [207.210495, 17181.771484], [215.179077, 58747.238281], [217.194321, 26095.904297], [219.210312, 24546.980469], [221.226334, 3623.148438], [229.194473, 46378.179688], [231.211182, 7676.504883], [233.225601, 25693.539062], [235.241425, 4888.963867], [241.194641, 4828.756348], [243.20993, 74498.859375], [245.226212, 11454.918945], [247.241043, 16565.695312], [257.225739, 35660.546875], [259.241516, 33289.894531], [261.257233, 8526.765625], [271.241913, 4752.133789], [273.257263, 29267.564453], [275.273529, 4036.828369], [285.257538, 5483.998535], [287.273102, 39177.910156], [299.272583, 9005.956055], [301.288452, 26221.761719], [303.303558, 3756.800049], [313.287415, 11959.44043], [369.301697, 5906.671875], [369.350616, 413862.78125], [384.359741, 12464.182617], [396.359772, 4353.830078], [398.377136, 11635.84375], [414.370728, 8148.827148], [487.429932, 3492.037109], [527.435669, 12538.44043], [528.418457, 23737.787109], [545.359863, 3920.737793], [545.444397, 146209.21875]], "ms2_explained_intensity": 0.9325}, {"metadata": {"COMPOUND_NAME": "Serotonin_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.445000", "EXACTMASS": "544.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H56N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h9-10,14,22-25,28,30,32-34,38-40H,6-8,11-13,15-21H2,1-5H3/t25-,28?,30+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427343", "EXTRACTSCAN": "1957", "SCANS": "846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "846", "FORMULA": "C37H56N2O", "INCHIAUX": "ZUSCNYWBBSUWEK-IMPCSGLPSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0006-1901000000-fd156522161455f3e44c"}, "peaks": [[51.778591, 2587.259766], [55.054901, 9971.995117], [57.070751, 15377.300781], [60.604622, 3972.848145], [67.05497, 29361.203125], [69.070602, 33070.070312], [71.086151, 17111.664062], [72.243523, 2034.390625], [77.039467, 2557.55542], [79.054863, 19143.708984], [81.070473, 89472.21875], [81.912811, 2401.025391], [83.086037, 35541.972656], [85.1017, 9029.397461], [91.054619, 31958.0], [91.162987, 2535.078857], [92.550827, 26211.775391], [93.070328, 43357.144531], [95.049332, 4130.874512], [95.079842, 3098.417236], [95.085983, 107186.890625], [97.101593, 30834.0], [100.328957, 2133.745361], [104.30117, 2221.869141], [105.045059, 2537.578369], [105.07019, 105512.234375], [105.076637, 2552.190918], [107.085808, 64877.761719], [109.064903, 3341.654297], [109.101463, 59859.777344], [111.117012, 26865.158203], [115.054672, 5545.655273], [117.057564, 3116.48584], [117.069977, 58698.863281], [118.064888, 6054.285156], [119.085564, 43505.425781], [121.101357, 46448.253906], [123.080544, 7421.666016], [123.116707, 31316.253906], [125.096313, 2477.600586], [125.132561, 10892.789062], [129.069855, 11096.992188], [130.077057, 2840.803223], [131.076019, 4596.560547], [131.08551, 60897.769531], [132.080719, 8434.549805], [133.101074, 105245.0], [133.111252, 4457.825684], [135.11676, 44190.878906], [137.132416, 14097.568359], [143.072708, 11983.993164], [143.085449, 17187.041016], [144.056992, 16056.702148], [144.061752, 12415.581055], [144.080643, 2325939.25], [144.09906, 9133.268555], [144.104263, 16151.648438], [144.111053, 7094.882324], [145.08432, 17423.771484], [145.100998, 103056.078125], [145.112015, 5718.98291], [147.116562, 65441.394531], [149.132309, 38129.21875], [151.147781, 9910.379883], [155.05925, 2965.140625], [157.100815, 35939.824219], [159.09079, 4132.516602], [159.094467, 4591.441895], [159.116653, 204202.765625], [160.075378, 36843.582031], [161.107117, 413687.125], [161.131439, 56478.335938], [163.111694, 4832.791016], [163.147858, 13276.303711], [165.163757, 10661.711914], [171.116608, 16034.808594], [173.132339, 67552.085938], [175.148254, 20227.298828], [177.12767, 8850.921875], [177.163528, 8196.076172], [179.17868, 9083.147461], [185.132629, 26242.666016], [187.147812, 45500.578125], [189.163742, 14281.442383], [191.142975, 5085.817383], [191.179199, 7622.832031], [193.194931, 13737.742188], [197.132034, 3331.191406], [199.14772, 35748.789062], [201.163513, 48941.757812], [203.179535, 8520.848633], [205.194901, 16028.78125], [207.210632, 8847.950195], [213.163269, 50200.511719], [215.179047, 26410.390625], [217.158752, 5082.408691], [217.194443, 8466.839844], [219.210327, 13059.75], [222.126373, 3218.378906], [227.178864, 23078.197266], [229.194733, 7135.998047], [231.174088, 4017.42627], [231.210312, 5393.747559], [233.226456, 13177.758789], [234.12709, 4829.3125], [241.194824, 39990.902344], [243.210007, 4510.112793], [245.225723, 13364.105469], [247.241791, 14892.756836], [253.194519, 4201.434082], [255.209961, 26814.177734], [257.225525, 10737.492188], [259.205017, 2841.602539], [259.241547, 13040.270508], [261.256897, 6915.98291], [269.225372, 3247.836914], [271.242554, 6473.975098], [273.257538, 12359.789062], [275.272491, 4518.740234], [285.257782, 6258.720215], [287.271912, 6463.9375], [297.062317, 2411.392822], [297.258606, 3706.732666], [299.273682, 7675.15918], [301.289246, 5878.270996], [311.272644, 3651.723145], [313.288055, 37254.769531], [315.4888, 3050.047852], [325.286804, 6479.805664], [327.302643, 9397.745117], [341.320465, 2693.793701], [367.335144, 352974.0], [382.547974, 3245.194336], [385.345642, 76688.289062], [398.377014, 6192.45752], [414.37207, 53988.550781], [510.408173, 27523.410156], [528.414185, 14408.081055], [545.444275, 71209.75]], "ms2_explained_intensity": 0.9482}, {"metadata": {"COMPOUND_NAME": "Agmatine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "501.488000", "EXACTMASS": "500.482", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H60N4/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(34)35-20-7-6-19-33)15-17-31(24,4)29(26)16-18-32(27,28)5/h22-29H,6-21,33H2,1-5H3,(H3,34,35,36)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427344", "EXTRACTSCAN": "1958", "SCANS": "847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "847", "INCHIAUX": "RFTPOGUTNOPTPW-QKQRDVNLSA-N", "FORMULA": "C32H60N4", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][=Branch1][C][=N][N][C][C][C][C][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0w2c-5900360000-63633f18d2af3194f959"}, "peaks": [[50.46299, 1337.212646], [55.720661, 3478.935547], [56.582401, 1560.208862], [60.92572, 1471.047119], [60.92881, 1420.411987], [69.070396, 2270.358398], [69.368393, 1551.843506], [72.08149, 16746.294922], [81.070328, 6475.633789], [83.085777, 2854.432861], [84.756104, 1536.205444], [92.5485, 3821.813477], [92.554024, 4349.641602], [93.070213, 2310.352539], [95.085983, 6964.160156], [97.076431, 7278.089355], [99.851196, 1715.709961], [105.070267, 1631.94812], [107.085823, 2357.176514], [109.10144, 5209.350586], [114.102783, 66459.742188], [116.070923, 4645.374023], [119.085533, 2471.48584], [121.161629, 1663.616577], [123.116943, 2540.75415], [135.116653, 4409.587402], [146.516388, 1815.722656], [147.116531, 4654.838867], [149.132416, 5011.848633], [161.13205, 4062.116455], [275.426147, 1843.636475], [369.350983, 6876.181641], [442.440033, 41192.601562], [501.495789, 73528.945312]], "ms2_explained_intensity": 0.6446}, {"metadata": {"COMPOUND_NAME": "Tryptamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "529.450000", "EXACTMASS": "528.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H56N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-13,24-26,29,31-34,38-39H,8-10,14-23H2,1-5H3/t26-,29?,31+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427345", "EXTRACTSCAN": "1959", "SCANS": "848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "848", "FORMULA": "C37H56N2", "INCHIAUX": "NLSCQYIMZQYMTR-YXDFUAPPSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-002f-1902030000-63a730677bfced4fa23a"}, "peaks": [[55.053131, 2931.294678], [55.055111, 30758.076172], [57.070721, 36439.167969], [58.824478, 23324.849609], [58.827751, 200232.421875], [59.276321, 3013.435791], [65.039383, 4288.812988], [67.051468, 6506.879395], [67.054916, 64393.902344], [68.050194, 52216.734375], [69.070587, 111014.773438], [70.062241, 5447.770996], [70.065819, 105478.265625], [70.096069, 3804.293701], [71.086143, 32480.724609], [76.141319, 3081.570801], [77.039368, 5044.209473], [79.054832, 60916.792969], [80.049843, 12698.702148], [80.061073, 3708.529297], [80.513763, 3536.43335], [81.070442, 249553.265625], [82.065659, 7608.274902], [83.086098, 85563.273438], [84.081757, 7290.832031], [85.101646, 14275.27832], [91.054573, 69373.109375], [92.553886, 22105.445312], [93.070328, 129539.898438], [95.049271, 7405.289062], [95.08593, 308066.8125], [95.090714, 5177.930664], [95.092209, 5912.649414], [96.080833, 17718.539062], [97.101517, 59315.675781], [103.054466, 7355.178223], [105.070084, 150899.8125], [107.085739, 178687.671875], [108.081017, 3995.660156], [109.101357, 221203.71875], [109.10891, 8185.5625], [110.096542, 61419.203125], [111.11692, 67939.15625], [112.111954, 3684.615479], [115.054062, 23711.992188], [117.057663, 6843.061523], [117.061493, 6484.132812], [117.069931, 133936.28125], [118.065086, 60566.488281], [119.076889, 5146.999023], [119.085587, 161036.078125], [119.091904, 3756.418701], [121.101158, 136126.875], [122.096313, 14398.089844], [123.116814, 114859.554688], [124.112099, 4196.050293], [125.132401, 16076.395508], [128.049316, 8227.05957], [128.062134, 3948.419434], [129.070099, 6258.360352], [130.065216, 6203.258301], [131.08548, 74010.46875], [131.095047, 4218.228027], [132.080551, 72004.210938], [132.35997, 6557.345703], [133.093246, 4149.904785], [133.100983, 210519.265625], [135.116653, 248901.75], [136.111923, 9995.375977], [137.132339, 35012.707031], [142.06485, 5868.477539], [143.072922, 84031.125], [143.084167, 7840.523926], [144.029709, 10713.285156], [144.050476, 13699.852539], [144.057022, 45199.574219], [144.061768, 37325.023438], [144.080582, 6069961.0], [144.099457, 28980.488281], [144.104233, 44420.699219], [144.110931, 14630.699219], [144.117401, 9254.716797], [144.12439, 7459.012207], [145.064621, 31212.287109], [145.100876, 95052.0], [146.059525, 5977.944336], [147.107635, 5686.796875], [147.116531, 242787.953125], [149.132217, 135752.1875], [150.12738, 3743.849609], [151.147812, 31279.826172], [155.060394, 29035.623047], [155.071991, 7541.017578], [156.08049, 26547.181641], [157.100922, 16966.316406], [159.091507, 148313.96875], [159.116516, 132611.90625], [160.075409, 5827.367676], [161.108047, 48626.445312], [161.132156, 303866.3125], [163.147736, 49444.96875], [164.14328, 4665.476074], [165.163498, 19144.876953], [167.139557, 3795.52124], [170.084763, 3065.549316], [170.096146, 181843.84375], [170.110779, 7940.904297], [171.117065, 17692.207031], [173.132309, 85899.015625], [175.147781, 110185.273438], [176.144699, 4875.002441], [177.163361, 21367.820312], [178.158798, 16182.394531], [179.179337, 16113.341797], [182.095871, 24559.3125], [185.132065, 22231.333984], [187.147919, 67438.914062], [189.163681, 42095.691406], [190.158569, 16867.806641], [191.179291, 11936.830078], [192.173706, 23175.822266], [193.194656, 26401.205078], [199.107178, 2775.204834], [199.122574, 240071.34375], [199.145447, 23623.613281], [201.163284, 64084.511719], [203.179169, 33080.667969], [204.174225, 16689.861328], [205.195343, 21167.896484], [206.190811, 4592.975586], [207.210678, 17142.177734], [213.163269, 37895.097656], [215.179276, 69501.429688], [217.194611, 27525.425781], [218.18988, 4656.576172], [219.210159, 30183.199219], [221.225342, 5984.708984], [227.178986, 17120.197266], [229.195129, 27938.960938], [230.189865, 14263.164062], [231.210114, 8790.225586], [233.226242, 27236.361328], [241.194748, 13049.603516], [243.210922, 34696.945312], [244.205536, 7465.726074], [245.225357, 19561.275391], [246.220947, 4780.734375], [247.241821, 18288.871094], [252.659897, 4696.860352], [255.210129, 17859.902344], [257.226013, 34025.796875], [258.221436, 4476.328613], [259.24176, 29409.431641], [260.235992, 5670.526855], [261.257507, 11131.897461], [271.241516, 10863.6875], [272.23587, 6760.293945], [273.257538, 17564.857422], [275.27301, 6702.652344], [285.25647, 9390.461914], [287.271851, 18960.794922], [299.274078, 8843.920898], [301.288879, 6911.26709], [301.547089, 4783.620605], [311.273438, 5534.116699], [313.289001, 8089.019531], [315.305725, 6629.130859], [325.287567, 28197.863281], [327.30304, 9767.393555], [341.319611, 85185.070312], [367.335419, 108163.210938], [369.350464, 144915.015625], [370.34726, 13734.504883], [386.337708, 3298.785889], [386.376862, 173895.78125], [386.427765, 5961.849121], [398.271454, 10609.40918], [398.377075, 1859599.375], [412.397064, 6284.087891], [484.758942, 4332.51416], [512.424866, 10046.083008], [520.093201, 4175.955566], [529.283325, 25370.292969], [529.318787, 13793.408203], [529.450195, 3717635.25], [529.615601, 26399.53125]], "ms2_explained_intensity": 0.7565}, {"metadata": {"COMPOUND_NAME": "Tryptamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "529.451000", "EXACTMASS": "528.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H56N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-13,24-26,29,31-34,38-39H,8-10,14-23H2,1-5H3/t26-,29?,31+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427346", "EXTRACTSCAN": "1960", "SCANS": "849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "849", "FORMULA": "C37H56N2", "INCHIAUX": "NLSCQYIMZQYMTR-YXDFUAPPSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-000x-3911000000-bbeb2a543ededdee17c9"}, "peaks": [[51.023979, 6117.295898], [51.2313, 3768.973877], [53.03944, 11119.746094], [55.05508, 35738.226562], [56.254688, 3685.409912], [56.777771, 3669.981934], [57.068539, 4508.138672], [57.070789, 51577.011719], [58.827869, 27193.515625], [65.039398, 8103.775391], [66.845367, 4620.771973], [67.051567, 5563.536133], [67.054993, 117878.984375], [69.070587, 119662.007812], [71.086273, 84197.40625], [71.126282, 3922.97998], [74.846786, 3978.5625], [77.039307, 7081.611816], [79.054848, 172797.03125], [79.058617, 2844.665527], [79.713966, 4147.695801], [81.06057, 9942.50293], [81.07048, 2054747.5], [81.074127, 39055.429688], [81.078087, 12180.963867], [81.080353, 15321.774414], [83.086098, 144462.015625], [85.101723, 36861.449219], [88.413277, 4533.632812], [91.054657, 109209.398438], [92.552368, 50286.671875], [93.070358, 290761.34375], [93.074951, 5077.858887], [95.049683, 18940.591797], [95.085953, 541587.75], [97.101601, 125123.28125], [105.044907, 6340.082031], [105.064522, 3082.874268], [105.070137, 266973.4375], [107.078392, 11411.994141], [107.085808, 314245.375], [107.093269, 7438.852539], [109.064812, 5758.11084], [109.101433, 413945.25], [111.117073, 115248.546875], [115.054611, 12948.234375], [117.069977, 40349.03125], [118.065247, 15136.137695], [119.076988, 5766.681641], [119.085663, 236800.125], [121.092346, 11178.106445], [121.101257, 281988.59375], [123.116852, 210204.53125], [125.132378, 55301.546875], [131.085449, 51804.65625], [132.080841, 19958.285156], [133.093369, 3688.387207], [133.101089, 287384.78125], [135.116699, 409997.0], [137.132294, 98736.351562], [139.147369, 9882.678711], [143.073059, 18925.347656], [144.057236, 27067.824219], [144.062042, 24920.224609], [144.080643, 3494723.5], [144.099701, 16679.402344], [144.104202, 24294.439453], [145.064011, 6463.662598], [145.100998, 99734.445312], [147.107651, 13068.321289], [147.116623, 661746.75], [149.119644, 5219.670898], [149.132339, 339022.78125], [149.144394, 11006.219727], [151.147995, 67910.148438], [155.059998, 7774.006348], [158.096725, 4918.898438], [159.091019, 6653.846191], [159.116684, 104424.070312], [159.129196, 8450.682617], [161.096024, 11217.662109], [161.107147, 591782.6875], [161.132126, 532980.75], [163.13385, 5170.163574], [163.147797, 127782.117188], [163.161682, 5041.331543], [165.16362, 70430.484375], [173.107895, 7118.608887], [173.132355, 74332.398438], [175.136429, 4178.454102], [175.147858, 337391.25], [177.163452, 67284.414062], [179.179367, 72698.960938], [187.147751, 85488.445312], [189.146011, 7642.094238], [189.163483, 178335.6875], [191.179672, 34979.738281], [193.194763, 59693.664062], [201.163666, 136214.8125], [203.179169, 183559.3125], [205.194794, 68120.070312], [207.210205, 47218.648438], [213.165039, 5426.902344], [215.179108, 178970.984375], [217.194702, 86346.164062], [219.210312, 75526.648438], [221.226593, 16467.775391], [229.194611, 130887.820312], [231.209778, 23979.703125], [233.225998, 90616.609375], [235.24176, 12845.977539], [241.194595, 14211.679688], [243.210281, 224239.03125], [245.225784, 36249.683594], [247.241547, 54619.863281], [257.225891, 104308.070312], [259.241577, 114281.695312], [261.257812, 35768.402344], [271.241455, 22337.304688], [273.257324, 79815.4375], [275.271851, 14343.15625], [285.25708, 19914.466797], [287.272675, 103632.960938], [289.287201, 7097.27002], [291.238495, 5620.233398], [299.272797, 20865.652344], [301.288544, 45861.292969], [303.303406, 8225.712891], [313.288727, 30094.392578], [360.688904, 5233.280762], [369.350739, 1200716.25], [398.377441, 83973.539062], [512.425171, 65439.625], [529.450317, 496735.4375], [549.181885, 5583.956543]], "ms2_explained_intensity": 0.9238}, {"metadata": {"COMPOUND_NAME": "GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "474.430000", "EXACTMASS": "473.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427347", "EXTRACTSCAN": "1961", "SCANS": "850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "850", "FORMULA": "C31H55NO2", "INCHIAUX": "SFRMRUMSOVAGEZ-QZXKDEBZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-4200900000-a3aa33f120d1d29ec198"}, "peaks": [[52.71159, 4121.911133], [52.714272, 20680.277344], [55.055012, 3481.213379], [56.526611, 1387.226929], [57.07053, 2387.130859], [57.631271, 1851.834351], [67.054939, 2899.771729], [68.542847, 1571.041992], [69.070534, 3369.165527], [70.065758, 21979.962891], [71.08609, 1661.194214], [72.802803, 1517.402832], [76.738457, 1548.818604], [79.054497, 2802.351318], [81.070297, 9510.75], [83.085907, 4255.864746], [88.076141, 76738.546875], [91.054718, 2070.864746], [92.548897, 3762.814453], [92.554901, 3208.520264], [93.070122, 5988.750977], [95.086052, 13672.351562], [100.076134, 2879.911133], [100.567429, 1879.915894], [105.070023, 4930.460449], [107.085617, 8285.007812], [109.101257, 8583.394531], [111.116959, 2006.520996], [119.085533, 5909.269043], [121.101044, 6463.106445], [123.116989, 4825.559082], [126.091133, 5149.053223], [131.084732, 2232.887695], [133.100586, 6703.323242], [135.116867, 8453.950195], [147.116425, 5240.385742], [149.13205, 4734.366211], [159.11705, 2729.939209], [161.131866, 8800.169922], [163.148422, 3889.643555], [174.802032, 1670.890747], [175.147995, 4552.651367], [183.229172, 1985.521362], [187.147583, 2217.185303], [189.163467, 3582.776367], [214.608948, 1952.841431], [215.179672, 4372.928711], [225.923752, 1812.97583], [226.188065, 1753.807129], [233.224411, 1918.15686], [243.209702, 2480.427002], [259.241791, 2530.739014], [369.350983, 5076.67334], [456.418304, 6009.08252], [474.42923, 408413.375]], "ms2_explained_intensity": 0.363}, {"metadata": {"COMPOUND_NAME": "GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "474.430000", "EXACTMASS": "473.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427348", "EXTRACTSCAN": "1962", "SCANS": "851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "851", "FORMULA": "C31H55NO2", "INCHIAUX": "SFRMRUMSOVAGEZ-QZXKDEBZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-3200900000-54c60871da645f851b13"}, "peaks": [[50.7131, 3577.614746], [52.711601, 3453.718506], [52.714291, 29982.052734], [57.07077, 1883.252808], [57.190941, 1491.31958], [62.741859, 1431.733521], [67.054993, 3100.010742], [68.049988, 2195.665283], [69.070389, 5996.712891], [70.065804, 26524.671875], [71.086014, 2841.858887], [71.935921, 1530.372437], [81.070541, 12538.370117], [83.085983, 7785.216309], [86.060623, 13743.811523], [86.818947, 1663.269531], [88.076202, 101627.8125], [91.054558, 3094.352539], [92.553032, 12764.088867], [93.070282, 7664.002441], [95.085869, 20331.773438], [97.101646, 3484.087891], [105.070038, 7452.53418], [107.085587, 11902.069336], [108.080856, 4508.854492], [109.101379, 13884.631836], [111.1166, 2572.037354], [117.07222, 1693.162231], [119.085487, 8432.420898], [120.366219, 1861.780518], [121.101196, 7242.726562], [123.116867, 5356.322754], [126.091301, 57562.4375], [133.101151, 7668.874023], [135.116394, 12201.519531], [137.13237, 1923.19458], [145.101212, 3972.439209], [147.116287, 11222.916016], [149.132645, 7003.57959], [151.917862, 1783.343506], [159.116928, 2757.829102], [161.132462, 13905.323242], [163.147598, 5556.979492], [171.442642, 2272.268555], [175.148132, 4853.976562], [189.163986, 2460.617188], [201.163651, 4562.536621], [215.179657, 3618.015869], [217.194504, 2627.486084], [243.211288, 2858.232422], [270.074219, 1911.442017], [358.342346, 1915.415039], [365.989899, 2055.146484], [369.351227, 5631.139648], [385.475067, 2397.104736], [453.644653, 2091.987061], [456.419373, 69234.914062], [474.429352, 579725.0625], [478.99231, 2214.019531], [499.407684, 2419.781982]], "ms2_explained_intensity": 0.4243}, {"metadata": {"COMPOUND_NAME": "GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "474.430000", "EXACTMASS": "473.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427349", "EXTRACTSCAN": "1963", "SCANS": "852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "852", "FORMULA": "C31H55NO2", "INCHIAUX": "SFRMRUMSOVAGEZ-QZXKDEBZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-3100900000-bd41d118d00ef757dffd"}, "peaks": [[51.844398, 1594.058594], [52.711529, 1961.829224], [52.714272, 30977.167969], [55.054779, 1892.963135], [63.28072, 1737.003906], [67.054939, 3858.247803], [69.070503, 4702.15332], [70.06282, 2016.473145], [70.065857, 25655.380859], [71.085907, 2236.293457], [81.070427, 13485.62793], [83.086021, 6583.313965], [84.912956, 1739.416992], [86.060593, 3283.693359], [88.076187, 101215.914062], [91.054672, 2608.744385], [92.549202, 7893.527832], [92.555542, 3953.489014], [93.070152, 6305.86084], [95.085983, 18946.740234], [97.101486, 4447.359375], [105.070229, 6144.959961], [107.085693, 13161.587891], [108.047577, 1915.58313], [109.101624, 13171.498047], [119.085747, 7274.644043], [121.101593, 10666.666992], [123.116417, 4362.22998], [133.100891, 9902.680664], [135.116669, 11082.989258], [145.101135, 2354.598877], [147.116562, 9742.612305], [149.132507, 7946.389648], [159.117004, 5684.97168], [161.132553, 12314.336914], [163.147827, 4181.60791], [173.132706, 4188.108398], [175.147125, 3986.925293], [187.148468, 2269.645996], [189.164032, 3397.06958], [201.163834, 4593.057617], [215.179108, 5343.80957], [247.243805, 2648.404297], [350.48996, 1912.833862], [369.349701, 6528.263184], [385.754639, 2091.791504], [474.429199, 604177.5625]], "ms2_explained_intensity": 0.3122}, {"metadata": {"COMPOUND_NAME": "GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "474.430000", "EXACTMASS": "473.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427350", "EXTRACTSCAN": "1964", "SCANS": "853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "853", "FORMULA": "C31H55NO2", "INCHIAUX": "SFRMRUMSOVAGEZ-QZXKDEBZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-5200900000-a08470244048a74def8c"}, "peaks": [[51.047199, 1472.039307], [52.714298, 19207.451172], [61.765018, 1310.966675], [67.054764, 4248.098145], [67.950813, 1732.779663], [69.070442, 2626.75], [70.065819, 32788.492188], [71.086037, 2127.690674], [79.054688, 1652.751831], [81.070259, 8024.179199], [83.086052, 5133.038086], [88.07621, 106341.945312], [92.551086, 10306.324219], [93.070312, 2987.959229], [95.086029, 13783.15625], [105.070282, 4278.600586], [107.085602, 5036.030273], [109.101501, 8677.103516], [111.117126, 1885.661621], [113.594879, 1657.895386], [119.085503, 5414.339355], [121.101334, 3382.345215], [123.117218, 3628.034424], [131.085312, 2122.60376], [133.101089, 3349.834229], [135.116425, 5791.892578], [144.859543, 2069.733887], [145.10141, 3597.73877], [147.116577, 6092.419434], [149.132553, 6887.522949], [159.117111, 2870.705566], [161.132156, 6077.427246], [163.626389, 1923.918091], [174.049347, 1911.387451], [175.148575, 3797.091553], [176.822983, 1626.710815], [177.164169, 2418.262451], [201.163589, 3684.704346], [215.17897, 3327.758545], [369.352081, 4091.929443], [464.506409, 1964.957397], [474.429688, 377534.4375]], "ms2_explained_intensity": 0.3863}, {"metadata": {"COMPOUND_NAME": "GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "474.430000", "EXACTMASS": "473.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427351", "EXTRACTSCAN": "1965", "SCANS": "854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "854", "FORMULA": "C31H55NO2", "INCHIAUX": "SFRMRUMSOVAGEZ-QZXKDEBZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-5600900000-9382bccbd25b48ae7182"}, "peaks": [[52.201, 20532.0], [52.710201, 48887.800781], [52.711609, 224254.09375], [52.714401, 1651586.5], [55.055099, 388595.90625], [57.07077, 339475.6875], [58.335041, 27294.386719], [62.385181, 20414.060547], [67.051529, 45475.550781], [67.055008, 676238.375], [68.050072, 57949.902344], [68.289322, 23286.507812], [69.034264, 371439.78125], [69.07061, 768187.4375], [71.086281, 303425.34375], [77.039528, 26494.880859], [79.054817, 395400.3125], [79.073891, 23167.910156], [81.07048, 2649011.0], [81.074203, 46605.449219], [83.086121, 1530374.0], [85.10186, 149763.3125], [86.060593, 1371639.625], [87.038971, 55371.296875], [87.044579, 2291112.0], [87.05014, 42170.136719], [88.688263, 26894.271484], [91.054733, 114425.710938], [92.550919, 175742.265625], [93.070343, 973286.375], [95.049171, 33625.828125], [95.085983, 3967484.25], [97.101562, 765979.4375], [100.700577, 28117.966797], [104.056236, 31607.845703], [104.070923, 3397417.75], [105.070419, 161277.25], [107.078392, 68822.367188], [107.085823, 1527613.125], [109.09359, 49679.769531], [109.101433, 2966965.0], [111.117104, 530967.0625], [118.604897, 51301.789062], [119.085426, 197606.9375], [121.092239, 39120.527344], [121.10128, 1672275.5], [123.107697, 36674.503906], [123.116859, 1373532.375], [123.126213, 33727.292969], [125.132446, 218123.65625], [133.101181, 250410.078125], [135.101395, 38335.296875], [135.116714, 2058360.0], [137.13237, 594819.5], [147.116501, 389580.71875], [149.120056, 54184.664062], [149.123093, 44802.394531], [149.132324, 2400812.25], [151.14798, 322347.0], [161.132538, 329169.9375], [163.133926, 38034.296875], [163.136948, 26840.898438], [163.147873, 1460230.5], [163.161942, 48972.621094], [165.163376, 260825.0], [175.148041, 240895.140625], [177.1633, 564544.0625], [179.178986, 191003.796875], [189.163589, 518070.8125], [191.178253, 196373.890625], [193.195068, 261241.203125], [203.179169, 636088.5625], [205.194305, 201648.984375], [207.210892, 224960.390625], [208.154037, 26143.457031], [217.194641, 381645.125], [219.210129, 151569.34375], [221.226105, 71768.335938], [231.210541, 150507.015625], [233.225876, 35690.214844], [245.226303, 126121.492188], [247.241776, 72884.929688], [249.257889, 46524.527344], [259.242645, 97374.390625], [261.257141, 297098.25], [275.27179, 152211.03125], [287.274048, 34950.226562], [289.288483, 91577.289062], [301.289001, 34873.789062], [315.305054, 36112.6875], [339.510651, 29076.041016], [360.908417, 27509.523438], [371.366272, 679250.3125], [377.691345, 28892.974609], [474.286621, 184127.421875], [474.429626, 31791730.0], [474.572174, 206081.140625]], "ms2_explained_intensity": 0.5125}, {"metadata": {"COMPOUND_NAME": "GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "496.414000", "EXACTMASS": "473.423", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427352", "EXTRACTSCAN": "1966", "SCANS": "855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "855", "FORMULA": "C31H55NO2", "INCHIAUX": "SFRMRUMSOVAGEZ-QZXKDEBZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-001j-4921100000-c1135aa4db5a3f216a9d"}, "peaks": [[52.509338, 1776.2854], [55.055031, 12766.095703], [55.15686, 4064.772461], [57.07061, 3514.493652], [60.618229, 1548.963867], [63.91275, 2206.126465], [67.054764, 8157.932617], [69.067459, 1591.03479], [69.070663, 20961.884766], [70.065659, 8331.678711], [71.086082, 3806.910645], [72.811188, 1608.567139], [79.054817, 10594.128906], [81.07048, 74630.234375], [83.086189, 19138.085938], [86.541969, 1973.632812], [91.054703, 11274.447266], [92.550621, 12841.701172], [93.070412, 24603.898438], [95.085953, 30833.484375], [97.101646, 23929.755859], [105.070221, 20054.957031], [107.085854, 22504.193359], [109.101471, 32008.785156], [111.116928, 10907.610352], [115.534576, 1863.212524], [116.070763, 61604.125], [117.069504, 5345.658203], [119.085838, 17247.853516], [121.101318, 27842.361328], [123.117027, 21601.833984], [125.132767, 10529.106445], [131.084778, 11312.880859], [133.101288, 21785.1875], [135.116684, 31656.136719], [137.132599, 8872.984375], [143.085022, 2429.723877], [145.101181, 18385.724609], [147.11676, 55567.257812], [149.132446, 27949.5], [151.147873, 3982.336914], [157.101028, 3737.019775], [159.116592, 29462.425781], [161.132355, 53028.320312], [163.147842, 20395.205078], [165.163712, 4726.251465], [171.118042, 2340.134766], [173.132217, 20502.054688], [175.147781, 26265.880859], [177.163589, 8307.993164], [184.0728, 3528.979736], [185.132736, 3176.724121], [187.147583, 13413.946289], [189.162766, 10619.375977], [191.180206, 2346.534668], [193.195908, 4055.00708], [199.147736, 6402.824219], [201.163574, 19210.103516], [203.179062, 14595.959961], [205.194092, 3643.29541], [213.163666, 7567.372559], [215.179306, 11259.72168], [217.194717, 7805.461426], [219.210297, 6456.752441], [227.179245, 5721.59375], [229.194962, 6567.144043], [233.226227, 3664.998291], [241.194244, 9183.441406], [243.210648, 3733.350586], [245.227219, 2757.046387], [254.611252, 2210.039062], [255.210968, 19499.091797], [257.224976, 11856.311523], [259.241516, 3939.089111], [269.226868, 3852.377441], [273.258423, 5604.533691], [283.241547, 18801.455078], [285.257141, 5797.43457], [297.257385, 20827.013672], [311.272125, 7578.214844], [325.287842, 3407.371338], [381.350677, 125949.640625], [496.341278, 3405.599609], [496.413879, 79837.882812]], "ms2_explained_intensity": 0.8848}, {"metadata": {"COMPOUND_NAME": "Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-28(29(37)38)15-18-39-36-30(33)34)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28,35H,6-19H2,1-5H3,(H,37,38)(H4,33,34,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427353", "EXTRACTSCAN": "1967", "SCANS": "856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "856", "INCHIAUX": "FDFQOILCEOLACG-BZTGRSCLSA-N", "FORMULA": "C32H58N4O3", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052p-1900060000-1d875e60f4071bdd95df"}, "peaks": [[50.537701, 1892.341919], [55.055069, 2369.889404], [56.263081, 2954.623047], [56.26606, 30542.347656], [57.07058, 5169.293457], [60.82888, 22189.568359], [63.89481, 1858.527954], [67.054993, 2827.380371], [69.070412, 8780.695312], [69.152687, 1871.197632], [70.713516, 1907.380981], [71.086014, 4146.642578], [79.05471, 8442.219727], [81.07045, 56935.117188], [83.085907, 9508.255859], [85.101357, 2806.25415], [88.22934, 1913.514404], [91.054459, 9048.414062], [92.347321, 1925.738159], [92.550758, 10055.976562], [93.070312, 19628.232422], [95.079948, 2507.0271], [95.085983, 39423.074219], [97.101486, 6062.339844], [105.070259, 14588.841797], [107.085861, 19118.445312], [109.101357, 21342.583984], [111.116966, 4229.181152], [117.069656, 13444.478516], [118.065071, 5489.216797], [119.085457, 14198.964844], [121.101219, 14382.458008], [123.116676, 12109.633789], [131.085129, 5821.484375], [132.080856, 9375.018555], [133.101028, 18756.103516], [135.116776, 18493.699219], [136.036514, 7991.04541], [137.132126, 3980.955078], [138.052353, 364981.1875], [143.0728, 6117.299316], [144.056992, 4667.424316], [144.080597, 645367.125], [145.065094, 2894.303223], [145.101196, 5903.646484], [147.116745, 25597.152344], [149.132431, 16130.773438], [151.148026, 5201.929688], [157.573975, 2167.048096], [159.11644, 12424.819336], [159.187363, 2233.921143], [161.107132, 18054.349609], [161.132233, 24997.671875], [162.019089, 5511.966309], [163.147537, 6153.277344], [165.163666, 3914.293213], [173.132233, 5898.50293], [175.147705, 15186.8125], [187.147247, 5124.025879], [189.163254, 8860.026367], [201.163834, 8111.00293], [203.17923, 8042.540527], [215.178986, 11072.064453], [217.195389, 5840.461914], [219.211227, 2571.554688], [229.194717, 4419.945801], [233.226212, 3807.042725], [243.209671, 6190.793945], [257.225708, 4548.585449], [259.241791, 3629.424072], [273.256653, 3627.613281], [278.684875, 2415.976074], [287.273682, 5429.708496], [367.333527, 3753.756836], [369.350861, 27985.140625], [385.346558, 7952.862793], [398.377533, 7338.140625], [416.387695, 134063.703125], [461.920807, 2633.340576], [478.403198, 2949.611084], [482.941711, 2588.671143], [506.395782, 550188.3125], [506.549286, 3811.392334], [530.436096, 5068.96582], [547.370483, 4910.643066], [547.460999, 392694.15625]], "ms2_explained_intensity": 0.82}, {"metadata": {"COMPOUND_NAME": "Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-28(29(37)38)15-18-39-36-30(33)34)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28,35H,6-19H2,1-5H3,(H,37,38)(H4,33,34,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427354", "EXTRACTSCAN": "1968", "SCANS": "857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "857", "INCHIAUX": "FDFQOILCEOLACG-BZTGRSCLSA-N", "FORMULA": "C32H58N4O3", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052e-1902060000-778444336b8864d4fbfa"}, "peaks": [[52.46442, 2126.591309], [55.055, 3188.082031], [56.2631, 5105.815918], [56.266071, 23898.314453], [57.070541, 6271.652832], [58.48064, 1745.994873], [60.825581, 2848.717041], [60.828899, 26014.261719], [65.43232, 2051.591797], [67.054787, 7825.088379], [68.050056, 2540.65332], [69.070663, 11550.172852], [70.06601, 11338.625], [71.086143, 4550.376953], [79.054741, 7307.220215], [81.07045, 52410.460938], [83.086021, 10050.813477], [86.2313, 2000.459595], [91.054626, 9147.926758], [92.550697, 15330.310547], [93.070229, 15857.783203], [95.085991, 37025.265625], [97.095734, 2545.037354], [97.101257, 11019.824219], [105.07016, 22560.535156], [107.085716, 25931.029297], [109.101387, 26116.462891], [110.09639, 7091.155762], [111.117264, 5426.415527], [117.070137, 17607.556641], [118.065262, 9261.116211], [119.085548, 19998.689453], [121.101189, 18093.914062], [123.116608, 12517.553711], [125.132477, 2991.079346], [131.085388, 8685.675781], [132.080765, 10231.669922], [133.100891, 26218.927734], [135.116852, 30281.703125], [136.037415, 4124.731934], [137.13208, 5107.475098], [138.041473, 4969.435547], [138.052353, 244697.921875], [143.07283, 10392.575195], [144.080597, 739396.8125], [145.083252, 13324.958984], [145.100998, 10703.664062], [147.116486, 29602.503906], [149.132584, 10825.926758], [155.060394, 2962.770996], [157.100632, 2902.217285], [159.091766, 2789.948486], [159.116882, 19186.636719], [161.106812, 10745.975586], [161.132233, 30775.636719], [162.109863, 3272.812012], [163.148071, 6064.312988], [173.132507, 8258.867188], [175.14743, 13160.267578], [177.163956, 2690.801758], [178.159286, 2187.726807], [179.178955, 3987.319824], [187.147995, 9944.242188], [189.163834, 6254.794922], [193.195404, 4864.355469], [199.123291, 4295.92041], [199.14798, 4028.702881], [201.163406, 8705.038086], [215.052216, 2578.54834], [215.179184, 7986.040527], [217.192993, 2638.72583], [220.904144, 2566.434814], [229.195328, 5936.650879], [233.225311, 4869.253418], [241.19371, 2911.779297], [243.211182, 3452.782471], [247.242249, 3623.352783], [257.229095, 3400.593018], [273.257599, 3524.987793], [285.797699, 2509.800537], [327.813599, 2715.118164], [341.318054, 13021.626953], [367.33493, 14038.981445], [369.351318, 16067.416016], [386.377625, 5249.550781], [398.336639, 3425.184814], [398.377075, 277148.71875], [404.388275, 2615.131836], [416.332428, 3275.690186], [416.387665, 77226.007812], [478.401031, 2711.242676], [506.395721, 453682.6875], [512.420837, 3581.54834], [529.451416, 51633.132812], [547.460876, 474680.625]], "ms2_explained_intensity": 0.8102}, {"metadata": {"COMPOUND_NAME": "Canavanine_5-Cholestan-3-one (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-28(29(37)38)15-18-39-36-30(33)34)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28,35H,6-19H2,1-5H3,(H,37,38)(H4,33,34,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427355", "EXTRACTSCAN": "1969", "SCANS": "858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "858", "INCHIAUX": "FDFQOILCEOLACG-BZTGRSCLSA-N", "FORMULA": "C32H58N4O3", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][O][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-03dj-1900130000-742c1e905a4d5bb13e6a"}, "peaks": [[55.055119, 17221.720703], [56.2659, 7698.03125], [57.07056, 12529.671875], [60.82542, 13209.407227], [60.828892, 125402.078125], [65.039528, 3952.700928], [67.054977, 32026.738281], [69.070679, 26979.662109], [70.062279, 4299.592285], [70.065857, 79337.171875], [71.086037, 14882.923828], [79.054893, 19176.199219], [81.065598, 8289.755859], [81.07045, 172787.890625], [82.073662, 7556.183105], [83.081459, 4684.583008], [83.086121, 54844.132812], [85.101738, 9104.544922], [91.05471, 17959.873047], [92.549217, 24217.162109], [92.555763, 10676.699219], [93.070351, 58899.816406], [95.049316, 3573.590576], [95.079803, 6265.12207], [95.085953, 196429.1875], [97.101662, 35800.738281], [98.112457, 3356.696045], [105.070236, 42684.925781], [107.078484, 4263.617188], [107.085808, 89182.679688], [109.101433, 129123.34375], [109.109169, 5257.84375], [111.117081, 34226.519531], [112.112396, 3786.008301], [115.05442, 67889.296875], [117.057503, 35451.074219], [117.069962, 7904.718262], [118.06543, 5188.098145], [119.085587, 35057.9375], [121.064629, 4336.083008], [121.101303, 98109.273438], [123.116882, 71140.578125], [123.126053, 4530.227051], [125.132553, 11187.425781], [130.064713, 8975.766602], [131.048645, 5478.102051], [131.085861, 4556.768555], [132.065781, 8057.614258], [132.080719, 159607.0], [133.05423, 6498.280273], [133.064682, 28419.779297], [133.10112, 35764.863281], [134.059982, 56432.207031], [135.106171, 5833.94043], [135.116714, 151536.375], [136.862701, 4520.070312], [137.132324, 28150.589844], [138.052368, 115641.671875], [142.064987, 27068.964844], [143.072693, 11429.757812], [144.080475, 10627.954102], [145.085922, 3358.950928], [145.101135, 13867.993164], [147.116577, 63541.558594], [148.075409, 48479.324219], [149.12001, 3868.153564], [149.123459, 2346.52124], [149.132278, 105710.367188], [149.141937, 3729.921875], [151.147705, 20860.412109], [153.226288, 3564.300049], [159.067642, 20313.576172], [159.116974, 12167.152344], [160.047775, 28644.103516], [160.053497, 20230.974609], [160.07547, 4065748.0], [160.097519, 24978.871094], [160.103027, 30079.326172], [160.110748, 9392.335938], [160.118683, 6182.906738], [161.061172, 4059.646484], [161.078629, 19395.136719], [161.132233, 113187.015625], [163.147797, 62687.265625], [165.163589, 11529.391602], [173.13269, 11705.791992], [174.091339, 10366.042969], [175.14801, 45358.847656], [177.101974, 54368.878906], [177.163223, 30274.580078], [179.180054, 7610.343262], [187.148117, 8509.46582], [189.163483, 26213.160156], [191.179184, 12655.085938], [193.195129, 20882.46875], [201.163086, 17354.222656], [203.179886, 28723.09375], [205.195007, 12720.631836], [207.209915, 15080.316406], [215.180252, 20229.306641], [217.194473, 19728.900391], [219.21019, 14708.368164], [224.706284, 3902.602783], [229.195007, 12298.419922], [231.210449, 6800.205566], [233.225906, 9766.430664], [243.211197, 16154.901367], [245.225418, 7515.341797], [247.241394, 10079.288086], [257.225616, 12592.347656], [259.242157, 11919.975586], [261.256805, 15761.823242], [273.256958, 7359.109375], [275.27298, 6515.164551], [287.271118, 7461.275879], [313.287292, 4075.805908], [369.350586, 85232.03125], [370.355927, 4967.507324], [371.365051, 34188.53125], [388.392792, 14951.783203], [400.392944, 1031426.6875], [414.408081, 6505.55127], [506.394653, 143919.109375], [530.432617, 11119.09375], [543.342102, 4490.431152], [547.460876, 2274288.75], [547.635803, 14449.72168]], "ms2_explained_intensity": 0.7468}, {"metadata": {"COMPOUND_NAME": "Leucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.445000", "EXACTMASS": "499.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h11,21-23,25-30,34H,8-10,12-20H2,1-7H3,(H,35,36)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427356", "EXTRACTSCAN": "1970", "SCANS": "859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "859", "FORMULA": "C33H57NO2", "INCHIAUX": "MXHMJIKONWDSAS-AONBPMGASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00kb-3922000000-5349250828d520502283"}, "peaks": [[53.039532, 12046.274414], [53.774021, 4391.220703], [55.052608, 8121.852539], [55.055111, 91699.929688], [55.602539, 6267.703613], [55.605, 13636.410156], [57.068161, 8132.074219], [57.07074, 108186.0], [65.039467, 11080.992188], [67.054977, 203063.53125], [67.058578, 10925.114258], [69.066818, 6783.57666], [69.070633, 238346.140625], [69.073631, 4062.067871], [70.065758, 5251.054688], [71.082573, 9085.75293], [71.086273, 135025.5], [77.039413, 9587.063477], [79.050262, 5985.068848], [79.054863, 150041.5], [81.070503, 836296.1875], [81.074089, 15938.456055], [83.086113, 299383.375], [85.101669, 71670.71875], [86.096909, 74684.664062], [86.352753, 4413.097168], [88.039833, 8850.299805], [91.05014, 3114.013916], [91.05471, 205754.078125], [91.060371, 11245.113281], [92.549957, 24425.527344], [93.070343, 374862.21875], [95.049622, 21408.59375], [95.085983, 930946.1875], [97.101593, 246526.9375], [97.107933, 10197.049805], [104.594597, 5231.658691], [105.045959, 4986.680664], [105.07019, 471067.0], [107.0858, 467566.125], [107.093246, 10116.444336], [109.101433, 897022.0], [111.109306, 8806.928711], [111.117073, 218524.71875], [116.071007, 10407.516602], [117.070213, 40086.574219], [119.085663, 489030.53125], [121.10128, 465922.78125], [121.110283, 9766.774414], [123.107567, 8595.801758], [123.11689, 391526.625], [124.112198, 10125.707031], [125.132698, 109556.78125], [125.141747, 3242.398438], [127.148727, 5576.929199], [131.085526, 92528.953125], [132.06572, 25500.835938], [132.101776, 129858.4375], [133.093048, 7054.803711], [133.101105, 518864.9375], [135.11673, 960359.625], [137.132355, 150139.140625], [137.143066, 5670.742188], [139.148209, 18476.230469], [144.102676, 5278.884277], [145.101089, 153236.3125], [147.107376, 24038.021484], [147.116653, 1579195.625], [149.119888, 9507.640625], [149.123108, 9864.161133], [149.13237, 670413.375], [151.147797, 118643.351562], [153.163803, 9130.441406], [157.100861, 7213.363281], [159.116669, 204185.3125], [161.104507, 8103.838379], [161.132294, 1392195.75], [163.147873, 186957.0625], [163.168716, 5691.373535], [165.163605, 151759.78125], [165.177094, 9669.855469], [170.117218, 23834.617188], [171.11763, 6297.464355], [173.132141, 124740.78125], [175.1353, 9498.231445], [175.147903, 683154.75], [177.148788, 10911.643555], [177.163528, 94148.835938], [179.179321, 132387.5625], [185.132812, 15241.009766], [186.139893, 9562.036133], [187.147888, 156696.984375], [189.146179, 6753.303711], [189.150253, 4761.994141], [189.163544, 273625.875], [190.371689, 5295.995605], [191.179108, 53511.65625], [193.194916, 109630.726562], [193.212784, 5308.365234], [199.147751, 13185.40625], [200.156082, 8472.255859], [201.163483, 223330.234375], [203.159592, 8211.84668], [203.179184, 264917.25], [205.194885, 126068.40625], [207.210236, 50778.339844], [209.698502, 5820.429688], [215.179138, 352845.375], [217.194794, 173149.484375], [218.758835, 5117.859863], [219.210419, 167972.4375], [219.231766, 8021.601562], [221.225937, 44338.109375], [229.194656, 185884.203125], [229.217606, 5832.494141], [231.210037, 32717.007812], [233.205322, 4314.227539], [233.225937, 195214.484375], [235.242111, 34174.539062], [241.194916, 16521.181641], [243.210358, 332154.59375], [245.225891, 51673.472656], [247.241623, 145406.375], [249.257111, 14521.149414], [255.210953, 14828.198242], [257.225891, 209074.9375], [259.217712, 5426.349121], [259.241547, 244537.59375], [259.269257, 8889.924805], [261.257446, 65614.859375], [271.242065, 15019.050781], [273.257233, 143236.84375], [275.27298, 9726.546875], [285.256317, 27665.296875], [287.272644, 169008.203125], [299.271362, 32143.152344], [301.288361, 9254.729492], [313.288269, 46035.011719], [327.303772, 16097.949219], [341.323395, 7673.515625], [344.427307, 5093.433105], [369.254089, 19937.117188], [369.277008, 17136.556641], [369.314056, 38780.945312], [369.350769, 2613745.5], [430.051239, 5827.172363], [445.675781, 5793.409668], [500.446381, 308483.71875], [500.511505, 12100.0625]], "ms2_explained_intensity": 0.9328}, {"metadata": {"COMPOUND_NAME": "Leucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.445000", "EXACTMASS": "499.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h11,21-23,25-30,34H,8-10,12-20H2,1-7H3,(H,35,36)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427357", "EXTRACTSCAN": "1971", "SCANS": "860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "860", "FORMULA": "C33H57NO2", "INCHIAUX": "MXHMJIKONWDSAS-AONBPMGASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-3911030000-aea759ab7c8457d1de3b"}, "peaks": [[51.546841, 6622.75293], [55.055111, 75959.234375], [55.602001, 34065.9375], [55.605019, 257638.265625], [57.07074, 97218.523438], [58.221409, 7562.612793], [64.368263, 8930.723633], [67.051514, 15969.164062], [67.054947, 194116.828125], [67.88205, 9410.97168], [68.050133, 25378.787109], [69.070618, 277934.03125], [71.086227, 115922.59375], [79.054871, 171300.921875], [79.951347, 7983.764648], [81.07048, 1169931.375], [81.075546, 20318.947266], [82.065697, 12445.429688], [83.086098, 250370.34375], [83.091103, 8802.543945], [84.081383, 22805.644531], [85.10154, 40789.800781], [86.096947, 642456.75], [91.05468, 175358.59375], [92.551559, 91492.304688], [93.070351, 446833.53125], [95.049721, 24343.453125], [95.08596, 904516.375], [95.092331, 18794.912109], [97.101509, 169680.375], [105.07016, 445816.8125], [107.078308, 11589.073242], [107.085808, 471089.4375], [109.064751, 14373.360352], [109.093468, 13392.598633], [109.101418, 689560.1875], [109.109177, 17273.744141], [111.117058, 190468.8125], [114.05526, 50978.316406], [116.070732, 16414.501953], [117.070183, 35856.605469], [119.076912, 15973.486328], [119.085648, 492623.6875], [119.094398, 15802.810547], [121.09227, 14823.395508], [121.101219, 360522.9375], [123.107658, 13508.889648], [123.116814, 309509.5], [124.112099, 496857.15625], [125.108994, 16941.744141], [125.132713, 66786.710938], [131.085495, 82295.9375], [132.065445, 58168.34375], [132.093811, 15301.307617], [132.101791, 764589.9375], [132.116516, 12206.492188], [133.101105, 487146.09375], [133.111389, 19085.205078], [135.116699, 985560.8125], [137.132446, 138107.328125], [137.141907, 13066.321289], [138.128006, 11877.799805], [138.276382, 8301.302734], [139.148315, 10825.977539], [145.100952, 169820.765625], [146.10881, 14391.844727], [146.96907, 10137.908203], [147.107361, 17643.574219], [147.116638, 961199.6875], [149.122452, 9379.523438], [149.132294, 447569.5625], [149.144653, 13397.035156], [151.147827, 98112.898438], [153.164352, 10303.196289], [159.116608, 171419.015625], [161.121185, 19474.898438], [161.132263, 1279164.0], [163.147827, 186240.796875], [163.160278, 15323.011719], [165.163773, 81189.09375], [170.105133, 10025.767578], [170.117249, 952401.375], [172.181946, 8352.712891], [173.132202, 115874.789062], [175.135971, 6387.085449], [175.147873, 476451.15625], [177.163376, 80208.375], [179.179138, 67627.15625], [184.133118, 21764.912109], [187.147781, 152188.328125], [189.163528, 204565.40625], [191.179642, 48289.226562], [193.195129, 84295.8125], [200.157928, 9880.271484], [201.163391, 227873.140625], [203.179352, 169215.515625], [205.194778, 91474.179688], [207.210388, 57306.359375], [212.163864, 15453.881836], [215.17923, 247384.59375], [215.199936, 12771.452148], [217.195023, 108292.46875], [219.210556, 103507.492188], [221.22612, 21392.652344], [229.194489, 139561.921875], [231.210617, 31486.171875], [233.226044, 113115.046875], [243.210266, 223891.953125], [245.226334, 39073.121094], [247.240906, 66702.367188], [255.209686, 9661.829102], [257.201111, 13681.730469], [257.226044, 157317.75], [259.241638, 146206.8125], [261.257324, 55858.46875], [271.241486, 19248.044922], [273.257141, 80378.0625], [275.273895, 25112.908203], [285.258026, 22408.027344], [287.272766, 128643.226562], [289.288177, 13390.755859], [299.272644, 20789.697266], [301.290222, 29146.345703], [313.289795, 48353.765625], [327.303619, 43183.65625], [355.581146, 10438.594727], [369.089172, 8507.3125], [369.350708, 1375993.75], [454.43869, 88845.1875], [500.250427, 16325.267578], [500.445221, 4973357.0], [500.562988, 27522.060547], [500.596954, 28892.972656]], "ms2_explained_intensity": 0.7543}, {"metadata": {"COMPOUND_NAME": "Histamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.431000", "EXACTMASS": "479.424", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53N3/c1-22(2)7-6-8-23(3)28-11-12-29-27-10-9-24-19-25(34-18-15-26-20-33-21-35-26)13-16-31(24,4)30(27)14-17-32(28,29)5/h9,20-23,25,27-30,34H,6-8,10-19H2,1-5H3,(H,33,35)/t23-,25?,27+,28-,29+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427358", "EXTRACTSCAN": "1972", "SCANS": "861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "861", "FORMULA": "C32H53N3", "INCHIAUX": "GMGCLOHDOOIBBS-RJCXIOINSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001i-5900800000-7b366b63bb2d276830e6"}, "peaks": [[53.380989, 7470.458984], [67.054878, 3531.704346], [69.070427, 3836.215576], [71.086121, 1956.177124], [75.799187, 1561.256836], [76.861572, 1521.70874], [79.054779, 2050.114258], [81.070473, 16165.133789], [83.060547, 2205.429688], [83.085953, 4028.655518], [89.519859, 1684.107666], [92.551758, 7622.668457], [93.070183, 6367.842773], [95.060799, 19469.722656], [95.086029, 14789.672852], [97.101753, 2589.262695], [105.070099, 7164.128906], [107.085777, 6455.17334], [109.101379, 12070.273438], [112.079773, 3260.902344], [112.087067, 39828.558594], [119.085472, 7033.878418], [121.101112, 7723.150391], [123.00914, 2087.742188], [123.116699, 5679.811523], [124.087303, 3213.44873], [133.101212, 6916.600098], [135.116776, 9140.099609], [137.132278, 2420.42041], [147.11673, 16724.746094], [149.132614, 6872.268066], [150.102539, 6747.008301], [159.116653, 5284.61084], [161.13205, 12602.4375], [175.148117, 7046.248047], [187.148209, 2129.854248], [215.179352, 3704.868408], [243.209793, 1865.266602], [256.136353, 1680.775879], [259.536133, 1900.294434], [302.864075, 1971.872559], [369.350159, 12413.185547], [480.358459, 3793.809814], [480.430145, 153307.0], [480.501495, 4035.654297], [486.682678, 2292.591797]], "ms2_explained_intensity": 0.5771}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "530.422000", "EXACTMASS": "529.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H55NO4/c1-20(2)9-8-10-21(3)27-13-14-28-26-12-11-24-19-25(34-30(31(36)37)22(4)38-23(5)35)15-17-32(24,6)29(26)16-18-33(27,28)7/h11,20-22,25-30,34H,8-10,12-19H2,1-7H3,(H,36,37)/t21-,22-,25?,26+,27-,28+,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427359", "EXTRACTSCAN": "1973", "SCANS": "862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "862", "FORMULA": "C33H55NO4", "INCHIAUX": "BMKLDULVKXXFPX-VCEKTNGQSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-001i-3903000000-a6046c735aa41344b947"}, "peaks": [[53.39613, 1436.96106], [54.185219, 1364.28125], [57.07053, 3339.833496], [67.054741, 4267.614746], [68.050179, 2846.260986], [69.07048, 4125.228516], [79.054863, 5154.162598], [81.070427, 13584.426758], [83.085907, 4686.521484], [84.894524, 1665.503174], [86.060547, 21106.359375], [88.78566, 2075.445801], [91.054451, 3937.04541], [92.55365, 11082.949219], [93.070267, 11283.479492], [93.254433, 1843.626099], [94.078506, 2383.989258], [95.085922, 26358.683594], [97.101433, 4149.021973], [105.070099, 8065.158691], [107.049263, 7413.723633], [107.08564, 11633.730469], [107.858803, 1778.575073], [109.064369, 1965.731079], [109.101303, 9304.889648], [111.116501, 2306.408691], [112.700073, 1866.064087], [117.069977, 4840.796875], [119.08567, 8157.592773], [121.064796, 4796.898926], [121.101082, 8579.867188], [123.080643, 4310.123535], [123.116707, 2544.096191], [131.085297, 5786.347656], [132.055069, 4153.957031], [132.065399, 122279.742188], [133.085785, 2435.136719], [133.101044, 7522.577637], [135.080399, 3016.880859], [135.116638, 12039.857422], [136.088379, 4814.965332], [142.077805, 2719.906006], [143.084991, 10791.208984], [145.100922, 10876.05957], [147.080276, 2878.666992], [147.116608, 5959.901367], [148.013626, 3208.619873], [148.060104, 10457.713867], [149.132126, 7926.641602], [156.092773, 3238.598145], [157.101028, 11491.53125], [158.108841, 2593.22876], [159.117111, 9611.219727], [161.095932, 7747.594727], [161.132462, 5525.777832], [163.148087, 3802.705566], [171.115891, 4346.663574], [173.13269, 4816.192871], [175.111938, 3445.810547], [176.120285, 2352.35791], [177.164459, 3413.673584], [183.11673, 2577.092285], [185.131592, 2119.984619], [186.052505, 2271.111328], [187.147964, 2947.509521], [197.132416, 3066.211182], [201.16333, 2553.810791], [205.193512, 2314.725586], [207.065079, 1906.08667], [211.147873, 5653.008301], [214.997604, 1925.826172], [215.179504, 2795.936279], [229.15863, 3744.868408], [233.190063, 2003.708496], [247.241501, 7194.666992], [253.194717, 4257.741211], [271.205414, 3034.61084], [351.30304, 2834.181152], [355.29837, 3411.702881], [356.305786, 18397.6875], [365.320862, 3138.070312], [366.327362, 17846.539062], [369.314575, 53514.789062], [384.337646, 43451.105469], [514.38623, 3685.672852], [532.410339, 3877.633789]], "ms2_explained_intensity": 0.9346}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.409000", "EXACTMASS": "499.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h9,20-21,23-29,34H,6-8,10-19H2,1-5H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427360", "EXTRACTSCAN": "1974", "SCANS": "863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "863", "FORMULA": "C32H53NO3", "INCHIAUX": "DMZOCZWHJSEUEF-SAHXLXHQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-014j-3922000000-7fa39a31bf5a6d83b66f"}, "peaks": [[53.094002, 4237.567383], [54.046268, 3886.645508], [55.055069, 62017.664062], [55.314571, 4254.811035], [55.601009, 27679.091797], [57.070751, 60285.871094], [60.392029, 3961.384033], [62.255951, 4868.741699], [63.531448, 4680.426758], [64.784393, 4698.448242], [65.270729, 4736.11377], [67.054916, 103073.492188], [68.050247, 16570.783203], [69.066772, 8392.291016], [69.070572, 150463.859375], [71.086227, 77095.882812], [77.039368, 8283.922852], [79.054802, 91899.6875], [81.070427, 534633.9375], [83.086082, 183261.609375], [85.10173, 44368.035156], [86.060623, 78346.328125], [86.096817, 9500.682617], [91.054649, 119722.859375], [92.552208, 59532.785156], [93.070328, 234222.140625], [93.074966, 3326.906982], [95.049438, 16157.239258], [95.085922, 601797.1875], [95.090477, 11966.392578], [97.101517, 138988.203125], [105.070137, 288824.78125], [106.451469, 4956.771484], [107.074898, 6244.039551], [107.085777, 282359.34375], [109.06456, 5922.999023], [109.101387, 570002.75], [111.116966, 153634.21875], [116.070763, 12715.896484], [117.070007, 20801.277344], [119.076668, 11394.016602], [119.085571, 294888.875], [121.088257, 6486.772949], [121.092171, 10159.914062], [121.101227, 314881.03125], [123.107727, 7942.01416], [123.116837, 277997.15625], [123.125931, 7012.376465], [125.132309, 50225.398438], [131.085449, 57404.515625], [132.055206, 12883.051758], [132.065399, 485014.4375], [132.075821, 8896.357422], [132.101883, 17961.675781], [133.101059, 326718.03125], [135.116669, 591577.6875], [137.132309, 86924.484375], [139.147675, 9758.597656], [144.065521, 48303.535156], [145.100998, 103548.054688], [147.116592, 998686.1875], [149.119995, 11365.750977], [149.132309, 420926.3125], [149.144562, 12056.176758], [151.147858, 88781.054688], [153.163345, 6291.597656], [159.116592, 127149.796875], [161.132187, 892568.75], [163.147629, 130646.6875], [165.16362, 101297.3125], [170.080521, 6309.061523], [171.117126, 5923.578125], [173.132111, 85950.234375], [175.147797, 431767.3125], [177.163651, 56259.761719], [179.179047, 66898.390625], [185.13176, 6971.587891], [187.147781, 122114.257812], [189.163513, 177972.8125], [191.179092, 40186.082031], [193.195114, 66295.789062], [201.145111, 10405.490234], [201.163513, 155888.28125], [203.179199, 166632.40625], [205.194672, 62207.203125], [207.209732, 29914.890625], [215.179062, 236089.171875], [217.17569, 9631.291992], [217.194717, 96348.53125], [219.21048, 103808.84375], [221.226089, 31331.917969], [229.194687, 115878.71875], [231.210068, 22741.677734], [233.225861, 132895.265625], [235.241089, 23252.601562], [241.194092, 10085.782227], [243.210144, 228416.078125], [243.231506, 4620.312012], [245.226166, 37456.328125], [247.241364, 96131.0], [249.256882, 9045.794922], [255.210266, 13161.183594], [256.216248, 5842.648438], [257.2258, 141844.890625], [259.241669, 157800.8125], [261.256989, 44615.003906], [271.240997, 16493.412109], [273.257263, 102712.570312], [285.257751, 19458.560547], [287.272919, 117883.445312], [299.271912, 19443.953125], [313.287384, 36427.652344], [319.11795, 7179.833984], [327.303131, 14202.09375], [369.350555, 2098246.25], [369.445587, 18600.767578], [500.329559, 7488.87207], [500.405945, 520146.46875]], "ms2_explained_intensity": 0.9233}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.409000", "EXACTMASS": "499.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h9,20-21,23-29,34H,6-8,10-19H2,1-5H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427361", "EXTRACTSCAN": "1975", "SCANS": "864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "864", "FORMULA": "C32H53NO3", "INCHIAUX": "DMZOCZWHJSEUEF-SAHXLXHQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0ue9-3910040000-788f9670b51d984ea1ee"}, "peaks": [[50.230122, 2477.313965], [51.487282, 2543.334229], [53.03944, 4946.351562], [55.055111, 40733.253906], [55.597969, 20986.183594], [55.601002, 148391.359375], [57.06852, 3037.239258], [57.070728, 34809.757812], [66.9953, 3109.345459], [67.051537, 5927.530273], [67.054993, 89444.0], [68.050179, 90470.09375], [69.07061, 91300.140625], [70.065689, 4303.577637], [71.086273, 41299.402344], [78.618492, 2978.269043], [79.05484, 56480.886719], [81.070473, 461154.6875], [83.086098, 105959.445312], [84.044937, 44648.246094], [85.101624, 18602.023438], [86.06057, 467675.5625], [91.054611, 60648.941406], [92.550102, 29093.125], [92.556297, 4948.153809], [93.07032, 157558.65625], [95.049759, 9310.808594], [95.085953, 378445.9375], [95.092239, 7447.071289], [95.865387, 4634.078125], [97.101608, 74649.765625], [102.055519, 4309.818848], [105.070183, 172187.515625], [107.078377, 6464.647949], [107.085777, 192587.09375], [108.081039, 11869.087891], [109.093521, 3976.408936], [109.101433, 310108.9375], [111.117027, 59760.332031], [111.234917, 3656.674561], [112.039513, 10506.088867], [114.055077, 24024.322266], [116.070137, 7026.010254], [117.070129, 14332.373047], [117.948097, 3076.879639], [119.076927, 5746.129883], [119.085663, 163163.671875], [119.094414, 6231.248535], [121.101273, 147032.078125], [123.116867, 137472.28125], [123.126244, 5113.916016], [124.075699, 23536.933594], [125.099609, 5140.505371], [125.132523, 30498.167969], [127.148308, 3312.5979], [130.042175, 3506.335449], [130.04982, 269945.6875], [131.085266, 30215.296875], [132.065445, 1242915.0], [133.092651, 3136.966064], [133.101074, 165855.96875], [135.116699, 280741.53125], [137.132294, 52470.605469], [139.14827, 5907.939941], [142.086441, 13826.060547], [144.06543, 11981.089844], [145.101044, 61088.59375], [145.112106, 5282.807617], [147.104218, 5860.270996], [147.107498, 5599.492188], [147.116608, 392725.59375], [149.123047, 2651.866699], [149.132324, 192484.234375], [149.144577, 6552.817871], [151.147797, 41491.292969], [152.070618, 17773.126953], [159.116653, 63828.601562], [161.132263, 360907.9375], [163.147873, 72469.28125], [163.161575, 3429.359131], [165.16391, 35399.078125], [170.069565, 15454.144531], [170.080902, 808275.25], [173.132339, 40909.484375], [175.147858, 163586.3125], [175.163345, 7252.581543], [177.163651, 27327.851562], [179.179321, 24584.611328], [183.092804, 3755.815918], [184.09671, 8827.359375], [186.140533, 4934.639648], [187.147705, 51502.894531], [189.163467, 55838.964844], [189.179565, 6423.387207], [191.178726, 17442.382812], [193.194839, 29484.238281], [199.146851, 4695.16748], [200.15509, 4464.291016], [201.163513, 75927.375], [203.179169, 48949.511719], [205.195419, 30063.564453], [207.211014, 23574.5625], [215.179153, 83801.882812], [217.194763, 38986.53125], [219.210541, 32565.261719], [221.225815, 7022.618164], [229.194916, 37077.476562], [231.210342, 11126.331055], [233.226044, 34415.457031], [235.241013, 6557.834961], [241.193893, 3807.298096], [243.210022, 58467.210938], [245.226318, 16916.632812], [247.242004, 27606.488281], [257.226044, 34189.683594], [259.241577, 48986.441406], [261.257141, 16026.03418], [271.238647, 4123.23584], [273.257782, 19928.900391], [275.273743, 10094.00293], [287.272278, 31817.71875], [289.28894, 5215.407715], [299.272552, 5680.776855], [301.287323, 16698.181641], [313.288635, 8664.144531], [319.790192, 4966.915527], [327.302429, 4317.144043], [369.350616, 336020.40625], [371.365906, 32187.144531], [454.401703, 7546.400879], [500.210175, 6378.109375], [500.408478, 2847687.75], [500.561035, 20278.046875]], "ms2_explained_intensity": 0.7102}, {"metadata": {"COMPOUND_NAME": "o-acetyl threonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "532.435000", "EXACTMASS": "531.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C33H57NO4/c1-20(2)9-8-10-21(3)27-13-14-28-26-12-11-24-19-25(34-30(31(36)37)22(4)38-23(5)35)15-17-32(24,6)29(26)16-18-33(27,28)7/h20-22,24-30,34H,8-19H2,1-7H3,(H,36,37)/t21-,22-,24?,25?,26+,27-,28+,29+,30+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427362", "EXTRACTSCAN": "1976", "SCANS": "865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "865", "FORMULA": "C33H57NO4", "INCHIAUX": "JEOOJBWLNVFNCH-BPWCAWMPSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0159-3915000000-0b04d827ac61a605d9d0"}, "peaks": [[55.055019, 3239.631592], [57.07066, 3695.518799], [67.05497, 4886.396973], [69.070511, 7005.204102], [70.9207, 1764.742188], [71.086227, 2873.04248], [79.054817, 8152.462402], [81.070511, 17164.376953], [83.086021, 6325.388184], [86.096931, 10541.662109], [87.807961, 1807.773438], [91.054581, 7022.437988], [92.548203, 3379.169922], [92.554291, 5946.078125], [93.070419, 13635.50293], [94.078407, 4512.208008], [95.080528, 3072.739014], [95.085983, 37318.09375], [97.101608, 5293.544922], [102.091423, 3411.968994], [103.693176, 1969.933105], [105.070099, 16273.880859], [107.049377, 9749.980469], [107.085732, 15678.474609], [108.057213, 3037.307129], [109.065193, 2531.723633], [109.101311, 10141.198242], [111.117218, 2219.270752], [117.07003, 6046.039551], [118.078392, 3014.283203], [119.085823, 10377.900391], [120.093674, 2137.181152], [121.064873, 8238.822266], [121.101311, 13884.380859], [123.080566, 5377.05127], [123.117027, 8029.240723], [129.069962, 3629.656006], [131.085175, 11599.40625], [132.10202, 14204.118164], [133.10112, 16699.828125], [135.080109, 2240.682617], [135.116577, 20624.666016], [136.088303, 11234.929688], [137.13237, 2804.669189], [141.069672, 3037.057373], [143.085495, 14689.798828], [145.101028, 14051.751953], [146.108902, 2086.697998], [147.080597, 2916.055176], [147.106094, 2206.81543], [147.116486, 13001.779297], [149.132431, 9177.745117], [155.085785, 3875.688965], [156.093628, 6102.183594], [157.100983, 13082.405273], [158.108978, 8195.704102], [159.080811, 2927.071777], [159.116821, 14989.294922], [161.095963, 12457.210938], [161.131927, 6794.896484], [163.148132, 5508.498535], [165.16301, 2470.297607], [169.101135, 4593.605957], [170.107376, 2032.869507], [171.116577, 6323.305176], [173.13266, 7071.043945], [175.111282, 2160.469482], [175.148346, 2244.74707], [177.163635, 4297.303711], [183.116287, 3569.009521], [185.132812, 3032.407471], [187.147903, 4747.615234], [189.163727, 2987.225586], [197.133286, 2581.669189], [199.147629, 4367.723633], [201.163956, 2537.105469], [210.759903, 2275.747314], [211.148514, 7910.970215], [215.144424, 2762.918701], [217.196167, 2272.388916], [219.210037, 2901.24707], [229.15834, 5692.853027], [243.174545, 2577.107666], [243.210312, 2145.394043], [245.227112, 2367.380615], [247.241791, 10647.487305], [253.194046, 6853.158691], [271.205627, 4719.715332], [311.123932, 2231.028564], [351.303375, 5717.786133], [352.999237, 2411.953857], [355.300873, 3909.213379], [356.306396, 29556.708984], [356.347229, 2692.865723], [365.317291, 4560.380371], [366.327637, 29204.935547], [369.266907, 3409.054688], [369.31424, 96932.546875], [383.328918, 2280.193359], [384.33783, 68839.726562], [384.375671, 1458.398682], [384.388489, 2325.808838], [427.472565, 2189.316162], [439.490967, 2110.074707]], "ms2_explained_intensity": 0.9496}, {"metadata": {"COMPOUND_NAME": "O-succinyl homoserine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "588.424000", "EXACTMASS": "587.419", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO6/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(15-18-34(24,4)29(26)16-19-35(27,28)5)36-30(33(40)41)17-20-42-32(39)14-13-31(37)38/h9,22-23,25-30,36H,6-8,10-21H2,1-5H3,(H,37,38)(H,40,41)/t23-,25?,26+,27-,28+,29+,30+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427363", "EXTRACTSCAN": "1977", "SCANS": "866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "866", "FORMULA": "C35H57NO6", "INCHIAUX": "FMJCHEYJMHGWTE-VSCAKLPGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]", "SPLASH": "splash10-014s-4922000000-ef95a7e8666767942e1c"}, "peaks": [[50.281551, 1669.122559], [52.154869, 1562.552124], [55.055069, 2808.242432], [58.93026, 1647.02478], [63.125961, 2202.326416], [63.817379, 1592.261597], [65.693123, 1664.606079], [67.054916, 3468.187256], [69.070518, 7980.801758], [74.030693, 1606.279907], [74.034866, 1817.901367], [75.782242, 1758.046509], [79.054764, 2902.123535], [79.773552, 1628.799316], [81.07048, 29183.648438], [83.085854, 9300.943359], [91.054626, 6905.849609], [91.372177, 2361.55542], [92.54837, 9535.696289], [92.554962, 11779.15625], [93.070267, 11538.789062], [95.085861, 23110.453125], [97.101418, 5553.393555], [98.405647, 2294.986328], [102.05497, 5896.209473], [105.069923, 14789.426758], [106.995087, 2004.571411], [107.085716, 12573.424805], [109.101509, 25520.607422], [111.116829, 5579.85791], [119.085716, 14602.485352], [120.166161, 2041.342773], [121.101334, 13822.076172], [123.116959, 11375.811523], [125.132187, 2651.010498], [133.101212, 12394.288086], [135.11676, 22138.951172], [137.132217, 5531.270508], [145.100845, 5927.945312], [147.116562, 37998.570312], [149.132339, 18551.150391], [151.147705, 3300.355713], [159.104736, 2286.842285], [159.116699, 5310.396973], [160.075684, 2227.184814], [161.132172, 37714.449219], [163.147354, 4932.608887], [165.163559, 3901.39209], [173.132446, 3090.760986], [175.148102, 16410.039062], [177.163696, 3685.065918], [187.146866, 3601.385742], [189.163696, 7812.940918], [193.194122, 3800.852051], [201.163345, 7524.291016], [203.179108, 6468.189941], [205.194839, 4148.891602], [215.179123, 8287.583008], [217.194366, 3832.4104], [219.209824, 4111.32959], [220.081879, 12619.700195], [223.747009, 2022.178955], [229.194016, 3678.96167], [233.225159, 5188.268555], [243.210358, 7766.604004], [247.241272, 2979.997314], [257.225342, 5678.492188], [259.241516, 4943.400879], [273.257385, 3454.876465], [280.805634, 2260.999023], [287.273743, 3522.697754], [367.242493, 2651.533691], [369.350616, 81662.125], [588.424194, 31723.617188]], "ms2_explained_intensity": 0.8649}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.433000", "EXACTMASS": "505.428", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427364", "EXTRACTSCAN": "1978", "SCANS": "867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "867", "FORMULA": "C35H55NO", "INCHIAUX": "ZUVQZHBXHKIETO-AXJHPPRQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0ab9-1911000000-5e10b4f7bf4be171f0a4"}, "peaks": [[50.33186, 2070.303955], [55.055111, 23305.128906], [56.26627, 11323.712891], [56.267769, 3573.680908], [56.2705, 13753.753906], [56.43008, 2743.126709], [57.07074, 32202.974609], [65.039291, 3704.387451], [67.054993, 52392.921875], [69.070618, 62723.390625], [71.08625, 37885.390625], [77.039322, 7553.103516], [77.085678, 2463.626465], [79.054787, 54604.917969], [79.509354, 2577.830322], [81.070488, 206260.546875], [81.074364, 3306.426025], [83.086098, 67076.40625], [85.1017, 18619.560547], [87.044601, 4459.447266], [91.054649, 60262.019531], [92.54892, 15625.242188], [92.555634, 10617.905273], [93.07032, 95606.164062], [95.049606, 11767.057617], [95.079674, 4941.897461], [95.08596, 198555.09375], [97.10154, 59350.105469], [103.054497, 12905.004883], [105.070183, 1364909.375], [105.084534, 6985.99707], [106.073563, 12414.871094], [107.078377, 5230.230957], [107.08577, 141321.46875], [107.472481, 3140.569824], [109.06501, 6690.290527], [109.093529, 3931.774414], [109.101402, 141738.4375], [109.109047, 5021.172363], [111.117088, 55794.761719], [115.054237, 3859.197021], [117.07, 62191.464844], [119.07682, 4089.740234], [119.085587, 104847.140625], [120.080917, 3272.752197], [121.064751, 12598.642578], [121.092377, 5264.812012], [121.101196, 101893.578125], [122.096497, 942916.0625], [123.080307, 13834.636719], [123.099907, 13765.87793], [123.1101, 1820.137329], [123.116837, 72653.34375], [125.132332, 23969.230469], [128.06134, 3472.380127], [129.069839, 16126.426758], [129.898041, 2905.667969], [130.077606, 5745.850586], [131.077682, 2671.847656], [131.085388, 117253.03125], [133.093292, 4736.584473], [133.101074, 217592.921875], [135.116699, 80914.945312], [136.037003, 3744.459961], [137.132309, 30921.148438], [138.052368, 205073.0], [142.077835, 4941.227539], [143.085526, 32173.375], [144.092926, 5954.272461], [145.101028, 195259.5], [146.10585, 3321.346924], [147.116623, 158448.890625], [147.12854, 4710.052246], [149.096146, 4038.977783], [149.121246, 5563.618652], [149.132401, 64911.78125], [151.111038, 3672.952148], [151.148071, 19822.810547], [157.100998, 71563.28125], [158.105164, 5650.024414], [159.116653, 428524.5], [161.118713, 6366.69873], [161.132187, 114354.890625], [163.111954, 4692.421875], [163.147919, 27011.144531], [165.163895, 18081.748047], [171.116516, 33592.730469], [173.132385, 135463.578125], [175.147903, 53296.328125], [177.126999, 11065.512695], [177.163437, 19417.722656], [179.179108, 18784.160156], [183.116501, 4423.168945], [184.123901, 2915.0], [185.132019, 47495.679688], [186.137421, 3778.226074], [187.14798, 88651.320312], [189.163406, 24886.181641], [191.142685, 10608.707031], [191.179672, 18722.066406], [193.195145, 21217.251953], [197.132187, 4575.009766], [198.138916, 2956.73877], [199.147858, 68609.71875], [201.163452, 94319.078125], [203.179596, 20935.632812], [205.158478, 5414.558594], [205.194809, 32303.845703], [207.210342, 11961.077148], [213.147461, 2260.349121], [213.163376, 108572.203125], [213.184174, 3843.759521], [215.17897, 55833.003906], [217.158997, 14931.376953], [217.194, 14172.144531], [219.210495, 28928.169922], [221.226486, 3838.469727], [227.179138, 46033.835938], [229.194489, 17964.162109], [231.174561, 7864.478027], [231.210678, 10511.720703], [233.225769, 37983.378906], [241.194443, 78559.734375], [243.210495, 11180.933594], [245.225571, 19968.148438], [247.20636, 2924.100342], [247.215027, 3558.946777], [247.241226, 34883.640625], [253.19426, 6609.915039], [254.201691, 7844.201172], [255.210617, 61300.128906], [257.225555, 18070.382812], [259.205658, 6795.341797], [259.241577, 35177.96875], [261.256531, 9502.201172], [269.224762, 7005.975098], [271.241882, 18076.148438], [273.221161, 8680.446289], [273.256958, 26807.070312], [275.272766, 3788.750977], [283.240906, 11798.016602], [285.25708, 15412.936523], [287.24118, 3147.710205], [287.272003, 14420.338867], [297.255768, 6123.688477], [299.273071, 11860.954102], [301.287842, 18417.242188], [303.269043, 5925.93457], [311.273041, 13676.708984], [313.288269, 70768.945312], [325.288208, 9370.401367], [327.303345, 20587.666016], [341.320404, 3995.763428], [357.352386, 3180.88623], [366.325775, 4563.874512], [367.335052, 734471.75], [384.333221, 4600.209961], [385.345367, 199143.609375], [385.38385, 2912.042236], [420.362183, 27690.6875], [450.0448, 3491.394043], [506.391785, 122218.265625], [506.433258, 194697.328125]], "ms2_explained_intensity": 0.8973}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.435000", "EXACTMASS": "505.428", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427365", "EXTRACTSCAN": "1979", "SCANS": "868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "868", "FORMULA": "C35H55NO", "INCHIAUX": "ZUVQZHBXHKIETO-AXJHPPRQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-05us-5921010000-2bfb8f2a4632a719d6e0"}, "peaks": [[51.798069, 8409.991211], [53.039291, 20559.128906], [54.293499, 6969.775879], [55.05505, 89798.90625], [56.26754, 19654.253906], [56.270458, 85175.546875], [57.070728, 100207.523438], [65.039429, 18161.957031], [67.051521, 13737.4375], [67.054993, 255024.59375], [68.075439, 6954.973145], [69.066818, 8923.924805], [69.07061, 236269.078125], [71.086243, 152251.453125], [77.039482, 17411.947266], [79.003059, 8706.725586], [79.050194, 13981.68457], [79.05484, 332011.78125], [79.058762, 6625.00293], [81.070473, 4286947.0], [81.074242, 69837.40625], [81.078018, 29366.708984], [81.080406, 34208.898438], [83.086052, 277733.5], [85.101677, 93607.898438], [85.605263, 8466.742188], [85.849022, 7794.690918], [91.054657, 282442.34375], [91.060349, 10859.228516], [92.54937, 58911.144531], [92.555946, 26350.447266], [92.653526, 9205.416992], [93.070312, 647039.5], [95.04966, 53902.972656], [95.085953, 1041039.6875], [96.927094, 7769.605957], [97.101593, 236368.125], [102.72538, 8280.47168], [103.054543, 22481.978516], [105.045197, 16519.546875], [105.070168, 498228.0625], [107.08577, 622447.8125], [108.092537, 8399.143555], [109.093391, 14905.308594], [109.10141, 844462.125], [111.109337, 11998.657227], [111.117058, 239405.140625], [113.168938, 7202.237793], [117.070091, 37369.960938], [119.076859, 15931.453125], [119.085632, 447330.65625], [119.094559, 7882.181641], [121.06485, 2157700.75], [121.09243, 20663.746094], [121.101196, 537600.3125], [123.116852, 418963.5], [123.126167, 13890.020508], [125.13237, 100684.28125], [131.085556, 84146.945312], [133.093262, 9410.230469], [133.101059, 545821.1875], [135.116699, 810786.0], [136.075851, 40206.742188], [137.132294, 190558.359375], [138.05246, 123236.117188], [138.091141, 763435.8125], [139.147995, 22486.458984], [145.101044, 169027.15625], [145.112137, 14630.625], [147.107712, 23907.332031], [147.116608, 1228704.125], [149.123428, 11425.255859], [149.132339, 617844.625], [149.144608, 18920.248047], [150.090927, 24398.421875], [151.147858, 151592.921875], [153.163452, 9629.464844], [159.116669, 207441.25], [161.132233, 1102809.25], [163.136978, 6612.400879], [163.147797, 261670.578125], [165.163559, 150371.75], [165.909012, 9524.59668], [173.132141, 120133.554688], [175.136108, 7644.291992], [175.147873, 650852.9375], [176.106781, 224774.5], [177.163406, 122238.375], [179.179306, 149722.40625], [187.147995, 178834.21875], [189.146072, 15293.026367], [189.150558, 7647.819336], [189.163513, 386430.96875], [190.121185, 8442.046875], [191.179001, 60436.121094], [193.195053, 129473.539062], [200.156708, 10635.65918], [201.163391, 277907.5], [203.179306, 277712.84375], [205.195007, 112818.367188], [207.210388, 86992.875], [212.864746, 11013.145508], [215.179062, 374100.5], [215.200119, 17537.257812], [217.19455, 171805.0625], [217.214203, 12740.233398], [219.21051, 148631.453125], [221.226395, 26966.453125], [229.194565, 271605.3125], [231.21051, 33309.929688], [233.225876, 208306.578125], [235.241669, 30002.931641], [241.194687, 15291.396484], [243.21019, 462743.53125], [245.225082, 57988.015625], [247.24202, 95246.054688], [255.211853, 14776.763672], [257.2258, 212329.25], [259.241364, 212846.96875], [261.257385, 65491.269531], [271.24176, 31506.458984], [273.25705, 164806.640625], [275.272552, 25338.216797], [285.257965, 54481.550781], [287.272522, 205810.015625], [292.830353, 8652.058594], [299.272339, 41757.3125], [301.287659, 102047.359375], [303.306244, 17105.138672], [313.28833, 68902.148438], [327.303955, 22433.220703], [341.320129, 11839.047852], [367.335144, 11718.448242], [369.350677, 2307886.0], [386.376282, 10493.391602], [488.42453, 78607.664062], [506.435883, 1652150.25], [506.492584, 26672.650391]], "ms2_explained_intensity": 0.8914}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.435000", "EXACTMASS": "505.428", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:3232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427366", "EXTRACTSCAN": "1980", "SCANS": "869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "869", "FORMULA": "C35H55NO", "INCHIAUX": "ZUVQZHBXHKIETO-AXJHPPRQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2910130000-4f875e70d8591f7b824e"}, "peaks": [[54.269089, 4457.890625], [55.054958, 4730.056641], [56.267479, 3688.283203], [56.270439, 12342.768555], [57.070721, 3962.619873], [63.596451, 1490.228638], [66.689552, 1588.256714], [67.054947, 7794.008301], [69.070663, 10905.669922], [69.388329, 1828.424072], [71.08625, 3366.877686], [79.054817, 8220.589844], [81.070427, 28927.396484], [83.086098, 13179.158203], [89.841927, 1767.003174], [91.054619, 28938.611328], [92.548683, 4150.541504], [92.554787, 6394.63916], [93.070267, 15945.895508], [95.049477, 2609.973145], [95.085907, 36214.609375], [97.101479, 5392.502441], [99.281883, 2170.376953], [103.054428, 3434.65332], [105.070122, 138004.375], [106.99646, 1923.089722], [107.085693, 17565.160156], [109.101288, 27502.056641], [111.117073, 5663.164062], [119.085571, 20072.507812], [120.08065, 16328.760742], [121.101173, 16646.064453], [122.096687, 2428.686768], [123.116867, 14654.614258], [131.085342, 3139.083984], [133.100861, 21224.037109], [135.116531, 37799.980469], [136.075851, 6472.032715], [137.132538, 8429.599609], [138.091019, 29269.728516], [145.101196, 5139.402832], [147.116547, 39287.691406], [149.132217, 19496.880859], [151.148499, 3647.360352], [152.223953, 1966.360229], [152.908768, 1948.481201], [159.116714, 8220.602539], [160.111801, 16459.914062], [161.132233, 44120.867188], [163.148148, 6459.555664], [165.163605, 1996.334229], [173.132645, 4731.722656], [174.127441, 57151.527344], [175.147598, 16624.134766], [176.106552, 22658.609375], [177.163177, 2895.984375], [187.147369, 4843.801758], [189.163559, 6949.695801], [193.19487, 4646.666992], [200.143341, 6155.267578], [201.163574, 7330.851562], [203.179092, 3955.956543], [205.194336, 4087.35083], [207.210861, 2279.551514], [208.861023, 2208.768311], [212.143158, 6585.231445], [215.179947, 8910.649414], [217.195358, 4201.368164], [219.210785, 2093.468018], [229.19545, 2433.156982], [231.210754, 2380.525391], [233.225922, 3232.755127], [243.211624, 5388.497559], [244.728699, 1973.319336], [247.241409, 3448.302979], [257.226898, 3755.075195], [259.24173, 4169.865723], [261.256287, 2570.859619], [273.257507, 2923.008789], [287.272705, 3153.283203], [369.350586, 43914.777344], [398.380341, 4161.565918], [412.241058, 2546.938232], [443.827789, 2317.868408], [488.423889, 84531.625], [506.435059, 221093.796875]], "ms2_explained_intensity": 0.7626}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.435000", "EXACTMASS": "505.428", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:3185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427367", "EXTRACTSCAN": "1981", "SCANS": "870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "870", "FORMULA": "C35H55NO", "INCHIAUX": "ZUVQZHBXHKIETO-AXJHPPRQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-014j-2922000000-d08a77f5eb90c72b00cd"}, "peaks": [[55.05513, 3245.538818], [57.07056, 2991.589111], [67.05497, 2611.611572], [69.070488, 5207.51709], [71.085983, 1786.633179], [79.054359, 2483.38916], [81.070389, 12726.467773], [83.085991, 3494.99292], [91.054588, 5057.737305], [92.549438, 5433.286133], [93.07029, 4488.999023], [95.085983, 17454.246094], [97.101418, 4714.927246], [105.069939, 11786.732422], [107.085663, 8557.344727], [109.101196, 14867.605469], [111.116966, 4508.486816], [119.08551, 8586.623047], [121.101601, 8889.311523], [123.116814, 9091.189453], [131.08548, 3391.401611], [133.100662, 10629.131836], [135.116577, 18448.4375], [137.131699, 4570.668457], [138.052353, 2651.641846], [145.10112, 4048.406738], [147.116547, 33482.136719], [149.132492, 10475.923828], [154.089294, 1873.404297], [159.116638, 3188.431641], [161.131927, 28944.798828], [163.148285, 4646.909668], [165.163986, 2105.70166], [168.705444, 1899.22876], [173.131989, 3659.046631], [175.147324, 11876.575195], [179.17926, 3900.158203], [182.599289, 2080.549316], [185.465073, 1817.069092], [189.162781, 4697.563965], [193.195694, 2237.304688], [201.164429, 3723.39624], [203.179306, 5981.647461], [205.193649, 2537.547852], [215.179413, 5735.875488], [217.194809, 2860.639648], [219.210571, 2582.713623], [229.194046, 2725.581787], [233.22525, 4434.383789], [243.210236, 6775.746582], [247.241867, 4460.294922], [257.225342, 4471.432129], [259.241486, 5902.364258], [273.255981, 3008.926514], [287.271729, 2623.677979], [369.350616, 65969.3125], [457.643188, 2254.434326], [506.394318, 6283.365234]], "ms2_explained_intensity": 0.9231}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.440000", "EXACTMASS": "489.433", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-14,25-26,29-33,36H,9-11,15-24H2,1-5H3/t26-,29?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427368", "EXTRACTSCAN": "1982", "SCANS": "871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "871", "FORMULA": "C35H55N", "INCHIAUX": "RCXFCNBBFMICSQ-ICDSIOHOSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-05o1-5921100000-c605da4bedc73cda3517"}, "peaks": [[51.023788, 40145.792969], [53.039459, 124119.398438], [53.080639, 33520.445312], [54.49329, 361202.15625], [55.055061, 314628.6875], [57.068619, 39911.996094], [57.07077, 368048.09375], [65.039307, 58984.027344], [67.054977, 792004.6875], [67.362312, 29132.765625], [69.070587, 752877.5], [71.08622, 583620.5625], [74.060867, 36520.914062], [77.039398, 58885.640625], [79.054848, 1294226.25], [79.058487, 23495.095703], [81.060547, 100247.273438], [81.070473, 15419987.0], [81.074158, 270736.71875], [83.08606, 1110055.0], [83.09108, 56438.902344], [85.101753, 366920.53125], [88.312233, 40968.242188], [91.054649, 759532.1875], [92.550507, 244196.953125], [92.986076, 33573.957031], [93.070343, 2032055.125], [95.049522, 176989.1875], [95.085953, 3734870.0], [97.101547, 974198.4375], [101.45842, 35660.734375], [103.05455, 55796.464844], [104.753906, 39163.925781], [105.0457, 73300.039062], [105.070152, 6984606.0], [107.078453, 76645.453125], [107.085793, 2184662.75], [109.101418, 3113194.0], [111.117111, 961908.5625], [117.070229, 129476.875], [119.08567, 1732384.625], [119.094482, 44424.621094], [120.080711, 189095.21875], [121.092346, 64259.1875], [121.101257, 2075841.5], [121.110359, 38016.367188], [122.096474, 4365696.5], [123.10762, 37069.800781], [123.116837, 1454860.125], [123.125923, 35347.292969], [125.132538, 443607.5625], [127.148438, 56825.695312], [131.085571, 387021.0], [133.10112, 2106813.25], [134.096283, 140367.703125], [135.116699, 2986358.5], [137.132278, 660413.375], [139.148178, 104282.617188], [145.100891, 586397.625], [147.10434, 48896.039062], [147.116638, 4680098.0], [149.122894, 53520.097656], [149.132324, 2405782.75], [149.144699, 62302.121094], [151.147964, 506191.6875], [159.116638, 820369.3125], [160.111862, 1433142.375], [161.132217, 4092127.25], [163.147842, 971811.9375], [165.163574, 610355.125], [173.132141, 534746.5], [175.13559, 56529.496094], [175.147858, 2543440.25], [177.163223, 354464.90625], [179.179306, 544601.5], [185.132309, 51589.46875], [187.147949, 727708.1875], [189.163467, 1316404.875], [191.179062, 285022.0], [193.194824, 591457.0625], [199.147919, 58712.152344], [201.163422, 1043838.5], [203.159958, 47681.210938], [203.179214, 1212037.125], [203.193726, 36893.902344], [205.194672, 447838.5625], [207.210251, 318834.34375], [215.179169, 1380319.0], [217.194687, 588295.4375], [219.21022, 695215.5], [221.226547, 140696.125], [229.173233, 28485.078125], [229.194473, 913886.125], [231.210495, 174031.25], [233.225815, 765910.25], [235.241501, 64148.417969], [241.194733, 80935.835938], [243.210205, 1855214.25], [243.235275, 74738.640625], [245.22583, 264991.34375], [247.241714, 352198.40625], [255.210785, 56329.597656], [257.225891, 769529.0], [259.241394, 879019.5625], [261.25708, 226575.734375], [271.241119, 176462.359375], [273.25705, 605435.0], [275.272522, 79877.070312], [285.257141, 190928.359375], [287.272583, 946510.25], [287.304199, 39871.878906], [289.288483, 73978.570312], [299.272064, 165439.265625], [301.288422, 409507.6875], [303.304474, 72192.648438], [313.288788, 280310.21875], [327.302704, 66518.875], [341.320251, 45234.175781], [369.350647, 9759055.0], [490.439575, 7386899.0]], "ms2_explained_intensity": 0.8962}, {"metadata": {"COMPOUND_NAME": "GABA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "472.414000", "EXACTMASS": "471.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h11,21-22,24-28,32H,6-10,12-20H2,1-5H3,(H,33,34)/t22-,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427369", "EXTRACTSCAN": "1983", "SCANS": "872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "872", "FORMULA": "C31H53NO2", "INCHIAUX": "GKXUOMOAZOCKLY-NRDBOTLNSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00sj-6921200000-85dba7d485fb9270d732"}, "peaks": [[52.487671, 61099.707031], [52.490429, 404691.21875], [53.039478, 62466.742188], [53.553349, 19706.650391], [55.055031, 263372.3125], [56.050308, 30357.349609], [57.070721, 286648.65625], [67.051521, 39881.429688], [67.054947, 622655.75], [67.058517, 25401.304688], [69.034187, 58900.285156], [69.066872, 24065.154297], [69.07061, 579296.9375], [71.08622, 379581.75], [74.395859, 28831.878906], [76.139503, 23107.056641], [77.039398, 46977.46875], [79.05481, 947639.0625], [80.508217, 20613.410156], [81.060623, 74904.585938], [81.070442, 11168049.0], [81.080467, 87547.023438], [83.082253, 20245.949219], [83.086052, 776132.3125], [84.044746, 61147.789062], [85.101624, 240422.546875], [86.06057, 312195.75], [87.039047, 30400.654297], [87.04451, 801188.0625], [88.112183, 28688.070312], [91.054588, 587510.0625], [92.548019, 76583.265625], [92.554367, 161941.3125], [93.070297, 1465907.375], [95.049606, 99385.8125], [95.085907, 2635755.0], [96.081322, 146960.0625], [97.101509, 584934.6875], [102.055283, 82863.695312], [104.070847, 1902689.375], [105.070107, 1192861.5], [107.078453, 41256.796875], [107.085777, 1506315.625], [109.095589, 47049.039062], [109.101334, 2307068.0], [111.117081, 547935.125], [117.070129, 87947.71875], [119.085632, 1195507.0], [121.0924, 50390.835938], [121.101196, 1278229.125], [123.107536, 39786.542969], [123.110237, 20229.480469], [123.116814, 1079090.125], [123.12603, 32973.710938], [124.075729, 453471.5], [125.13237, 257363.484375], [131.085495, 242099.546875], [133.101074, 1299798.0], [133.111389, 52753.75], [135.10141, 32339.683594], [135.116638, 2136805.75], [137.132278, 428097.125], [139.14769, 46080.945312], [142.086075, 1102201.125], [145.100998, 480315.59375], [147.107285, 60483.273438], [147.116547, 3089750.75], [149.123459, 27239.847656], [149.132248, 1564912.375], [149.144562, 29933.271484], [151.14772, 328664.78125], [156.101425, 38387.625], [159.116547, 505471.59375], [161.132172, 2881487.5], [163.133896, 32842.640625], [163.147659, 680173.0625], [165.163544, 325899.5625], [173.132309, 411812.6875], [175.147797, 1620155.5], [175.163391, 53206.316406], [177.163528, 273680.375], [179.178894, 369752.5], [184.133133, 34785.742188], [187.147812, 456256.28125], [189.163422, 847803.1875], [191.179214, 174470.65625], [193.194687, 347239.4375], [201.163452, 720804.5], [203.160263, 43055.035156], [203.179108, 754604.375], [205.194778, 269421.46875], [207.210449, 225419.59375], [215.179077, 894737.5625], [217.194565, 480771.9375], [219.210419, 424041.40625], [221.226456, 74514.523438], [229.194595, 713961.625], [231.210251, 150454.578125], [233.225632, 416000.40625], [235.241272, 69117.265625], [241.194962, 69023.8125], [243.210052, 1076356.625], [245.226395, 181642.171875], [247.241409, 262984.40625], [255.209518, 35957.90625], [257.225464, 575112.875], [259.241486, 498364.78125], [261.256958, 154868.546875], [271.241394, 110052.976562], [273.257172, 379341.75], [275.271912, 79941.5], [285.257965, 118473.296875], [287.272308, 519486.71875], [287.301331, 44511.90625], [299.273041, 113147.476562], [301.287811, 267995.3125], [303.303894, 41962.34375], [313.2883, 204225.484375], [323.394867, 26029.1875], [327.303589, 37036.601562], [369.350525, 5790363.5], [384.650909, 28737.361328], [472.413361, 8148903.5]], "ms2_explained_intensity": 0.8502}, {"metadata": {"COMPOUND_NAME": "GABA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "494.396000", "EXACTMASS": "471.408", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C31H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h11,21-22,24-28,32H,6-10,12-20H2,1-5H3,(H,33,34)/t22-,24?,25+,26-,27+,28+,30+,31-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427370", "EXTRACTSCAN": "1984", "SCANS": "873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "873", "FORMULA": "C31H53NO2", "INCHIAUX": "GKXUOMOAZOCKLY-NRDBOTLNSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-004l-5900300000-8f412183119a98c47148"}, "peaks": [[54.932659, 3016.689941], [55.055, 2145.001709], [56.964081, 1537.50061], [62.679192, 1444.331665], [69.070541, 1543.901245], [79.054657, 2891.673096], [81.070412, 24229.376953], [81.711906, 1766.141357], [84.677002, 1727.209839], [91.054573, 13433.880859], [92.548424, 3181.400635], [92.553932, 5803.835449], [93.070282, 4404.22998], [95.086067, 4179.318848], [97.101799, 2138.678223], [105.070297, 2433.659912], [107.085663, 3956.286133], [108.080757, 4604.317383], [109.026161, 14070.5], [109.101341, 4272.749023], [119.085587, 2070.502686], [120.304718, 1572.320923], [121.10128, 2787.258545], [126.052513, 65629.40625], [131.002899, 1641.692505], [135.116577, 3948.501221], [135.23436, 1592.923706], [145.101273, 2343.823486], [147.116776, 4215.499023], [159.11702, 2001.710449], [161.132996, 3529.905518], [163.1483, 2382.077637], [175.14801, 3548.037354], [215.180573, 2330.591553], [217.122421, 2223.645508], [369.349182, 4343.755859], [494.385345, 50234.234375]], "ms2_explained_intensity": 0.7081}, {"metadata": {"COMPOUND_NAME": "5-Methoxytryptamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "561.476000", "EXACTMASS": "560.471", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)C(CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c2c1", "INCHI": "InChI=1S/C38H60N2O/c1-25(2)8-7-9-26(3)33-13-14-34-31-12-10-28-22-29(16-19-37(28,4)35(31)17-20-38(33,34)5)39-21-18-27-24-40-36-15-11-30(41-6)23-32(27)36/h11,15,23-26,28-29,31,33-35,39-40H,7-10,12-14,16-22H2,1-6H3/t26-,28?,29?,31+,33-,34+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427371", "EXTRACTSCAN": "1985", "SCANS": "874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "874", "FORMULA": "C38H60N2O", "INCHIAUX": "WIVJTIZMAPCZHC-HXUYWIMSSA-N", "SELFIES": "[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][#Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1]", "SPLASH": "splash10-00di-1900120000-a0c5506df2a6563edc8c"}, "peaks": [[55.055099, 117060.875], [57.070679, 94127.6875], [60.373779, 12530.678711], [62.38261, 59246.59375], [62.386189, 590184.4375], [67.051628, 13844.446289], [67.05497, 220909.09375], [69.067253, 20570.9375], [69.070587, 215095.046875], [70.065857, 441503.9375], [71.086227, 104018.859375], [77.712761, 13441.479492], [79.054787, 156293.734375], [81.070473, 1033694.125], [81.074608, 12910.772461], [82.07354, 54894.152344], [82.36293, 14460.611328], [83.086113, 368547.21875], [84.081207, 23835.251953], [85.101547, 49420.425781], [91.054588, 96497.78125], [92.549393, 116369.921875], [92.555923, 42206.175781], [93.070381, 363555.6875], [95.049271, 17066.445312], [95.079819, 38215.117188], [95.085968, 1162914.5], [95.091049, 15420.749023], [95.092339, 20720.640625], [96.089157, 20982.048828], [97.10154, 265765.25], [100.096024, 17697.619141], [105.070084, 227803.0625], [107.085762, 547264.5625], [109.101387, 820852.5625], [111.117043, 171274.125], [112.112518, 23027.230469], [115.05426, 67222.359375], [117.070343, 84640.695312], [118.065399, 31153.617188], [119.085648, 244767.1875], [121.101242, 509755.59375], [123.116943, 459168.75], [123.126083, 21876.046875], [125.132622, 98091.742188], [128.001434, 16080.074219], [129.069595, 27287.960938], [130.064896, 112247.5625], [131.072891, 460084.625], [131.083328, 16322.379883], [131.799133, 15521.375], [133.052063, 65127.324219], [133.101013, 284225.3125], [134.060211, 18872.224609], [135.10614, 22664.130859], [135.116714, 936610.875], [137.132401, 197782.78125], [140.366028, 23871.730469], [142.064835, 134873.65625], [142.920624, 17213.931641], [143.072784, 803178.375], [143.084335, 30913.537109], [144.080704, 211435.90625], [145.063919, 31132.603516], [145.101028, 67154.414062], [146.060135, 17059.019531], [146.09613, 49261.609375], [147.067612, 97393.304688], [147.080124, 90946.703125], [147.116501, 363688.09375], [148.0755, 535095.6875], [149.132339, 701981.375], [149.144562, 23308.78125], [151.14801, 132683.46875], [153.419952, 15238.871094], [158.059891, 43294.109375], [159.067688, 2640944.0], [159.116547, 74357.265625], [160.075806, 36614.722656], [161.118851, 32442.964844], [161.132248, 589374.9375], [162.077438, 28296.921875], [162.09111, 889618.9375], [162.136444, 22488.714844], [163.147934, 414620.21875], [165.163712, 102801.429688], [173.083679, 44609.089844], [173.132874, 19834.148438], [174.032928, 26282.542969], [174.059692, 159021.3125], [174.066818, 121078.6875], [174.091156, 24419724.0], [174.116104, 135789.40625], [174.122589, 165408.71875], [174.13092, 50702.625], [175.094864, 194603.40625], [175.148026, 216337.703125], [176.096344, 28718.679688], [177.163513, 161372.5625], [179.179016, 67743.328125], [187.148361, 76436.828125], [189.163788, 210986.15625], [190.167099, 28881.828125], [191.117599, 256679.875], [191.178802, 82335.203125], [193.195267, 109657.523438], [201.162247, 78891.648438], [203.179123, 215852.765625], [205.195496, 87779.929688], [207.211044, 98979.6875], [215.178925, 62351.042969], [217.194397, 138221.59375], [219.210602, 54939.8125], [221.226547, 38818.0], [229.194458, 48642.214844], [231.210846, 51252.484375], [233.226654, 60352.253906], [235.243073, 20193.099609], [243.211197, 97959.335938], [245.226303, 67105.851562], [247.241516, 63617.398438], [249.255737, 19723.429688], [257.225128, 46430.367188], [259.240753, 96388.882812], [261.257233, 70955.257812], [273.256256, 36192.941406], [275.272919, 72690.148438], [287.27301, 54581.03125], [289.28949, 25878.748047], [327.30484, 33042.945312], [369.350708, 440387.71875], [370.353149, 42185.324219], [371.365204, 321030.0], [388.390015, 35193.433594], [400.392975, 6895069.0], [544.449524, 88892.234375], [561.476501, 10575126.0], [561.658936, 68956.28125]], "ms2_explained_intensity": 0.792}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.425000", "EXACTMASS": "596.419", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H56N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9,14,20,22-23,25-31,37,39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427372", "EXTRACTSCAN": "1986", "SCANS": "875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "875", "FORMULA": "C36H56N2O5", "INCHIAUX": "NCWMQULKELTROP-AUBJLIFYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-003s-3930010000-21a0604ce2a20d137c21"}, "peaks": [[53.039379, 2454.682129], [55.018719, 2384.434326], [55.052769, 1920.907959], [55.05508, 17054.599609], [57.07077, 17515.591797], [59.434528, 2043.014526], [65.039101, 2176.543945], [66.38044, 15749.016602], [67.051697, 3032.527588], [67.05497, 41269.039062], [69.070633, 39020.003906], [71.086304, 18808.460938], [79.054817, 25942.320312], [80.049858, 3017.405029], [81.065697, 5781.842285], [81.070488, 147857.515625], [83.086067, 71776.1875], [84.005234, 2309.772705], [85.10154, 10963.242188], [91.054626, 10578.981445], [92.549202, 16737.839844], [92.555656, 8273.103516], [93.033661, 3955.369385], [93.070312, 56288.617188], [95.049713, 4030.735352], [95.08596, 227832.5], [95.091362, 3391.660156], [95.092323, 5123.3125], [97.095734, 4027.109863], [97.10157, 50848.460938], [105.057243, 3042.686279], [105.070374, 12976.701172], [106.041771, 4344.88916], [107.078377, 3467.066406], [107.085793, 80376.148438], [109.101418, 148858.734375], [109.107117, 2160.273438], [109.109138, 3569.817627], [111.117081, 34080.53125], [117.044792, 23987.648438], [118.052498, 4015.806396], [119.085533, 8441.185547], [120.044273, 3500.450928], [121.028763, 3165.200928], [121.092461, 4340.28125], [121.101257, 105966.398438], [123.116852, 84189.625], [125.132553, 18417.349609], [133.051529, 3571.898193], [133.101074, 21228.146484], [135.055145, 13186.373047], [135.06778, 2829.119873], [135.106323, 5696.691406], [135.116745, 138535.859375], [135.124832, 1790.678101], [136.039322, 18900.623047], [137.132401, 38438.289062], [139.148346, 2884.243408], [147.116501, 33508.394531], [148.039261, 18220.802734], [148.1194, 2982.444824], [149.132416, 155756.46875], [149.144669, 5876.223633], [151.148148, 37365.105469], [161.132401, 25223.085938], [162.677963, 2558.622803], [163.147919, 94058.640625], [164.033859, 18826.927734], [165.163864, 17987.443359], [168.028854, 53415.53125], [175.147919, 16971.867188], [177.163437, 41465.113281], [179.179001, 15793.045898], [181.060501, 636570.625], [182.063889, 3099.516357], [189.163452, 36134.609375], [191.178757, 14410.490234], [193.195267, 16456.494141], [203.179398, 53187.425781], [205.194763, 14621.916016], [207.210663, 17191.054688], [210.039383, 69644.398438], [210.054337, 1961.236694], [210.127609, 6163.505371], [211.13147, 2883.300537], [217.194427, 27009.542969], [219.210236, 14833.052734], [221.225479, 4181.493164], [227.065842, 413672.375], [231.210037, 11843.009766], [233.226593, 7027.337402], [235.241241, 4567.689941], [236.305862, 2756.631592], [245.225327, 15082.100586], [247.242538, 8203.883789], [249.254395, 2740.316895], [259.241974, 10437.698242], [261.257355, 22574.787109], [275.272919, 10444.186523], [289.289368, 7918.592285], [301.289001, 3854.191406], [325.272369, 2678.889404], [329.320557, 5131.563477], [330.78775, 3122.213623], [370.355225, 3176.485352], [371.366119, 109265.898438], [490.440521, 6091.525391], [587.386719, 2830.238525], [597.424927, 281163.65625]], "ms2_explained_intensity": 0.8673}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.425000", "EXACTMASS": "596.419", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H56N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9,14,20,22-23,25-31,37,39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427373", "EXTRACTSCAN": "1987", "SCANS": "876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "876", "FORMULA": "C36H56N2O5", "INCHIAUX": "NCWMQULKELTROP-AUBJLIFYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-000t-4920000000-bb027e7fce16b6ca6dd6"}, "peaks": [[50.299789, 2171.875], [51.487251, 1983.27124], [51.74474, 1823.536255], [55.055038, 27988.591797], [57.070728, 17627.650391], [65.039169, 2567.675049], [66.380363, 13828.800781], [67.054947, 56931.90625], [69.070602, 54394.484375], [71.086304, 23184.615234], [79.054848, 28686.236328], [81.070473, 213101.1875], [81.074783, 3357.25415], [83.086067, 103061.382812], [85.101578, 16468.800781], [90.034363, 2809.366211], [91.054642, 10941.336914], [92.549187, 7405.397949], [92.55555, 4154.478516], [93.033798, 3584.467041], [93.064537, 4661.333496], [93.07032, 80208.539062], [94.957283, 2582.351807], [95.049477, 4834.289062], [95.085953, 311615.875], [95.091377, 4116.464355], [95.092369, 6394.64502], [96.828087, 2635.17627], [97.095787, 4839.761719], [97.101532, 66920.171875], [105.070137, 19261.880859], [107.078438, 3113.421875], [107.085777, 112348.289062], [109.10141, 240119.671875], [109.107803, 4253.116699], [111.117111, 53559.382812], [117.045181, 16532.726562], [119.085457, 10892.489258], [121.0923, 5848.465332], [121.101227, 138277.59375], [121.108177, 2039.88208], [123.107513, 4066.366943], [123.116852, 128487.382812], [123.123932, 2269.241699], [123.125977, 3124.35083], [125.1325, 24887.195312], [128.764236, 2194.561768], [131.719879, 2299.596924], [133.051285, 4142.95752], [133.101074, 20760.496094], [135.055405, 10173.313477], [135.067719, 2554.070068], [135.116714, 191050.65625], [135.124847, 2634.657471], [136.039261, 18331.357422], [137.122726, 4153.633301], [137.132324, 61751.382812], [139.148071, 8219.371094], [146.047104, 4946.446289], [147.116653, 33073.4375], [148.039047, 20281.373047], [149.120041, 4628.0625], [149.132324, 236196.359375], [151.147919, 48259.320312], [161.132278, 28054.849609], [163.13356, 3360.593262], [163.147842, 144440.609375], [163.162125, 3229.29834], [164.034119, 13550.407227], [165.163254, 27593.697266], [168.028809, 47116.050781], [175.147797, 28598.916016], [177.163605, 64361.433594], [179.179337, 28316.232422], [181.06044, 464107.53125], [189.163757, 50413.160156], [191.178986, 27378.486328], [193.194824, 31013.091797], [203.179276, 62838.945312], [205.194839, 23324.076172], [207.210297, 26089.992188], [210.039368, 43871.113281], [217.194794, 40294.566406], [219.21051, 15742.650391], [221.226089, 11359.950195], [227.065811, 326023.03125], [231.210861, 22562.65625], [233.225754, 10030.25293], [235.241241, 8462.479492], [243.209244, 4040.204346], [245.225494, 24886.464844], [247.24205, 11314.476562], [249.257599, 4264.909668], [257.22699, 3104.682861], [259.241852, 12787.30957], [261.25705, 34711.691406], [275.272949, 23577.25], [287.273529, 4818.719727], [289.289459, 11348.381836], [301.289429, 5673.142578], [315.30365, 5002.118652], [329.319458, 3312.430664], [370.84494, 2488.104736], [371.329224, 2148.283691], [371.366241, 181321.546875], [597.424866, 248419.5625]], "ms2_explained_intensity": 0.8856}, {"metadata": {"COMPOUND_NAME": "3-nitro tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "597.425000", "EXACTMASS": "596.419", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H56N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9,14,20,22-23,25-31,37,39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427374", "EXTRACTSCAN": "1988", "SCANS": "877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "877", "FORMULA": "C36H56N2O5", "INCHIAUX": "NCWMQULKELTROP-AUBJLIFYSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-059t-3910000000-f1bd974ead7727eaa29d"}, "peaks": [[55.055038, 15802.066406], [55.092209, 1959.328247], [57.07074, 17191.064453], [66.380547, 10812.473633], [67.051659, 2693.679443], [67.054962, 41802.007812], [69.070587, 42747.804688], [71.086273, 17926.373047], [79.054787, 24079.705078], [81.065567, 5498.637695], [81.070457, 147812.234375], [83.081421, 4618.125], [83.086113, 61282.066406], [85.101624, 10351.56543], [91.05471, 16945.771484], [92.547333, 5422.132812], [92.553741, 19204.291016], [93.070374, 46244.636719], [95.085938, 209639.984375], [95.092499, 2730.315918], [96.089081, 3042.908203], [97.101509, 44935.777344], [102.96347, 2159.76001], [105.070137, 307398.40625], [106.073441, 64593.421875], [106.080406, 4912.69043], [107.085747, 82109.320312], [109.101387, 170277.0], [109.109047, 5829.050293], [109.283447, 2460.014648], [110.105209, 2215.04834], [111.117088, 44454.039062], [117.044937, 4103.072754], [117.070259, 3427.132812], [118.073502, 2309.075928], [119.085648, 10449.313477], [121.101212, 97758.171875], [122.096489, 206155.265625], [123.093391, 1732.143921], [123.099937, 51099.070312], [123.116837, 82297.632812], [125.132233, 26708.275391], [129.06987, 5456.965332], [133.05217, 2875.756348], [133.100845, 16748.962891], [135.106232, 5564.823242], [135.116714, 138328.84375], [136.039047, 3805.507324], [137.132294, 50045.480469], [139.147781, 4333.658691], [141.069687, 4763.413086], [143.085312, 2851.03418], [147.11647, 25853.929688], [148.039062, 4684.210449], [149.132309, 168295.09375], [149.144775, 4312.510254], [151.147949, 30341.623047], [155.084976, 7220.395996], [156.089203, 4440.425293], [161.132156, 22911.964844], [163.133682, 3528.257812], [163.136612, 1896.155151], [163.147812, 113237.007812], [164.034164, 3683.916016], [165.070084, 3331.669434], [165.163513, 23225.140625], [166.077087, 5832.061523], [167.083984, 4175.812988], [168.028763, 9255.243164], [169.101059, 4382.855957], [175.147827, 18089.404297], [177.163681, 44428.828125], [179.179169, 17576.978516], [181.04718, 2080.255127], [181.06041, 145449.75], [181.100708, 13060.322266], [182.043549, 2809.689453], [182.104568, 8735.012695], [183.117264, 4701.092285], [189.163528, 36295.929688], [191.179123, 16228.975586], [193.19458, 24433.585938], [195.116623, 8441.018555], [196.120407, 3634.530029], [199.111542, 6546.015137], [203.179321, 58094.300781], [205.194427, 21620.369141], [207.210526, 21616.923828], [210.039185, 14148.157227], [210.127274, 12604.070312], [211.131439, 6499.136719], [217.19487, 30085.232422], [219.210968, 16027.177734], [221.226868, 6997.383301], [227.046494, 2120.064209], [227.06575, 139728.4375], [231.210098, 12846.823242], [233.226105, 5222.740723], [235.242996, 4669.012695], [245.225616, 19571.246094], [247.241806, 10975.689453], [253.73407, 2704.3125], [259.242096, 10997.082031], [261.257507, 20451.457031], [266.196411, 2756.891113], [273.256927, 2772.304932], [275.27298, 17879.546875], [287.272552, 4286.208496], [289.288757, 10750.921875], [315.304657, 4364.13916], [363.294495, 2580.988281], [371.366241, 139872.890625], [457.381744, 9372.136719], [458.384857, 39841.703125], [475.393494, 6918.513184], [476.395782, 33129.855469], [524.963135, 2735.47168], [597.4245, 192196.75]], "ms2_explained_intensity": 0.8763}, {"metadata": {"COMPOUND_NAME": "Serotonin_5-Cholestan-3-one (known isomers: 3; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427375", "EXTRACTSCAN": "1989", "SCANS": "878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "878", "INCHIAUX": "QZTFVHJNTKMLGF-XTYHEAIZSA-N", "FORMULA": "C37H58N2O", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-03dj-1900130000-742c1e905a4d5bb13e6a"}, "peaks": [[55.055119, 17221.720703], [56.2659, 7698.03125], [57.07056, 12529.671875], [60.82542, 13209.407227], [60.828892, 125402.078125], [65.039528, 3952.700928], [67.054977, 32026.738281], [69.070679, 26979.662109], [70.062279, 4299.592285], [70.065857, 79337.171875], [71.086037, 14882.923828], [79.054893, 19176.199219], [81.065598, 8289.755859], [81.07045, 172787.890625], [82.073662, 7556.183105], [83.081459, 4684.583008], [83.086121, 54844.132812], [85.101738, 9104.544922], [91.05471, 17959.873047], [92.549217, 24217.162109], [92.555763, 10676.699219], [93.070351, 58899.816406], [95.049316, 3573.590576], [95.079803, 6265.12207], [95.085953, 196429.1875], [97.101662, 35800.738281], [98.112457, 3356.696045], [105.070236, 42684.925781], [107.078484, 4263.617188], [107.085808, 89182.679688], [109.101433, 129123.34375], [109.109169, 5257.84375], [111.117081, 34226.519531], [112.112396, 3786.008301], [115.05442, 67889.296875], [117.057503, 35451.074219], [117.069962, 7904.718262], [118.06543, 5188.098145], [119.085587, 35057.9375], [121.064629, 4336.083008], [121.101303, 98109.273438], [123.116882, 71140.578125], [123.126053, 4530.227051], [125.132553, 11187.425781], [130.064713, 8975.766602], [131.048645, 5478.102051], [131.085861, 4556.768555], [132.065781, 8057.614258], [132.080719, 159607.0], [133.05423, 6498.280273], [133.064682, 28419.779297], [133.10112, 35764.863281], [134.059982, 56432.207031], [135.106171, 5833.94043], [135.116714, 151536.375], [136.862701, 4520.070312], [137.132324, 28150.589844], [138.052368, 115641.671875], [142.064987, 27068.964844], [143.072693, 11429.757812], [144.080475, 10627.954102], [145.085922, 3358.950928], [145.101135, 13867.993164], [147.116577, 63541.558594], [148.075409, 48479.324219], [149.12001, 3868.153564], [149.123459, 2346.52124], [149.132278, 105710.367188], [149.141937, 3729.921875], [151.147705, 20860.412109], [153.226288, 3564.300049], [159.067642, 20313.576172], [159.116974, 12167.152344], [160.047775, 28644.103516], [160.053497, 20230.974609], [160.07547, 4065748.0], [160.097519, 24978.871094], [160.103027, 30079.326172], [160.110748, 9392.335938], [160.118683, 6182.906738], [161.061172, 4059.646484], [161.078629, 19395.136719], [161.132233, 113187.015625], [163.147797, 62687.265625], [165.163589, 11529.391602], [173.13269, 11705.791992], [174.091339, 10366.042969], [175.14801, 45358.847656], [177.101974, 54368.878906], [177.163223, 30274.580078], [179.180054, 7610.343262], [187.148117, 8509.46582], [189.163483, 26213.160156], [191.179184, 12655.085938], [193.195129, 20882.46875], [201.163086, 17354.222656], [203.179886, 28723.09375], [205.195007, 12720.631836], [207.209915, 15080.316406], [215.180252, 20229.306641], [217.194473, 19728.900391], [219.21019, 14708.368164], [224.706284, 3902.602783], [229.195007, 12298.419922], [231.210449, 6800.205566], [233.225906, 9766.430664], [243.211197, 16154.901367], [245.225418, 7515.341797], [247.241394, 10079.288086], [257.225616, 12592.347656], [259.242157, 11919.975586], [261.256805, 15761.823242], [273.256958, 7359.109375], [275.27298, 6515.164551], [287.271118, 7461.275879], [313.287292, 4075.805908], [369.350586, 85232.03125], [370.355927, 4967.507324], [371.365051, 34188.53125], [388.392792, 14951.783203], [400.392944, 1031426.6875], [414.408081, 6505.55127], [506.394653, 143919.109375], [530.432617, 11119.09375], [543.342102, 4490.431152], [547.460876, 2274288.75], [547.635803, 14449.72168]], "ms2_explained_intensity": 0.7181}, {"metadata": {"COMPOUND_NAME": "Serotonin_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427376", "EXTRACTSCAN": "1990", "SCANS": "879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "879", "FORMULA": "C37H58N2O", "INCHIAUX": "QZTFVHJNTKMLGF-XTYHEAIZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-03di-1900120000-953d78558a03c509b7cf"}, "peaks": [[53.039631, 3365.117188], [55.055141, 28703.238281], [56.269878, 3584.81543], [57.070702, 23615.388672], [60.271259, 3691.576172], [60.825432, 15833.196289], [60.82888, 136289.859375], [60.871071, 3963.890137], [67.054977, 55431.3125], [67.430618, 3875.813721], [69.070534, 52440.0625], [70.065666, 6008.652344], [71.086182, 35531.453125], [73.863029, 3596.279541], [77.039429, 5505.931641], [79.054779, 30233.417969], [81.065567, 8005.71582], [81.070427, 200707.578125], [83.081421, 7593.511719], [83.086067, 101432.265625], [85.101517, 14167.548828], [91.054604, 13970.381836], [92.55304, 41374.679688], [93.070259, 62594.140625], [95.085907, 314061.4375], [97.095718, 7697.947754], [97.10154, 83045.84375], [105.070198, 29136.880859], [107.085747, 105835.328125], [109.101357, 222640.234375], [109.106697, 3303.397949], [111.116966, 57185.207031], [115.054382, 87591.140625], [117.057587, 40908.554688], [117.069992, 7694.737305], [119.085426, 14016.331055], [121.092529, 4938.022949], [121.101196, 139586.53125], [123.116829, 121475.75], [125.13224, 26601.058594], [130.064911, 11961.803711], [131.048676, 5102.675781], [132.080704, 220904.421875], [132.179703, 4494.743652], [133.06459, 35786.574219], [133.100891, 24909.697266], [134.059891, 72444.570312], [135.106079, 9612.336914], [135.116653, 184513.3125], [136.862244, 7578.258301], [137.132263, 61843.878906], [138.052643, 40650.203125], [139.14827, 6402.727051], [142.065094, 37379.054688], [143.072495, 17283.033203], [144.079987, 4745.697266], [147.116837, 43709.472656], [148.07547, 96731.367188], [148.086304, 7294.028809], [149.132263, 217170.3125], [151.147934, 43585.445312], [159.067261, 20145.84375], [160.024246, 5812.06543], [160.047638, 41379.277344], [160.053436, 25438.818359], [160.075409, 5537616.5], [160.097488, 33845.222656], [160.102921, 40575.835938], [160.111404, 16031.157227], [160.126297, 5569.633789], [161.132187, 28333.591797], [163.14772, 150725.078125], [165.163544, 37102.128906], [174.090759, 12501.045898], [175.147995, 26642.697266], [177.102036, 37903.863281], [177.163574, 56493.945312], [179.179077, 18248.011719], [189.163208, 48214.507812], [191.179199, 16950.701172], [193.194412, 22954.605469], [203.179153, 62735.957031], [205.195114, 21729.625], [207.21022, 25345.457031], [217.194382, 48572.757812], [219.210999, 15534.224609], [221.22493, 9035.449219], [231.210251, 22659.132812], [233.225037, 9568.054688], [245.225494, 24242.914062], [247.241333, 17951.517578], [259.241516, 14456.03418], [261.257141, 33639.054688], [273.257172, 5972.572266], [275.272766, 26753.583984], [287.273163, 5674.067871], [289.288513, 12694.724609], [301.286987, 4445.388672], [315.303589, 5658.108398], [329.321808, 4829.893555], [369.351166, 10704.495117], [371.36615, 137492.53125], [388.392914, 13412.584961], [400.392822, 1255649.0], [414.405945, 6562.305664], [506.39389, 56233.21875], [530.431519, 20133.96875], [547.460632, 2439039.25], [547.63324, 14238.239258]], "ms2_explained_intensity": 0.7758}, {"metadata": {"COMPOUND_NAME": "Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(OCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(36(30(34)35)39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H3,34,35)(H,37,38)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427377", "EXTRACTSCAN": "1991", "SCANS": "880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "880", "INCHIAUX": "MFNCVXJQSDKUHE-BZTGRSCLSA-N", "FORMULA": "C32H58N4O3", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][=N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052p-1900060000-1d875e60f4071bdd95df"}, "peaks": [[50.537701, 1892.341919], [55.055069, 2369.889404], [56.263081, 2954.623047], [56.26606, 30542.347656], [57.07058, 5169.293457], [60.82888, 22189.568359], [63.89481, 1858.527954], [67.054993, 2827.380371], [69.070412, 8780.695312], [69.152687, 1871.197632], [70.713516, 1907.380981], [71.086014, 4146.642578], [79.05471, 8442.219727], [81.07045, 56935.117188], [83.085907, 9508.255859], [85.101357, 2806.25415], [88.22934, 1913.514404], [91.054459, 9048.414062], [92.347321, 1925.738159], [92.550758, 10055.976562], [93.070312, 19628.232422], [95.079948, 2507.0271], [95.085983, 39423.074219], [97.101486, 6062.339844], [105.070259, 14588.841797], [107.085861, 19118.445312], [109.101357, 21342.583984], [111.116966, 4229.181152], [117.069656, 13444.478516], [118.065071, 5489.216797], [119.085457, 14198.964844], [121.101219, 14382.458008], [123.116676, 12109.633789], [131.085129, 5821.484375], [132.080856, 9375.018555], [133.101028, 18756.103516], [135.116776, 18493.699219], [136.036514, 7991.04541], [137.132126, 3980.955078], [138.052353, 364981.1875], [143.0728, 6117.299316], [144.056992, 4667.424316], [144.080597, 645367.125], [145.065094, 2894.303223], [145.101196, 5903.646484], [147.116745, 25597.152344], [149.132431, 16130.773438], [151.148026, 5201.929688], [157.573975, 2167.048096], [159.11644, 12424.819336], [159.187363, 2233.921143], [161.107132, 18054.349609], [161.132233, 24997.671875], [162.019089, 5511.966309], [163.147537, 6153.277344], [165.163666, 3914.293213], [173.132233, 5898.50293], [175.147705, 15186.8125], [187.147247, 5124.025879], [189.163254, 8860.026367], [201.163834, 8111.00293], [203.17923, 8042.540527], [215.178986, 11072.064453], [217.195389, 5840.461914], [219.211227, 2571.554688], [229.194717, 4419.945801], [233.226212, 3807.042725], [243.209671, 6190.793945], [257.225708, 4548.585449], [259.241791, 3629.424072], [273.256653, 3627.613281], [278.684875, 2415.976074], [287.273682, 5429.708496], [367.333527, 3753.756836], [369.350861, 27985.140625], [385.346558, 7952.862793], [398.377533, 7338.140625], [416.387695, 134063.703125], [461.920807, 2633.340576], [478.403198, 2949.611084], [482.941711, 2588.671143], [506.395782, 550188.3125], [506.549286, 3811.392334], [530.436096, 5068.96582], [547.370483, 4910.643066], [547.460999, 392694.15625]], "ms2_explained_intensity": 0.82}, {"metadata": {"COMPOUND_NAME": "Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(OCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(36(30(34)35)39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H3,34,35)(H,37,38)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427378", "EXTRACTSCAN": "1992", "SCANS": "881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "881", "INCHIAUX": "MFNCVXJQSDKUHE-BZTGRSCLSA-N", "FORMULA": "C32H58N4O3", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][=N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-052e-1902060000-778444336b8864d4fbfa"}, "peaks": [[52.46442, 2126.591309], [55.055, 3188.082031], [56.2631, 5105.815918], [56.266071, 23898.314453], [57.070541, 6271.652832], [58.48064, 1745.994873], [60.825581, 2848.717041], [60.828899, 26014.261719], [65.43232, 2051.591797], [67.054787, 7825.088379], [68.050056, 2540.65332], [69.070663, 11550.172852], [70.06601, 11338.625], [71.086143, 4550.376953], [79.054741, 7307.220215], [81.07045, 52410.460938], [83.086021, 10050.813477], [86.2313, 2000.459595], [91.054626, 9147.926758], [92.550697, 15330.310547], [93.070229, 15857.783203], [95.085991, 37025.265625], [97.095734, 2545.037354], [97.101257, 11019.824219], [105.07016, 22560.535156], [107.085716, 25931.029297], [109.101387, 26116.462891], [110.09639, 7091.155762], [111.117264, 5426.415527], [117.070137, 17607.556641], [118.065262, 9261.116211], [119.085548, 19998.689453], [121.101189, 18093.914062], [123.116608, 12517.553711], [125.132477, 2991.079346], [131.085388, 8685.675781], [132.080765, 10231.669922], [133.100891, 26218.927734], [135.116852, 30281.703125], [136.037415, 4124.731934], [137.13208, 5107.475098], [138.041473, 4969.435547], [138.052353, 244697.921875], [143.07283, 10392.575195], [144.080597, 739396.8125], [145.083252, 13324.958984], [145.100998, 10703.664062], [147.116486, 29602.503906], [149.132584, 10825.926758], [155.060394, 2962.770996], [157.100632, 2902.217285], [159.091766, 2789.948486], [159.116882, 19186.636719], [161.106812, 10745.975586], [161.132233, 30775.636719], [162.109863, 3272.812012], [163.148071, 6064.312988], [173.132507, 8258.867188], [175.14743, 13160.267578], [177.163956, 2690.801758], [178.159286, 2187.726807], [179.178955, 3987.319824], [187.147995, 9944.242188], [189.163834, 6254.794922], [193.195404, 4864.355469], [199.123291, 4295.92041], [199.14798, 4028.702881], [201.163406, 8705.038086], [215.052216, 2578.54834], [215.179184, 7986.040527], [217.192993, 2638.72583], [220.904144, 2566.434814], [229.195328, 5936.650879], [233.225311, 4869.253418], [241.19371, 2911.779297], [243.211182, 3452.782471], [247.242249, 3623.352783], [257.229095, 3400.593018], [273.257599, 3524.987793], [285.797699, 2509.800537], [327.813599, 2715.118164], [341.318054, 13021.626953], [367.33493, 14038.981445], [369.351318, 16067.416016], [386.377625, 5249.550781], [398.336639, 3425.184814], [398.377075, 277148.71875], [404.388275, 2615.131836], [416.332428, 3275.690186], [416.387665, 77226.007812], [478.401031, 2711.242676], [506.395721, 453682.6875], [512.420837, 3581.54834], [529.451416, 51633.132812], [547.460876, 474680.625]], "ms2_explained_intensity": 0.8102}, {"metadata": {"COMPOUND_NAME": "Canavanine_5-Cholestan-3-one (known isomers: 3; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.451", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(OCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(36(30(34)35)39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H3,34,35)(H,37,38)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427379", "EXTRACTSCAN": "1993", "SCANS": "882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "882", "INCHIAUX": "MFNCVXJQSDKUHE-BZTGRSCLSA-N", "FORMULA": "C32H58N4O3", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][=N][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=N][N][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-03dj-1900130000-742c1e905a4d5bb13e6a"}, "peaks": [[55.055119, 17221.720703], [56.2659, 7698.03125], [57.07056, 12529.671875], [60.82542, 13209.407227], [60.828892, 125402.078125], [65.039528, 3952.700928], [67.054977, 32026.738281], [69.070679, 26979.662109], [70.062279, 4299.592285], [70.065857, 79337.171875], [71.086037, 14882.923828], [79.054893, 19176.199219], [81.065598, 8289.755859], [81.07045, 172787.890625], [82.073662, 7556.183105], [83.081459, 4684.583008], [83.086121, 54844.132812], [85.101738, 9104.544922], [91.05471, 17959.873047], [92.549217, 24217.162109], [92.555763, 10676.699219], [93.070351, 58899.816406], [95.049316, 3573.590576], [95.079803, 6265.12207], [95.085953, 196429.1875], [97.101662, 35800.738281], [98.112457, 3356.696045], [105.070236, 42684.925781], [107.078484, 4263.617188], [107.085808, 89182.679688], [109.101433, 129123.34375], [109.109169, 5257.84375], [111.117081, 34226.519531], [112.112396, 3786.008301], [115.05442, 67889.296875], [117.057503, 35451.074219], [117.069962, 7904.718262], [118.06543, 5188.098145], [119.085587, 35057.9375], [121.064629, 4336.083008], [121.101303, 98109.273438], [123.116882, 71140.578125], [123.126053, 4530.227051], [125.132553, 11187.425781], [130.064713, 8975.766602], [131.048645, 5478.102051], [131.085861, 4556.768555], [132.065781, 8057.614258], [132.080719, 159607.0], [133.05423, 6498.280273], [133.064682, 28419.779297], [133.10112, 35764.863281], [134.059982, 56432.207031], [135.106171, 5833.94043], [135.116714, 151536.375], [136.862701, 4520.070312], [137.132324, 28150.589844], [138.052368, 115641.671875], [142.064987, 27068.964844], [143.072693, 11429.757812], [144.080475, 10627.954102], [145.085922, 3358.950928], [145.101135, 13867.993164], [147.116577, 63541.558594], [148.075409, 48479.324219], [149.12001, 3868.153564], [149.123459, 2346.52124], [149.132278, 105710.367188], [149.141937, 3729.921875], [151.147705, 20860.412109], [153.226288, 3564.300049], [159.067642, 20313.576172], [159.116974, 12167.152344], [160.047775, 28644.103516], [160.053497, 20230.974609], [160.07547, 4065748.0], [160.097519, 24978.871094], [160.103027, 30079.326172], [160.110748, 9392.335938], [160.118683, 6182.906738], [161.061172, 4059.646484], [161.078629, 19395.136719], [161.132233, 113187.015625], [163.147797, 62687.265625], [165.163589, 11529.391602], [173.13269, 11705.791992], [174.091339, 10366.042969], [175.14801, 45358.847656], [177.101974, 54368.878906], [177.163223, 30274.580078], [179.180054, 7610.343262], [187.148117, 8509.46582], [189.163483, 26213.160156], [191.179184, 12655.085938], [193.195129, 20882.46875], [201.163086, 17354.222656], [203.179886, 28723.09375], [205.195007, 12720.631836], [207.209915, 15080.316406], [215.180252, 20229.306641], [217.194473, 19728.900391], [219.21019, 14708.368164], [224.706284, 3902.602783], [229.195007, 12298.419922], [231.210449, 6800.205566], [233.225906, 9766.430664], [243.211197, 16154.901367], [245.225418, 7515.341797], [247.241394, 10079.288086], [257.225616, 12592.347656], [259.242157, 11919.975586], [261.256805, 15761.823242], [273.256958, 7359.109375], [275.27298, 6515.164551], [287.271118, 7461.275879], [313.287292, 4075.805908], [369.350586, 85232.03125], [370.355927, 4967.507324], [371.365051, 34188.53125], [388.392792, 14951.783203], [400.392944, 1031426.6875], [414.408081, 6505.55127], [506.394653, 143919.109375], [530.432617, 11119.09375], [543.342102, 4490.431152], [547.460876, 2274288.75], [547.635803, 14449.72168]], "ms2_explained_intensity": 0.7468}, {"metadata": {"COMPOUND_NAME": "Taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "494.365000", "EXACTMASS": "493.359", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3,(H,31,32,33)/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427380", "EXTRACTSCAN": "1994", "SCANS": "883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "883", "FORMULA": "C29H51NO3S", "INCHIAUX": "XWURGJGPOGIPKF-KZSQEHGRSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00kb-3922000000-40d7848d1c44cbe489b9"}, "peaks": [[50.076172, 1413.753418], [51.927341, 1724.324707], [54.9291, 2371.602539], [55.054932, 5345.799316], [57.07058, 6870.12793], [65.868103, 1666.268066], [67.055008, 10798.416016], [69.070549, 13956.477539], [71.086029, 6975.757812], [79.054749, 11425.361328], [81.070488, 70645.90625], [83.08606, 16330.584961], [85.101692, 3473.926025], [85.175949, 1942.125244], [91.054604, 8591.733398], [92.550034, 6582.660156], [93.070351, 20368.970703], [95.085983, 53679.136719], [97.101608, 12005.092773], [98.814751, 2001.588379], [105.07016, 26065.128906], [106.42514, 1853.857788], [107.085762, 27683.876953], [108.011726, 5317.166504], [109.094543, 3305.096436], [109.101486, 49238.144531], [111.117203, 12006.716797], [112.66127, 1766.817993], [117.069687, 1924.519775], [119.010071, 1826.833618], [119.077858, 3048.316406], [119.085663, 27492.630859], [121.101242, 27584.296875], [123.116913, 21120.541016], [125.132492, 5311.237305], [126.014427, 1813.640991], [126.022003, 64950.28125], [126.030991, 6743.681152], [131.085953, 4152.533203], [133.101059, 31357.894531], [135.116776, 48652.949219], [137.132202, 10678.28418], [140.394165, 1888.979736], [145.100937, 10465.442383], [145.353439, 2183.927246], [147.116592, 79125.085938], [147.128525, 3507.181641], [149.132416, 38170.046875], [151.148163, 5653.730469], [159.116714, 10043.612305], [161.118896, 4009.909424], [161.132156, 73054.382812], [163.147614, 13895.55957], [164.037247, 9947.755859], [165.163452, 10325.021484], [173.132324, 6278.657227], [175.147903, 34836.410156], [177.163666, 5977.17041], [179.17955, 7056.589355], [184.485046, 2486.099365], [187.147491, 9968.12207], [189.163696, 16335.232422], [193.195084, 6286.728516], [201.163757, 11539.279297], [203.179092, 13434.000977], [205.195221, 6309.419922], [207.210953, 4305.471191], [215.178909, 19522.947266], [217.194595, 13721.026367], [219.21048, 5274.446289], [229.194168, 13084.755859], [233.225037, 11452.166992], [243.210297, 18957.148438], [245.226044, 2633.873779], [247.240952, 7448.34668], [257.22525, 13875.740234], [259.241669, 13925.336914], [261.256989, 2646.625], [273.256744, 11329.119141], [285.257294, 2162.096191], [287.271759, 9288.894531], [369.3508, 160658.03125], [370.994843, 2894.320801], [382.412994, 2125.518066], [403.316559, 2625.435303], [446.709412, 2365.376709], [494.365448, 51521.578125]], "ms2_explained_intensity": 0.8667}, {"metadata": {"COMPOUND_NAME": "Taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "511.392000", "EXACTMASS": "493.359", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3,(H,31,32,33)/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:2374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427381", "EXTRACTSCAN": "1995", "SCANS": "884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "884", "FORMULA": "C29H51NO3S", "INCHIAUX": "XWURGJGPOGIPKF-KZSQEHGRSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014j-3923100000-e85c5ac335d4ae7899f1"}, "peaks": [[51.01815, 1600.653076], [54.929199, 3075.980225], [55.054901, 4544.669434], [57.070751, 3643.781738], [66.27961, 1703.700562], [67.054863, 5374.356445], [69.070534, 14305.677734], [71.086082, 7060.47998], [75.605347, 1594.139771], [79.054733, 6586.362305], [81.070473, 68029.398438], [83.086113, 10582.655273], [85.101662, 3452.817871], [91.054764, 7536.40918], [92.552231, 19679.560547], [93.070312, 17499.099609], [95.085968, 41809.894531], [97.101433, 11338.587891], [105.07016, 19548.390625], [105.225861, 2160.108887], [107.085739, 19864.25], [108.011421, 4033.691895], [108.798813, 1909.570679], [109.101517, 37935.320312], [111.11702, 7897.870605], [119.085732, 21958.505859], [121.101227, 15685.9375], [121.369072, 1793.121094], [123.116508, 12562.62793], [125.13221, 2863.130127], [126.021927, 70213.789062], [131.085556, 3533.481201], [133.10083, 20379.583984], [135.116714, 46612.792969], [137.132202, 8021.78125], [142.033112, 5300.81543], [145.100983, 6775.867188], [147.116592, 65452.867188], [147.128662, 2639.833252], [149.120987, 3078.88501], [149.132263, 24623.794922], [151.14801, 2971.57251], [159.116409, 6136.164551], [161.132294, 59070.238281], [163.148148, 9532.658203], [164.037048, 5500.531738], [165.163757, 5858.177246], [173.132477, 6957.480469], [175.147873, 27991.068359], [177.163742, 4243.092773], [179.178894, 5327.208496], [187.148132, 7064.599121], [189.163544, 11164.978516], [191.179108, 4125.141602], [193.19487, 4312.947754], [201.162949, 11036.214844], [203.179092, 14333.124023], [205.195297, 5781.356934], [215.178879, 14792.108398], [217.195694, 6539.463867], [219.21051, 7156.255859], [229.194473, 10899.892578], [231.210419, 2911.773682], [233.226273, 8995.141602], [243.210632, 16030.144531], [245.22496, 5074.243652], [247.241806, 7614.163086], [256.081665, 2076.566895], [257.225616, 14542.49707], [259.241943, 10741.955078], [271.240509, 2288.357178], [273.257751, 8222.665039], [287.273041, 9827.254883], [297.728699, 2055.868164], [299.271881, 3010.180176], [362.213501, 2165.237305], [369.350647, 202898.0625], [494.365051, 64847.640625], [511.385132, 17515.447266]], "ms2_explained_intensity": 0.947}, {"metadata": {"COMPOUND_NAME": "Agmatine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "501.488000", "EXACTMASS": "500.482", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H60N4/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(35-19-6-7-20-36-30(33)34)15-17-31(24,4)29(26)16-18-32(27,28)5/h22-29,35H,6-21H2,1-5H3,(H4,33,34,36)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_Batch2.mzML:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427382", "EXTRACTSCAN": "1996", "SCANS": "885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "885", "INCHIAUX": "UWMHLVUBTZALHS-QKQRDVNLSA-N", "FORMULA": "C32H60N4", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0w2c-5900360000-63633f18d2af3194f959"}, "peaks": [[50.46299, 1337.212646], [55.720661, 3478.935547], [56.582401, 1560.208862], [60.92572, 1471.047119], [60.92881, 1420.411987], [69.070396, 2270.358398], [69.368393, 1551.843506], [72.08149, 16746.294922], [81.070328, 6475.633789], [83.085777, 2854.432861], [84.756104, 1536.205444], [92.5485, 3821.813477], [92.554024, 4349.641602], [93.070213, 2310.352539], [95.085983, 6964.160156], [97.076431, 7278.089355], [99.851196, 1715.709961], [105.070267, 1631.94812], [107.085823, 2357.176514], [109.10144, 5209.350586], [114.102783, 66459.742188], [116.070923, 4645.374023], [119.085533, 2471.48584], [121.161629, 1663.616577], [123.116943, 2540.75415], [135.116653, 4409.587402], [146.516388, 1815.722656], [147.116531, 4654.838867], [149.132416, 5011.848633], [161.13205, 4062.116455], [275.426147, 1843.636475], [369.350983, 6876.181641], [442.440033, 41192.601562], [501.495789, 73528.945312]], "ms2_explained_intensity": 0.6446}, {"metadata": {"COMPOUND_NAME": "Leucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.445000", "EXACTMASS": "499.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h11,21-23,25-30,34H,8-10,12-20H2,1-7H3,(H,35,36)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427383", "EXTRACTSCAN": "1997", "SCANS": "886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "886", "FORMULA": "C33H57NO2", "INCHIAUX": "MXHMJIKONWDSAS-AONBPMGASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-4911030000-0cb31970f816bb3825b7"}, "peaks": [[50.069489, 2151.747559], [53.039429, 3738.334961], [55.055069, 43055.246094], [55.601959, 15529.086914], [55.604988, 105015.726562], [56.05019, 2997.947266], [57.070721, 43805.894531], [67.020203, 2365.325684], [67.051514, 5971.18457], [67.054947, 93180.9375], [68.050133, 13703.060547], [69.070602, 118975.1875], [70.873154, 2679.969727], [71.08625, 51124.574219], [73.085953, 2559.368652], [73.092346, 2397.601074], [77.039497, 5987.070801], [79.050194, 3872.121338], [79.054832, 89420.890625], [81.070473, 628031.0625], [81.074188, 9047.712891], [81.075478, 7620.171875], [82.065659, 7095.660645], [83.086098, 115403.445312], [84.0811, 13883.170898], [85.101639, 22102.392578], [86.060654, 19037.515625], [86.096931, 283453.28125], [88.039818, 4188.087402], [91.054626, 105023.21875], [92.5532, 27928.017578], [93.07032, 228828.21875], [95.049591, 13324.878906], [95.085938, 417668.875], [96.080818, 3410.053467], [97.101547, 95884.546875], [103.053612, 3000.869385], [104.847054, 3003.08374], [105.04496, 5177.543945], [105.070168, 224592.78125], [105.075859, 2904.546631], [107.085747, 239524.671875], [109.101402, 343613.0625], [111.11705, 89149.671875], [114.055168, 25749.640625], [117.069977, 19568.371094], [117.711052, 3396.862549], [119.076797, 5168.781738], [119.085663, 235667.59375], [119.094429, 4068.610352], [119.098289, 4509.104004], [121.092247, 6739.115723], [121.101227, 184359.171875], [123.107407, 3959.252197], [123.116859, 153555.71875], [123.12619, 3484.364258], [124.112106, 218398.546875], [125.108902, 4153.754883], [125.132431, 35075.535156], [130.039917, 2877.949219], [131.085388, 48270.777344], [132.065399, 97283.21875], [132.08049, 3755.896484], [132.101791, 349074.21875], [133.101059, 236824.671875], [135.116699, 461684.1875], [137.132339, 70010.203125], [138.127838, 6834.322754], [139.147873, 4885.274414], [145.101028, 81693.476562], [145.111938, 5756.150879], [146.109192, 3211.18457], [147.116608, 438068.90625], [149.11998, 5392.75], [149.132324, 226339.953125], [149.144699, 6767.555176], [151.147873, 47783.121094], [158.109879, 3453.475098], [158.493347, 2890.273682], [159.1035, 4390.137695], [159.116669, 90897.210938], [161.132233, 611789.5625], [163.147827, 87198.515625], [165.163605, 39883.742188], [166.158463, 5591.327148], [170.105957, 7457.589355], [170.117264, 425170.78125], [173.132294, 55419.367188], [175.135635, 4732.169434], [175.147797, 221416.84375], [175.163254, 6986.116211], [177.163162, 41782.132812], [179.179016, 32439.927734], [184.133026, 13467.071289], [185.131866, 6332.533691], [187.147888, 75822.234375], [189.163376, 85570.078125], [189.179306, 5736.780273], [191.17897, 19222.398438], [192.72258, 3302.157227], [193.194885, 41187.445312], [199.147705, 5616.321777], [200.15593, 3916.856201], [201.163513, 98436.554688], [203.179169, 83501.757812], [205.194656, 31418.894531], [207.210266, 31771.931641], [212.1651, 8157.875977], [215.162842, 1919.998779], [215.179123, 118042.335938], [217.194534, 59868.480469], [219.210266, 54876.1875], [221.226074, 12432.59668], [229.194519, 65079.59375], [231.21019, 12957.058594], [233.225708, 58731.972656], [235.242096, 4936.602539], [243.209976, 102412.921875], [245.22551, 22404.128906], [247.241669, 32996.511719], [255.21051, 4621.036621], [257.225922, 71583.476562], [259.241364, 63396.277344], [261.256439, 22873.630859], [271.24118, 9130.80957], [273.257355, 40494.425781], [275.272858, 9382.94043], [285.256622, 10015.131836], [287.272858, 48695.25], [289.290314, 4673.519531], [299.273712, 11076.06543], [301.287567, 17043.074219], [303.303619, 4196.950195], [312.19809, 3176.229492], [313.28714, 17305.763672], [327.303345, 17683.623047], [343.337708, 4115.993652], [369.350647, 639680.9375], [454.43988, 32654.46875], [492.856873, 3279.845703], [500.445282, 1981590.125], [500.504181, 24211.296875], [500.5625, 12487.070312], [500.597382, 13413.353516]], "ms2_explained_intensity": 0.7748}, {"metadata": {"COMPOUND_NAME": "Leucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.445000", "EXACTMASS": "499.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h11,21-23,25-30,34H,8-10,12-20H2,1-7H3,(H,35,36)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427384", "EXTRACTSCAN": "1998", "SCANS": "887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "887", "FORMULA": "C33H57NO2", "INCHIAUX": "MXHMJIKONWDSAS-AONBPMGASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-00l2-4922000000-eb2ebcf4e08e873eb550"}, "peaks": [[50.203869, 8693.208008], [53.03957, 10954.335938], [55.055031, 81358.476562], [55.60487, 9317.341797], [57.06855, 9286.977539], [57.07077, 107337.140625], [67.05497, 242699.734375], [69.070602, 250934.671875], [71.086243, 146571.640625], [73.777618, 9690.772461], [77.039574, 15204.996094], [79.050247, 11517.90918], [79.054832, 273198.1875], [79.05925, 19052.205078], [81.070473, 2537506.75], [83.08609, 316944.4375], [84.268883, 8619.041016], [85.10173, 105904.617188], [86.096977, 182485.59375], [91.054703, 207580.4375], [92.549026, 62247.285156], [92.555611, 37907.253906], [93.070343, 453859.6875], [95.049477, 30954.65625], [95.085953, 1048309.0], [97.101593, 278408.71875], [103.053993, 10950.558594], [103.166786, 11586.311523], [105.070183, 531627.125], [107.078438, 24876.775391], [107.085777, 584443.6875], [109.101433, 939119.9375], [111.117081, 235489.203125], [117.070129, 40562.421875], [119.076881, 13624.68457], [119.085678, 508051.53125], [121.092232, 19748.423828], [121.101257, 564454.4375], [123.116882, 433626.125], [125.132362, 118697.78125], [127.148293, 9869.708008], [131.085495, 101915.21875], [132.065567, 37222.832031], [132.101837, 339855.25], [133.101089, 559356.875], [133.111389, 19833.59375], [135.053268, 10165.957031], [135.11673, 963825.5], [137.132263, 198919.5625], [139.147858, 16599.724609], [144.102402, 13909.742188], [145.100967, 166769.671875], [147.116623, 1769296.75], [149.119904, 23233.0], [149.123383, 14376.085938], [149.132294, 746003.625], [149.144547, 20121.189453], [151.147873, 148718.015625], [159.116623, 231341.609375], [161.132248, 1385592.875], [163.147858, 242352.390625], [165.163651, 158576.65625], [173.13237, 168166.375], [175.147888, 766440.6875], [176.801575, 12210.428711], [177.163315, 91747.351562], [179.179214, 191403.25], [186.140518, 14946.841797], [187.147675, 196419.3125], [189.146072, 12194.161133], [189.163528, 350631.8125], [191.179657, 66704.453125], [193.195038, 141029.296875], [199.14769, 17636.488281], [201.1633, 264620.78125], [201.241592, 9377.332031], [203.179184, 324672.25], [205.194672, 122805.242188], [207.211319, 74048.109375], [215.163055, 7565.126465], [215.179062, 416909.625], [215.199768, 11948.382812], [217.194672, 168199.203125], [219.210434, 192707.203125], [221.2258, 34703.300781], [229.194717, 247912.265625], [231.210312, 53095.191406], [233.225983, 215088.921875], [235.241287, 36499.582031], [241.194412, 22910.128906], [243.210266, 444730.53125], [245.226334, 75432.921875], [247.241394, 152423.859375], [255.209991, 19075.558594], [257.225983, 236317.109375], [259.241425, 269520.96875], [261.256989, 66583.625], [271.23999, 31272.832031], [273.257538, 178583.859375], [275.272156, 21195.273438], [285.257812, 38807.6875], [287.272705, 240003.203125], [299.273346, 35305.199219], [301.287598, 47001.375], [313.289215, 66394.375], [327.301422, 12707.895508], [343.073883, 11486.525391], [369.350708, 3017851.0], [500.446808, 196903.9375]], "ms2_explained_intensity": 0.9468}, {"metadata": {"COMPOUND_NAME": "L-DOPA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "566.419000", "EXACTMASS": "565.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H55NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9-10,14,20,22-23,26-31,37-39H,6-8,11-13,15-19,21H2,1-5H3,(H,40,41)/t23-,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427385", "EXTRACTSCAN": "1999", "SCANS": "888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "888", "FORMULA": "C36H55NO4", "INCHIAUX": "WHIXRASWCSQMIV-JZKHVEKLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-014i-3920030000-d8e3c75b34bb3509ad9b"}, "peaks": [[52.043819, 2120.968506], [52.5061, 1750.513794], [55.054901, 8898.414062], [57.070469, 8681.466797], [62.935291, 25711.003906], [62.942539, 3852.671631], [65.387657, 2037.238525], [67.052132, 2041.904541], [67.054901, 26196.648438], [69.070587, 24385.765625], [71.086113, 10859.007812], [72.116814, 2083.867676], [79.054817, 19606.417969], [81.065697, 4422.977051], [81.07045, 105794.757812], [83.085968, 23846.642578], [85.101624, 5349.529297], [91.054642, 26820.324219], [92.551758, 9459.369141], [93.07029, 55370.769531], [95.049339, 3990.723633], [95.079773, 4349.066895], [95.085892, 101999.851562], [97.101501, 16685.226562], [105.070099, 49360.269531], [107.049019, 6493.504395], [107.085777, 50765.878906], [109.065292, 2457.400635], [109.093674, 2758.91748], [109.101372, 72194.570312], [111.044258, 12559.922852], [111.116867, 13996.74707], [114.054512, 2412.437012], [117.069939, 2964.287598], [119.085564, 49238.015625], [121.101196, 43835.335938], [123.044197, 21486.320312], [123.053337, 3445.312988], [123.116783, 31613.660156], [125.132507, 4660.362305], [130.158813, 8270.75293], [131.085266, 8482.234375], [132.274994, 2170.081543], [133.09169, 4306.80127], [133.101074, 50208.035156], [135.04393, 33439.5], [135.106262, 5196.847656], [135.116608, 107039.023438], [137.059128, 3092.51001], [137.132095, 13725.029297], [138.065918, 2616.744141], [139.038727, 49821.300781], [145.101028, 19053.830078], [147.116531, 93193.140625], [149.121094, 4233.525879], [149.132278, 46578.875], [150.065369, 9923.137695], [151.147705, 8722.354492], [152.070312, 96198.039062], [152.082703, 4656.501953], [159.116882, 20079.714844], [161.132172, 123386.914062], [163.038559, 8760.525391], [163.147736, 20156.279297], [164.070938, 3548.736084], [165.162781, 5254.075195], [173.059494, 3985.800049], [173.132156, 16619.552734], [175.14772, 43124.636719], [177.055023, 2591.952881], [177.163162, 5991.479492], [178.09697, 15274.524414], [179.100128, 5309.065918], [179.178833, 5130.790527], [181.049026, 71437.359375], [185.131866, 3547.344238], [187.148376, 15997.399414], [189.163101, 17969.431641], [190.086227, 22739.251953], [191.180008, 3473.393311], [192.102676, 2259.915039], [193.194, 6231.947266], [195.123367, 11795.131836], [196.127426, 5542.824707], [198.075439, 100499.890625], [199.88089, 2541.676025], [201.163437, 20068.162109], [203.142822, 26990.759766], [203.179153, 14117.665039], [205.19426, 6803.870605], [207.210571, 5655.426758], [215.17894, 21686.054688], [217.194489, 9244.818359], [219.066055, 2911.615723], [219.173859, 189840.796875], [219.209229, 8474.913086], [229.194458, 10493.939453], [233.225723, 12471.679688], [236.091125, 61550.785156], [240.070221, 2511.414062], [243.209976, 15528.920898], [245.225418, 4098.002441], [247.240555, 6363.244629], [257.225128, 8788.392578], [259.240723, 11495.320312], [261.256592, 4665.469727], [273.256622, 8605.855469], [287.272644, 7578.662598], [313.288849, 2961.110352], [369.350403, 113854.703125], [369.397888, 4678.677734], [429.671478, 2706.756348], [520.412659, 7643.016113], [526.966614, 2674.756104], [566.416016, 469348.5], [566.488159, 54130.578125]], "ms2_explained_intensity": 0.7634}, {"metadata": {"COMPOUND_NAME": "L-DOPA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "566.419000", "EXACTMASS": "565.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H55NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9-10,14,20,22-23,26-31,37-39H,6-8,11-13,15-19,21H2,1-5H3,(H,40,41)/t23-,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427386", "EXTRACTSCAN": "2000", "SCANS": "889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "889", "FORMULA": "C36H55NO4", "INCHIAUX": "WHIXRASWCSQMIV-JZKHVEKLSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00kb-3922000000-220de1898e51ad9f4ef2"}, "peaks": [[51.297161, 1757.679321], [55.055038, 8772.144531], [57.07053, 7584.993652], [64.850967, 1781.184082], [65.673859, 1991.315674], [67.054916, 25680.300781], [69.07061, 23329.929688], [71.086159, 12551.374023], [79.054871, 19581.125], [81.070427, 102749.484375], [83.086067, 29729.556641], [85.10157, 6124.922852], [91.05468, 20037.609375], [92.552727, 14608.37793], [93.070251, 42958.265625], [95.049423, 2338.422119], [95.085899, 93594.804688], [95.09079, 1578.73291], [97.101509, 29104.919922], [105.070168, 52788.410156], [107.085793, 47415.183594], [109.101379, 81926.859375], [109.106796, 1484.556763], [111.117027, 22758.6875], [117.069893, 2249.268311], [119.085617, 52839.058594], [121.101173, 49364.546875], [123.116783, 47273.558594], [125.132263, 8091.509277], [131.085388, 7756.017578], [133.101089, 58717.671875], [135.044281, 5984.599121], [135.116669, 90194.695312], [137.132004, 15967.584961], [139.03862, 5279.629395], [145.101166, 15538.262695], [147.116592, 163573.0], [149.132278, 70604.28125], [151.148056, 12675.6875], [152.070374, 16630.460938], [159.116272, 20144.425781], [161.132202, 137031.3125], [163.14772, 17734.255859], [164.070953, 2675.01416], [165.163528, 15698.241211], [165.791718, 2250.625732], [173.132538, 13463.685547], [175.147873, 66102.359375], [177.163483, 9331.433594], [179.17926, 9722.610352], [181.049652, 12195.279297], [185.132874, 2088.194824], [187.148331, 13719.545898], [189.163345, 27448.476562], [191.178986, 4612.45459], [193.194977, 9017.029297], [198.075668, 31270.693359], [201.163177, 20892.212891], [203.178802, 28169.578125], [205.195007, 10578.480469], [207.210281, 3846.474121], [215.17926, 35746.078125], [217.194565, 16284.870117], [219.210526, 17460.613281], [221.225754, 4165.92041], [229.194244, 16489.775391], [231.209045, 3793.886475], [233.225464, 17721.361328], [235.244247, 3760.807129], [243.210159, 34927.441406], [245.225571, 5631.978516], [247.241226, 16219.057617], [252.231171, 2346.628662], [255.210968, 2469.297852], [257.22583, 29620.970703], [259.240936, 24885.755859], [261.256927, 8973.785156], [273.257355, 16916.416016], [279.366211, 2921.70166], [285.254639, 2595.368164], [287.272766, 21364.623047], [299.270966, 5469.004883], [313.28775, 6163.689453], [369.350525, 274552.28125], [371.358765, 2552.432129], [566.419434, 18854.095703]], "ms2_explained_intensity": 0.9494}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.445000", "EXACTMASS": "535.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C36H57NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10-11,15,22,24-25,28-32,37-38H,7-9,12-14,16-21,23H2,1-6H3/t25-,28?,29+,30-,31+,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427387", "EXTRACTSCAN": "2001", "SCANS": "890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "890", "FORMULA": "C36H57NO2", "INCHIAUX": "RAINGAYCXVYGCL-CAATVVDLSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][#Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=C][C][=C][Ring2][Ring2][Ring2][O]", "SPLASH": "splash10-0fsj-4921000000-cc9a8831fef5ed73e0bb"}, "peaks": [[51.460411, 13936.262695], [53.039391, 27311.617188], [54.063999, 14339.602539], [55.055038, 159597.34375], [57.070702, 205732.21875], [59.60495, 69275.671875], [65.03936, 23718.34375], [67.051567, 32703.599609], [67.054939, 473207.71875], [67.058533, 24637.515625], [69.070557, 502835.21875], [71.082642, 19803.628906], [71.086197, 285370.75], [71.676598, 13125.953125], [77.039337, 43054.3125], [79.050133, 26330.123047], [79.054787, 569179.1875], [81.070427, 6377188.0], [81.074188, 94062.664062], [81.078087, 42296.472656], [81.08004, 44812.273438], [83.086052, 580844.4375], [83.09021, 8581.447266], [83.091164, 21193.990234], [84.17498, 16134.258789], [85.101646, 156293.6875], [85.945137, 15759.740234], [91.054626, 568138.25], [91.060318, 29364.986328], [92.5522, 105968.390625], [93.070267, 1027458.75], [95.049568, 102503.921875], [95.085892, 2095250.25], [95.090523, 42921.097656], [97.101463, 484651.40625], [105.044373, 15409.837891], [105.070091, 985298.25], [107.085716, 1040138.875], [109.064636, 24947.804688], [109.093643, 32453.074219], [109.101357, 1649174.75], [111.116989, 417382.15625], [112.717903, 14809.094727], [116.919998, 13777.974609], [117.069946, 94609.0], [119.04911, 221250.765625], [119.076813, 36288.738281], [119.085587, 976049.875], [119.094437, 21574.183594], [121.092163, 32505.050781], [121.101173, 1021046.1875], [121.942673, 18326.677734], [122.096939, 21173.927734], [123.116798, 801452.375], [123.126137, 24622.628906], [125.132446, 221567.3125], [127.147743, 17796.480469], [131.085403, 223048.1875], [133.090256, 17044.308594], [133.100998, 1084302.125], [135.116623, 1664838.0], [136.051849, 31401.722656], [137.059784, 32853.820312], [137.122543, 30167.109375], [137.132294, 354463.0625], [139.147934, 58742.265625], [145.100998, 326350.96875], [147.116547, 2718328.25], [149.120026, 39067.714844], [149.132248, 1343800.125], [149.144608, 34759.371094], [151.049652, 25163.316406], [151.075073, 3728638.5], [151.147827, 287166.375], [159.116608, 405237.78125], [161.132141, 2324664.25], [163.14772, 455852.0], [165.163528, 310844.0625], [168.101547, 1188166.75], [168.116425, 27197.351562], [173.131989, 227159.21875], [175.147781, 1292344.625], [177.16362, 194825.015625], [179.17923, 262168.25], [180.10199, 80557.5], [185.131165, 22198.068359], [187.14769, 341708.875], [189.145889, 26880.105469], [189.163376, 724872.3125], [191.178589, 125282.242188], [193.194626, 239716.625], [199.147644, 20521.900391], [201.163361, 513145.1875], [201.182007, 33677.21875], [203.179031, 588719.625], [205.194595, 237457.859375], [207.210144, 171783.78125], [215.179047, 655398.8125], [217.19458, 308728.4375], [219.210358, 310563.78125], [221.226074, 68088.554688], [229.194489, 449107.625], [229.217804, 20935.738281], [231.210312, 67629.34375], [233.225601, 356813.0], [235.241577, 72840.9375], [241.195221, 35490.78125], [243.190872, 12749.888672], [243.210098, 834917.4375], [245.225754, 128789.765625], [247.241486, 234156.859375], [249.258087, 21646.654297], [255.210587, 32448.347656], [257.225464, 449353.34375], [259.241394, 440858.90625], [261.258118, 141940.125], [271.240997, 66235.445312], [273.228149, 30788.023438], [273.256561, 291766.53125], [275.273285, 34335.574219], [285.25647, 87894.71875], [287.27243, 391410.53125], [299.272614, 68143.0625], [301.288879, 153943.765625], [313.287231, 98720.6875], [327.304535, 43947.261719], [369.350464, 4621629.0], [370.353302, 33411.472656], [536.445374, 1505763.625]], "ms2_explained_intensity": 0.9376}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "536.445000", "EXACTMASS": "535.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C36H57NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10-11,15,22,24-25,28-32,37-38H,7-9,12-14,16-21,23H2,1-6H3/t25-,28?,29+,30-,31+,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427388", "EXTRACTSCAN": "2002", "SCANS": "891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "891", "FORMULA": "C36H57NO2", "INCHIAUX": "RAINGAYCXVYGCL-CAATVVDLSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][#Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=C][C][=C][Ring2][Ring2][Ring2][O]", "SPLASH": "splash10-0f79-2910060000-58b495a53f05716ea081"}, "peaks": [[51.083549, 15240.744141], [53.039371, 29517.154297], [55.055061, 124205.023438], [57.070671, 127819.023438], [59.601528, 110426.25], [59.604851, 1059137.625], [65.039177, 35627.503906], [67.054947, 240244.859375], [69.067383, 27426.263672], [69.070602, 312778.0], [71.086273, 132416.6875], [73.440392, 16254.670898], [79.054832, 271698.125], [81.065659, 42972.328125], [81.07045, 1094531.125], [81.075089, 12857.081055], [82.600197, 19407.091797], [83.081528, 22906.333984], [83.086113, 341720.0625], [85.101578, 39461.988281], [91.054657, 1249162.375], [91.059639, 17964.816406], [92.553284, 129874.101562], [93.064529, 37568.40625], [93.070297, 623682.6875], [95.049492, 321902.03125], [95.085922, 1356155.625], [95.091202, 16407.822266], [97.101486, 288186.0625], [103.054222, 23035.615234], [105.070084, 748607.4375], [106.065201, 34310.402344], [107.085762, 646383.375], [109.093689, 30306.949219], [109.101372, 910791.75], [109.106979, 16781.007812], [109.108871, 18128.060547], [111.117058, 187330.640625], [117.070099, 50255.367188], [119.049171, 1337860.125], [119.085632, 659931.5], [120.329979, 18424.380859], [121.039413, 52113.34375], [121.064682, 61168.378906], [121.092453, 23685.091797], [121.101219, 645579.75], [123.08033, 74646.78125], [123.116669, 400408.40625], [125.132683, 60314.3125], [131.085373, 126461.320312], [133.101059, 675629.6875], [134.059753, 92850.1875], [134.108521, 35303.917969], [135.106232, 46426.847656], [135.116699, 1188188.125], [136.05162, 230760.953125], [137.059525, 213904.46875], [137.132339, 179108.265625], [138.065979, 63450.546875], [139.147247, 21199.976562], [139.623474, 21000.21875], [145.100967, 253463.625], [147.116577, 1073062.25], [147.128571, 30334.738281], [149.059433, 108776.0625], [149.123474, 18850.097656], [149.132294, 562890.625], [151.049744, 81348.171875], [151.054764, 44915.433594], [151.075134, 11704998.0], [151.107819, 36056.695312], [151.147842, 93854.148438], [157.064774, 22648.220703], [159.116547, 320849.65625], [161.132172, 1448280.5], [163.07486, 24977.275391], [163.14772, 227736.671875], [165.163193, 55818.828125], [166.085983, 658368.125], [168.101578, 480310.65625], [172.063538, 20136.990234], [173.132492, 146891.21875], [175.147797, 406160.6875], [177.163406, 80132.171875], [179.179184, 63378.1875], [180.101746, 48076.875], [187.147842, 191932.578125], [189.09082, 53754.273438], [189.1633, 187367.625], [191.179565, 29067.111328], [193.195175, 77838.90625], [201.163101, 212093.078125], [203.179565, 135885.203125], [205.194809, 48373.574219], [206.117188, 3143793.0], [207.210114, 72949.445312], [215.179214, 233607.6875], [217.19458, 108703.0], [219.210846, 77876.210938], [220.133331, 42687.445312], [221.226807, 36874.585938], [229.195114, 119288.898438], [233.226135, 114011.632812], [243.210205, 136469.765625], [245.226959, 25632.673828], [247.241806, 72425.882812], [248.164246, 37528.558594], [257.225159, 114907.273438], [259.241241, 126948.757812], [261.256866, 52101.789062], [273.256622, 56120.449219], [287.272919, 85261.539062], [299.27298, 35925.882812], [327.305542, 35961.871094], [369.350861, 684900.375], [369.397522, 35776.046875], [386.37616, 206533.421875], [398.376953, 66928.335938], [424.321014, 24549.25], [536.274658, 107271.007812], [536.445068, 18985310.0], [536.575989, 90986.414062], [536.61499, 117349.320312]], "ms2_explained_intensity": 0.6349}, {"metadata": {"COMPOUND_NAME": "Tryptamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "531.466000", "EXACTMASS": "530.46", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H58N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-12,24-26,28-29,31-34,38-39H,8-10,13-23H2,1-5H3/t26-,28?,29?,31+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427389", "EXTRACTSCAN": "2003", "SCANS": "892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "892", "FORMULA": "C37H58N2", "INCHIAUX": "BFJLXZPQYDJPPT-DUXVFZSCSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0006-1900120000-d88b241db48d4d97a2f8"}, "peaks": [[55.05508, 194905.03125], [57.07077, 175815.53125], [59.04678, 22624.251953], [59.0485, 62245.355469], [59.051701, 598092.6875], [61.161831, 20530.283203], [67.051567, 19463.339844], [67.054962, 291125.90625], [69.067291, 24427.021484], [69.070618, 304655.71875], [70.06591, 178340.875], [71.086143, 199515.59375], [71.275513, 14805.139648], [77.039398, 23345.994141], [77.880402, 19522.148438], [79.054878, 172799.984375], [81.070442, 1256946.5], [82.07354, 38092.867188], [83.086067, 611810.4375], [83.09108, 20168.076172], [84.081551, 18526.521484], [85.101738, 100957.875], [89.077812, 17851.888672], [91.054626, 127737.609375], [92.548157, 68613.695312], [92.554718, 119733.515625], [93.07032, 413119.96875], [95.085953, 1642513.125], [95.090721, 24512.492188], [95.092278, 20931.498047], [96.089394, 31440.617188], [97.101547, 389824.78125], [97.107567, 14743.106445], [104.786819, 18727.783203], [105.070251, 153810.71875], [107.085747, 635425.4375], [107.091507, 18060.751953], [109.09362, 24655.226562], [109.101379, 1355852.75], [109.109093, 47345.671875], [110.105087, 32786.941406], [111.11702, 312618.875], [115.054367, 60024.273438], [115.367577, 19198.181641], [117.057411, 36561.679688], [117.069962, 416208.8125], [118.065323, 249303.53125], [119.085548, 132365.84375], [121.101227, 764560.25], [121.10791, 13886.006836], [123.107727, 29048.828125], [123.116867, 696972.125], [125.132507, 125748.625], [127.05439, 25802.873047], [132.080582, 299416.59375], [132.863449, 21754.054688], [133.100861, 166645.765625], [135.106308, 45720.492188], [135.116699, 1204647.75], [137.132309, 327846.59375], [139.12648, 22493.240234], [143.072845, 298932.59375], [144.030579, 24121.447266], [144.043716, 36480.789062], [144.050354, 45843.21875], [144.057083, 167019.40625], [144.061737, 135774.5625], [144.080597, 22898566.0], [144.09935, 109423.5625], [144.104202, 173357.546875], [144.110886, 57892.785156], [144.12442, 37694.195312], [145.065109, 110181.6875], [145.083725, 169665.390625], [145.10054, 44090.488281], [147.116653, 369866.4375], [148.120056, 31293.427734], [149.132278, 1194445.375], [149.144714, 34843.621094], [150.368668, 19628.455078], [151.147736, 242836.171875], [155.060211, 78577.898438], [158.096313, 55875.34375], [159.116745, 57013.785156], [161.106949, 270250.3125], [161.132339, 418588.75], [163.147812, 766019.0625], [165.16333, 122838.5], [173.133072, 27971.0625], [175.147644, 248117.640625], [177.163528, 354380.625], [179.179016, 122276.78125], [187.148499, 28181.449219], [189.163483, 289719.21875], [191.179077, 130615.109375], [193.19487, 210432.453125], [201.163498, 59141.933594], [203.179337, 337112.21875], [205.194931, 119620.21875], [207.209747, 135762.4375], [215.179688, 69448.726562], [217.194931, 247358.3125], [219.209869, 95963.390625], [221.225891, 31152.701172], [229.194305, 36143.429688], [231.211105, 89785.820312], [233.226242, 81446.828125], [243.21022, 83315.539062], [245.22551, 102283.679688], [247.241211, 95833.921875], [249.723999, 19753.455078], [257.226105, 51607.84375], [259.24118, 74679.757812], [261.257416, 196063.328125], [273.258972, 25184.484375], [275.273865, 104347.945312], [287.272888, 46268.992188], [289.288177, 75609.382812], [301.286713, 28857.148438], [315.304871, 23586.179688], [329.317963, 27879.404297], [369.350952, 262895.875], [370.353516, 54219.335938], [371.36554, 699500.8125], [388.393585, 75331.507812], [400.284851, 44320.246094], [400.392883, 7089625.0], [490.441742, 33970.175781], [514.438293, 125102.820312], [531.465881, 11205099.0], [531.631348, 80191.414062], [531.678833, 29403.152344]], "ms2_explained_intensity": 0.77}, {"metadata": {"COMPOUND_NAME": "Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.460000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427390", "EXTRACTSCAN": "2004", "SCANS": "893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "893", "FORMULA": "C33H59NO2", "INCHIAUX": "BHFAQOFLCFORHF-AXNHSKJXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0uea-5910040000-eb67bf4b88b09102ea5b"}, "peaks": [[53.039459, 10972.93457], [55.055099, 127801.984375], [55.824669, 44453.074219], [55.82885, 225149.6875], [57.068279, 7718.771484], [57.070709, 102182.601562], [59.692822, 6891.273926], [59.931759, 6052.968262], [65.039459, 5842.716309], [67.054977, 241343.78125], [68.050034, 13666.84375], [69.066887, 8099.356934], [69.07061, 235001.703125], [71.086273, 108621.429688], [77.038811, 10668.383789], [79.05481, 131681.828125], [79.41774, 7157.54834], [81.070473, 806802.875], [81.074623, 8489.474609], [81.075607, 10083.515625], [83.086121, 441020.53125], [83.090279, 4972.701172], [83.09124, 15764.229492], [85.101761, 64753.886719], [85.809807, 6658.79834], [86.060493, 86447.390625], [86.096947, 956284.5], [86.101402, 12593.422852], [91.054779, 36735.054688], [92.551086, 79246.5625], [93.070374, 279435.40625], [95.085968, 1270750.25], [95.090622, 21739.683594], [97.101547, 309319.40625], [99.117439, 8215.105469], [105.070297, 45793.414062], [107.078278, 14429.726562], [107.085777, 431190.03125], [109.101418, 988102.25], [111.109428, 9586.884766], [111.117104, 207654.078125], [111.12455, 16153.880859], [119.085663, 58857.5625], [121.10128, 569794.3125], [123.107689, 14466.773438], [123.110207, 10512.241211], [123.116859, 525135.4375], [123.126228, 9634.269531], [125.132553, 112124.890625], [125.613007, 13868.541016], [132.057297, 5130.304199], [132.065475, 240071.671875], [132.093842, 26033.763672], [132.101822, 1582446.5], [133.10112, 93534.257812], [135.108063, 16811.404297], [135.116714, 782402.3125], [137.121613, 9550.759766], [137.132263, 239181.640625], [139.148117, 22202.386719], [145.100967, 8150.165527], [147.116714, 162146.34375], [149.122345, 12909.608398], [149.132324, 915263.4375], [151.147995, 160782.234375], [161.132187, 119253.953125], [163.133545, 9772.691406], [163.136597, 7011.722656], [163.147873, 557884.625], [165.163483, 102851.101562], [175.147903, 110885.328125], [177.163513, 248982.265625], [177.179062, 11817.213867], [179.179092, 73805.007812], [189.163635, 214063.6875], [191.179184, 86762.210938], [193.194916, 117005.039062], [203.179184, 248242.921875], [205.195023, 106734.054688], [207.210266, 109031.546875], [217.194839, 150613.875], [217.213531, 9045.761719], [219.210342, 72483.117188], [221.226776, 33050.914062], [231.210648, 67956.859375], [233.226044, 38124.882812], [235.242111, 21653.904297], [245.225693, 85445.25], [247.241211, 54012.542969], [249.257812, 11369.270508], [257.2276, 10303.87793], [259.241364, 53787.515625], [261.257294, 126610.273438], [261.569977, 8926.835938], [264.1091, 9138.4375], [273.258911, 9865.229492], [275.272766, 84298.859375], [287.273224, 15778.748047], [289.288239, 51758.410156], [301.290405, 14507.34375], [315.306458, 20854.275391], [329.320587, 18853.660156], [371.366241, 546862.0625], [424.503876, 8521.458984], [456.457458, 40732.953125], [502.309174, 36569.367188], [502.463898, 3988304.0]], "ms2_explained_intensity": 0.7228}, {"metadata": {"COMPOUND_NAME": "Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.461000", "EXACTMASS": "501.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:3022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427391", "EXTRACTSCAN": "2005", "SCANS": "894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "894", "FORMULA": "C33H59NO2", "INCHIAUX": "BHFAQOFLCFORHF-AXNHSKJXSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0uei-5910040000-19e58eaf60cf817112ff"}, "peaks": [[53.37159, 7292.924805], [55.054989, 122666.5], [55.825951, 33744.738281], [55.82896, 251773.515625], [56.372929, 6602.10498], [57.070641, 84372.210938], [62.168362, 8212.141602], [63.143822, 7928.708496], [65.422729, 8138.978516], [67.054947, 198208.5], [69.066803, 12193.947266], [69.07061, 236899.46875], [70.988861, 8226.694336], [71.086243, 122233.734375], [79.054817, 132473.78125], [81.070442, 817590.375], [83.086067, 462417.28125], [83.091087, 17380.726562], [85.101753, 64073.128906], [85.469757, 9898.96582], [86.096931, 1751992.125], [86.174896, 8547.25], [88.765999, 7944.10791], [91.054642, 47286.089844], [92.552834, 59691.78125], [93.070312, 322994.6875], [95.049606, 15169.262695], [95.08593, 1306884.75], [97.095657, 17668.529297], [97.101547, 268041.5625], [103.017303, 8940.337891], [105.070068, 54303.6875], [106.386398, 9752.298828], [107.04277, 9728.099609], [107.078407, 17961.337891], [107.085777, 487879.8125], [109.101387, 1052093.75], [111.116982, 239271.484375], [114.807922, 8758.092773], [119.085663, 56704.375], [121.08831, 12146.422852], [121.092216, 16087.421875], [121.101219, 587850.75], [123.107674, 13415.272461], [123.116837, 530961.875], [123.126137, 14489.314453], [125.132439, 100471.640625], [125.613167, 13422.976562], [132.065369, 15556.094727], [132.094086, 42506.765625], [132.101776, 2508631.25], [132.122421, 13271.023438], [133.101212, 88094.585938], [135.116653, 822295.125], [137.121628, 13266.947266], [137.132294, 259338.65625], [139.147919, 18810.007812], [140.848373, 8292.542969], [147.116531, 166193.859375], [149.119965, 21994.119141], [149.123169, 17541.978516], [149.132294, 954941.6875], [151.147903, 171662.078125], [161.132339, 126926.421875], [163.127335, 14295.714844], [163.137268, 10624.429688], [163.147812, 619147.3125], [163.161652, 18406.632812], [165.163788, 136985.03125], [175.147995, 98325.265625], [175.74794, 8972.392578], [177.163422, 297060.78125], [177.179184, 12372.302734], [179.179001, 103887.21875], [189.16362, 208758.53125], [191.178986, 92829.882812], [193.194839, 115179.226562], [203.179108, 273129.84375], [205.194916, 109965.40625], [207.210281, 103391.335938], [207.648026, 9188.81543], [217.194565, 182480.234375], [217.214066, 12052.386719], [219.210312, 84901.5625], [221.226822, 45702.246094], [231.210556, 76376.179688], [233.225967, 24068.302734], [235.242905, 28241.255859], [245.22641, 81245.640625], [247.241608, 62688.46875], [249.256149, 26400.322266], [259.241699, 54328.496094], [261.256927, 120038.046875], [273.257446, 11363.594727], [275.27359, 93673.007812], [287.272919, 22655.769531], [289.288483, 40625.984375], [301.288269, 24318.957031], [315.304199, 21729.492188], [349.811798, 10543.25], [371.366028, 678780.5], [456.454865, 27724.523438], [465.121429, 9339.755859], [502.460724, 4826728.0]], "ms2_explained_intensity": 0.7328}, {"metadata": {"COMPOUND_NAME": "Histamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.446000", "EXACTMASS": "481.44", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55N3/c1-22(2)7-6-8-23(3)28-11-12-29-27-10-9-24-19-25(34-18-15-26-20-33-21-35-26)13-16-31(24,4)30(27)14-17-32(28,29)5/h20-25,27-30,34H,6-19H2,1-5H3,(H,33,35)/t23-,24?,25?,27+,28-,29+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427392", "EXTRACTSCAN": "2006", "SCANS": "895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "895", "FORMULA": "C32H55N3", "INCHIAUX": "LGHNPRPASUMGHW-KVXNQRQISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001i-4300900000-42d6bab9488b03e548bf"}, "peaks": [[53.600842, 451088.65625], [53.6022, 1785955.125], [53.60508, 14710467.0], [54.546719, 144838.65625], [55.055161, 1293821.625], [57.070751, 933302.75], [59.593071, 150625.140625], [67.055023, 2368225.75], [68.050003, 860564.25], [69.07061, 2473982.25], [71.086197, 1147439.375], [79.054932, 1210606.75], [81.070457, 8091706.0], [81.074142, 124184.125], [83.060951, 12412591.0], [83.086082, 5310973.5], [85.101509, 312583.71875], [88.145073, 152002.359375], [90.026161, 189063.78125], [91.054619, 598141.625], [92.549133, 765485.75], [92.555367, 388093.90625], [93.070267, 3169576.25], [95.060799, 63984400.0], [95.079773, 402341.65625], [95.085907, 12752325.0], [95.09063, 328764.40625], [97.101532, 2130016.5], [105.070107, 630643.0625], [107.08577, 4934999.0], [109.101379, 9409950.0], [109.109016, 202228.703125], [110.071533, 747026.75], [111.117012, 996914.9375], [112.087128, 78077984.0], [112.103256, 489768.21875], [119.085777, 960763.4375], [120.608513, 546983.25], [121.101288, 4805230.5], [123.116913, 3752262.5], [125.13298, 251763.671875], [125.395607, 189715.359375], [133.101242, 840417.6875], [135.11676, 5767319.0], [137.132248, 1268000.5], [147.116272, 1361866.375], [149.13237, 5159372.5], [151.148483, 698720.0], [161.132278, 1360460.875], [163.147888, 3855672.0], [165.163681, 391291.75], [169.749573, 174895.78125], [175.148499, 829262.875], [177.163742, 1300236.5], [177.177139, 202182.40625], [189.163651, 1120837.375], [191.178848, 239802.203125], [193.195587, 496103.28125], [203.178589, 1224703.875], [205.195175, 431058.9375], [207.210358, 405778.03125], [214.317001, 177067.53125], [217.195099, 837544.625], [219.210083, 326317.90625], [221.225006, 237914.015625], [231.21109, 260981.6875], [247.240997, 259268.875], [261.257812, 616167.125], [275.272217, 243810.84375], [321.576385, 194617.6875], [369.34613, 204928.21875], [371.365845, 1025794.625], [400.391724, 2966529.75], [445.905365, 226785.03125], [480.430359, 387952.34375], [482.217773, 356213.71875], [482.300964, 1927543.75], [482.333649, 1537911.0], [482.445709, 284287808.0], [482.561066, 1625028.5], [482.590698, 1777401.25]], "ms2_explained_intensity": 0.4384}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.424000", "EXACTMASS": "501.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h20-29,34H,6-19H2,1-5H3,(H,35,36)/t21-,22?,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427393", "EXTRACTSCAN": "2007", "SCANS": "896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "896", "FORMULA": "C32H55NO3", "INCHIAUX": "DIFKNOPVNMPJAJ-ABPXDCQZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0udi-5910080000-90db46d9124b806e0ad0"}, "peaks": [[50.138008, 7545.158203], [53.039589, 8922.719727], [53.53994, 7548.578125], [55.055069, 139832.84375], [55.82188, 62381.371094], [55.824909, 493075.125], [57.070728, 126426.375], [58.065842, 11946.583008], [60.5746, 7479.703613], [67.051567, 15348.30957], [67.054962, 243073.125], [68.050201, 216393.390625], [69.066811, 12910.331055], [69.07061, 332065.34375], [71.086273, 108613.054688], [79.054863, 129617.757812], [81.070457, 866614.25], [81.074181, 11404.710938], [81.075752, 9585.239258], [83.086113, 519900.9375], [83.091179, 22493.798828], [84.044403, 9823.129883], [85.101936, 56792.226562], [85.106163, 9636.029297], [86.06057, 1299385.75], [91.054543, 57549.351562], [92.549957, 64550.570312], [92.556252, 20448.931641], [93.070351, 311498.40625], [95.08596, 1245210.625], [95.090668, 23661.273438], [97.095596, 19352.0625], [97.101547, 275218.34375], [105.070129, 112319.664062], [107.085777, 508455.1875], [107.093384, 12506.339844], [109.10144, 957074.5], [111.117027, 155310.40625], [114.055313, 67263.414062], [119.085808, 60264.789062], [121.092178, 14711.467773], [121.101257, 595199.4375], [121.110283, 8331.092773], [122.096367, 35692.09375], [123.116852, 485313.71875], [125.132713, 78248.867188], [125.603363, 23213.125], [130.050079, 51663.21875], [131.085876, 10972.075195], [132.045654, 18869.8125], [132.065445, 3606412.0], [132.086182, 25132.023438], [133.101059, 103297.59375], [135.116684, 740835.5625], [137.132278, 181757.203125], [139.148285, 11302.787109], [147.116531, 183657.890625], [149.132339, 794966.125], [151.147995, 130303.34375], [159.11647, 19142.509766], [161.132278, 159009.734375], [163.137878, 13228.166992], [163.147873, 512687.25], [163.161926, 14836.31543], [165.163605, 103972.09375], [173.131149, 15117.894531], [175.14769, 118088.109375], [177.163406, 198546.1875], [179.17894, 63840.582031], [187.147766, 16913.455078], [189.163712, 185572.1875], [189.179962, 5780.557617], [191.179062, 70047.070312], [193.194931, 88631.40625], [201.162827, 10950.395508], [203.179153, 236013.46875], [205.194504, 78367.15625], [207.210281, 80436.96875], [215.178604, 12237.702148], [217.194687, 154439.03125], [219.210022, 48567.980469], [221.226425, 15169.786133], [231.210495, 59718.6875], [233.226639, 10356.866211], [235.242035, 11486.962891], [243.210052, 14301.373047], [245.226105, 64829.621094], [247.242111, 53087.792969], [249.257126, 9356.841797], [249.282028, 9364.208008], [255.210983, 13448.762695], [257.225952, 14579.116211], [259.241302, 42991.140625], [261.257294, 120025.773438], [275.272156, 61468.324219], [283.241425, 23222.216797], [289.288757, 21172.316406], [290.727051, 9627.327148], [297.832397, 9358.50293], [298.562866, 8797.551758], [299.52005, 8478.19043], [315.304474, 26981.826172], [371.366058, 303830.90625], [381.348694, 44982.105469], [415.579163, 11546.577148], [442.939728, 11189.668945], [456.418976, 34639.609375], [502.424408, 9509495.0], [502.577728, 56254.257812], [503.42926, 10593.238281]], "ms2_explained_intensity": 0.5884}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "502.424000", "EXACTMASS": "501.418", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H55NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h20-29,34H,6-19H2,1-5H3,(H,35,36)/t21-,22?,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427394", "EXTRACTSCAN": "2008", "SCANS": "897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "897", "FORMULA": "C32H55NO3", "INCHIAUX": "DIFKNOPVNMPJAJ-ABPXDCQZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0ue9-5910050000-d17e1cabb0cbed5680b3"}, "peaks": [[55.055099, 32268.636719], [55.820122, 4925.634766], [55.82201, 15758.62207], [55.82505, 83054.40625], [55.82893, 15275.107422], [57.07074, 29684.111328], [57.606781, 2170.855713], [64.602562, 2062.730469], [67.05497, 65470.472656], [68.05014, 34968.195312], [69.070648, 59872.617188], [69.074043, 1373.35437], [71.086227, 29721.646484], [79.054893, 31492.578125], [80.050041, 2353.848877], [81.07048, 247268.78125], [82.073807, 9094.515625], [83.086113, 124169.632812], [83.091171, 3748.246826], [84.045013, 2529.928223], [85.101646, 16854.539062], [86.060577, 214041.484375], [86.068336, 3146.559082], [86.096962, 84620.804688], [91.050133, 2690.782959], [91.054527, 14068.899414], [92.546944, 2824.654297], [92.553131, 22348.523438], [93.070358, 82017.070312], [95.049454, 3923.450928], [95.085968, 324495.8125], [96.08931, 2960.31665], [97.10157, 70794.984375], [105.070183, 24156.591797], [106.121719, 2098.377441], [107.085823, 117950.382812], [107.093437, 2489.636719], [109.093681, 4134.709961], [109.101418, 255875.5], [110.104362, 2727.500732], [111.117111, 45407.171875], [114.05542, 12507.394531], [119.085632, 21407.207031], [120.080933, 3176.953613], [121.101257, 143491.1875], [121.110382, 3090.855469], [123.055557, 3474.445068], [123.107773, 3643.772461], [123.116852, 118459.65625], [125.132317, 19497.361328], [125.603897, 4804.017578], [130.049835, 13667.384766], [131.085327, 5920.530273], [132.044754, 3447.756592], [132.06546, 623636.0], [132.094009, 2449.119629], [132.101776, 130277.382812], [133.068695, 7427.01123], [133.10112, 27128.257812], [134.104843, 2676.276367], [135.116699, 201264.0625], [136.1203, 2829.439941], [137.132446, 59468.535156], [138.06604, 3113.685547], [143.085175, 2976.711426], [145.100739, 5893.988281], [146.096313, 4432.086426], [147.116714, 41646.867188], [148.119644, 4259.100586], [149.132385, 218241.515625], [150.135193, 4282.656738], [151.14801, 29739.273438], [157.100769, 9535.013672], [159.116806, 8598.085938], [161.132202, 29963.910156], [162.136536, 3633.563477], [163.147934, 131486.03125], [163.157852, 2816.859375], [163.16185, 4684.959961], [165.163834, 22232.134766], [171.116714, 4236.781738], [174.127747, 3647.631104], [175.148071, 26220.802734], [177.163681, 54097.398438], [179.179123, 18361.494141], [189.163788, 48559.09375], [191.179138, 19723.09375], [193.194931, 23771.408203], [202.096817, 6933.635742], [203.160324, 2664.012451], [203.179291, 64784.238281], [205.194641, 16779.871094], [207.21106, 21433.570312], [211.687988, 2435.699219], [216.112198, 5317.236816], [217.194778, 39758.65625], [219.210724, 16619.791016], [221.225342, 5923.817871], [228.111954, 6054.979492], [231.210541, 12786.31543], [233.225723, 6880.73877], [235.240921, 4837.762207], [243.210968, 3526.093994], [245.225967, 15221.305664], [247.24115, 13473.009766], [253.193756, 3417.399414], [259.242279, 11722.731445], [261.257111, 24778.4375], [273.256195, 4027.275391], [275.272583, 16167.848633], [287.272064, 4724.354004], [289.286957, 10540.500977], [296.174408, 4974.975586], [301.287628, 4197.950195], [315.302094, 4087.272949], [325.287994, 4094.098389], [365.319275, 6289.854492], [367.329651, 4070.627686], [369.350769, 3581.773682], [370.353455, 6458.087402], [371.365479, 107187.828125], [380.329285, 10070.87793], [456.412476, 3753.064209], [502.420898, 1503772.25], [502.574493, 17490.601562], [502.61322, 9075.90918], [502.660522, 3749.875977], [503.435577, 3058.127441]], "ms2_explained_intensity": 0.6809}, {"metadata": {"COMPOUND_NAME": "Taurine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "513.408000", "EXACTMASS": "495.375", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H53NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30H,6-19H2,1-5H3,(H,31,32,33)/t21-,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427395", "EXTRACTSCAN": "2009", "SCANS": "898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "898", "FORMULA": "C29H53NO3S", "INCHIAUX": "BUSVYYKECRDCDP-LCAPWBFGSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0002-3910600000-a491ad8ccc6ea463829b"}, "peaks": [[55.054852, 2715.382324], [55.153351, 11046.006836], [57.070641, 3044.063721], [59.20977, 1700.333618], [59.77457, 1581.246582], [66.379883, 2425.647949], [67.05484, 5187.541016], [69.070396, 4325.735352], [71.086159, 4177.835449], [71.166817, 1678.16748], [79.05471, 3349.89917], [81.07045, 22002.275391], [83.086243, 10137.591797], [92.552567, 8310.024414], [93.07029, 6384.214844], [95.08593, 28811.144531], [97.101608, 10531.063477], [105.070358, 2362.676025], [107.085762, 14053.306641], [108.011574, 3688.030273], [109.101402, 27292.771484], [111.116867, 5928.334473], [111.859711, 1939.077515], [121.101219, 14270.367188], [123.116867, 15498.536133], [125.132607, 3054.297607], [126.021927, 114634.421875], [129.850204, 2244.607666], [133.10112, 2871.40918], [134.834915, 1659.339355], [135.116745, 24006.34375], [137.132217, 8017.336914], [147.116577, 4341.366211], [149.132339, 24605.224609], [151.147995, 5825.300781], [161.132187, 2724.766357], [163.147949, 14692.103516], [165.16394, 3292.567627], [177.1633, 7371.819336], [177.895676, 1838.839111], [179.17926, 2614.70166], [189.163696, 5373.166016], [191.180115, 2701.344727], [193.195496, 3181.810547], [203.17923, 9648.916016], [205.194397, 2455.162354], [207.210953, 3756.854004], [216.077942, 1942.741821], [217.19487, 5963.610352], [231.209747, 2803.532959], [245.226517, 2143.114502], [261.256897, 3556.810303], [275.274078, 2679.922852], [283.385529, 2159.904297], [371.367096, 16014.825195], [382.355286, 4357.577637], [496.380646, 229221.4375], [496.438904, 2862.69458]], "ms2_explained_intensity": 0.9387}, {"metadata": {"COMPOUND_NAME": "5-hydroxytryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "591.450000", "EXACTMASS": "590.445", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H58N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h10,14,21-24,26-27,29,31-33,35,39-41H,6-9,11-13,15-20H2,1-5H3,(H,42,43)/t24-,26?,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427396", "EXTRACTSCAN": "2010", "SCANS": "899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "899", "FORMULA": "C38H58N2O3", "INCHIAUX": "JDWURNVAXILJOS-MXKOYQACSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0udm-3950030000-6f4eaaeccaaca7a4c08d"}, "peaks": [[53.49852, 1867.307251], [55.055019, 12545.993164], [57.070431, 7745.666992], [61.297699, 2036.808105], [65.716507, 23593.283203], [67.055061, 23225.255859], [69.070633, 22418.869141], [71.085861, 9436.267578], [74.0242, 3453.579834], [77.319321, 2020.032593], [79.054878, 13605.026367], [81.070473, 74591.164062], [83.086052, 33674.078125], [85.101486, 3873.459473], [86.410103, 2114.504639], [91.054512, 5964.167969], [92.550293, 20785.246094], [93.065514, 2277.298584], [93.070374, 31105.572266], [95.079788, 3841.275391], [95.085953, 105791.414062], [97.101486, 21104.154297], [103.053726, 2564.532959], [105.069862, 8412.4375], [107.079323, 3248.080811], [107.085823, 40864.023438], [109.101433, 90881.148438], [111.117073, 16719.388672], [114.05471, 2637.512695], [114.355103, 2297.596436], [115.05423, 4339.07959], [119.085533, 6023.018555], [120.08062, 5603.366211], [121.101196, 49904.117188], [123.116837, 38508.972656], [125.132103, 8135.291504], [130.064957, 3494.920166], [131.048752, 2885.639648], [132.080307, 6802.04834], [133.100861, 8353.171875], [134.059937, 57716.398438], [135.116714, 67654.96875], [137.132309, 22790.501953], [146.059433, 4653.903809], [147.116867, 16093.931641], [148.063278, 5210.391602], [148.075485, 190655.828125], [148.084763, 3314.980469], [148.087692, 4622.630859], [149.132309, 69634.773438], [151.147873, 10083.845703], [158.059937, 15628.603516], [159.067825, 4579.552246], [160.038376, 3978.110352], [160.075378, 55067.972656], [161.132248, 18567.865234], [162.054626, 245647.953125], [163.147659, 38567.410156], [165.163666, 9855.100586], [175.086166, 17245.150391], [175.14801, 10807.491211], [176.069305, 2704.693115], [177.163315, 13419.234375], [179.178406, 6101.625], [186.054367, 23000.226562], [189.163635, 11956.8125], [191.179764, 8147.409668], [193.194717, 11542.675781], [197.186569, 2213.859131], [203.179138, 17924.169922], [204.065186, 589666.9375], [205.194824, 8030.57959], [207.210266, 4088.782959], [217.194702, 12620.606445], [219.209641, 4307.686523], [221.09166, 107767.875], [221.225876, 3608.931396], [229.195389, 3345.061523], [231.210571, 6530.32373], [233.226028, 5755.291992], [235.241104, 3155.914307], [245.225388, 4911.219238], [247.241318, 4371.824707], [259.242981, 5170.161621], [261.257568, 10973.672852], [275.273529, 8704.433594], [289.2883, 2786.280029], [365.392792, 2660.347412], [369.349945, 17788.585938], [371.365967, 40484.695312], [388.393951, 5881.652344], [444.382782, 66518.984375], [469.740326, 2813.501465], [574.424011, 4922.034668], [591.450684, 424050.15625]], "ms2_explained_intensity": 0.8183}, {"metadata": {"COMPOUND_NAME": "5-hydroxytryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "591.451000", "EXACTMASS": "590.445", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H58N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h10,14,21-24,26-27,29,31-33,35,39-41H,6-9,11-13,15-20H2,1-5H3,(H,42,43)/t24-,26?,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427397", "EXTRACTSCAN": "2011", "SCANS": "900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "900", "FORMULA": "C38H58N2O3", "INCHIAUX": "JDWURNVAXILJOS-MXKOYQACSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0udm-2950020000-98042bbb8f4863e64be0"}, "peaks": [[55.05508, 24024.298828], [57.070702, 16675.455078], [57.084888, 2269.215088], [65.712891, 5474.857422], [65.716637, 51015.71875], [66.790977, 2493.013184], [67.054947, 48799.414062], [69.070633, 45977.910156], [71.086258, 28145.070312], [74.024353, 13367.553711], [78.687424, 2331.457031], [79.054749, 29844.769531], [80.039093, 2185.207275], [81.070473, 172514.109375], [82.07373, 4760.191406], [83.086067, 79709.132812], [83.430099, 2411.561035], [85.101562, 8955.578125], [91.054832, 13211.30957], [92.512619, 2576.708252], [92.551308, 17703.162109], [93.070297, 60042.449219], [94.895447, 2842.236816], [95.08593, 240120.890625], [95.091133, 3453.583008], [97.095863, 3598.062256], [97.101562, 52199.6875], [102.867943, 2975.497803], [103.054337, 4857.295898], [105.070343, 17991.087891], [106.065193, 5516.222656], [107.085777, 81886.5625], [109.10141, 183893.234375], [109.106781, 2339.179443], [109.1092, 5921.262695], [111.116959, 34592.761719], [113.697304, 2792.599365], [115.054291, 6591.394043], [117.05748, 4131.77832], [119.085587, 11736.783203], [120.080566, 9046.083984], [121.092361, 4007.445801], [121.101227, 125500.539062], [123.116867, 97378.179688], [125.132477, 18234.308594], [130.065414, 4755.269531], [130.266937, 2522.162598], [131.049454, 6219.158691], [132.08075, 14023.5], [133.052032, 7629.676758], [133.100861, 20510.265625], [134.059906, 118378.890625], [134.06781, 2774.573975], [134.07016, 5010.528809], [135.116699, 160143.6875], [136.120056, 4273.594238], [137.132294, 45057.578125], [139.147919, 3748.277832], [146.059845, 11962.777344], [147.116592, 38316.0625], [148.075455, 530384.625], [148.119308, 6436.65625], [149.132324, 171530.71875], [149.144592, 4830.702148], [151.148056, 31978.070312], [158.059982, 39261.179688], [159.068039, 14026.537109], [160.039139, 6143.782715], [160.075439, 121047.609375], [160.08902, 3622.806885], [160.119095, 2932.109375], [161.132462, 32798.992188], [162.054688, 506173.84375], [162.134995, 4764.263672], [163.147888, 105000.023438], [165.163315, 23625.779297], [175.086578, 31316.890625], [175.14801, 25246.197266], [176.070297, 5165.773438], [177.163467, 44151.933594], [179.179459, 18512.582031], [186.054794, 49435.203125], [189.163666, 40383.1875], [191.17955, 18437.572266], [193.194656, 24564.765625], [203.179092, 49518.929688], [204.025284, 9485.507812], [204.065216, 1276550.125], [205.068222, 8420.170898], [205.194839, 17435.261719], [206.070251, 3039.342529], [207.21048, 15061.345703], [217.194824, 29877.810547], [219.210129, 14126.439453], [221.09169, 200331.671875], [221.226028, 6143.763672], [231.210175, 14008.537109], [233.225861, 5697.753418], [243.2117, 6984.930664], [245.22612, 16347.410156], [247.241348, 10231.878906], [257.226593, 4096.561523], [259.241852, 13181.469727], [261.256653, 25575.886719], [275.271454, 15000.554688], [287.273956, 6295.646484], [289.288055, 7642.394531], [294.203308, 2790.560059], [315.305328, 5371.984375], [369.350647, 14565.152344], [370.354797, 13759.313477], [371.365814, 108553.140625], [383.065308, 2965.797607], [388.392761, 17707.738281], [392.16214, 2609.494141], [444.319458, 5834.078125], [444.382416, 161635.625], [545.446411, 10507.591797], [574.420959, 14282.417969], [591.450623, 933126.75]], "ms2_explained_intensity": 0.8171}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.450000", "EXACTMASS": "507.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-10,12-13,24-25,27-28,30-33,36-37H,6-8,11,14-23H2,1-5H3/t25-,27?,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427398", "EXTRACTSCAN": "2012", "SCANS": "901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "901", "FORMULA": "C35H57NO", "INCHIAUX": "ZXXNRTBFBVQOBA-XWUVXGAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2900150000-a53cf0d30f381a8529d3"}, "peaks": [[53.039501, 9949.932617], [54.493229, 128358.882812], [55.055038, 83320.476562], [56.49131, 54650.308594], [56.4944, 421370.59375], [56.961891, 7108.424805], [57.070641, 61319.066406], [67.054939, 148633.96875], [69.070587, 180033.90625], [71.086121, 75231.289062], [72.168083, 7934.905273], [79.054779, 155957.53125], [79.764763, 8425.446289], [81.070427, 596387.5], [81.074211, 6471.025879], [82.065376, 9384.508789], [83.086014, 213092.546875], [85.101646, 22604.611328], [91.054642, 156496.109375], [91.059776, 7472.18457], [92.551193, 70063.835938], [93.070267, 345762.9375], [95.049553, 26227.730469], [95.085907, 702619.125], [95.09053, 14074.056641], [96.088966, 10310.543945], [97.101433, 136118.765625], [97.871391, 8318.751953], [103.054604, 50811.0625], [105.055763, 21681.337891], [105.070107, 3944926.0], [105.084587, 20996.978516], [106.073334, 21116.089844], [107.078239, 15898.384766], [107.085716, 361711.84375], [107.091187, 8849.572266], [107.315826, 9757.347656], [109.093674, 10932.836914], [109.101357, 494028.375], [109.109016, 14562.152344], [111.117188, 68798.554688], [117.070221, 18914.28125], [119.085617, 329372.625], [120.080803, 288823.96875], [121.101227, 274566.75], [122.09642, 1318258.125], [123.099571, 10022.067383], [123.116859, 213695.71875], [125.132561, 23037.3125], [127.10984, 18355.542969], [131.085358, 82799.570312], [133.100998, 327887.4375], [133.111176, 14633.905273], [134.0961, 32379.197266], [135.116638, 700736.0], [137.132507, 75035.585938], [143.085373, 27334.300781], [144.092697, 11951.583008], [145.100952, 135551.875], [147.107315, 10464.860352], [147.116592, 412615.28125], [147.128647, 15922.464844], [149.132233, 291293.96875], [150.975021, 10537.975586], [151.14798, 55790.316406], [157.674225, 9020.091797], [159.116669, 169819.921875], [160.101929, 34197.292969], [160.111771, 1862659.75], [161.120987, 11125.936523], [161.132141, 762875.625], [163.147858, 116946.492188], [165.163925, 30614.423828], [173.13237, 81759.945312], [174.127655, 35030.601562], [175.147964, 235220.6875], [177.163391, 53379.746094], [179.17926, 27114.460938], [183.700089, 9860.913086], [187.147827, 97489.515625], [188.14238, 11837.761719], [189.163132, 100440.554688], [191.17926, 26170.21875], [193.193985, 43287.960938], [199.147461, 13908.285156], [201.163345, 105156.53125], [202.159225, 34258.039062], [203.178741, 114583.25], [205.194443, 45695.054688], [207.211029, 31932.476562], [215.179108, 154610.15625], [217.19455, 67448.757812], [219.210205, 64588.683594], [221.225266, 13078.374023], [229.194855, 62245.742188], [231.210434, 13847.071289], [233.225769, 53681.175781], [243.210236, 73262.734375], [245.227142, 17122.316406], [247.242172, 34311.609375], [255.209839, 20710.640625], [257.224976, 54581.246094], [259.24118, 56888.335938], [261.256897, 14686.402344], [273.257263, 44098.351562], [287.272491, 58276.078125], [299.273499, 14706.912109], [313.2883, 18683.902344], [327.304108, 33086.601562], [368.33786, 10090.9375], [369.350159, 282667.5], [490.439453, 2552111.5], [506.625153, 10537.671875], [508.294281, 52277.929688], [508.450134, 7816181.0]], "ms2_explained_intensity": 0.6775}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.450000", "EXACTMASS": "507.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-10,12-13,24-25,27-28,30-33,36-37H,6-8,11,14-23H2,1-5H3/t25-,27?,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427399", "EXTRACTSCAN": "2013", "SCANS": "902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "902", "FORMULA": "C35H57NO", "INCHIAUX": "ZXXNRTBFBVQOBA-XWUVXGAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2900050000-3a873bec1756c8889f6f"}, "peaks": [[51.624859, 5877.34375], [51.814411, 5484.32959], [55.055069, 47328.621094], [56.447681, 5309.950684], [56.48978, 9686.864258], [56.491299, 31894.099609], [56.4944, 271050.875], [57.07077, 33823.367188], [63.201542, 5931.62793], [67.054993, 85340.460938], [69.070633, 116308.5625], [71.086403, 37720.246094], [76.587013, 6347.766113], [77.039238, 11644.772461], [79.054733, 95019.414062], [81.070427, 274099.90625], [83.080933, 6251.641602], [83.086037, 147106.453125], [85.101791, 16152.989258], [91.054611, 72483.875], [92.551117, 48192.707031], [93.07029, 175946.71875], [93.59494, 6803.52832], [95.049477, 23175.556641], [95.085922, 418494.8125], [95.090813, 7694.259766], [96.089058, 12903.598633], [97.101547, 95027.007812], [103.054428, 26003.65625], [105.070137, 3187632.5], [105.084541, 20489.238281], [106.073433, 70459.351562], [106.951714, 6967.05957], [107.078087, 6596.842285], [107.085747, 234487.484375], [109.093658, 8567.780273], [109.101357, 286350.90625], [109.108963, 8712.966797], [109.934799, 6961.171875], [110.104683, 7159.858887], [111.11705, 50078.125], [117.069923, 15213.382812], [117.584297, 6852.65918], [119.085587, 176573.140625], [119.093529, 13288.958008], [120.080879, 28748.761719], [120.088287, 6597.454102], [121.101173, 191702.34375], [121.110321, 6221.696289], [122.096443, 1839408.875], [122.114632, 9951.325195], [123.099777, 35215.71875], [123.116791, 118604.265625], [125.132584, 22385.265625], [127.109932, 11947.485352], [131.085648, 48402.992188], [132.089066, 13315.268555], [133.101044, 226211.640625], [133.111176, 10365.493164], [133.84993, 7599.318848], [134.096252, 23248.265625], [134.105103, 12087.532227], [135.106293, 11359.665039], [135.116653, 356429.34375], [137.132202, 34760.554688], [145.10112, 97490.765625], [146.105042, 11716.144531], [147.116608, 264462.28125], [147.128601, 8249.638672], [148.119995, 9563.474609], [149.132385, 172847.4375], [151.147797, 26195.546875], [159.116623, 153232.375], [160.121323, 36064.164062], [161.119003, 16505.0], [161.132324, 396204.0], [162.135361, 9631.783203], [163.148041, 73812.757812], [165.163849, 17647.773438], [173.132431, 58864.777344], [174.135086, 9868.847656], [175.148041, 128416.859375], [177.163544, 29728.880859], [179.179276, 17253.765625], [180.82991, 6562.123535], [187.147766, 72923.148438], [188.152298, 12232.24707], [189.163834, 98007.023438], [191.179779, 23482.414062], [193.195129, 23049.640625], [201.163742, 96560.265625], [202.166519, 8302.481445], [203.179245, 78056.929688], [205.194534, 27028.9375], [207.210938, 13653.830078], [214.16716, 18374.751953], [215.179016, 163970.34375], [217.195068, 55774.964844], [219.210098, 31922.566406], [229.194183, 45328.898438], [231.211853, 8077.260254], [233.226807, 32658.355469], [243.210938, 54485.015625], [245.225937, 17100.210938], [247.241211, 23522.894531], [255.209518, 13716.990234], [257.226501, 41299.628906], [258.22699, 8675.004883], [259.241486, 29924.576172], [261.256378, 9946.112305], [273.257477, 20149.03125], [287.273438, 26893.498047], [313.286804, 16010.571289], [367.333527, 11430.697266], [368.33783, 61222.410156], [369.347961, 224125.4375], [386.349762, 12926.292969], [387.353668, 29276.533203], [488.171295, 8625.960938], [490.441223, 77022.820312], [508.29126, 32857.886719], [508.450165, 5106617.5], [508.570953, 27341.048828], [508.606415, 34162.59375]], "ms2_explained_intensity": 0.6291}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.450000", "EXACTMASS": "507.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-10,12-13,24-25,27-28,30-33,36-37H,6-8,11,14-23H2,1-5H3/t25-,27?,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:1966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427400", "EXTRACTSCAN": "2014", "SCANS": "903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "903", "FORMULA": "C35H57NO", "INCHIAUX": "ZXXNRTBFBVQOBA-XWUVXGAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0a4i-2900150000-96596789d6c377903996"}, "peaks": [[54.493198, 73942.382812], [55.05505, 46601.917969], [56.193161, 4831.794922], [56.491299, 33249.808594], [56.494381, 270938.59375], [57.070679, 43747.964844], [67.052078, 6972.691406], [67.05497, 80090.351562], [69.07058, 101889.242188], [70.085373, 4830.456543], [71.086227, 45376.589844], [73.617241, 5040.11377], [77.039238, 8120.720215], [79.054871, 95021.1875], [81.065628, 11284.233398], [81.070442, 288520.8125], [83.081467, 8818.509766], [83.086067, 129726.664062], [85.101608, 18865.474609], [89.039558, 5400.538574], [91.05455, 82464.1875], [92.549713, 22912.974609], [92.556091, 10882.695312], [93.064491, 9217.762695], [93.07032, 183852.5], [95.049347, 23906.767578], [95.061371, 7241.660645], [95.085922, 408121.96875], [95.091087, 7192.155273], [97.101532, 100788.828125], [97.107399, 3464.772949], [103.054222, 26427.128906], [105.046257, 6703.652344], [105.070129, 2504986.5], [105.075867, 38539.574219], [105.084396, 17644.992188], [106.073334, 22068.326172], [107.078293, 9397.051758], [107.085709, 224177.96875], [107.091202, 2978.056641], [109.064842, 8235.154297], [109.093681, 7243.693848], [109.101387, 300300.0], [109.107231, 5886.590332], [109.108994, 11024.523438], [111.117073, 50586.46875], [117.069939, 22684.740234], [119.076897, 7892.062988], [119.085579, 201292.984375], [120.080872, 106478.546875], [121.064842, 11538.958008], [121.101227, 194015.59375], [121.108353, 4170.992188], [122.09642, 994083.5625], [123.099907, 16235.25], [123.116821, 141157.484375], [125.132492, 14899.779297], [127.109993, 10356.829102], [131.085419, 43739.605469], [133.100983, 203033.421875], [134.096085, 23350.921875], [135.116669, 356031.15625], [135.124664, 5288.652832], [135.127579, 5482.62207], [137.132111, 39937.148438], [143.084595, 6290.977539], [145.100845, 75715.117188], [147.104309, 8918.466797], [147.116562, 263894.75], [147.128555, 10353.083984], [149.11998, 5798.819824], [149.132278, 182624.53125], [150.091309, 10884.03125], [151.147568, 27268.453125], [159.116562, 103667.039062], [160.111755, 727531.8125], [161.132156, 383418.28125], [163.147797, 95807.265625], [165.163681, 20598.318359], [173.132294, 48136.289062], [174.127655, 11866.375], [175.133545, 11313.515625], [175.147873, 137816.359375], [177.162766, 31426.484375], [179.17923, 13923.275391], [187.147659, 63012.316406], [189.1633, 72493.710938], [191.178909, 15485.533203], [193.19519, 17377.892578], [201.163513, 79197.976562], [202.159042, 11339.134766], [203.179184, 53562.9375], [205.195663, 28971.402344], [207.210953, 20655.814453], [215.179352, 89293.210938], [217.194931, 57293.125], [219.20993, 37075.296875], [229.194702, 42216.089844], [231.211655, 10197.958984], [233.225525, 32858.511719], [243.209763, 45992.613281], [244.04599, 6708.504883], [245.225571, 15272.660156], [247.241547, 25070.933594], [257.225647, 36005.339844], [259.241547, 31557.425781], [261.256104, 9671.682617], [273.256775, 16114.317383], [285.257141, 7082.176758], [287.273224, 20595.640625], [299.272186, 7589.548828], [313.287048, 9094.852539], [315.299652, 6580.5], [327.303528, 13066.097656], [368.337158, 16918.244141], [369.350586, 145217.34375], [384.36377, 6743.875488], [400.356384, 7825.958008], [490.439514, 1453373.5], [508.450195, 4995876.0], [508.50946, 68300.703125], [508.570435, 32666.265625], [508.605682, 31996.300781], [508.741669, 7433.354004]], "ms2_explained_intensity": 0.6525}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.451000", "EXACTMASS": "507.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-10,12-13,24-25,27-28,30-33,36-37H,6-8,11,14-23H2,1-5H3/t25-,27?,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427401", "EXTRACTSCAN": "2015", "SCANS": "904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "904", "FORMULA": "C35H57NO", "INCHIAUX": "ZXXNRTBFBVQOBA-XWUVXGAISA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0ab9-3900070000-77d70460bc5502a91834"}, "peaks": [[53.039391, 50428.570312], [53.679298, 30568.5], [54.263969, 34112.003906], [55.055069, 555428.875], [56.489849, 66537.320312], [56.49131, 320892.84375], [56.494419, 2536322.75], [57.07077, 433757.75], [57.796181, 30493.507812], [57.973591, 35074.480469], [61.000992, 30285.539062], [61.284512, 34442.742188], [67.051537, 77968.382812], [67.054932, 1146920.25], [67.140663, 38035.925781], [69.066803, 55754.03125], [69.070587, 1013923.625], [71.086212, 423552.75], [75.896729, 38717.480469], [77.039253, 80103.554688], [79.054749, 478329.3125], [81.070442, 3571411.0], [81.074203, 56025.167969], [83.086067, 2060076.75], [83.091133, 71045.070312], [85.101646, 141886.9375], [91.054642, 550540.6875], [92.550903, 200587.25], [93.070297, 1978423.0], [95.049522, 236020.109375], [95.085907, 5597134.5], [95.610367, 41497.019531], [97.10154, 1154939.375], [103.05455, 474425.65625], [105.045181, 61337.320312], [105.070282, 301888.03125], [107.0783, 73694.617188], [107.085747, 1994797.0], [109.101379, 4247505.0], [111.117012, 766597.8125], [119.049202, 57048.3125], [119.085037, 189046.78125], [121.041473, 97118.15625], [121.046677, 150555.34375], [121.050568, 146997.375], [121.064827, 23661956.0], [121.082802, 155791.796875], [121.101128, 2383742.25], [123.116829, 1997137.25], [125.132584, 360545.09375], [127.11013, 77600.28125], [133.100983, 333402.78125], [135.116653, 3205045.5], [136.075638, 227100.234375], [137.132416, 880016.875], [138.082932, 61449.851562], [138.091095, 4268290.5], [147.116562, 767167.375], [147.127228, 72102.515625], [149.119583, 65653.679688], [149.132278, 3446546.75], [149.144836, 65551.554688], [151.081772, 39578.222656], [151.147827, 572508.9375], [161.132202, 567503.5625], [163.133453, 51682.964844], [163.137695, 33759.398438], [163.147781, 2087291.125], [163.162018, 56289.636719], [165.163483, 300901.1875], [175.147842, 454771.09375], [177.163284, 832830.125], [179.178741, 238158.484375], [186.510956, 42499.945312], [189.163422, 802530.1875], [191.179413, 286010.40625], [193.194931, 334175.09375], [203.179123, 990097.8125], [203.197098, 69323.453125], [205.195236, 260195.859375], [207.210541, 315442.15625], [217.19487, 569089.9375], [219.210556, 221447.03125], [221.225967, 85312.46875], [227.307861, 43104.128906], [231.209946, 203206.234375], [233.22702, 102244.234375], [235.241699, 64905.699219], [245.224869, 207473.734375], [247.242188, 167551.96875], [259.24176, 185537.4375], [261.256866, 425883.5], [275.272369, 191226.34375], [287.272003, 52803.308594], [289.288971, 141165.421875], [301.289062, 53060.554688], [315.30484, 46498.335938], [328.29837, 45101.152344], [329.322388, 44279.140625], [371.366455, 1096318.75], [388.393402, 194035.359375], [508.292786, 269811.6875], [508.450134, 47169168.0], [508.571716, 240665.859375], [508.606995, 309954.375], [509.44931, 90594.90625]], "ms2_explained_intensity": 0.581}, {"metadata": {"COMPOUND_NAME": "glucosamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "548.430000", "EXACTMASS": "547.424", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H57NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h9,18,20-21,23-31,34,36-39H,6-8,10-17,19H2,1-5H3/t21-,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:1738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427402", "EXTRACTSCAN": "2016", "SCANS": "905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "905", "FORMULA": "C33H57NO5", "INCHIAUX": "YPNGJBISDYSTPV-UFBQPSCBSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-00l2-3922010000-d59f2fb6f42208695d8e"}, "peaks": [[53.03944, 3651.170166], [55.055069, 30153.53125], [57.06868, 2882.627197], [57.07074, 31016.34375], [58.93541, 15271.1875], [60.045101, 7439.850098], [60.9366, 12940.78418], [65.039291, 4943.420898], [67.051598, 4507.253906], [67.054977, 75696.320312], [69.070602, 82858.023438], [71.08625, 45506.503906], [72.045067, 18383.523438], [74.097183, 2384.88623], [74.198212, 2359.661377], [77.039383, 4389.164062], [79.050194, 4136.36377], [79.05481, 84171.375], [79.059258, 6110.937988], [80.050133, 7338.874023], [81.070473, 659918.8125], [81.074242, 10432.040039], [83.08609, 97828.71875], [83.091164, 3685.571777], [84.044891, 25294.373047], [85.028938, 5908.992676], [85.096603, 3651.929932], [85.101669, 35189.257812], [90.949089, 2865.902832], [91.054649, 67879.679688], [92.335968, 3122.855225], [92.547684, 4219.214844], [92.553947, 13890.655273], [93.07032, 147215.125], [95.049583, 10026.879883], [95.085953, 340176.0], [96.044884, 4818.577148], [97.029091, 2816.050537], [97.101562, 89249.007812], [98.060242, 6876.304688], [105.045174, 3482.443115], [105.064034, 2343.875244], [105.070122, 189871.171875], [106.065727, 2639.156982], [107.078293, 6032.018555], [107.08577, 179263.71875], [109.10141, 313939.1875], [111.117073, 78531.9375], [111.124474, 5132.981934], [114.055138, 6164.657227], [117.070389, 11639.417969], [119.076828, 5019.09082], [119.08564, 173301.25], [119.094559, 3696.94043], [121.039597, 6724.899414], [121.092117, 5068.739746], [121.101257, 175077.734375], [121.11055, 3432.968262], [123.107483, 4282.140625], [123.110229, 2359.654297], [123.116837, 156300.140625], [123.125923, 5033.771484], [125.132301, 32528.980469], [126.054916, 14317.776367], [127.039124, 5299.91748], [128.071854, 3524.382324], [131.085495, 31700.205078], [133.092911, 3449.824463], [133.101089, 181359.3125], [135.116699, 320342.5], [137.132248, 54645.855469], [137.141846, 4127.084473], [137.366287, 2729.629395], [139.148056, 6735.477539], [144.065323, 22420.15625], [144.081467, 3388.724365], [145.10112, 64791.574219], [145.112076, 5558.777832], [147.107147, 8385.282227], [147.116623, 528808.75], [149.119736, 5232.169434], [149.122665, 3316.299072], [149.132324, 241945.75], [151.147873, 46756.550781], [159.116669, 73331.140625], [159.129257, 4909.430176], [161.120926, 7333.945801], [161.132233, 460728.875], [162.061996, 5775.066406], [162.064865, 3201.544922], [162.075836, 181966.96875], [162.090103, 4507.702637], [163.147812, 64061.078125], [163.160324, 4711.424805], [165.163498, 51613.445312], [173.132172, 50500.5625], [174.077026, 3029.341553], [175.131622, 3486.765381], [175.135071, 2713.327637], [175.147842, 239857.53125], [177.163544, 36678.570312], [179.17923, 47949.765625], [180.086288, 83316.570312], [185.131607, 4135.708008], [186.141098, 3584.329346], [187.147827, 54844.601562], [189.163559, 110256.367188], [191.178864, 21402.294922], [193.194748, 38929.707031], [199.149048, 4238.004883], [200.092972, 5479.452637], [200.156067, 3167.834229], [201.163391, 86153.554688], [203.160034, 3383.070801], [203.163406, 1569.232666], [203.17923, 102862.34375], [205.194565, 42099.183594], [207.209976, 22287.611328], [215.179001, 113838.71875], [215.199997, 3879.357422], [217.194763, 59149.730469], [217.214569, 5152.058105], [219.210464, 50542.742188], [221.226349, 14247.567383], [229.194656, 71565.484375], [231.210495, 11416.708008], [233.225922, 63877.972656], [235.242233, 11668.696289], [241.195663, 5940.26709], [243.210236, 124879.9375], [243.235092, 5668.096191], [245.226685, 19550.900391], [247.24118, 47393.855469], [255.211151, 4477.066406], [257.225739, 79535.476562], [259.241455, 81725.507812], [259.269043, 3373.000244], [261.256805, 25549.681641], [271.242493, 12292.456055], [273.257294, 47647.246094], [275.273926, 5875.702637], [285.257874, 11531.628906], [287.272766, 70805.257812], [287.304657, 3531.030029], [292.489349, 3115.390869], [299.273285, 8204.070312], [301.288849, 14468.558594], [313.288177, 17788.910156], [327.305481, 8286.674805], [352.180969, 6172.600586], [369.311218, 10604.646484], [369.350677, 945708.5625], [426.336609, 8723.174805], [449.841736, 3134.164307], [477.670135, 3018.794678], [494.405518, 3280.767334], [512.410217, 5824.086914], [530.338013, 4427.349609], [530.419983, 313839.03125], [548.303101, 24960.238281], [548.433167, 259065.234375]], "ms2_explained_intensity": 0.9137}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.434000", "EXACTMASS": "505.428", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427403", "EXTRACTSCAN": "2017", "SCANS": "906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "906", "FORMULA": "C35H55NO", "INCHIAUX": "ZUVQZHBXHKIETO-AXJHPPRQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0ab9-1911000000-7e940edc72e619c35d2a"}, "peaks": [[51.024139, 11449.383789], [53.039268, 13233.735352], [54.96006, 11932.998047], [55.05508, 135335.515625], [56.27029, 27540.994141], [57.068111, 15367.541016], [57.070702, 166166.0625], [57.475109, 11220.833008], [65.039268, 16871.371094], [67.051643, 18068.693359], [67.055, 336453.21875], [67.93972, 11153.15625], [69.070587, 347286.4375], [71.08622, 184841.515625], [71.282944, 11010.944336], [77.039108, 29505.824219], [79.054832, 237125.1875], [81.070442, 985672.6875], [81.074257, 11755.584961], [83.086067, 394661.5625], [85.101753, 97119.71875], [91.054657, 351993.28125], [92.552711, 92588.25], [93.070312, 471579.40625], [95.049553, 47346.101562], [95.085907, 1063970.125], [95.092369, 12069.613281], [96.088882, 12305.669922], [96.524529, 11641.792969], [97.101547, 328077.75], [103.054581, 82861.351562], [105.070152, 7927757.5], [105.084518, 52928.601562], [106.073242, 14580.12207], [107.078308, 19810.958984], [107.08577, 701229.5], [107.093407, 14957.899414], [109.065269, 29664.386719], [109.093674, 15310.726562], [109.101387, 682804.75], [109.109039, 16449.875], [111.109581, 12323.586914], [111.117104, 302827.96875], [115.054573, 19510.857422], [117.069977, 330539.6875], [119.085648, 558554.125], [120.080872, 18081.107422], [121.065071, 39774.234375], [121.092438, 15588.587891], [121.101257, 511629.6875], [122.096458, 5769307.5], [123.080513, 51522.558594], [123.09996, 17699.320312], [123.116798, 370753.59375], [125.1325, 175005.359375], [129.069733, 94766.515625], [130.077515, 27546.128906], [131.077682, 10606.729492], [131.085388, 645694.4375], [133.101044, 1248361.0], [135.080734, 27353.943359], [135.116714, 495966.1875], [137.096375, 14611.455078], [137.132187, 165118.984375], [142.077927, 29486.527344], [143.085434, 204514.328125], [144.092758, 70816.765625], [145.083893, 19171.933594], [145.100983, 1153831.625], [145.113297, 15820.694336], [147.116577, 807568.6875], [149.132309, 344395.28125], [151.111694, 30244.554688], [151.147995, 148864.484375], [157.101028, 354813.59375], [159.116577, 2583903.5], [161.132202, 643468.875], [163.111679, 27344.394531], [163.147888, 222099.8125], [165.163727, 97881.546875], [167.720886, 16693.351562], [171.116516, 229485.96875], [173.120728, 10561.920898], [173.132172, 815530.75], [173.147476, 29326.53125], [175.147797, 297464.0625], [176.640671, 16732.917969], [177.127182, 76489.578125], [177.163727, 109310.46875], [179.142395, 19237.099609], [179.179245, 112219.773438], [183.117554, 15352.591797], [185.132065, 242751.0625], [187.147797, 589580.9375], [189.163483, 180270.25], [191.14299, 37970.039062], [191.178772, 113504.875], [193.194946, 112647.617188], [197.131546, 26222.945312], [199.147827, 397982.6875], [200.156082, 22847.582031], [201.163406, 514688.78125], [203.178802, 97942.828125], [205.1595, 41329.753906], [205.194702, 212162.234375], [207.210068, 93182.242188], [213.148239, 12783.087891], [213.163406, 601112.25], [215.179184, 275022.96875], [217.158615, 89808.21875], [217.194916, 77083.023438], [219.173965, 31603.158203], [219.210159, 112101.070312], [227.17926, 272530.09375], [229.194763, 116218.703125], [231.175278, 32559.916016], [231.210083, 80145.726562], [233.225983, 189696.984375], [239.178558, 24034.646484], [241.194397, 488966.3125], [243.210892, 35650.488281], [245.225967, 156153.21875], [247.241577, 197808.328125], [253.194336, 30380.460938], [254.202087, 30444.082031], [255.210419, 400337.625], [257.226898, 83545.890625], [259.205933, 43192.394531], [259.241608, 176233.4375], [261.256592, 53196.648438], [269.225494, 40633.527344], [271.241302, 112541.90625], [273.256378, 155267.5625], [275.270905, 23796.310547], [283.241425, 43526.847656], [285.257812, 80329.007812], [287.273407, 88688.765625], [291.268127, 14555.46582], [297.257599, 48662.675781], [299.273743, 64591.277344], [301.288666, 117284.953125], [303.269592, 19599.730469], [311.272461, 80759.289062], [313.288208, 437857.625], [325.28772, 37724.832031], [327.304718, 83065.125], [339.306183, 30046.234375], [341.319855, 47675.75], [367.335022, 4164799.0], [385.345398, 922201.25], [419.398651, 16718.574219], [479.418701, 182842.234375], [506.434265, 604593.75]], "ms2_explained_intensity": 0.9506}, {"metadata": {"COMPOUND_NAME": "Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "506.435000", "EXACTMASS": "505.428", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427404", "EXTRACTSCAN": "2018", "SCANS": "907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "907", "FORMULA": "C35H55NO", "INCHIAUX": "ZUVQZHBXHKIETO-AXJHPPRQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-0ab9-3911020000-c11b28007d1caf34f76f"}, "peaks": [[52.425591, 45774.148438], [53.039341, 139518.75], [54.269321, 45963.589844], [55.05505, 731944.5625], [56.050209, 59103.871094], [56.267391, 216227.65625], [56.270451, 1568537.125], [57.07077, 662526.5625], [59.58926, 46059.441406], [65.039322, 104996.882812], [67.051537, 121096.945312], [67.054932, 1710721.125], [69.066757, 93810.398438], [69.070572, 1815793.0], [70.132767, 49402.050781], [71.086189, 1017026.75], [77.039383, 63672.191406], [78.494278, 50820.085938], [79.050194, 104355.71875], [79.054771, 1653761.625], [79.059273, 126955.195312], [81.070442, 13556440.0], [81.074249, 206317.09375], [83.086067, 2068299.625], [85.101631, 438086.96875], [90.84771, 58882.691406], [91.054657, 1885938.875], [91.060349, 105557.648438], [92.547501, 89182.4375], [92.553833, 335232.5625], [93.07029, 4224210.5], [95.049698, 350514.0625], [95.085907, 8006758.0], [95.090492, 165443.1875], [97.101509, 1660128.0], [98.096657, 55813.28125], [103.05442, 453054.53125], [105.045273, 70315.992188], [105.070107, 3935918.5], [107.078209, 89053.664062], [107.085762, 4124982.0], [109.101379, 6546747.0], [111.117027, 1456758.0], [117.069679, 313191.625], [119.04908, 195755.234375], [119.076874, 126223.734375], [119.085587, 3616948.0], [121.064819, 19947310.0], [121.092461, 92672.664062], [121.101143, 3449422.75], [123.107582, 119300.921875], [123.116814, 2925004.75], [123.125931, 97263.921875], [125.132332, 528228.1875], [131.085419, 905462.4375], [133.101013, 4117791.25], [135.116638, 6561261.5], [136.0755, 1243120.125], [137.122711, 107881.007812], [137.132355, 1358998.75], [138.091141, 3067153.25], [139.148346, 123596.054688], [145.100922, 1292789.75], [147.116562, 9245650.0], [149.132263, 4535980.0], [149.144348, 142971.578125], [150.090988, 327550.84375], [151.147919, 776138.625], [159.0802, 86319.6875], [159.116669, 1448516.25], [161.132202, 8758418.0], [163.135178, 113073.289062], [163.147751, 1405556.125], [165.163483, 932945.0625], [173.13208, 940500.9375], [175.147797, 4185339.5], [175.163254, 153513.71875], [176.106674, 6217712.0], [176.128799, 83492.3125], [177.163635, 545535.1875], [179.179123, 683751.125], [182.510788, 58158.519531], [185.131516, 60358.003906], [187.147598, 1291498.625], [189.16333, 1824664.75], [190.122025, 92589.796875], [191.17897, 368499.46875], [193.194916, 761161.5], [199.147751, 68695.835938], [200.155899, 123061.015625], [201.1633, 1566571.5], [203.179016, 1709342.375], [203.197098, 123868.59375], [205.194717, 775746.8125], [207.210495, 499683.03125], [215.17897, 2229980.75], [217.19455, 943164.1875], [218.15477, 78612.875], [219.210327, 868683.625], [221.226105, 296825.5], [229.194672, 1306715.25], [229.214371, 54171.640625], [231.209518, 227405.78125], [233.225891, 973475.1875], [235.241135, 166588.21875], [241.192993, 76415.328125], [243.210144, 1949687.625], [245.225922, 392618.1875], [247.24176, 684072.6875], [255.2108, 138900.59375], [257.225494, 1265949.375], [259.241486, 1306199.125], [261.25708, 381601.40625], [271.240692, 199091.125], [273.257172, 929959.75], [275.271393, 79890.234375], [285.25705, 221712.375], [287.272614, 1108987.25], [299.272369, 203831.46875], [301.287933, 271531.65625], [313.289001, 302545.125], [327.303833, 116790.351562], [347.740021, 72211.242188], [369.350555, 12897287.0], [376.95871, 80906.671875], [386.377594, 373357.0625], [422.334351, 74281.40625], [488.424408, 586797.25], [506.434479, 30178466.0], [506.493591, 470707.28125], [506.590576, 262600.0625]], "ms2_explained_intensity": 0.8147}, {"metadata": {"COMPOUND_NAME": "n-methyl taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "508.381000", "EXACTMASS": "507.375", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C30H53NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28H,7-9,11-20H2,1-6H3,(H,32,33,34)/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427405", "EXTRACTSCAN": "2019", "SCANS": "908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "908", "FORMULA": "C30H53NO3S", "INCHIAUX": "BWMVNLQLNIHYRU-HBOBSPHKSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][#C][N][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0006-2911000000-fa09fdb0370a776202fd"}, "peaks": [[51.619339, 1612.678955], [55.055019, 3006.727783], [56.493858, 1600.500244], [57.07053, 2746.929688], [58.065632, 2160.700195], [67.054703, 4331.9375], [69.07058, 6795.895996], [70.234306, 1955.155151], [71.08606, 2249.179932], [79.054703, 3201.349609], [81.070442, 13336.370117], [83.085854, 6393.290039], [85.101311, 1991.762573], [91.054619, 2335.226562], [92.550903, 7397.681152], [93.070213, 8899.736328], [95.085876, 24462.347656], [97.101509, 6289.59668], [105.070129, 12454.40625], [107.085907, 11210.639648], [109.101372, 18615.40625], [110.060783, 2460.121826], [111.11705, 4107.90918], [119.085358, 11349.8125], [121.064934, 4670.415527], [121.101227, 13037.064453], [123.116798, 11570.141602], [133.101028, 15916.817383], [135.116684, 22422.816406], [137.132233, 2843.318604], [140.037369, 164599.203125], [145.10112, 4535.793945], [147.116562, 39495.800781], [149.132156, 16106.358398], [151.147385, 2644.250732], [159.116302, 5183.059082], [161.132065, 27085.757812], [163.147659, 4623.706543], [165.163727, 3143.282471], [175.148193, 11156.154297], [177.162903, 2525.163086], [179.378143, 2014.64563], [187.147766, 3252.361328], [189.163757, 4967.898438], [193.19429, 4543.92334], [201.163254, 5527.381836], [203.178848, 3223.766357], [215.179047, 5350.101562], [217.194183, 4454.335449], [219.210312, 4662.791504], [228.892822, 2299.771484], [229.194229, 3198.000488], [233.224915, 3740.105713], [243.209732, 6629.289062], [247.24115, 2815.72168], [257.226166, 5451.524902], [259.241364, 5329.612305], [273.259155, 2262.333496], [277.627441, 2011.32605], [287.27121, 3661.697266], [369.350922, 51907.449219], [508.379944, 11799.96582], [508.44986, 16815.179688]], "ms2_explained_intensity": 0.6639}, {"metadata": {"COMPOUND_NAME": "2-aminophenol_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.403000", "EXACTMASS": "477.397", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H51NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h9-13,22-23,26,28-31,34-35H,6-8,14-21H2,1-5H3/t23-,26?,28+,29-,30+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:3386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427406", "EXTRACTSCAN": "2020", "SCANS": "909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "909", "FORMULA": "C33H51NO", "INCHIAUX": "YBMMTIGGKWBYSC-YLEZJMIZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-00kb-3922000000-0928d833c3fe8695882a"}, "peaks": [[51.023918, 5548.149414], [51.930561, 4955.111328], [52.329239, 4644.421875], [53.03944, 12835.929688], [53.155022, 7127.422852], [55.052631, 11053.493164], [55.055069, 111041.359375], [57.068119, 10624.21582], [57.07074, 136170.296875], [65.039352, 13951.410156], [67.054977, 235821.546875], [67.058601, 14537.370117], [69.070602, 257519.796875], [71.086243, 178122.5], [71.09211, 5804.881348], [73.524498, 5329.071289], [77.039368, 10313.93457], [79.054787, 172669.03125], [81.070473, 1036190.375], [82.073761, 18855.125], [83.086098, 328809.25], [83.091133, 15182.445312], [85.10173, 106633.960938], [91.054657, 234975.890625], [92.049957, 20583.445312], [92.549759, 19895.634766], [93.061707, 7864.774902], [93.070328, 471968.46875], [94.073471, 7840.220215], [95.049522, 24801.748047], [95.085953, 1045809.1875], [96.08931, 16676.042969], [97.10154, 269271.84375], [103.05471, 24006.664062], [105.070152, 588131.75], [106.07309, 11843.445312], [107.085777, 535473.5], [109.052589, 20506.574219], [109.064636, 7870.175293], [109.101418, 985372.6875], [109.117081, 8131.808105], [110.060333, 383222.03125], [110.06633, 4833.384766], [110.104691, 12424.213867], [111.10939, 13198.90625], [111.117058, 233504.015625], [117.070061, 42925.890625], [119.08564, 561865.0625], [119.094482, 14130.386719], [120.044258, 10387.232422], [120.0886, 8553.234375], [121.088089, 8832.765625], [121.101273, 529367.125], [121.110352, 13325.928711], [122.060043, 35421.75], [122.10466, 12622.836914], [123.116852, 439219.09375], [123.125931, 11877.173828], [125.132446, 107392.242188], [125.141037, 10358.649414], [127.079376, 6290.98291], [131.049088, 47383.691406], [131.085419, 95953.5625], [132.05304, 12768.826172], [133.051819, 7679.370605], [133.101074, 569841.1875], [134.103943, 13071.766602], [135.116699, 1089463.5], [136.11998, 12211.078125], [137.132324, 173937.28125], [139.147736, 28399.767578], [145.101059, 161679.03125], [145.11203, 14155.051758], [146.060364, 14699.34082], [147.116608, 1891503.5], [148.063232, 8671.288086], [148.07547, 296517.6875], [148.120026, 18907.8125], [149.079239, 114374.851562], [149.132355, 685352.6875], [150.135696, 11431.9375], [151.147888, 137606.0625], [153.163986, 7390.202637], [159.103394, 12068.121094], [159.116653, 231990.34375], [160.121033, 7148.188477], [161.132248, 1589746.625], [161.260574, 7691.834473], [162.135635, 24503.115234], [163.147827, 220941.546875], [163.161896, 8734.62207], [165.16362, 136884.953125], [171.117844, 7860.780273], [173.132187, 127633.804688], [175.131805, 8517.375], [175.147888, 725097.3125], [177.163559, 109761.945312], [179.179138, 152632.59375], [185.131927, 9157.25293], [187.147842, 162303.078125], [189.145706, 12250.90918], [189.163391, 326447.5625], [191.17923, 62566.941406], [193.194992, 141410.5625], [199.14859, 11183.283203], [200.156082, 14199.290039], [201.163559, 227946.90625], [203.179291, 304880.75], [205.194946, 129271.101562], [207.210266, 66254.742188], [215.157104, 8912.064453], [215.162811, 6149.442383], [215.179016, 388497.09375], [216.183655, 12031.944336], [217.194839, 178117.046875], [219.210571, 164702.28125], [221.226196, 46480.347656], [229.194458, 207170.34375], [231.210602, 40084.832031], [233.207611, 4336.44873], [233.225876, 225114.34375], [235.241776, 48400.070312], [241.194565, 15982.946289], [243.190964, 5663.583496], [243.210159, 405544.09375], [243.246994, 8596.322266], [245.225906, 68896.234375], [247.24144, 178973.4375], [255.210114, 17963.871094], [257.225983, 217758.03125], [259.241577, 276968.0625], [260.244171, 14076.231445], [261.257446, 83120.625], [271.241455, 28721.439453], [273.257111, 165810.0625], [275.272888, 10716.224609], [285.256744, 30350.099609], [287.272461, 198530.53125], [299.27124, 26247.753906], [301.288513, 15204.8125], [313.287598, 49896.226562], [327.304077, 17854.869141], [369.350677, 3029368.25], [369.446716, 23968.201172], [370.353577, 35205.625], [371.357147, 42239.523438], [478.396606, 240737.71875]], "ms2_explained_intensity": 0.9286}, {"metadata": {"COMPOUND_NAME": "2-aminophenol_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.403000", "EXACTMASS": "477.397", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H51NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h9-13,22-23,26,28-31,34-35H,6-8,14-21H2,1-5H3/t23-,26?,28+,29-,30+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:3167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427407", "EXTRACTSCAN": "2021", "SCANS": "910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "910", "FORMULA": "C33H51NO", "INCHIAUX": "YBMMTIGGKWBYSC-YLEZJMIZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03dj-3921100000-ceb5a07585c5682cee9b"}, "peaks": [[53.153301, 2997.290527], [53.155701, 8702.907227], [53.431339, 1591.424805], [55.055149, 13719.538086], [57.07053, 6200.84668], [65.039192, 3193.241455], [67.054947, 21634.460938], [68.351967, 1939.664185], [69.067436, 2465.576904], [69.070587, 33525.347656], [71.086182, 10929.022461], [79.054703, 13410.800781], [80.049896, 4365.973633], [81.070473, 56708.828125], [82.073624, 1862.012939], [83.081512, 2838.169434], [83.086113, 41556.425781], [85.101646, 3230.864014], [91.054466, 17740.699219], [92.049911, 12707.982422], [92.551262, 15522.794922], [93.07029, 37691.242188], [95.079803, 4107.707031], [95.08593, 101136.414062], [96.088921, 3772.001709], [97.101479, 21334.105469], [105.070084, 42776.679688], [107.08577, 48804.15625], [108.088951, 2297.894287], [109.052437, 6682.524414], [109.101387, 62019.722656], [110.060249, 361428.25], [110.104362, 2461.282227], [111.016739, 1898.868286], [111.044151, 3511.330078], [111.117058, 19660.816406], [112.656441, 2545.11792], [117.07003, 4705.346191], [119.085587, 48085.925781], [121.039642, 3155.352051], [121.101227, 48158.949219], [121.109047, 1670.119263], [123.055809, 3324.781738], [123.116898, 33021.261719], [123.125267, 3575.806641], [125.132721, 3927.878174], [131.085602, 11609.725586], [133.101074, 49726.53125], [134.104462, 2593.134033], [135.116669, 55846.679688], [135.492371, 1923.683472], [136.119553, 2150.550781], [137.132141, 10644.375977], [145.101059, 18300.65625], [147.104462, 2720.750488], [147.116577, 66182.140625], [147.531662, 2312.671143], [148.120087, 2827.540283], [149.121643, 1466.897217], [149.132309, 62588.886719], [150.136154, 2907.208984], [151.148331, 9867.261719], [157.732178, 1979.785156], [159.116669, 19408.273438], [161.132187, 78486.460938], [161.145309, 3681.724854], [162.136398, 3240.44751], [163.147797, 24899.341797], [165.163925, 3769.084961], [173.132034, 15617.899414], [175.147797, 47508.742188], [176.150833, 2825.256104], [177.163956, 8348.167969], [179.179337, 5499.728027], [187.148071, 11514.806641], [189.163406, 37718.804688], [189.563004, 1976.331299], [191.179947, 8750.017578], [193.195099, 7942.587891], [201.163605, 21819.068359], [203.179169, 40338.152344], [205.194595, 11196.152344], [207.210617, 9588.244141], [215.179047, 62064.648438], [217.195084, 17250.224609], [219.210907, 7530.372559], [229.194901, 16343.245117], [231.211609, 4643.077148], [233.227081, 7215.12207], [243.209793, 19284.099609], [244.214661, 2378.39917], [244.859039, 2156.549316], [245.226013, 5518.714355], [247.242676, 5651.345215], [257.225677, 23340.007812], [259.242249, 14741.017578], [261.256989, 2819.949219], [273.256592, 10657.146484], [275.192688, 2277.969971], [275.274475, 2282.741211], [285.2565, 4358.402832], [287.272552, 31968.830078], [301.287354, 11295.235352], [327.305756, 3920.82959], [356.332367, 2413.381104], [368.341461, 4199.39209], [369.350555, 152457.203125], [429.879578, 2239.833252], [478.4039, 184598.109375]], "ms2_explained_intensity": 0.8477}, {"metadata": {"COMPOUND_NAME": "2-aminophenol_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.403000", "EXACTMASS": "477.397", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H51NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h9-13,22-23,26,28-31,34-35H,6-8,14-21H2,1-5H3/t23-,26?,28+,29-,30+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:3429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427408", "EXTRACTSCAN": "2022", "SCANS": "911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "911", "FORMULA": "C33H51NO", "INCHIAUX": "YBMMTIGGKWBYSC-YLEZJMIZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-0401-2911100000-bbb7e508475f8f5cb214"}, "peaks": [[53.039478, 10468.064453], [53.153111, 8325.292969], [53.15591, 92894.3125], [55.055099, 89656.367188], [57.070721, 101687.851562], [59.614979, 4201.035645], [65.039322, 17935.027344], [67.054977, 207011.09375], [67.058578, 9429.011719], [69.070618, 233635.046875], [71.086273, 111316.78125], [77.039383, 9788.328125], [79.05484, 146505.78125], [81.070473, 764067.3125], [83.086082, 279734.03125], [83.093422, 6216.595703], [85.1017, 54368.089844], [91.050018, 3422.361572], [91.054649, 211225.890625], [92.049957, 67733.726562], [92.5532, 27090.701172], [93.070351, 408596.4375], [95.049629, 21697.767578], [95.085953, 903081.625], [96.089027, 6799.60791], [97.101547, 217605.546875], [97.111038, 5862.741211], [101.447807, 4647.467285], [103.054359, 40685.597656], [105.04586, 4819.367188], [105.059708, 7823.415039], [105.070168, 480552.6875], [107.085793, 460701.5625], [109.101433, 780535.125], [110.044724, 12002.458008], [110.06028, 2027621.25], [111.044144, 31548.347656], [111.11705, 186316.59375], [117.070152, 34091.402344], [119.085663, 511268.15625], [119.094429, 13114.776367], [120.044594, 16357.824219], [120.08075, 15051.47168], [121.064629, 5900.01123], [121.092178, 12168.123047], [121.101227, 378535.34375], [122.060112, 45007.667969], [123.063026, 5897.714844], [123.107651, 9076.796875], [123.116867, 354365.34375], [123.126053, 10400.810547], [125.132561, 66401.085938], [130.06485, 13659.460938], [131.049042, 130445.835938], [131.085587, 92753.164062], [132.05246, 7831.091309], [133.052414, 17102.990234], [133.092941, 10441.814453], [133.101074, 520980.90625], [135.116699, 1068855.25], [137.132278, 146846.375], [139.148041, 20989.978516], [145.101028, 174190.109375], [146.059662, 11435.341797], [147.107468, 23180.101562], [147.116623, 1220024.625], [148.0755, 614310.3125], [149.079224, 49697.488281], [149.12001, 9470.685547], [149.123291, 8567.523438], [149.132324, 482046.625], [151.147919, 115583.625], [157.10112, 5337.462891], [159.116669, 207911.609375], [161.104736, 10678.737305], [161.132248, 1473859.25], [162.090652, 31032.654297], [162.135269, 8237.72168], [163.136826, 4831.101074], [163.147797, 188385.671875], [165.163483, 100028.648438], [171.116989, 12503.342773], [173.132111, 123133.570312], [175.135574, 9346.575195], [175.147858, 576711.75], [177.16362, 83123.476562], [179.179153, 80302.273438], [185.132477, 12686.28125], [186.14006, 7323.564941], [187.14798, 152994.15625], [189.163467, 233704.046875], [190.122452, 20568.414062], [191.179047, 49880.570312], [193.194855, 90221.484375], [199.147278, 11735.757812], [200.156387, 12852.463867], [201.163498, 232937.359375], [203.179276, 196372.84375], [205.194702, 86636.367188], [205.21196, 9022.56543], [207.210342, 54558.621094], [215.179184, 297759.71875], [217.173355, 8412.254883], [217.194733, 139639.953125], [219.210327, 134764.8125], [221.22612, 31793.792969], [229.194672, 153731.0625], [231.210327, 30232.070312], [233.225998, 135502.90625], [235.241074, 25441.736328], [241.195496, 9021.268555], [241.87088, 5162.63916], [243.210281, 258564.953125], [245.22641, 46842.445312], [247.241531, 109183.578125], [249.257324, 9647.561523], [255.210556, 13004.271484], [257.225769, 166433.4375], [259.241364, 187285.0], [261.257202, 52224.210938], [271.241333, 23067.695312], [273.256958, 98972.265625], [275.273041, 13524.258789], [285.257385, 20400.105469], [287.272614, 153570.125], [289.288574, 8184.61377], [299.27359, 26748.365234], [301.288055, 9300.932617], [313.288452, 43679.84375], [315.301575, 8818.170898], [327.304138, 38183.546875], [369.350708, 1939262.875], [370.353394, 11402.616211], [478.402802, 1919636.375]], "ms2_explained_intensity": 0.8722}, {"metadata": {"COMPOUND_NAME": "2-aminophenol_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "478.404000", "EXACTMASS": "477.397", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H51NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h9-13,22-23,26,28-31,34-35H,6-8,14-21H2,1-5H3/t23-,26?,28+,29-,30+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:3259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427409", "EXTRACTSCAN": "2023", "SCANS": "912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "912", "FORMULA": "C33H51NO", "INCHIAUX": "YBMMTIGGKWBYSC-YLEZJMIZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-004i-3710900000-f1a9427229d6fdd77ff3"}, "peaks": [[67.054977, 118126.554688], [69.066849, 4608.469238], [69.070602, 120114.109375], [71.086327, 42460.605469], [77.039177, 5251.70459], [79.05484, 75247.109375], [80.045326, 6064.36084], [80.050072, 191803.25], [80.053802, 2405.64502], [81.070457, 436277.8125], [81.074333, 7154.07666], [83.086098, 231043.6875], [83.091209, 8492.982422], [85.101662, 28985.361328], [91.05468, 34180.632812], [92.552139, 22422.962891], [93.070297, 163481.296875], [93.074944, 2609.295654], [95.049362, 9183.353516], [95.085938, 675684.5], [97.101547, 145181.328125], [97.107872, 6490.65625], [105.045662, 3730.224365], [105.070137, 47798.351562], [107.078339, 9104.526367], [107.08577, 258381.6875], [107.093269, 4935.822266], [108.044617, 907639.3125], [109.101387, 554425.25], [110.060226, 145178.640625], [111.11705, 127211.320312], [119.085487, 45074.53125], [119.597954, 9744.609375], [120.043983, 5328.545898], [121.101227, 323777.375], [121.110336, 3664.42334], [122.059929, 18357.085938], [123.107643, 5569.671387], [123.116867, 278022.34375], [123.126198, 6661.027344], [125.132469, 45701.621094], [125.821037, 3775.873535], [131.049194, 8801.786133], [131.08493, 4798.48877], [133.101044, 70985.804688], [135.116653, 465431.65625], [136.075256, 23579.095703], [137.12149, 5267.498535], [137.12352, 2827.619873], [137.132233, 134606.328125], [139.14769, 7372.997559], [145.101303, 6891.719727], [147.116623, 125820.109375], [148.075485, 64118.277344], [149.123383, 10081.674805], [149.132309, 493188.96875], [150.090424, 4648.830078], [151.147919, 91533.421875], [159.116669, 15283.007812], [161.132263, 126265.476562], [162.091339, 16964.003906], [163.133698, 8108.87207], [163.147858, 320205.28125], [163.161865, 9287.070312], [165.163437, 65340.625], [165.177185, 5207.072754], [173.132782, 11642.759766], [175.147858, 92216.445312], [177.163376, 136230.359375], [179.179169, 49214.726562], [187.147644, 9670.791016], [189.146332, 5259.328613], [189.163513, 122272.226562], [190.121613, 5436.761719], [191.178513, 43840.351562], [193.194885, 64940.605469], [201.16391, 12441.066406], [203.159866, 5608.925781], [203.179153, 154205.828125], [205.194977, 51687.328125], [207.210388, 55571.675781], [215.178818, 29470.390625], [217.194717, 99246.375], [219.210236, 40557.097656], [221.226349, 16371.341797], [229.195343, 11436.317383], [231.210648, 42714.851562], [233.22641, 27414.910156], [235.241959, 11035.475586], [243.210739, 27575.023438], [245.226089, 41844.152344], [247.241669, 39072.324219], [249.255753, 6383.491211], [255.209061, 4264.603027], [257.225372, 16426.808594], [259.241364, 33030.085938], [261.256989, 81086.9375], [273.257477, 13252.838867], [275.272369, 47527.175781], [285.257446, 4010.885254], [287.271881, 32670.867188], [289.28891, 27974.904297], [301.287445, 11887.938477], [313.288574, 6113.558105], [315.30481, 11442.631836], [329.318787, 15650.195312], [369.351013, 109193.078125], [371.328949, 4254.58252], [371.366119, 269956.25], [478.259125, 38545.910156], [478.291412, 26753.533203], [478.403198, 6309356.0], [478.546967, 38399.394531], [719.711365, 4469.902832]], "ms2_explained_intensity": 0.5589}, {"metadata": {"COMPOUND_NAME": "Serotonin_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "545.445000", "EXACTMASS": "544.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H56N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h9-10,14,22-25,28,30,32-34,38-40H,6-8,11-13,15-21H2,1-5H3/t25-,28?,30+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427410", "EXTRACTSCAN": "2024", "SCANS": "913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "913", "FORMULA": "C37H56N2O", "INCHIAUX": "ZUSCNYWBBSUWEK-IMPCSGLPSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0006-1900000000-cf6657e5d2c64ac26132"}, "peaks": [[54.772362, 3367.271973], [55.05513, 26872.976562], [57.070759, 37715.398438], [60.239639, 2921.157471], [67.051651, 4891.495117], [67.054947, 72140.710938], [69.067299, 5282.462402], [69.070587, 73016.648438], [70.065712, 5513.443848], [71.08625, 46351.382812], [71.867767, 3383.87085], [72.276169, 3487.139648], [74.635948, 3718.830811], [76.416122, 3543.706787], [78.876183, 4025.451416], [79.054787, 53632.84375], [81.070457, 232343.5625], [83.08152, 4774.073242], [83.086121, 78900.828125], [85.101768, 21460.0625], [91.054672, 78136.382812], [92.550369, 34978.382812], [93.070297, 105182.03125], [95.049362, 9193.451172], [95.055069, 4094.453857], [95.079651, 6722.05957], [95.085953, 241718.390625], [95.090767, 3731.024414], [96.089249, 3948.17041], [97.008232, 3692.510498], [97.101547, 67664.859375], [97.208328, 3890.486084], [101.381569, 3834.212646], [103.05442, 6371.913086], [105.070107, 252722.359375], [105.075897, 4044.18457], [107.078293, 5397.664551], [107.085762, 155785.578125], [107.091187, 2585.811035], [109.064911, 6731.126465], [109.101402, 148671.546875], [109.108902, 4443.433105], [110.104683, 4793.925781], [111.117027, 57107.132812], [113.070869, 6852.703125], [115.054703, 13582.242188], [117.057327, 8429.852539], [117.069962, 105875.117188], [119.085541, 116365.476562], [120.089653, 3712.923096], [121.092377, 6178.03418], [121.101196, 111042.976562], [121.109467, 7971.666504], [122.096893, 4413.319824], [123.080383, 15240.841797], [123.11692, 78558.53125], [125.132339, 33944.8125], [129.06958, 18538.357422], [130.077881, 5996.275879], [131.085464, 142941.03125], [132.080627, 16001.493164], [133.101028, 248495.0625], [135.116714, 119798.414062], [137.132156, 31403.195312], [142.077042, 5509.600098], [143.072678, 26729.707031], [143.085342, 43161.9375], [144.043869, 7915.587402], [144.050415, 11802.418945], [144.056946, 35966.460938], [144.061829, 31672.056641], [144.080627, 5355184.0], [144.099686, 19233.628906], [144.104172, 39818.535156], [144.110962, 12605.807617], [144.124466, 4801.541504], [145.064468, 8611.104492], [145.083344, 12268.424805], [145.100983, 232212.046875], [147.116608, 179353.046875], [147.128571, 6177.089355], [148.119888, 5772.261719], [149.096588, 4162.337891], [149.121109, 7386.321777], [149.132324, 83007.117188], [151.111465, 6647.229492], [151.147873, 22459.25], [155.060837, 5497.430664], [157.101013, 63726.992188], [159.076828, 24507.888672], [159.088837, 5408.041504], [159.094849, 6152.126953], [159.116577, 493515.625], [160.077896, 5501.28418], [161.079178, 6623.148926], [161.107071, 1014442.6875], [161.131073, 119111.039062], [161.145111, 7875.38623], [162.136322, 4308.068848], [163.148041, 41178.039062], [165.163589, 17546.617188], [171.116409, 46882.605469], [173.120483, 3454.646729], [173.132248, 167573.796875], [173.147324, 6769.004883], [175.147736, 58278.945312], [175.16156, 5827.310059], [176.102493, 15632.214844], [176.151993, 6439.808594], [177.106567, 4120.172852], [177.127213, 19396.224609], [177.163406, 22200.367188], [179.178802, 21021.289062], [180.080414, 4229.51416], [183.117188, 4499.22168], [185.132355, 48929.875], [187.13147, 8460.035156], [187.147781, 98611.65625], [189.163834, 32995.785156], [191.142532, 11659.318359], [191.179092, 18808.394531], [193.195038, 26774.050781], [194.097549, 4326.213379], [199.147949, 80825.445312], [201.163544, 115549.234375], [203.178894, 22006.802734], [205.157761, 7815.01416], [205.195023, 39523.875], [207.210602, 16252.231445], [213.163315, 118655.945312], [214.171097, 4604.846191], [215.179245, 54969.328125], [217.158783, 12945.444336], [217.19487, 15591.192383], [219.210159, 26651.408203], [222.12738, 6551.661621], [227.17868, 48239.117188], [229.194595, 25356.787109], [231.174149, 10223.027344], [231.209579, 18941.189453], [233.225677, 37046.5], [234.126419, 9281.870117], [241.194305, 86423.476562], [242.277802, 3746.891357], [243.210281, 9501.754883], [245.22583, 25363.019531], [247.241623, 39585.566406], [255.210297, 74644.773438], [257.225342, 25480.853516], [259.206177, 6248.537598], [259.241547, 30376.248047], [261.257202, 10068.707031], [269.226074, 6384.334473], [271.241394, 17361.521484], [273.221375, 4542.23584], [273.257172, 26247.294922], [278.543823, 4342.501465], [283.241425, 14769.952148], [285.256927, 13771.166016], [287.272827, 12691.647461], [291.271149, 5926.460938], [297.255463, 7994.13623], [299.2724, 17277.824219], [301.258209, 4002.409424], [301.285461, 19296.517578], [311.272308, 13575.683594], [313.287964, 74964.507812], [325.28717, 7771.319824], [327.303528, 18019.029297], [367.335052, 719126.5], [369.349548, 5238.204102], [370.354248, 21965.5625], [385.345306, 154788.34375], [414.371887, 22614.287109], [510.408569, 66398.601562], [527.440308, 5978.182129], [528.415894, 18027.345703], [545.445801, 41631.257812]], "ms2_explained_intensity": 0.9466}, {"metadata": {"COMPOUND_NAME": "glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.446000", "EXACTMASS": "549.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:1834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427411", "EXTRACTSCAN": "2025", "SCANS": "914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "914", "FORMULA": "C33H59NO5", "INCHIAUX": "SQVKFBNZUGFWLC-DOVHVZPTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0f89-5810090000-30e50b30472c4978bb06"}, "peaks": [[55.05508, 25827.6875], [55.078651, 2272.794922], [56.050209, 3620.070312], [57.070751, 20112.208984], [59.15456, 2336.513916], [59.15593, 8236.673828], [59.15929, 75638.679688], [60.0452, 33755.9375], [61.157082, 5183.373047], [61.16048, 49564.722656], [67.054962, 49581.648438], [69.03392, 5537.731934], [69.067398, 3369.46582], [69.07058, 47530.605469], [70.06562, 5378.330078], [71.086182, 25285.605469], [72.045067, 64810.527344], [79.054787, 30981.568359], [80.050262, 3105.858887], [81.07045, 175615.03125], [83.08606, 104623.085938], [84.044899, 59788.851562], [85.028969, 22980.302734], [85.101517, 10676.763672], [86.060287, 6221.152832], [90.05545, 2924.605225], [91.054672, 12556.787109], [92.548103, 5601.675293], [92.554192, 12263.672852], [93.070267, 63234.570312], [95.049347, 2721.524902], [95.085907, 257605.46875], [95.090973, 2860.527344], [95.092422, 2593.325928], [96.044617, 19877.908203], [97.028702, 16052.317383], [97.095619, 4390.744141], [97.101547, 54491.421875], [98.060532, 16321.129883], [102.055054, 10906.351562], [103.054718, 4559.214844], [105.070129, 105428.40625], [107.085747, 92002.039062], [108.044243, 3069.703857], [109.028793, 2834.8479], [109.093513, 4613.75], [109.101387, 209617.671875], [109.107483, 3660.553467], [111.117027, 40523.636719], [114.055107, 17656.466797], [115.038963, 5974.567871], [116.070381, 3033.784912], [119.085854, 15113.746094], [120.78688, 2849.891846], [121.064301, 6053.097656], [121.101196, 109255.5], [121.108009, 1695.833252], [123.107521, 3508.202637], [123.116768, 93339.398438], [125.132263, 19459.056641], [126.054787, 43690.886719], [127.03862, 18852.460938], [130.064728, 3392.821289], [131.085327, 2748.101807], [133.101089, 18421.212891], [135.116684, 160801.03125], [135.124939, 2751.249512], [137.132141, 46817.457031], [144.065323, 108336.132812], [144.078568, 3192.953857], [145.049026, 10752.439453], [145.07547, 5905.096191], [147.116516, 31091.830078], [149.119873, 4209.146484], [149.132278, 176012.09375], [149.144547, 3944.438232], [149.150208, 3110.135742], [151.075485, 13518.172852], [151.14801, 26225.740234], [159.116653, 3756.452148], [161.132172, 27632.978516], [162.075775, 420604.84375], [163.147873, 110162.6875], [165.163528, 18757.619141], [168.101288, 5107.614746], [175.147797, 19206.0], [177.163452, 47012.003906], [179.179123, 14100.063477], [180.086304, 48779.148438], [189.163544, 33051.285156], [191.179245, 12703.038086], [193.195099, 20780.578125], [203.179245, 48591.164062], [205.194504, 16002.963867], [206.096802, 3247.254395], [207.209702, 14876.576172], [210.127213, 71662.484375], [217.194565, 22077.539062], [219.210617, 10119.807617], [220.01445, 2586.383301], [221.10614, 3609.272949], [221.226379, 5146.099609], [224.143677, 4348.083008], [230.096756, 3610.635986], [231.209946, 8871.955078], [233.106628, 11465.408203], [233.225601, 6001.29248], [234.114624, 10662.024414], [239.095779, 3321.906494], [245.105164, 3194.907959], [245.225845, 9848.254883], [247.123306, 12180.589844], [247.242569, 7457.818848], [248.117905, 3345.066895], [249.138916, 3503.057861], [255.209396, 3931.856689], [259.242065, 7241.499512], [261.256989, 22873.146484], [275.27243, 15011.071289], [289.288361, 8287.948242], [297.620422, 3259.75708], [315.301361, 3746.97168], [327.184021, 6892.333496], [338.176788, 10819.810547], [341.199158, 20697.916016], [354.195984, 4302.829102], [362.513672, 2846.805176], [371.366211, 64031.085938], [429.232269, 7399.556152], [465.403412, 3561.960205], [482.680328, 2607.732422], [490.302734, 3603.237549], [511.405853, 5077.024414], [514.423279, 6430.03418], [532.43457, 1361880.625], [532.599731, 7645.712891], [550.325562, 43053.613281], [550.445129, 912105.25], [557.79187, 3500.130127]], "ms2_explained_intensity": 0.7814}, {"metadata": {"COMPOUND_NAME": "glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "550.446000", "EXACTMASS": "549.439", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:1781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427412", "EXTRACTSCAN": "2026", "SCANS": "915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "915", "FORMULA": "C33H59NO5", "INCHIAUX": "SQVKFBNZUGFWLC-DOVHVZPTSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-0r03-2953040000-0f52eaa6e6de39b9430b"}, "peaks": [[51.023819, 3570.599365], [55.055, 13203.94043], [57.070599, 8677.542969], [59.159481, 19269.246094], [60.045219, 17372.505859], [61.143318, 9544.355469], [61.14674, 70423.835938], [61.160568, 23093.375], [67.054977, 30639.494141], [68.050041, 3735.36499], [69.034119, 4588.811523], [69.070587, 25718.367188], [70.065971, 3661.78833], [71.086151, 8956.890625], [72.045067, 35359.535156], [76.942207, 2993.667725], [77.039337, 6824.832031], [79.054832, 89436.539062], [79.059242, 6106.033691], [81.07045, 93562.554688], [83.086037, 51868.441406], [84.044937, 58006.804688], [85.029099, 15873.982422], [85.101486, 5135.942383], [85.298439, 3090.679688], [91.050148, 2815.977051], [91.05468, 126220.625], [92.550087, 16234.21875], [93.070183, 34079.351562], [93.104134, 2988.432373], [95.049553, 28456.738281], [95.060753, 7051.854492], [95.079781, 5155.106934], [95.085899, 133156.171875], [96.044693, 10396.125977], [97.028748, 7190.940918], [97.101517, 28677.423828], [98.060257, 19035.701172], [103.054527, 81087.992188], [103.061241, 4032.479248], [104.062332, 10538.166992], [105.045937, 7550.133301], [105.051773, 4374.523438], [105.055298, 14580.774414], [105.070137, 2390815.0], [105.084953, 14065.454102], [106.065529, 25759.117188], [107.078506, 3629.587158], [107.085693, 60312.578125], [108.044739, 3710.762207], [109.101402, 105980.382812], [109.109093, 4792.53418], [111.117088, 20251.683594], [112.087387, 7721.975098], [114.055206, 10076.625], [115.03907, 3098.586426], [115.054298, 14709.535156], [117.057442, 28221.914062], [117.06987, 18826.425781], [118.065163, 33039.773438], [119.072357, 3485.762939], [119.085747, 10696.736328], [120.080849, 14241.961914], [121.039864, 3250.828125], [121.065018, 5037.233398], [121.10125, 66922.1875], [121.107826, 1945.354858], [123.055733, 3864.940186], [123.11689, 51873.230469], [125.132698, 8803.821289], [126.054718, 31902.130859], [127.039101, 9914.553711], [130.064987, 45762.171875], [131.072708, 7600.309082], [131.085419, 3071.806396], [132.068192, 26712.523438], [132.080719, 98211.445312], [132.090393, 5761.378906], [133.075989, 22374.25], [133.100876, 8191.263184], [135.116608, 79818.046875], [137.017273, 2961.264648], [137.08696, 3152.197998], [137.132202, 21532.957031], [137.577301, 3531.944336], [144.06546, 52896.238281], [144.080048, 4763.620117], [145.051025, 3960.933594], [145.066559, 3745.464355], [145.075806, 264739.125], [145.100037, 4623.227539], [146.083801, 40124.601562], [146.095306, 5039.615234], [147.116684, 18826.201172], [149.132309, 85736.085938], [151.075409, 10471.884766], [151.14769, 16917.275391], [158.083893, 4362.399902], [159.091476, 58704.683594], [159.115646, 3504.168213], [160.07605, 3277.822998], [161.132126, 16177.357422], [162.061859, 6687.311523], [162.075775, 214924.234375], [163.147812, 53357.53125], [164.355423, 2991.397217], [165.06868, 2975.859131], [165.163849, 10426.887695], [166.077621, 4295.06543], [167.085342, 6013.708984], [172.086609, 5536.262695], [173.094177, 3111.685059], [175.148132, 13226.333984], [177.16333, 26985.537109], [178.076828, 6368.951172], [179.179535, 7172.630859], [180.085495, 64467.945312], [181.10083, 8798.358398], [189.163055, 17934.142578], [191.084732, 11830.388672], [191.177872, 4897.464844], [193.101273, 17155.925781], [193.19548, 10521.926758], [194.096344, 3661.44165], [195.116776, 9465.609375], [203.179291, 25344.070312], [204.079132, 5157.111816], [205.088364, 8302.09668], [205.194809, 9460.500977], [206.096344, 7455.365723], [207.210556, 12682.272461], [208.111252, 37126.246094], [210.085968, 11170.178711], [210.095139, 10699.928711], [210.111664, 23433.371094], [210.127304, 1778239.875], [211.130325, 12618.936523], [217.194672, 13855.663086], [218.095993, 27432.017578], [219.104599, 3491.095459], [219.210388, 7585.816406], [220.111588, 154236.0625], [220.133728, 5927.644043], [222.127457, 21487.126953], [223.135544, 12892.431641], [224.14241, 6418.682129], [231.210144, 6083.624023], [232.111145, 6488.947266], [233.224533, 3626.500244], [235.122101, 15142.825195], [236.130157, 50673.183594], [237.138107, 90892.148438], [237.16243, 3236.24292], [238.14563, 6884.344727], [245.227631, 4378.857422], [247.242371, 5299.598145], [249.137985, 105319.085938], [250.14563, 19389.138672], [251.153992, 4303.330078], [259.239868, 6217.608398], [261.257446, 9001.749023], [275.274292, 3931.332764], [298.15799, 19103.150391], [300.173645, 115654.21875], [312.175293, 6230.616211], [324.173279, 27271.291016], [341.200256, 1243053.5], [341.2854, 7255.552246], [342.203491, 13703.667969], [368.211212, 65525.042969], [371.365753, 28384.357422], [404.230896, 4305.677246], [429.230713, 6549.147461], [430.281006, 3428.112549], [478.41098, 6869.673828], [496.431366, 6798.662598], [501.218597, 3327.671631], [532.434631, 369328.03125], [532.499756, 4561.837891], [548.303772, 9180.4375], [550.318848, 1307657.125], [550.444641, 451104.90625], [550.543518, 3652.722412], [551.321228, 16282.904297]], "ms2_explained_intensity": 0.779}, {"metadata": {"COMPOUND_NAME": "Tryptamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "529.451000", "EXACTMASS": "528.444", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H56N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-13,24-26,29,31-34,38-39H,8-10,14-23H2,1-5H3/t26-,29?,31+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427413", "EXTRACTSCAN": "2027", "SCANS": "916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "916", "FORMULA": "C37H56N2", "INCHIAUX": "NLSCQYIMZQYMTR-YXDFUAPPSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-002f-1902030000-6ea55a7f5fb57f67bb74"}, "peaks": [[51.33762, 29611.25], [55.055019, 244891.46875], [57.070721, 222229.625], [58.822849, 70031.164062], [58.82449, 237500.375], [58.827751, 2114821.0], [60.746361, 40427.042969], [64.371597, 31334.855469], [65.039337, 34604.621094], [67.054893, 520412.375], [68.047112, 44277.609375], [68.050201, 489337.9375], [69.070572, 603758.0], [70.062134, 55992.84375], [70.065804, 967512.25], [71.086258, 301561.34375], [71.282883, 32152.074219], [79.054832, 525793.4375], [80.050087, 104361.804688], [81.065529, 81626.335938], [81.070427, 1936961.5], [82.065628, 97204.203125], [83.086067, 703888.5], [84.081284, 86324.320312], [85.101448, 141220.46875], [86.161598, 41482.972656], [89.039261, 41790.492188], [91.05468, 543996.1875], [92.028214, 37127.410156], [92.550194, 220316.578125], [93.070267, 1166884.375], [95.049294, 73014.023438], [95.085907, 2716611.5], [95.090607, 43956.292969], [96.081093, 149659.4375], [97.101578, 624542.1875], [98.096893, 58333.203125], [99.592491, 51611.160156], [103.054871, 56177.886719], [105.070107, 1544599.5], [105.077164, 91828.898438], [106.159607, 47315.046875], [107.078346, 49433.722656], [107.08577, 1581076.5], [109.101357, 1930750.75], [109.109093, 60007.984375], [110.096581, 544566.9375], [111.116966, 443436.90625], [112.096497, 40551.617188], [112.111961, 47590.675781], [115.053833, 215350.40625], [117.057114, 117306.46875], [117.069977, 1082888.5], [118.065262, 559943.6875], [119.076973, 50393.5], [119.085564, 1508964.875], [119.092117, 30506.019531], [121.101181, 1169839.375], [122.096718, 73591.101562], [123.116951, 920780.9375], [124.112457, 62402.847656], [125.132378, 147229.328125], [129.069519, 77561.242188], [130.064972, 58275.875], [131.085342, 595487.5625], [132.080505, 682506.5625], [132.360489, 57533.152344], [133.101013, 1796118.25], [135.106186, 66606.085938], [135.116669, 2222849.75], [136.112228, 130325.070312], [137.132202, 394659.78125], [142.064926, 86274.117188], [143.0728, 619398.6875], [143.085266, 157425.609375], [144.050583, 138420.625], [144.0569, 391734.25], [144.061783, 327238.1875], [144.080582, 52478828.0], [144.09938, 219570.875], [144.104202, 385742.1875], [144.117691, 84624.8125], [145.064697, 267787.125], [145.100952, 957990.0625], [147.116592, 2174702.0], [147.12854, 75321.65625], [149.132217, 1167996.25], [151.14801, 270643.15625], [155.06102, 206441.15625], [155.072113, 61475.21875], [156.080627, 237568.234375], [156.091949, 44196.039062], [157.10054, 119021.296875], [159.09137, 1471031.375], [159.116455, 1132439.75], [159.129166, 91099.203125], [160.07576, 53917.796875], [161.107559, 561358.375], [161.132156, 2783862.5], [163.147537, 517604.96875], [165.163803, 171155.203125], [170.09613, 1677154.75], [170.110718, 68614.234375], [171.116669, 159371.421875], [173.132172, 668890.8125], [175.147873, 1033885.5], [177.163727, 179546.234375], [178.15889, 104242.28125], [179.179108, 163935.109375], [182.0961, 213850.84375], [185.131973, 203692.1875], [187.147949, 625007.875], [189.163406, 398463.71875], [190.158798, 168487.359375], [191.178635, 145427.625], [192.173859, 222232.953125], [193.195099, 269931.28125], [199.122665, 2156606.0], [199.147385, 167132.546875], [201.163651, 541892.3125], [203.179352, 309836.4375], [204.174225, 145961.515625], [205.194901, 187013.15625], [207.210541, 185084.75], [213.163239, 314247.46875], [215.178909, 610810.3125], [217.195251, 200514.203125], [218.189819, 110634.03125], [219.209763, 258166.859375], [221.224838, 55122.375], [227.179367, 133324.921875], [229.195038, 340647.0], [230.190598, 106927.03125], [231.209274, 85829.929688], [232.204834, 115764.5], [233.2258, 282019.25], [241.171936, 47892.664062], [241.194427, 193776.4375], [243.210068, 301114.96875], [244.206345, 59817.0], [245.2258, 119722.484375], [246.220749, 54704.121094], [247.241409, 187637.96875], [255.210434, 167304.875], [257.226074, 278214.53125], [258.221649, 48057.546875], [259.241455, 243012.515625], [261.257538, 84416.585938], [271.240875, 54907.261719], [273.255768, 203626.796875], [285.257324, 52206.4375], [287.272888, 115944.117188], [299.271606, 59088.246094], [301.288208, 91391.140625], [313.288757, 62549.191406], [315.304016, 71290.851562], [325.289185, 250638.921875], [327.303711, 118988.320312], [341.319061, 862283.625], [343.333374, 49627.601562], [367.334839, 1000648.1875], [369.312439, 32647.84375], [369.350616, 1469747.5], [370.346375, 110127.476562], [371.364777, 56019.761719], [386.376801, 1769189.375], [398.377014, 18213654.0], [398.484528, 119668.992188], [412.390808, 95046.585938], [446.872192, 52661.371094], [512.424072, 65655.679688], [529.282898, 262225.125], [529.318542, 148371.96875], [529.450195, 39467184.0], [529.615356, 283427.84375], [529.662048, 88915.953125]], "ms2_explained_intensity": 0.7337}, {"metadata": {"COMPOUND_NAME": "Taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "494.365000", "EXACTMASS": "493.359", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3,(H,31,32,33)/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427414", "EXTRACTSCAN": "2028", "SCANS": "917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "917", "FORMULA": "C29H51NO3S", "INCHIAUX": "XWURGJGPOGIPKF-KZSQEHGRSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00ke-3921100000-6229c0e6847b4cf7b43e"}, "peaks": [[50.7327, 1787.859741], [54.929352, 5901.786621], [55.05489, 7339.105469], [57.070499, 7327.303711], [60.408588, 1638.432861], [61.13427, 1777.855591], [67.054871, 14539.390625], [69.070557, 18577.230469], [71.086037, 7805.949219], [71.793747, 1893.268921], [75.845558, 1737.70813], [76.837471, 1963.192261], [79.054733, 12748.771484], [81.065689, 2627.146729], [81.070473, 67313.28125], [83.086067, 21352.242188], [85.101517, 4176.53125], [87.942284, 1704.996704], [91.054497, 13530.866211], [92.552933, 20123.597656], [93.070343, 31737.320312], [93.73201, 1704.073975], [95.049629, 1817.140137], [95.085953, 69032.539062], [97.10154, 18438.0], [100.151756, 1945.43042], [105.063423, 2117.19873], [105.070183, 30444.988281], [107.085747, 32322.257812], [108.011421, 6344.379883], [109.101433, 54782.332031], [111.116913, 13142.323242], [119.085587, 39542.324219], [121.101196, 34500.121094], [123.116814, 21625.591797], [125.132042, 4870.927734], [126.021942, 76160.523438], [126.031258, 4037.426758], [131.085373, 6161.036133], [133.101166, 41183.101562], [135.116684, 73690.320312], [137.132034, 8583.827148], [145.100967, 13931.0], [147.116608, 102756.664062], [149.132324, 44344.300781], [151.1474, 9492.842773], [159.116486, 19268.945312], [161.132233, 95851.664062], [163.14772, 17927.167969], [164.037216, 27406.271484], [165.163452, 6868.518066], [166.420425, 1921.728271], [173.132339, 10066.34668], [175.147827, 41508.535156], [177.163452, 6923.880859], [179.179321, 5897.638184], [187.148026, 12518.038086], [189.163544, 14894.216797], [191.17897, 2726.061768], [193.194336, 9111.836914], [200.154999, 2172.817627], [201.163391, 17527.914062], [203.179489, 16407.8125], [205.194183, 9294.148438], [207.210434, 4004.522949], [215.178513, 22273.699219], [217.194702, 10200.958008], [219.210022, 11208.240234], [221.224976, 4685.55127], [223.062576, 2276.109375], [229.195511, 10792.6875], [233.225266, 15475.786133], [235.244003, 3184.619873], [243.210541, 24266.994141], [245.226135, 4107.605957], [247.240875, 10203.911133], [257.226105, 14797.868164], [259.241241, 16973.167969], [261.257965, 2383.035156], [273.257599, 12497.53125], [285.25885, 2302.860352], [287.273193, 12631.384766], [313.287964, 3101.995605], [327.30423, 3256.376709], [369.350647, 181585.40625], [494.364227, 112180.578125], [494.446442, 8121.348145]], "ms2_explained_intensity": 0.8532}, {"metadata": {"COMPOUND_NAME": "Taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+NH3+H]+", "IONMODE": "Positive", "PEPMASS": "511.392000", "EXACTMASS": "493.359", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C29H51NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3,(H,31,32,33)/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427415", "EXTRACTSCAN": "2029", "SCANS": "918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "918", "FORMULA": "C29H51NO3S", "INCHIAUX": "XWURGJGPOGIPKF-KZSQEHGRSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-014i-3923100000-0fd8edc0568044200ec3"}, "peaks": [[52.597099, 1676.932739], [54.929291, 4454.72168], [55.05497, 2205.984863], [57.070591, 3886.040283], [62.481041, 1601.704712], [64.885612, 1788.721436], [67.05481, 7577.604492], [69.070702, 9340.336914], [71.086067, 6066.538086], [73.337936, 1690.232178], [74.056229, 1904.849854], [78.233887, 1828.662842], [79.054764, 6697.167969], [81.07045, 51896.734375], [83.085983, 14719.188477], [85.102043, 3109.027832], [91.054611, 5224.616699], [92.548988, 6414.394043], [92.555229, 5599.237305], [93.070236, 14756.469727], [95.085991, 31314.386719], [97.101532, 9877.68457], [99.720108, 1947.420532], [105.070068, 20068.283203], [107.085831, 19261.285156], [108.011299, 4273.328613], [109.101387, 34679.742188], [109.425987, 1938.702148], [111.117073, 8082.279785], [119.085709, 16267.167969], [121.10141, 19206.292969], [123.116577, 12734.932617], [125.132507, 3869.986572], [126.013008, 3480.664062], [126.021927, 58273.214844], [127.460419, 2123.212891], [129.804352, 1854.256714], [130.531158, 2354.70874], [131.085312, 4444.272949], [133.10112, 20936.134766], [135.116562, 42416.542969], [137.132065, 8506.018555], [142.032974, 3014.108398], [145.101028, 7996.479492], [147.116592, 69274.664062], [149.13237, 28080.212891], [151.147766, 5552.857422], [159.116653, 6646.65332], [161.132248, 61996.726562], [161.799622, 2045.215576], [163.147629, 7884.385254], [164.037308, 9732.124023], [165.163254, 6968.415527], [173.132767, 4138.383301], [175.14772, 32347.125], [177.16452, 3137.177979], [179.179153, 4418.375], [179.326996, 2268.823242], [187.148193, 5947.226562], [189.16333, 13119.02832], [193.194763, 4065.115479], [201.163101, 9377.885742], [203.179169, 11049.44043], [205.194855, 3682.185791], [207.209732, 3042.083008], [215.178345, 13271.245117], [217.194382, 6439.979492], [219.210495, 9089.130859], [229.19487, 7817.347168], [233.22644, 10046.907227], [243.209793, 17384.705078], [245.225357, 4500.178711], [247.241669, 4883.001953], [255.206818, 2126.22876], [257.22583, 10898.350586], [259.241241, 11365.249023], [273.257233, 8642.541016], [287.272278, 8153.943848], [313.288361, 3233.632812], [369.350525, 228344.640625], [426.374878, 2662.302002], [494.292053, 4423.557617], [494.365021, 100181.132812], [511.385162, 2233.656738]], "ms2_explained_intensity": 0.9463}, {"metadata": {"COMPOUND_NAME": "L-DOPA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "568.434000", "EXACTMASS": "567.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9,14,20,22-23,25-31,37-39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427416", "EXTRACTSCAN": "2030", "SCANS": "919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "919", "FORMULA": "C36H57NO4", "INCHIAUX": "YWCWONKAOZIIKC-SOPRRDILSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-00l2-3900020000-6520a5eee62f63b6389b"}, "peaks": [[52.482189, 1602.272095], [53.861389, 1818.040405], [55.05497, 9399.429688], [57.070621, 8154.132812], [59.460941, 1895.54834], [61.157349, 2954.612305], [63.15937, 17750.673828], [67.051559, 2518.078857], [67.054932, 24527.701172], [69.070618, 18217.103516], [71.086098, 9320.519531], [79.054947, 15200.046875], [79.650124, 1766.868652], [81.065659, 5265.209961], [81.07048, 120298.734375], [82.07357, 2488.331055], [83.08596, 30483.841797], [85.101646, 6106.234375], [91.054909, 8111.171387], [92.550957, 9612.897461], [93.070267, 38220.4375], [95.079697, 3677.687744], [95.085907, 105417.242188], [96.089394, 3306.968018], [97.101486, 23242.765625], [105.070358, 13839.270508], [107.049423, 6076.984375], [107.085693, 44322.921875], [109.101433, 74859.984375], [111.044403, 8566.548828], [111.116676, 14849.908203], [119.085777, 8986.086914], [121.039352, 10600.330078], [121.101212, 50064.960938], [123.116737, 42548.199219], [124.080879, 5629.836914], [124.11969, 2674.585693], [125.076729, 54651.769531], [125.08506, 4282.930176], [125.132568, 7769.691406], [131.084717, 2721.604004], [133.101181, 13221.551758], [135.043854, 38343.484375], [135.116653, 61634.003906], [136.119736, 2184.753662], [137.07666, 11435.431641], [137.132202, 15325.734375], [138.066162, 25648.345703], [139.038788, 49613.183594], [139.04892, 4315.808105], [145.101212, 4356.172363], [147.116364, 27496.246094], [148.11998, 4253.007812], [149.122131, 2088.439697], [149.132294, 66324.703125], [151.092148, 3650.567383], [151.148392, 10432.422852], [152.070328, 139939.5625], [159.116501, 4623.870605], [161.132217, 23016.310547], [163.038559, 13402.522461], [163.066116, 3959.541992], [163.147827, 39181.019531], [164.062241, 56463.71875], [164.075302, 3961.873047], [165.107468, 3318.801514], [165.163773, 10702.609375], [165.718872, 2557.046875], [173.133057, 3019.907227], [175.148499, 10668.103516], [176.151184, 2811.31543], [177.163757, 16794.630859], [179.123962, 3133.284424], [179.179672, 8210.78418], [181.049179, 104291.851562], [182.073349, 3213.402832], [189.163498, 15694.704102], [191.178848, 7667.30127], [193.195267, 9543.722656], [198.05687, 4118.588867], [198.061142, 2669.912842], [198.075775, 173526.875], [201.164093, 4034.697266], [203.178925, 19310.210938], [205.139175, 2944.798828], [205.194275, 12180.65625], [207.210129, 5241.662109], [215.179749, 3088.89624], [217.194962, 9151.166992], [219.21019, 4916.149902], [219.79715, 2153.171143], [221.226196, 2709.592529], [231.211258, 2899.344971], [233.226334, 4108.230469], [243.209915, 3202.268799], [245.226715, 7088.020996], [247.241989, 4052.004395], [259.242371, 6167.451172], [261.256897, 8807.634766], [273.25827, 2315.575928], [275.273529, 8315.103516], [289.28949, 5237.11084], [369.353577, 11047.335938], [370.354187, 7072.408691], [371.36438, 36091.664062], [413.358002, 21120.597656], [519.936279, 2421.844482], [527.342651, 33493.851562], [532.407104, 11596.775391], [550.416748, 48151.703125], [568.434692, 339177.15625], [575.177673, 2664.079346]], "ms2_explained_intensity": 0.7236}, {"metadata": {"COMPOUND_NAME": "L-DOPA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "568.435000", "EXACTMASS": "567.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C36H57NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9,14,20,22-23,25-31,37-39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:1970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427417", "EXTRACTSCAN": "2031", "SCANS": "920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "920", "FORMULA": "C36H57NO4", "INCHIAUX": "YWCWONKAOZIIKC-SOPRRDILSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]", "SPLASH": "splash10-0gc0-2913000000-9324ccab85c57f5d1e79"}, "peaks": [[55.055099, 15818.078125], [57.070759, 15541.25], [67.051468, 2766.681885], [67.054947, 30740.865234], [67.058228, 4487.229004], [69.033989, 2371.038818], [69.067413, 2964.484131], [69.07061, 38568.265625], [71.086273, 20253.603516], [79.054787, 44360.574219], [81.07045, 106677.335938], [83.086014, 32453.289062], [85.10154, 7560.986816], [91.049179, 4544.483398], [91.054672, 59523.527344], [92.062592, 2320.924805], [92.549263, 7925.532715], [92.555557, 4628.201172], [93.064507, 4360.88623], [93.07029, 87973.484375], [94.077911, 12430.129883], [95.049553, 20859.066406], [95.085907, 183091.875], [95.090683, 1827.109375], [97.065132, 3547.151855], [97.101501, 26178.242188], [100.854584, 2669.76416], [102.054817, 3257.468994], [103.054024, 3457.455811], [105.070107, 93522.0], [107.042542, 4237.591309], [107.04937, 59110.648438], [107.078293, 4070.770508], [107.085732, 88296.078125], [108.057297, 14188.801758], [108.09388, 5425.995117], [109.064888, 10171.396484], [109.101387, 72718.632812], [111.080627, 6467.825195], [111.116783, 16863.898438], [115.054733, 4498.623535], [117.070091, 35247.609375], [118.077797, 13551.160156], [119.049217, 36077.960938], [119.085564, 54101.105469], [120.093102, 9177.509766], [121.064857, 36385.386719], [121.10125, 70648.296875], [122.072578, 10911.305664], [122.108704, 3663.666992], [123.043831, 2540.109131], [123.080597, 30217.845703], [123.116707, 34702.183594], [125.132378, 10016.323242], [128.062515, 5523.941895], [129.06958, 28134.15625], [130.077469, 3914.895264], [131.08551, 54197.792969], [132.09314, 3944.520996], [133.064713, 9335.749023], [133.101028, 77209.335938], [134.071884, 3077.808594], [134.108826, 11123.419922], [135.043701, 4642.255859], [135.080307, 15127.55957], [135.116684, 94065.148438], [136.088074, 40508.382812], [137.059799, 20282.771484], [137.095932, 6891.168457], [137.131958, 13174.048828], [138.066772, 8217.321289], [139.074951, 4367.640137], [139.111649, 3481.809082], [141.069717, 15393.102539], [142.077438, 9616.961914], [143.073853, 4163.805176], [143.085373, 81947.523438], [144.092957, 7473.336426], [145.06459, 3801.990967], [145.100983, 60205.820312], [147.080444, 20316.349609], [147.116623, 50626.449219], [148.124405, 4218.614746], [149.09584, 11786.598633], [149.132309, 63132.066406], [151.075104, 711221.8125], [151.148117, 10081.865234], [153.090073, 3348.880859], [155.085083, 23124.361328], [156.093201, 19673.648438], [157.100952, 72111.007812], [158.108673, 42369.269531], [159.080139, 18970.597656], [159.116638, 76809.851562], [160.124588, 5564.467285], [161.095886, 61852.722656], [161.132294, 33606.089844], [162.103836, 4226.304688], [163.111572, 8168.05127], [163.147705, 31646.142578], [164.119446, 5771.692383], [165.163696, 10401.870117], [166.08548, 2690.422607], [167.070023, 49685.195312], [168.087143, 6862.540527], [168.101654, 214173.5625], [168.116425, 3812.61084], [169.100632, 18068.759766], [170.108612, 4287.822266], [171.116318, 35122.964844], [172.124496, 3583.143311], [173.095795, 8989.55957], [173.131805, 27272.90625], [175.111847, 26071.425781], [175.147491, 17832.142578], [176.119278, 8162.98584], [177.127167, 9416.876953], [177.163467, 22021.287109], [179.107132, 4057.932617], [179.179245, 5246.391113], [183.116852, 24341.228516], [184.096695, 20392.408203], [184.123123, 3185.52002], [185.13237, 28430.445312], [187.11145, 8864.666016], [187.147491, 27132.390625], [189.126923, 10072.149414], [189.163589, 10444.915039], [191.141495, 2810.709229], [191.17923, 15786.294922], [193.120422, 3145.444824], [193.194656, 10757.260742], [197.132355, 23376.078125], [198.138916, 3111.602051], [199.148178, 23531.365234], [200.03096, 3631.800049], [201.126785, 8742.078125], [201.163254, 20133.294922], [203.142471, 6480.369141], [203.179474, 5877.324707], [205.194946, 9202.94043], [206.20195, 6535.097656], [207.21051, 6936.400879], [211.147736, 51476.910156], [212.155441, 3190.110352], [213.162811, 22498.048828], [215.14212, 15244.287109], [215.177673, 12423.398438], [216.151749, 4200.489746], [217.158615, 7202.783691], [217.194885, 3818.03833], [219.210403, 9080.570312], [225.163559, 10623.125], [226.171707, 3014.540527], [227.179474, 11140.043945], [229.158264, 37845.679688], [229.194839, 5826.765137], [230.166611, 5331.059082], [231.210342, 5698.588379], [233.225647, 5398.201172], [239.179108, 11512.780273], [243.173706, 12173.408203], [243.209442, 9168.116211], [245.225555, 19813.867188], [246.233505, 6247.378906], [247.241638, 62036.839844], [252.18483, 3175.757324], [253.194031, 29461.292969], [255.2108, 4447.25], [257.190002, 6014.401855], [257.226105, 5853.738281], [259.241943, 5062.662109], [261.25769, 8415.269531], [262.267181, 3220.401855], [269.22467, 2974.977051], [271.205048, 22566.302734], [271.24173, 6755.611816], [273.258331, 5104.558594], [281.226593, 7996.160156], [289.252563, 5220.584473], [289.285492, 3606.911865], [299.235626, 6205.855469], [303.269318, 3967.657471], [309.256409, 3538.845215], [312.279541, 3627.501221], [313.287964, 15966.604492], [325.286926, 4178.516113], [327.267059, 5117.102051], [330.284943, 2884.791748], [339.302917, 3126.511963], [341.318939, 5830.428223], [351.303589, 26624.320312], [355.297394, 29892.414062], [356.306305, 135890.578125], [356.341553, 4381.744141], [365.319427, 13810.408203], [366.327209, 128551.851562], [366.365082, 2277.685303], [367.334442, 14849.518555], [369.31424, 469821.46875], [380.546722, 3088.170166], [383.32962, 7015.566406], [384.337494, 325119.34375], [384.388428, 5313.844238], [550.433777, 3393.370117], [568.454895, 5585.800293]], "ms2_explained_intensity": 0.9645}, {"metadata": {"COMPOUND_NAME": "Histamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.431000", "EXACTMASS": "479.424", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53N3/c1-22(2)7-6-8-23(3)28-11-12-29-27-10-9-24-19-25(34-18-15-26-20-33-21-35-26)13-16-31(24,4)30(27)14-17-32(28,29)5/h9,20-23,25,27-30,34H,6-8,10-19H2,1-5H3,(H,33,35)/t23-,25?,27+,28-,29+,30+,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:1252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427418", "EXTRACTSCAN": "2032", "SCANS": "921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "921", "FORMULA": "C32H53N3", "INCHIAUX": "GMGCLOHDOOIBBS-RJCXIOINSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-001i-4910700000-10c978992edcd8a8e98d"}, "peaks": [[53.039421, 259885.390625], [53.3769, 376832.71875], [53.378231, 1777872.75], [53.381088, 13131271.0], [55.05508, 2183479.25], [55.64003, 210831.90625], [57.070679, 1649078.125], [65.039497, 269078.6875], [67.054962, 4832952.5], [68.050171, 769171.875], [69.045464, 416673.40625], [69.070602, 4762555.0], [71.086243, 2877149.25], [79.054863, 4064686.0], [79.77845, 212555.421875], [81.045387, 188871.15625], [81.070473, 26901892.0], [81.074242, 455839.0625], [83.060921, 5779500.5], [83.086067, 6724042.5], [84.177689, 218213.0], [85.101646, 887834.5], [85.187569, 198051.09375], [91.054733, 4078576.5], [92.551773, 1384628.875], [93.045013, 312349.59375], [93.070297, 9815433.0], [95.049011, 270133.0], [95.050636, 462457.59375], [95.060783, 46534288.0], [95.085922, 21474598.0], [97.101547, 4265477.0], [105.070137, 8939149.0], [106.065353, 860606.75], [107.060753, 493787.90625], [107.08577, 10604970.0], [109.064194, 441649.5], [109.09359, 467121.875], [109.101387, 16817470.0], [110.071533, 4105658.0], [110.096062, 262606.40625], [111.11692, 2972046.75], [111.123543, 322702.78125], [112.087097, 82898984.0], [112.103157, 575154.3125], [117.070007, 657568.625], [119.08564, 9533943.0], [120.105042, 447905.78125], [121.07634, 374967.40625], [121.101257, 9350472.0], [123.116814, 7546181.5], [124.086937, 3268128.25], [125.132637, 1121266.625], [131.085342, 2055725.5], [133.076035, 965267.25], [133.093201, 149808.125], [133.101013, 10420844.0], [135.106308, 535022.25], [135.116714, 15099555.0], [137.132309, 2951819.25], [138.102646, 329558.5625], [139.147644, 381133.71875], [145.101059, 3169346.25], [147.104492, 416041.9375], [147.107513, 406923.40625], [147.116592, 24138638.0], [149.122299, 248825.984375], [149.132248, 9940672.0], [150.102386, 27913520.0], [151.147842, 1966346.0], [159.106171, 138206.8125], [159.116638, 4398783.0], [161.121323, 270362.53125], [161.132202, 21340168.0], [163.14772, 2958361.5], [164.116806, 292734.96875], [165.163925, 1750491.875], [171.115631, 323543.1875], [173.132339, 2771729.25], [175.13205, 310237.40625], [175.134384, 176645.71875], [175.147812, 9156080.0], [175.163193, 277883.65625], [177.163528, 1702942.0], [178.133713, 756217.625], [179.179596, 1453189.5], [185.131424, 287940.9375], [187.147934, 2764973.75], [189.163467, 3339182.75], [189.17984, 351482.0], [191.179474, 928364.9375], [192.147949, 259444.84375], [193.194778, 1526122.75], [195.392975, 255334.578125], [199.147308, 241149.34375], [201.163422, 4142948.75], [203.179016, 2424223.5], [205.195404, 1012761.625], [207.210709, 894324.0], [215.179077, 4857496.0], [217.195023, 2219877.75], [219.210495, 1776115.75], [219.781296, 220814.390625], [221.225983, 586668.5], [229.194794, 2358983.0], [233.226151, 2044905.0], [241.193375, 315012.84375], [243.210342, 3817729.25], [245.225327, 1046421.5625], [247.241898, 1824584.0], [255.21019, 386913.15625], [257.225952, 2304385.25], [259.241241, 2376795.5], [261.256775, 871517.75], [273.257019, 1612997.375], [275.272644, 291305.09375], [285.257935, 282470.96875], [287.272125, 1869272.125], [299.271759, 373064.90625], [301.287811, 411505.375], [313.288971, 485909.78125], [327.302124, 437214.1875], [345.125824, 218403.921875], [369.314545, 225994.625], [369.350616, 17766478.0], [398.377075, 2892685.25], [420.566498, 263017.34375], [439.916626, 235868.28125], [480.245758, 615433.25], [480.286865, 1830046.25], [480.315704, 1471228.875], [480.430084, 249079328.0], [480.545166, 1364126.5], [480.572968, 1722400.875], [480.614807, 608938.9375], [480.701569, 290183.125]], "ms2_explained_intensity": 0.6304}, {"metadata": {"COMPOUND_NAME": "Hydroxyproline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "500.409000", "EXACTMASS": "499.403", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C32H53NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h9,20-21,23-29,34H,6-8,10-19H2,1-5H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427419", "EXTRACTSCAN": "2033", "SCANS": "922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "922", "FORMULA": "C32H53NO3", "INCHIAUX": "DMZOCZWHJSEUEF-SAHXLXHQSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][S][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-001i-5922000000-5a1f522502102c1f1c58"}, "peaks": [[53.039379, 8765.023438], [53.713928, 4262.272949], [55.055069, 36720.378906], [55.6008, 10822.765625], [57.068699, 4004.254395], [57.070789, 53439.910156], [64.206413, 4293.689453], [65.039574, 6650.655273], [65.071716, 4989.499023], [67.055, 112384.070312], [68.050331, 33672.617188], [69.070602, 117924.078125], [71.086197, 77215.5], [79.050247, 6192.501953], [79.054848, 167025.59375], [81.060547, 10639.351562], [81.070473, 1962636.875], [83.081673, 3598.893311], [83.086067, 133187.609375], [85.101723, 46776.550781], [86.056412, 3480.895264], [86.060516, 235226.765625], [91.054588, 103581.132812], [92.55159, 37904.25], [93.070343, 257236.703125], [95.049561, 20524.738281], [95.085953, 462618.65625], [97.101532, 114699.789062], [105.070099, 238727.875], [105.077187, 11129.385742], [105.357986, 6122.693848], [107.078323, 9521.776367], [107.085777, 281367.5], [109.09362, 10730.484375], [109.101402, 411108.03125], [109.108963, 12468.978516], [111.117027, 108781.101562], [114.055054, 18909.117188], [117.070068, 15566.051758], [119.076813, 8558.161133], [119.085648, 218080.109375], [121.101227, 244300.765625], [123.00135, 5569.690918], [123.116852, 192530.28125], [125.132553, 56240.929688], [127.148163, 9811.125977], [131.085464, 45056.179688], [132.06543, 1419238.0], [133.093307, 5639.121094], [133.101074, 296224.25], [133.111298, 9583.144531], [134.737381, 5483.291016], [135.108063, 8673.928711], [135.116684, 410469.09375], [137.13237, 93670.054688], [139.148102, 13335.3125], [144.06546, 26808.576172], [145.100967, 83865.984375], [147.107224, 11575.625], [147.116592, 672156.0625], [149.119904, 9345.393555], [149.122879, 5463.967285], [149.132339, 320378.1875], [149.14447, 9595.201172], [151.147949, 74299.8125], [159.116608, 95617.710938], [161.132248, 572349.625], [163.147873, 107212.992188], [165.16362, 65342.132812], [173.132278, 77855.601562], [175.132004, 6528.458008], [175.135422, 5060.007324], [175.147827, 348353.6875], [175.163437, 10859.814453], [177.163513, 55927.140625], [179.178925, 66091.226562], [183.718781, 5130.581543], [187.147903, 81251.570312], [189.146011, 7330.85791], [189.149139, 3065.765625], [189.163483, 191679.984375], [191.179413, 43833.574219], [193.194748, 69048.265625], [201.163422, 124050.0625], [203.179001, 170681.59375], [203.196991, 10482.529297], [205.194641, 62002.472656], [207.210327, 49785.476562], [215.179123, 181189.359375], [217.194901, 87080.140625], [219.210495, 79647.96875], [221.226639, 20874.644531], [229.194641, 130776.453125], [231.210526, 19370.132812], [233.226059, 113265.71875], [235.241974, 14161.158203], [241.193008, 6867.848633], [243.210266, 237642.890625], [245.225708, 36705.339844], [247.241302, 68725.765625], [257.225525, 104035.351562], [259.241669, 114715.453125], [261.256683, 33675.453125], [271.241943, 13188.058594], [273.256958, 84249.257812], [275.273254, 14189.670898], [285.257629, 29577.279297], [287.272919, 119105.976562], [299.271942, 26532.664062], [301.289062, 47453.191406], [303.305847, 7833.186035], [313.287384, 33016.6875], [327.30188, 7604.341309], [337.201385, 6035.552734], [369.350647, 1525691.125], [460.511932, 5760.389648], [500.408234, 243619.265625], [523.167725, 5528.230957]], "ms2_explained_intensity": 0.9424}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.440000", "EXACTMASS": "489.433", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-14,25-26,29-33,36H,9-11,15-24H2,1-5H3/t26-,29?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427420", "EXTRACTSCAN": "2034", "SCANS": "923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "923", "FORMULA": "C35H55N", "INCHIAUX": "RCXFCNBBFMICSQ-ICDSIOHOSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-05ng-4921100000-8ab593f2907461267184"}, "peaks": [[50.016239, 238006.109375], [53.039459, 178214.984375], [54.490379, 476683.9375], [54.493271, 3373157.5], [55.05505, 2148831.5], [57.070709, 2721312.5], [65.039162, 227735.15625], [67.051582, 367349.6875], [67.05497, 5913356.0], [67.557663, 195378.765625], [69.066811, 336173.25], [69.070557, 5177006.0], [71.086243, 3232131.5], [74.380211, 223316.671875], [77.039017, 292445.65625], [79.054787, 5653295.0], [81.070442, 57444756.0], [81.074188, 902629.0625], [83.086052, 7095130.0], [85.101662, 2067179.125], [89.648956, 191455.140625], [91.054626, 4859337.5], [92.550598, 964702.25], [92.556648, 394406.15625], [93.07029, 10477240.0], [95.049606, 744570.75], [95.085907, 24572232.0], [96.612961, 233161.90625], [97.101501, 5527358.0], [97.424873, 216616.328125], [103.054443, 515202.65625], [105.070122, 41173120.0], [107.078293, 436490.5], [107.085732, 12417823.0], [109.064857, 391864.625], [109.093727, 466820.65625], [109.101357, 20400000.0], [109.109039, 575832.875], [111.117043, 5480680.0], [117.069778, 706362.0], [119.076889, 341434.15625], [119.085617, 11504144.0], [120.080833, 2123765.25], [121.092178, 351134.46875], [121.101219, 12196559.0], [122.096428, 17343270.0], [123.116821, 9187230.0], [123.125961, 213835.4375], [125.132401, 2599844.0], [126.725349, 193667.234375], [131.085434, 2540726.5], [133.101044, 12972171.0], [133.111252, 545488.375], [134.095963, 1068665.75], [135.116653, 19982410.0], [137.132248, 4130107.5], [137.142029, 365936.15625], [139.147736, 550574.625], [143.084747, 431225.8125], [145.100845, 3765853.0], [147.116577, 31530874.0], [149.119995, 302340.96875], [149.132278, 14646140.0], [149.14473, 406908.1875], [151.147827, 3306812.75], [159.116638, 5060875.0], [160.098038, 349760.0625], [160.101593, 230662.15625], [160.11174, 13465024.0], [161.132156, 28943048.0], [163.147751, 5426849.0], [165.163345, 2993767.5], [173.132202, 2779359.25], [175.147812, 13671928.0], [177.163422, 2481989.5], [179.179077, 2750284.5], [185.131851, 262908.5], [187.147812, 3627765.75], [189.163513, 6656016.5], [191.178574, 1405480.625], [193.194794, 2827648.25], [201.163452, 6103424.5], [203.17923, 5445903.0], [204.836807, 221753.28125], [205.194839, 2105156.25], [207.209839, 1458651.625], [215.179123, 7956912.5], [217.194504, 3936248.75], [219.210434, 3148649.5], [221.226318, 908880.0], [229.194534, 4680349.0], [231.210526, 842753.375], [233.225616, 4015483.75], [233.246613, 366999.71875], [235.242249, 603039.9375], [241.195328, 318361.28125], [243.189468, 168938.203125], [243.210205, 8358176.0], [243.235382, 485895.65625], [245.226669, 1324633.375], [246.172562, 208003.15625], [247.24115, 3078545.5], [257.225677, 3532699.0], [259.241364, 5022282.0], [261.257629, 1350148.5], [264.643829, 249827.765625], [271.241119, 472909.84375], [273.256866, 3424989.5], [275.272827, 407655.0], [276.424591, 239786.859375], [277.965179, 247962.390625], [285.257629, 599468.9375], [287.272736, 4179621.75], [299.272339, 702162.875], [301.287781, 1099405.25], [313.2883, 1256375.75], [327.303955, 651722.0625], [369.350555, 55228572.0], [490.292297, 355930.9375], [490.439453, 65676368.0], [490.493103, 1332013.875], [507.655975, 241155.640625]], "ms2_explained_intensity": 0.8556}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "490.440000", "EXACTMASS": "489.433", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H55N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-14,25-26,29-33,36H,9-11,15-24H2,1-5H3/t26-,29?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:3643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427421", "EXTRACTSCAN": "2035", "SCANS": "924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "924", "FORMULA": "C35H55N", "INCHIAUX": "RCXFCNBBFMICSQ-ICDSIOHOSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-3922700000-b48fc0afa34c66a11eb4"}, "peaks": [[69.070396, 3293.227051], [79.054558, 2872.487305], [81.070419, 30274.923828], [82.447304, 1693.534424], [83.085983, 4083.395264], [91.055077, 3480.94165], [92.554253, 5566.624023], [93.070259, 5037.809082], [95.085953, 12666.74707], [97.101349, 6468.951172], [105.070183, 21468.828125], [107.085854, 6153.309082], [109.101463, 10791.636719], [111.116928, 1849.499023], [114.514923, 2001.026367], [119.085693, 3612.286377], [120.080498, 2336.487305], [121.039597, 5178.223145], [121.101151, 7043.544434], [122.096413, 16384.216797], [123.116997, 4987.940918], [133.101135, 6758.499023], [135.116928, 10922.168945], [137.133484, 2045.607544], [138.065903, 4104.517578], [145.101379, 2747.887695], [147.116638, 19628.394531], [149.132355, 9462.513672], [151.14769, 2404.304932], [159.116577, 3090.12915], [160.11203, 11032.172852], [161.13205, 18094.896484], [163.147873, 2798.713135], [175.148178, 7137.653809], [177.163544, 2709.195068], [183.360107, 1924.296875], [187.148132, 3306.87915], [189.163849, 3858.504639], [201.164917, 3651.574707], [203.178802, 4895.842773], [215.179565, 5950.745605], [217.194855, 4061.659424], [229.194977, 2600.969971], [233.225769, 2764.034912], [243.210236, 5605.788086], [247.240585, 2579.931152], [257.22702, 2384.266846], [259.241425, 4176.813477], [273.256775, 4638.562988], [277.496246, 1872.499268], [287.273651, 2868.410156], [369.350708, 55368.027344], [381.352692, 2402.391602], [490.375763, 24486.162109], [490.43988, 139317.40625], [773.429688, 2161.154297]], "ms2_explained_intensity": 0.652}, {"metadata": {"COMPOUND_NAME": "3-methoxytyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "538.461000", "EXACTMASS": "537.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O", "INCHI": "InChI=1S/C36H59NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10,15,22,24-25,27-32,37-38H,7-9,11-14,16-21,23H2,1-6H3/t25-,27?,28?,29+,30-,31+,32+,35+,36-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427422", "EXTRACTSCAN": "2036", "SCANS": "925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "925", "FORMULA": "C36H59NO2", "INCHIAUX": "RRXYWDWVBOGRJV-KREQCGQOSA-N", "SELFIES": "[C][O][C][=C][C][Branch2][Branch1][#Branch1][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=C][C][=C][Ring2][Ring2][Ring2][O]", "SPLASH": "splash10-0f79-3900040000-74f0344aebc14e8b325c"}, "peaks": [[55.042099, 13834.896484], [55.052689, 22197.925781], [55.055069, 261554.25], [56.95406, 13820.927734], [57.070721, 223357.96875], [59.067421, 14733.650391], [59.68343, 13739.902344], [59.825562, 115964.992188], [59.82896, 852475.4375], [65.039337, 37586.84375], [66.292442, 15494.87793], [67.051567, 35255.105469], [67.054947, 550231.9375], [67.058594, 30050.642578], [69.070587, 476920.90625], [71.086151, 226572.203125], [77.039169, 24432.935547], [79.054817, 277838.96875], [81.070442, 1771986.5], [81.07412, 28922.988281], [83.086067, 991143.4375], [83.091118, 41316.398438], [85.101738, 91547.578125], [91.054657, 1049841.125], [92.548203, 62341.648438], [92.554848, 89590.671875], [93.070312, 656915.625], [95.049507, 292703.6875], [95.085938, 2723196.25], [97.095627, 35496.554688], [97.101547, 505050.0], [103.781609, 18042.847656], [105.070122, 127294.0625], [106.842987, 21545.078125], [107.078346, 38295.539062], [107.085777, 985084.3125], [107.093292, 28700.625], [109.057793, 16015.352539], [109.093697, 48730.625], [109.101387, 1982634.5], [111.117104, 312980.40625], [119.04921, 1376382.5], [119.061989, 25100.236328], [119.085541, 116731.578125], [121.064568, 25317.869141], [121.092201, 35585.640625], [121.101219, 1085682.375], [122.060364, 40000.683594], [123.080406, 68670.96875], [123.107468, 24611.257812], [123.116791, 861618.0625], [125.132362, 146088.640625], [127.020554, 18292.294922], [133.101044, 160437.890625], [134.611893, 31035.453125], [135.116653, 1447258.375], [136.051544, 199683.65625], [137.059372, 157949.96875], [137.13237, 388102.25], [137.141724, 16684.972656], [147.116837, 322247.90625], [147.604248, 17465.267578], [149.119766, 22677.492188], [149.132309, 1438021.125], [149.144653, 41746.742188], [151.049973, 119842.492188], [151.055725, 95332.9375], [151.066177, 282558.53125], [151.075134, 14609447.0], [151.095551, 62099.042969], [151.100418, 88408.476562], [151.107742, 35138.574219], [151.147675, 229314.328125], [159.393036, 18478.203125], [161.132462, 250655.046875], [163.137619, 13950.289062], [163.147751, 963828.3125], [165.090637, 29044.044922], [165.163498, 140728.734375], [166.085678, 99796.851562], [168.080307, 27435.365234], [168.087006, 40721.054688], [168.101608, 1347074.0], [175.147934, 144265.25], [177.163391, 356517.59375], [179.179306, 110047.6875], [189.163437, 327194.09375], [191.178986, 111941.796875], [193.194504, 140281.453125], [203.179047, 416279.0], [205.194672, 81651.5625], [207.21048, 110244.992188], [217.194489, 233164.25], [219.210495, 110677.789062], [221.226196, 40573.859375], [231.210953, 95859.828125], [233.226105, 40142.019531], [235.240356, 19715.025391], [245.224762, 102635.039062], [247.242096, 58625.808594], [249.257324, 18413.287109], [259.242615, 58843.027344], [261.255951, 125898.03125], [275.273132, 97794.320312], [289.289246, 58404.84375], [301.289001, 20171.564453], [303.2966, 23149.740234], [371.366272, 392082.09375], [388.392212, 74717.507812], [400.396179, 48984.796875], [402.498535, 18109.322266], [429.427155, 39464.855469], [538.288574, 112455.46875], [538.328918, 56563.746094], [538.46051, 16207546.0], [538.63031, 113148.53125]], "ms2_explained_intensity": 0.6681}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.455000", "EXACTMASS": "491.449", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-13,25-26,28-33,36H,9-11,14-24H2,1-5H3/t26-,28?,29?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427423", "EXTRACTSCAN": "2037", "SCANS": "926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "926", "FORMULA": "C35H57N", "INCHIAUX": "ZRNIVJXDKKKPFC-ZELPHVORSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0006-3900700000-9642e3a923c31978bec8"}, "peaks": [[53.039349, 104230.210938], [54.259399, 89599.140625], [54.712799, 239447.0625], [54.714279, 922728.25], [54.717232, 7463261.5], [55.055099, 1759759.625], [57.07069, 1483169.25], [67.051521, 238644.09375], [67.054993, 3552009.75], [67.058578, 171208.015625], [69.066856, 163790.453125], [69.070618, 3078147.25], [69.151108, 144454.828125], [71.08625, 1515492.75], [71.876747, 116233.023438], [73.440224, 109516.679688], [77.039253, 241165.359375], [79.054787, 2332773.25], [81.07048, 12242467.0], [81.074158, 170913.078125], [81.075638, 136197.109375], [82.073753, 392390.34375], [83.086098, 6913671.0], [83.091141, 270879.4375], [85.101936, 670291.4375], [90.568138, 105874.789062], [91.054863, 666413.1875], [92.553787, 438269.75], [93.070343, 4370286.0], [94.426109, 104540.429688], [95.049606, 367382.84375], [95.08596, 17620794.0], [95.092239, 337244.75], [97.101624, 3607419.25], [103.054466, 531767.4375], [105.070168, 55264108.0], [106.073402, 161958.984375], [107.078323, 198203.421875], [107.085777, 6449525.0], [109.10141, 13715366.0], [111.116997, 2147479.75], [119.08567, 985536.5], [120.081139, 433247.90625], [121.092339, 304435.875], [121.101257, 7615118.5], [121.110283, 173045.40625], [122.096489, 25840082.0], [123.116943, 6499936.0], [123.125931, 158292.984375], [124.120041, 125594.1875], [125.1325, 982338.1875], [133.101059, 1466955.625], [135.116684, 9257309.0], [137.132355, 2648476.5], [139.148117, 218659.59375], [146.095566, 147421.453125], [147.116684, 2653693.25], [148.120941, 189386.015625], [149.123474, 208953.703125], [149.13237, 10904914.0], [151.147995, 1510715.125], [152.980392, 134857.765625], [157.334106, 114206.828125], [161.132294, 1877457.5], [162.136124, 164713.34375], [163.137726, 134051.4375], [163.147903, 6451277.0], [165.163361, 930522.5625], [175.147964, 1399155.125], [177.163589, 2456050.75], [179.179169, 681095.3125], [189.163651, 2257224.25], [191.179367, 817928.25], [193.19487, 1126096.25], [197.330826, 125727.804688], [203.179169, 3170098.25], [203.197113, 214807.765625], [205.19548, 746187.6875], [207.210739, 758841.5], [217.194763, 1790181.875], [219.210297, 590986.4375], [221.226761, 214551.84375], [231.210739, 620937.125], [233.225983, 249736.046875], [235.241287, 180629.296875], [245.225143, 684924.625], [247.241653, 511297.34375], [259.242401, 316413.65625], [261.258057, 1150656.75], [275.273743, 749933.875], [287.274323, 198294.9375], [289.288269, 486574.375], [301.288544, 181287.734375], [315.302917, 174398.359375], [370.355011, 378581.46875], [371.365601, 3233641.75], [410.139374, 135103.859375], [492.264618, 391805.625], [492.305847, 1020372.8125], [492.336182, 742311.25], [492.455231, 140271808.0], [492.574432, 794404.6875], [492.604248, 1032864.875], [492.646759, 295708.53125]], "ms2_explained_intensity": 0.5757}, {"metadata": {"COMPOUND_NAME": "Phenethylamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "492.455000", "EXACTMASS": "491.449", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C35H57N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-13,25-26,28-33,36H,9-11,14-24H2,1-5H3/t26-,28?,29?,30+,31-,32+,33+,34+,35-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:3631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427424", "EXTRACTSCAN": "2038", "SCANS": "927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "927", "FORMULA": "C35H57N", "INCHIAUX": "ZRNIVJXDKKKPFC-ZELPHVORSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-052f-5900400000-d40af2ec99f0d69067e8"}, "peaks": [[51.229061, 1535.074829], [52.770451, 1495.28894], [54.716961, 4352.396973], [55.054989, 5043.313477], [60.37706, 1485.146118], [67.054962, 5347.898438], [67.795677, 1674.092773], [69.070473, 7125.081543], [69.439941, 1452.372559], [71.086159, 4047.950195], [77.342583, 1598.053223], [79.054703, 3756.858154], [80.948471, 2484.094238], [80.952988, 1966.083862], [81.070419, 16571.025391], [83.08609, 9419.213867], [84.978081, 1982.190308], [91.054466, 3537.013184], [92.548347, 3932.975342], [92.554451, 5116.657227], [93.070312, 8038.322266], [93.753387, 1595.623291], [95.085968, 24409.070312], [97.10125, 5216.65625], [101.574074, 2089.910889], [105.063301, 3610.421143], [105.07016, 57874.246094], [106.415123, 1727.032471], [107.085907, 12281.235352], [107.092278, 2650.156982], [109.101257, 17924.996094], [110.060417, 3349.797852], [111.117126, 2379.698242], [119.085609, 2602.058105], [121.039803, 8828.673828], [121.101311, 10897.360352], [122.096428, 19726.060547], [123.116783, 7680.544922], [135.116592, 11730.848633], [137.132263, 3319.9104], [138.066193, 7181.139648], [147.116928, 4340.223633], [149.132233, 10881.337891], [151.148239, 2460.23584], [161.132263, 4578.405762], [163.147614, 8126.479492], [165.163696, 1896.945923], [175.14917, 2961.003906], [177.163849, 2030.166504], [181.035431, 1777.251099], [184.501083, 1897.524414], [189.163147, 3621.883057], [203.179321, 3485.415039], [207.798782, 1588.485718], [371.365631, 3760.656982], [383.476196, 2044.268311], [492.387482, 29102.347656], [492.454346, 85565.796875]], "ms2_explained_intensity": 0.5897}, {"metadata": {"COMPOUND_NAME": "Serotonin_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:1952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427425", "EXTRACTSCAN": "2039", "SCANS": "928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "928", "FORMULA": "C37H58N2O", "INCHIAUX": "QZTFVHJNTKMLGF-XTYHEAIZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0007-1902030000-f17f7a1b00f59e8da9f1"}, "peaks": [[50.548019, 1824.657471], [53.399799, 1974.433228], [55.054878, 11652.635742], [57.070469, 11045.87793], [58.827721, 7125.568848], [60.825432, 9582.413086], [60.828899, 70074.609375], [63.183788, 2296.888428], [67.054977, 18004.001953], [68.05011, 12980.527344], [69.070557, 24956.560547], [70.062187, 3195.161865], [70.065804, 42475.097656], [71.086014, 12293.362305], [73.873962, 2406.003174], [77.039787, 3222.482422], [79.054802, 22624.900391], [81.065712, 3035.137939], [81.070473, 71872.421875], [83.082077, 2599.477783], [83.086121, 28738.544922], [84.081078, 3591.750244], [85.04969, 2412.842529], [85.101578, 6946.241211], [91.054512, 24275.511719], [92.553413, 8915.783203], [93.070236, 43447.382812], [95.049896, 3276.296631], [95.085922, 106992.703125], [95.09127, 1867.901489], [96.081261, 2829.985352], [97.101509, 28137.107422], [98.096649, 2473.782959], [105.070107, 62042.804688], [107.085777, 67921.507812], [109.101349, 64309.308594], [110.096672, 28491.123047], [110.104057, 3991.78125], [111.116913, 18238.53125], [115.054367, 7922.696777], [117.070007, 56747.972656], [118.06501, 31361.042969], [119.085548, 52758.835938], [121.101067, 51318.988281], [122.096542, 3759.05249], [123.116943, 29822.607422], [125.132118, 6273.518066], [131.085419, 29715.333984], [132.080765, 34910.023438], [133.101044, 71628.070312], [135.106232, 4071.088623], [135.116638, 83446.492188], [137.132126, 11363.922852], [143.072983, 32226.943359], [143.084106, 6097.114258], [144.050293, 5996.158203], [144.057251, 15544.84375], [144.080566, 2374746.25], [144.099106, 8759.775391], [144.104202, 17378.609375], [144.125519, 3234.851318], [145.065018, 12494.457031], [145.084061, 19147.015625], [145.100845, 36722.613281], [147.116623, 76899.773438], [147.128525, 4013.312012], [149.132126, 42701.53125], [151.147781, 6731.875488], [155.059937, 11750.676758], [156.080673, 3399.570557], [157.100876, 7421.431641], [159.091263, 8544.415039], [159.116531, 66115.460938], [161.107132, 29785.201172], [161.132126, 84489.726562], [163.147476, 19935.355469], [165.164215, 6533.104492], [170.096176, 12913.416016], [171.116608, 9291.286133], [173.13208, 31745.677734], [175.147842, 29713.650391], [177.163391, 8211.258789], [178.158615, 6098.804688], [182.095093, 2977.230713], [185.132431, 8885.480469], [187.147751, 23465.359375], [189.162842, 13056.493164], [190.158737, 4709.712402], [191.180023, 4514.741699], [192.174698, 6446.50293], [193.19519, 13293.673828], [199.123215, 12741.310547], [199.147919, 11067.084961], [201.163254, 22029.244141], [203.179413, 11225.976562], [204.17601, 3194.177246], [205.19487, 7548.344727], [207.211334, 5199.797363], [213.163544, 15952.061523], [215.179092, 21266.302734], [217.195435, 8557.868164], [219.209656, 6123.394043], [227.179047, 9075.769531], [229.194412, 10648.055664], [231.211227, 4153.883789], [233.225327, 5288.59668], [241.19397, 6162.187988], [243.210495, 7955.634277], [245.226242, 3340.243408], [247.241379, 7551.255859], [255.210358, 9030.491211], [257.225677, 10693.731445], [259.24173, 8807.822266], [273.257538, 6638.097168], [285.258789, 4328.302246], [286.251678, 3045.691406], [287.27359, 4172.270996], [301.287048, 5546.734863], [315.304321, 3059.891113], [325.288757, 8765.982422], [341.319061, 36393.894531], [367.334747, 50079.789062], [369.350464, 37945.476562], [370.345825, 5368.584473], [386.378204, 20547.564453], [398.271545, 4898.326172], [398.376984, 829421.1875], [404.385803, 12671.875], [412.394501, 3339.886475], [416.387451, 197829.1875], [450.61557, 3236.385254], [475.134155, 2847.315186], [512.421692, 3224.202148], [529.449829, 131822.46875], [530.427917, 3102.204834], [547.460571, 1277863.75], [547.632019, 8824.367188], [550.145508, 2817.251953]], "ms2_explained_intensity": 0.7913}, {"metadata": {"COMPOUND_NAME": "Serotonin_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427426", "EXTRACTSCAN": "2040", "SCANS": "929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "929", "FORMULA": "C37H58N2O", "INCHIAUX": "QZTFVHJNTKMLGF-XTYHEAIZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0005-1902040000-53d7a2a34cbad0dd7087"}, "peaks": [[51.023788, 3069.245117], [55.055012, 7414.102051], [57.070511, 7462.704102], [58.82753, 5257.310547], [60.825581, 5851.669922], [60.828918, 72102.507812], [63.228821, 2339.899414], [65.981033, 2413.73877], [67.055031, 12278.208008], [67.057808, 2168.450928], [68.050194, 12319.352539], [69.07058, 14266.981445], [70.062241, 2645.781494], [70.065842, 42991.980469], [71.08606, 8633.306641], [79.054893, 17193.550781], [79.258614, 2477.49707], [80.050209, 3534.006836], [81.07048, 66066.34375], [83.08609, 22177.103516], [84.081284, 2467.436768], [85.101547, 4426.804688], [90.623894, 2311.563721], [91.054649, 18974.857422], [92.548393, 8254.486328], [92.555054, 7685.566406], [93.070328, 43154.316406], [94.065804, 2254.912354], [95.049782, 3498.936768], [95.08593, 80076.367188], [96.081268, 5384.945801], [97.101624, 17633.9375], [105.070152, 42208.773438], [107.085808, 57833.6875], [109.101349, 53481.027344], [110.096817, 27001.128906], [111.117081, 12779.982422], [115.05381, 5047.34668], [117.057281, 3867.991943], [117.069931, 40513.296875], [118.065376, 18870.796875], [118.086166, 11896.879883], [119.085648, 48633.386719], [121.101357, 36572.886719], [122.096672, 4540.986816], [123.116882, 27459.533203], [123.439339, 2531.227539], [125.132301, 5581.783691], [128.061508, 2822.662842], [130.000854, 2504.019775], [131.085449, 22594.222656], [132.080704, 23429.261719], [133.091553, 4485.999512], [133.101151, 71342.070312], [135.106277, 3710.395508], [135.116669, 86714.5625], [137.132324, 9665.452148], [143.073151, 23624.349609], [143.084213, 4244.104492], [144.057205, 13112.993164], [144.061752, 9729.814453], [144.080643, 1889071.5], [144.099472, 11695.103516], [144.104065, 12841.186523], [145.064087, 11092.311523], [145.084122, 19500.583984], [145.101059, 31055.232422], [147.105728, 4604.038086], [147.116608, 61735.078125], [149.132278, 30331.357422], [151.148102, 5637.671875], [155.06012, 7675.630859], [156.080917, 4253.059082], [157.100922, 9226.573242], [159.091705, 13731.803711], [159.116821, 43639.628906], [160.120239, 2493.873535], [161.107422, 27820.03125], [161.132248, 87808.28125], [162.110229, 4347.012695], [163.147995, 16789.097656], [165.163879, 5479.461426], [170.096069, 25407.363281], [171.11705, 7177.842285], [173.132294, 26915.125], [175.147873, 28766.136719], [177.163818, 7626.133301], [178.158539, 4374.502441], [185.132431, 8831.59375], [187.148117, 22585.128906], [189.163605, 13759.012695], [190.159531, 3800.032471], [191.179459, 4938.718262], [192.173889, 5331.158203], [193.194977, 12423.546875], [199.122635, 24334.238281], [199.147964, 11007.040039], [201.163467, 21851.783203], [203.180161, 12538.083984], [204.174362, 3102.074219], [205.195236, 7863.194824], [207.210953, 7006.645508], [213.163589, 9760.348633], [215.179382, 21983.480469], [217.195282, 7124.910156], [219.210098, 10931.786133], [227.178879, 6184.37207], [229.194824, 14771.397461], [230.189117, 3472.813232], [233.226608, 8490.045898], [241.194885, 5935.287109], [243.210571, 8926.810547], [245.225998, 5600.238281], [247.241608, 5174.668457], [255.210358, 7371.581055], [257.225952, 11146.545898], [259.241577, 9913.589844], [272.237762, 3249.347168], [273.258087, 5124.901855], [285.257172, 5060.957031], [286.252228, 4561.459961], [301.288605, 4182.291016], [313.285858, 4362.151367], [325.287018, 13439.791016], [341.319214, 37365.914062], [367.334717, 52789.472656], [368.336212, 4366.141113], [369.34967, 52284.613281], [370.344543, 7390.389648], [386.377625, 41519.601562], [398.377167, 789817.4375], [404.387421, 16718.164062], [416.331726, 5386.97168], [416.38739, 89382.203125], [451.678223, 2926.232178], [529.4505, 125624.570312], [530.439209, 2553.393311], [539.862915, 2857.509766], [547.460815, 1309161.75], [547.63269, 9124.404297]], "ms2_explained_intensity": 0.7478}, {"metadata": {"COMPOUND_NAME": "Serotonin_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "547.461000", "EXACTMASS": "546.455", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427427", "EXTRACTSCAN": "2041", "SCANS": "930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "930", "FORMULA": "C37H58N2O", "INCHIAUX": "QZTFVHJNTKMLGF-XTYHEAIZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]", "SPLASH": "splash10-0007-1901130000-387186e22624f1af934a"}, "peaks": [[51.833469, 2231.095947], [55.054901, 11915.131836], [57.07056, 9590.902344], [60.82542, 10120.549805], [60.828899, 86100.382812], [67.055, 22263.634766], [68.050003, 4281.772949], [69.07058, 29173.708984], [70.065804, 15596.364258], [71.08606, 12257.720703], [71.089409, 2105.396973], [77.039131, 2848.866211], [79.054817, 17262.171875], [81.070427, 93439.835938], [83.086082, 36165.046875], [85.101753, 5081.31543], [91.054573, 22018.177734], [92.547699, 4902.281738], [92.554024, 20072.748047], [92.700996, 2583.282471], [93.070267, 43994.351562], [95.049553, 2697.291992], [95.085953, 119219.257812], [97.101677, 31513.865234], [103.054764, 4879.352051], [105.070107, 61768.972656], [107.08577, 63058.21875], [109.06517, 4664.325195], [109.101372, 82268.765625], [110.096817, 3799.355225], [111.116943, 19219.466797], [115.05439, 7503.314453], [117.070053, 45855.867188], [118.065231, 28416.019531], [119.076958, 2849.23584], [119.085587, 62032.738281], [121.101219, 54261.917969], [123.080589, 3676.863037], [123.116783, 40668.949219], [125.132431, 8955.178711], [127.05381, 3346.307373], [131.085678, 18325.736328], [132.08049, 26845.273438], [133.101059, 66137.320312], [135.116653, 101757.0], [137.132278, 16548.691406], [143.0728, 30554.207031], [143.083405, 5062.244141], [144.056717, 20651.599609], [144.061676, 13161.991211], [144.080582, 2786879.5], [144.099182, 16170.797852], [144.103973, 17274.658203], [144.111008, 7445.118164], [144.123917, 3563.332031], [144.924332, 3412.772705], [145.064194, 7897.506348], [145.083725, 13812.931641], [145.100998, 36515.023438], [147.116486, 80268.03125], [149.132248, 62862.375], [151.147736, 11847.142578], [155.060043, 8250.999023], [157.100693, 4073.556396], [159.116379, 53355.070312], [161.107147, 102338.546875], [161.13205, 120733.5625], [163.147598, 29314.919922], [165.163834, 5591.049316], [171.116501, 4434.158203], [173.132492, 26593.244141], [175.111389, 3025.833496], [175.147949, 48787.441406], [177.126892, 4401.058594], [177.163727, 13257.211914], [179.180176, 6189.993164], [185.132721, 5887.625488], [187.147949, 21177.712891], [189.163574, 32901.195312], [191.178665, 4418.09668], [193.195221, 10841.414062], [199.148682, 7593.393066], [201.163681, 33477.652344], [203.179306, 32074.505859], [205.195038, 11934.522461], [207.210495, 8218.651367], [213.163605, 11503.113281], [215.179092, 46854.664062], [217.195358, 16433.984375], [217.817535, 2820.64502], [219.210358, 12006.936523], [227.179916, 4863.019043], [229.194412, 14214.853516], [231.211273, 5552.762695], [233.225891, 10284.217773], [241.195145, 4708.39209], [243.209641, 21105.259766], [245.226105, 7987.152832], [247.241455, 7355.036133], [255.210144, 8978.400391], [257.225067, 13487.201172], [259.241913, 15170.753906], [261.25824, 5788.51709], [271.241577, 5381.654297], [273.257843, 12472.867188], [275.272461, 3361.702393], [285.256348, 3690.031494], [287.272888, 14351.597656], [301.288086, 4110.121582], [313.288208, 7387.350098], [313.800293, 2943.260742], [325.287567, 3881.60791], [341.31955, 7267.554688], [367.334778, 34543.804688], [368.336975, 3115.635742], [369.350525, 104791.539062], [369.398163, 4989.407715], [385.345581, 160113.03125], [387.362457, 2883.052979], [398.376953, 174272.375], [398.454529, 3768.15918], [404.389069, 15805.826172], [416.387604, 646143.8125], [430.402222, 5613.681641], [512.422363, 7383.72168], [529.448975, 22034.408203], [530.436279, 6293.275391], [547.281311, 17426.462891], [547.46051, 1593201.375], [547.63208, 10630.351562]], "ms2_explained_intensity": 0.7643}, {"metadata": {"COMPOUND_NAME": "5-hydroxytryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "589.435000", "EXACTMASS": "588.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H56N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h9-10,14,21-24,27,29,31-33,35,39-41H,6-8,11-13,15-20H2,1-5H3,(H,42,43)/t24-,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427428", "EXTRACTSCAN": "2042", "SCANS": "931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "931", "FORMULA": "C38H56N2O3", "INCHIAUX": "BVAQSXRRRCCHOB-QZMPXTQASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-00kb-3931000000-e8825d28aefcaaad4225"}, "peaks": [[53.039261, 3872.929199], [55.055, 15410.751953], [57.070721, 16114.237305], [57.53619, 2243.714355], [59.86602, 2153.249756], [65.492508, 2676.029785], [67.051559, 3372.812256], [67.054947, 33803.640625], [69.07058, 45127.46875], [71.086227, 23437.519531], [71.408287, 2368.388428], [77.039253, 2592.968506], [79.054787, 34116.339844], [80.96669, 2288.130859], [81.070442, 254400.875], [81.074677, 2872.442871], [83.081482, 4400.838867], [83.086067, 54108.011719], [85.101723, 13545.483398], [91.054626, 37849.746094], [92.553299, 23739.830078], [93.064583, 3731.884766], [93.070343, 77487.015625], [95.049477, 4772.297363], [95.07975, 6239.871582], [95.08593, 172341.578125], [97.101509, 42223.847656], [105.063316, 5006.408691], [105.070107, 92279.859375], [107.078377, 3616.749756], [107.085762, 95779.929688], [107.092087, 1838.504272], [109.101357, 160809.515625], [109.109154, 3391.296631], [111.117012, 42947.175781], [117.069778, 6299.776855], [119.085617, 88487.453125], [120.080521, 2961.133789], [121.101227, 90380.070312], [121.108047, 1793.329712], [123.116837, 66374.578125], [125.132439, 17285.6875], [131.085403, 18675.771484], [131.573746, 2707.299316], [133.101013, 95858.765625], [134.059799, 18705.074219], [135.116653, 167484.421875], [135.124725, 2542.154541], [137.132217, 36952.792969], [139.147827, 4240.128418], [144.080673, 7613.664062], [145.101028, 35011.101562], [147.104492, 6302.371094], [147.116577, 298131.15625], [148.075424, 64154.613281], [149.120056, 2744.946777], [149.132294, 132826.78125], [149.144424, 2926.472656], [151.148102, 27842.865234], [153.888641, 2348.26709], [158.059845, 3522.53833], [159.06723, 3096.495605], [159.116623, 41723.394531], [160.075439, 22495.195312], [161.112579, 3626.436768], [161.132172, 244713.1875], [162.04451, 1580.674927], [162.054565, 89513.585938], [163.147675, 40576.347656], [165.163574, 26965.767578], [173.132507, 22209.458984], [175.147842, 129531.414062], [175.163559, 4224.59375], [177.163452, 19128.599609], [179.179382, 21387.826172], [185.131958, 2851.536621], [186.054535, 8841.975586], [187.147797, 33981.125], [189.163391, 55046.042969], [191.179245, 10980.130859], [193.194595, 19734.947266], [201.16333, 45990.261719], [203.179031, 50204.992188], [204.065186, 273924.65625], [205.194382, 25522.162109], [207.210892, 9358.795898], [215.178909, 59282.140625], [217.194565, 29508.234375], [219.210312, 31687.814453], [221.091476, 105186.421875], [221.112885, 5350.654785], [221.225433, 7202.667969], [229.194595, 34736.554688], [231.210068, 6174.291504], [233.092163, 7538.095703], [233.225677, 34532.867188], [235.240997, 4882.429199], [243.21048, 57896.390625], [245.225281, 12672.112305], [247.241684, 27516.728516], [257.225403, 39816.0625], [259.241425, 42545.328125], [261.257416, 9673.429688], [273.256805, 29397.068359], [275.273529, 2739.608398], [285.258148, 5856.303711], [287.272461, 34021.117188], [299.2724, 7026.690918], [301.288422, 4041.58667], [313.286987, 9030.890625], [327.304077, 4998.032715], [369.350555, 482582.96875], [557.432983, 4106.939941], [563.021118, 2895.11499], [572.407288, 4975.947266], [575.446838, 5069.79541], [589.434937, 45573.71875]], "ms2_explained_intensity": 0.9447}, {"metadata": {"COMPOUND_NAME": "5-hydroxytryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "589.435000", "EXACTMASS": "588.429", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C38H56N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h9-10,14,21-24,27,29,31-33,35,39-41H,6-8,11-13,15-20H2,1-5H3,(H,42,43)/t24-,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427429", "EXTRACTSCAN": "2043", "SCANS": "932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "932", "FORMULA": "C38H56N2O3", "INCHIAUX": "BVAQSXRRRCCHOB-QZMPXTQASA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C]", "SPLASH": "splash10-0gw0-2941020000-cb110d241f2ff4b762d1"}, "peaks": [[53.875519, 2099.547852], [55.052608, 2213.153564], [55.055031, 18769.845703], [56.274879, 2458.357666], [57.070709, 17808.771484], [60.917149, 2146.589844], [65.488853, 4728.785645], [65.492599, 60251.851562], [66.973824, 2282.77002], [67.054993, 42252.851562], [67.06707, 2095.521729], [67.893517, 2164.052246], [68.050003, 6880.284668], [69.070618, 43539.179688], [70.065872, 2779.472656], [71.086128, 18086.566406], [74.788231, 2396.961182], [75.726158, 3071.89624], [77.039459, 3053.586914], [79.054817, 39916.125], [81.070427, 228868.09375], [83.081497, 3568.561523], [83.086052, 51974.371094], [85.101486, 12322.085938], [91.049393, 2967.300781], [91.054657, 48429.914062], [92.549149, 16734.589844], [92.555794, 9001.22168], [93.064636, 4843.094727], [93.070328, 101072.210938], [95.049217, 3208.628662], [95.085899, 184878.578125], [97.101433, 40855.046875], [103.054222, 5786.506836], [103.536797, 2366.674561], [104.933594, 2847.904541], [105.070107, 113510.5], [106.065002, 10262.206055], [107.0783, 3985.309326], [107.085777, 103965.640625], [109.101387, 152590.609375], [109.109093, 5136.237793], [111.116951, 35361.78125], [112.039513, 6217.047363], [114.055206, 22401.367188], [115.054237, 7840.703125], [117.057083, 4158.59082], [117.069977, 8446.50293], [119.076958, 4628.179199], [119.085571, 109993.648438], [120.080551, 7588.481445], [121.101219, 82589.796875], [123.108757, 3843.51001], [123.11692, 63099.460938], [125.132156, 12262.038086], [130.065063, 4877.441895], [131.048416, 7136.695801], [131.085434, 29757.998047], [132.080856, 15029.828125], [133.051895, 9775.648438], [133.101044, 104084.085938], [134.059875, 126219.460938], [134.068253, 2126.725342], [134.070312, 4403.220703], [135.116653, 187150.515625], [137.132278, 24976.626953], [139.14653, 3040.109619], [145.100998, 48623.082031], [146.059799, 114658.09375], [146.071487, 4926.966309], [147.116608, 201097.5], [147.128876, 5935.244141], [147.133759, 4037.85376], [147.355225, 3723.340576], [148.075424, 316823.875], [148.084717, 6131.397461], [149.132309, 88446.710938], [150.054321, 18779.224609], [151.14801, 16910.773438], [154.085968, 10877.350586], [157.100861, 4839.246094], [158.059845, 37398.261719], [159.067245, 11171.885742], [159.116669, 54953.417969], [160.03891, 5354.358398], [160.075363, 109511.976562], [161.11235, 3958.376953], [161.132187, 256707.421875], [162.054626, 482712.875], [163.147781, 32427.390625], [165.163559, 14480.964844], [169.064346, 2700.070557], [171.116577, 7850.197754], [172.075119, 12861.938477], [173.132156, 32065.947266], [175.086319, 32717.787109], [175.147812, 92506.414062], [176.069702, 3572.18335], [177.163055, 19629.972656], [179.178452, 11084.192383], [184.076019, 4104.172852], [185.084076, 3093.115723], [185.131729, 5843.490723], [186.054733, 49726.90625], [186.091034, 54363.039062], [187.147797, 30173.023438], [189.163498, 35233.050781], [190.158539, 2432.821533], [191.178268, 9997.611328], [193.194397, 18398.814453], [198.091599, 4363.661621], [199.147552, 5962.095215], [201.163422, 44275.570312], [202.15834, 2915.158691], [203.179031, 28046.435547], [204.065155, 979434.4375], [205.19458, 15380.132812], [207.21022, 8189.154297], [213.163986, 5858.283691], [215.117584, 6909.800781], [215.178757, 46886.554688], [217.194519, 19470.207031], [219.210861, 21172.298828], [221.091568, 141956.578125], [221.225449, 2882.030273], [229.194672, 25782.808594], [231.210373, 5112.015137], [233.225723, 15468.52832], [243.21022, 35082.136719], [243.232758, 4599.500977], [245.225494, 9068.049805], [247.241745, 12252.304688], [248.165695, 2972.097412], [255.211838, 4267.879395], [257.225922, 24284.673828], [259.10733, 66547.15625], [259.241638, 17291.855469], [261.257263, 5390.614258], [262.179413, 4354.160645], [271.241364, 5230.375977], [273.256836, 11707.706055], [275.271942, 3567.171631], [285.257111, 2865.978271], [287.273468, 16348.588867], [290.210876, 2859.274414], [299.273163, 4107.068359], [301.287415, 6752.004883], [313.286926, 5932.424805], [325.287354, 4062.779785], [327.303986, 6297.970703], [330.242889, 4100.533203], [341.317688, 7578.1875], [367.333618, 26112.853516], [369.350586, 206901.265625], [386.330261, 5288.08252], [386.377472, 74094.070312], [386.426575, 4811.239258], [396.361511, 44881.332031], [398.375732, 3397.525391], [442.366699, 282374.84375], [444.382965, 19684.537109], [461.522583, 3719.075195], [543.429871, 10566.082031], [589.434937, 1077748.75], [589.624268, 6304.146484]], "ms2_explained_intensity": 0.8258}, {"metadata": {"COMPOUND_NAME": "2-aminophenol_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.419000", "EXACTMASS": "479.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H53NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h10-13,22-24,26,28-31,34-35H,6-9,14-21H2,1-5H3/t23-,24?,26?,28+,29-,30+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:3250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427430", "EXTRACTSCAN": "2044", "SCANS": "933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "933", "FORMULA": "C33H53NO", "INCHIAUX": "FKJKPVPLMKVFNV-FFUARGFZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03e9-3910100000-027c0db2e858c0afe9ee"}, "peaks": [[53.039471, 13928.067383], [53.375729, 13427.262695], [53.379871, 234841.078125], [55.05265, 26728.451172], [55.05508, 247035.796875], [57.070721, 255770.0], [58.387581, 11918.654297], [58.7104, 13225.250977], [65.039268, 73074.710938], [67.054977, 529761.75], [69.066788, 22201.28125], [69.070633, 544089.375], [71.082657, 24484.394531], [71.086273, 284372.125], [79.05484, 264488.5], [81.070488, 1884623.875], [81.074112, 33763.261719], [83.086113, 1129262.25], [85.101723, 185873.25], [91.054527, 73925.90625], [92.044373, 19657.851562], [92.04998, 281228.09375], [92.548157, 54266.328125], [92.55471, 99176.429688], [93.033867, 29933.332031], [93.064468, 32985.742188], [93.070381, 653203.5625], [93.074989, 9989.364258], [95.049782, 24647.970703], [95.085968, 2854719.75], [96.08918, 17323.697266], [97.101593, 743279.3125], [99.116707, 14771.375], [105.070213, 116386.828125], [107.078346, 31796.056641], [107.085823, 946061.8125], [108.044647, 42540.757812], [109.052589, 218521.390625], [109.101463, 2180140.0], [109.61834, 13655.21875], [110.044563, 57358.398438], [110.060333, 11080616.0], [110.076286, 74752.640625], [111.044144, 92311.453125], [111.109306, 31193.830078], [111.117073, 705001.0], [119.085678, 120973.507812], [120.102562, 14485.996094], [121.101288, 1317358.25], [121.110382, 23735.408203], [123.107727, 27475.275391], [123.11689, 1246174.25], [123.126106, 36861.574219], [125.132492, 380542.25], [133.101105, 161765.453125], [135.11673, 2096652.75], [137.132355, 692817.4375], [137.143311, 28921.828125], [139.147949, 75190.976562], [147.116653, 344834.53125], [148.076096, 90553.25], [149.078934, 41349.304688], [149.13237, 2419100.0], [151.14801, 563681.9375], [153.163376, 19550.902344], [153.737701, 13694.044922], [157.600845, 14559.021484], [161.132111, 267615.875], [163.137726, 33056.46875], [163.147873, 1588788.875], [165.16362, 449065.9375], [174.0914, 54516.40625], [175.095215, 30181.449219], [175.147888, 267934.21875], [177.149734, 14428.449219], [177.163498, 785301.5], [177.179367, 27522.292969], [179.16423, 10753.494141], [179.179245, 291725.375], [184.898834, 18895.798828], [189.146072, 21115.257812], [189.150833, 10490.018555], [189.163513, 570114.4375], [191.17926, 303430.46875], [193.194839, 341595.0625], [193.210922, 27097.441406], [201.162582, 16224.696289], [203.159927, 33285.898438], [203.17923, 899198.3125], [205.194901, 347304.21875], [207.210434, 340325.4375], [217.194733, 475847.75], [219.210373, 285531.8125], [221.225998, 125368.789062], [223.063477, 25956.324219], [225.044022, 31994.949219], [231.210251, 331615.59375], [231.232544, 24552.349609], [233.2258, 95660.6875], [235.241882, 89298.546875], [243.211349, 27329.199219], [245.226044, 316791.90625], [247.241425, 162779.953125], [249.258072, 35339.699219], [257.226929, 24288.378906], [259.241608, 182922.75], [261.257355, 398108.3125], [273.257355, 41007.417969], [275.27301, 249196.640625], [287.272827, 46863.839844], [289.288513, 151380.328125], [299.060333, 28101.066406], [301.28775, 76582.875], [303.304382, 22630.851562], [315.30545, 76586.132812], [329.319702, 44444.078125], [371.366394, 2295254.5], [372.371216, 22492.439453], [480.418579, 4886449.0]], "ms2_explained_intensity": 0.8447}, {"metadata": {"COMPOUND_NAME": "2-aminophenol_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.419000", "EXACTMASS": "479.413", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C33H53NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h10-13,22-24,26,28-31,34-35H,6-9,14-21H2,1-5H3/t23-,24?,26?,28+,29-,30+,31+,32+,33-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "5-Cholesten-3-one_decarboxylic acid.mzML:scan:3522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427431", "EXTRACTSCAN": "2045", "SCANS": "934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "934", "FORMULA": "C33H53NO", "INCHIAUX": "FKJKPVPLMKVFNV-FFUARGFZSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-03di-2910100000-4b7f5476cf74312e631f"}, "peaks": [[51.024151, 3222.11499], [53.039398, 4038.50293], [53.37986, 54955.378906], [55.052681, 6111.572754], [55.055111, 73667.898438], [57.068138, 5005.73877], [57.070728, 64332.976562], [62.84269, 2978.669678], [65.039337, 42609.007812], [67.054993, 159496.125], [67.058594, 8861.955078], [68.292679, 3661.472168], [69.070633, 132225.15625], [71.08622, 74826.679688], [71.97345, 3606.238037], [79.054817, 79483.726562], [80.050034, 8765.453125], [81.07048, 517158.6875], [81.07412, 8389.716797], [83.086121, 243837.296875], [85.101723, 47626.53125], [91.054443, 28973.585938], [92.049957, 203598.671875], [92.549088, 12152.053711], [93.070358, 205682.984375], [95.049667, 8900.379883], [95.085983, 779981.0], [95.121536, 3653.121582], [96.089478, 4415.838379], [97.101578, 178421.25], [105.070259, 36327.117188], [107.085861, 245419.8125], [107.0933, 4907.472168], [108.044563, 15857.691406], [108.088783, 3792.656982], [109.046051, 3871.07959], [109.052643, 65269.792969], [109.064217, 5397.824219], [109.101471, 540263.6875], [110.027199, 4757.510742], [110.044594, 29694.599609], [110.047882, 22884.431641], [110.060333, 5046780.0], [110.072548, 25965.697266], [110.076317, 33074.894531], [111.044197, 75458.234375], [111.117073, 160632.359375], [111.122963, 3440.901611], [119.085716, 32600.433594], [121.101273, 366649.25], [121.110283, 8070.959961], [123.10762, 7518.841797], [123.11689, 328533.375], [125.132507, 96275.96875], [133.101151, 48074.816406], [135.116745, 506750.6875], [136.119751, 5820.603027], [137.132339, 171425.921875], [137.143051, 4351.437012], [139.148178, 17344.689453], [147.116745, 97094.71875], [148.075424, 20129.289062], [149.078979, 9796.09668], [149.11998, 9168.128906], [149.13237, 574096.875], [151.147949, 138737.796875], [151.160095, 7610.262207], [153.16275, 6235.748535], [159.135223, 3620.955322], [161.132278, 65105.542969], [163.137619, 7596.3125], [163.147858, 374721.84375], [163.30072, 3577.99707], [165.163666, 103259.46875], [174.091431, 9006.514648], [175.095505, 4161.71582], [175.147873, 62032.449219], [177.151718, 2871.710449], [177.163528, 200777.65625], [177.179321, 7834.399902], [179.17926, 73824.640625], [189.163544, 123759.140625], [191.179214, 82182.320312], [193.195007, 87926.742188], [193.212662, 4670.23584], [196.625656, 4028.01709], [203.159897, 8959.382812], [203.179214, 188419.84375], [205.194901, 91743.773438], [207.210434, 87410.054688], [217.194748, 109838.789062], [219.210403, 62489.589844], [221.225571, 25255.509766], [225.042618, 6287.600586], [231.210495, 71563.265625], [233.22551, 24600.486328], [235.241776, 22216.853516], [243.209579, 6909.541016], [245.225906, 86208.023438], [247.241501, 38796.125], [249.25824, 12742.543945], [259.241882, 41810.070312], [261.25705, 96089.140625], [273.257782, 8943.600586], [275.272919, 71715.28125], [287.272278, 11518.552734], [289.288361, 35319.230469], [295.509186, 3838.157227], [299.064148, 6636.604492], [301.28891, 13074.730469], [315.303223, 17705.998047], [317.518372, 3628.877441], [329.319977, 10403.90332], [371.366455, 575293.0625], [480.418579, 1123909.0]], "ms2_explained_intensity": 0.8732}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.321000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(O)CC[C@H](N)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-14-17(29)4-7-21(26)23(30)31/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:1879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427432", "EXTRACTSCAN": "2046", "SCANS": "935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "935", "INCHIAUX": "IJACVMWEJLWHAG-VXZSSIAJSA-N", "FORMULA": "C25H42N2O4", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-000i-2910400000-ac7b97cc9a9539b39ab5"}, "peaks": [[51.982689, 21306.107422], [55.054958, 42451.113281], [61.797611, 19420.550781], [67.05484, 86241.429688], [67.383614, 24755.140625], [69.070549, 44069.011719], [74.024139, 88404.65625], [79.054703, 73280.117188], [81.066048, 37149.191406], [81.070427, 382170.46875], [83.085983, 101194.164062], [87.055763, 352320.53125], [88.039413, 29044.052734], [91.054497, 47958.015625], [92.552887, 122259.976562], [93.07029, 257684.3125], [95.085907, 443606.8125], [97.101608, 34325.078125], [105.070084, 127350.796875], [107.085823, 285702.03125], [109.101311, 289886.875], [116.034576, 101716.9375], [119.085732, 157300.375], [121.101151, 398602.78125], [121.109207, 39074.613281], [123.116631, 156857.234375], [133.05246, 26605.53125], [133.060562, 1868743.375], [133.101059, 211452.328125], [135.116577, 398882.25], [137.132492, 73743.8125], [147.116379, 232975.328125], [149.132187, 642606.375], [149.803741, 24206.099609], [159.117584, 34612.507812], [161.132172, 292220.8125], [163.147751, 349605.21875], [172.04187, 25393.429688], [173.130936, 35019.824219], [175.147858, 449612.59375], [177.163605, 120029.140625], [187.148239, 31128.287109], [189.163376, 340945.40625], [201.163498, 42992.121094], [203.17923, 235255.921875], [215.179489, 79163.039062], [217.193604, 28225.896484], [229.194199, 67807.679688], [259.241882, 67881.578125], [272.859406, 23864.181641], [285.256836, 520623.875], [297.518433, 25899.005859], [298.192291, 30939.40625], [376.282898, 124046.28125], [389.317749, 31475.970703], [407.298431, 27877.460938], [435.321136, 3333107.25]], "ms2_explained_intensity": 0.7222}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.322000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(O)CC[C@H](N)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-14-17(29)4-7-21(26)23(30)31/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427433", "EXTRACTSCAN": "2047", "SCANS": "936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "936", "INCHIAUX": "IJACVMWEJLWHAG-VXZSSIAJSA-N", "FORMULA": "C25H42N2O4", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-000i-2910600000-593f8c655caff4a32960"}, "peaks": [[67.055031, 50290.808594], [69.070488, 15678.077148], [69.241653, 9083.053711], [70.065842, 557057.625], [74.024269, 34333.574219], [79.054832, 51089.539062], [81.07045, 241625.671875], [83.086258, 50550.375], [87.055809, 129273.867188], [91.054604, 35537.023438], [92.549622, 39392.367188], [93.070427, 111624.75], [95.085953, 324195.125], [97.101509, 59538.894531], [105.070091, 88013.320312], [107.085747, 207947.21875], [108.837151, 11217.689453], [109.101387, 271006.875], [109.10878, 14016.461914], [115.086693, 162419.4375], [116.034523, 52376.1875], [116.07074, 989220.8125], [119.085587, 109073.851562], [121.093269, 19152.261719], [121.101334, 278050.28125], [123.116821, 140982.21875], [133.060654, 979175.3125], [133.101212, 146282.234375], [134.044479, 20364.039062], [135.106079, 15448.963867], [135.116653, 497621.6875], [137.131943, 66852.835938], [138.474304, 12168.49707], [145.101288, 28654.191406], [147.105453, 18176.371094], [147.116684, 234112.171875], [148.120438, 12346.844727], [149.123123, 8083.297852], [149.132309, 360386.875], [151.111267, 11771.245117], [151.14801, 36359.402344], [159.116379, 42131.046875], [160.119324, 18385.533203], [161.132263, 276445.8125], [163.147766, 202424.765625], [165.163498, 74336.554688], [173.132462, 48810.824219], [174.134369, 16082.699219], [175.147797, 279672.03125], [177.163574, 177228.109375], [187.147705, 26753.179688], [189.163467, 336409.59375], [191.179169, 100361.0625], [201.164108, 76915.554688], [203.17926, 205038.875], [215.178268, 87673.5625], [217.194626, 50791.230469], [229.194916, 89488.898438], [243.208984, 14955.550781], [259.241302, 24123.484375], [283.241119, 15570.152344], [284.244843, 81281.460938], [285.256958, 613514.25], [303.267517, 43064.8125], [320.294495, 135477.8125], [376.279785, 12597.217773], [390.337799, 14159.708984], [417.34729, 92436.46875], [418.331116, 131710.3125], [435.361786, 4358712.0], [435.479095, 44203.710938], [472.466125, 10282.123047], [824.322083, 12330.985352]], "ms2_explained_intensity": 0.6181}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.321000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(O)CC[C@H](N)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-14-17(29)4-7-21(26)23(30)31/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:1777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427434", "EXTRACTSCAN": "2048", "SCANS": "937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "937", "INCHIAUX": "IJACVMWEJLWHAG-VXZSSIAJSA-N", "FORMULA": "C25H42N2O4", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-0019-2920200000-c8e72c436941cded7fa9"}, "peaks": [[55.055, 15048.655273], [67.055054, 31203.992188], [69.070679, 10139.200195], [74.024406, 45140.859375], [79.054787, 18918.085938], [80.05809, 9755.724609], [81.070419, 128863.492188], [82.073692, 38155.375], [83.085991, 31854.556641], [87.055908, 70841.1875], [88.039818, 57350.824219], [88.059067, 14694.299805], [88.787308, 7136.867676], [89.043137, 11885.272461], [89.093498, 5596.484375], [91.054527, 13558.34668], [92.058372, 6082.044922], [92.548752, 17991.982422], [92.555038, 17508.263672], [93.070351, 70289.164062], [94.073738, 31749.347656], [95.085907, 135081.125], [96.089157, 67159.484375], [97.101646, 16084.083984], [105.070312, 35174.859375], [106.073647, 15567.039062], [107.085716, 72338.351562], [108.08905, 45295.792969], [109.101433, 91761.976562], [110.104637, 35688.46875], [116.034439, 53165.585938], [117.037727, 16906.027344], [119.085571, 45657.699219], [120.088982, 14325.15332], [121.092903, 13422.770508], [121.10112, 97392.90625], [122.104523, 57593.242188], [123.108971, 10932.210938], [123.11647, 46010.84375], [124.120171, 24789.957031], [133.050629, 13333.714844], [133.060623, 233016.109375], [133.070312, 14557.241211], [133.100983, 48138.613281], [134.044632, 190882.390625], [134.064362, 77908.507812], [134.104263, 33810.308594], [135.048401, 45353.21875], [135.064728, 62643.535156], [135.107346, 12448.661133], [135.116699, 104608.625], [136.120087, 73441.40625], [137.123322, 10743.945312], [137.132767, 24329.09375], [138.135803, 18519.109375], [145.101776, 6870.697266], [147.11647, 60578.90625], [148.120087, 42055.433594], [149.13237, 124589.53125], [150.135666, 131083.328125], [151.139023, 14087.287109], [161.132034, 60826.847656], [162.135574, 57043.507812], [163.148148, 77672.359375], [164.15097, 57564.457031], [165.15564, 7025.134277], [175.147888, 93058.203125], [175.428391, 6355.522949], [176.151321, 100439.59375], [177.164276, 17760.205078], [178.16684, 29825.173828], [181.069519, 11944.569336], [187.147751, 7262.222168], [188.151199, 8532.128906], [189.163239, 83013.46875], [190.166779, 103709.84375], [191.170776, 11656.571289], [202.167358, 12892.757812], [203.179443, 47088.882812], [204.182724, 64562.246094], [205.185242, 15024.441406], [214.739304, 7096.896973], [215.179504, 9633.097656], [216.182617, 12199.761719], [218.198364, 6677.90332], [229.193314, 8473.202148], [230.198822, 22139.794922], [259.243195, 17710.205078], [260.245758, 26544.193359], [284.247803, 8912.817383], [285.257446, 55086.917969], [286.260406, 250930.78125], [287.262726, 47809.667969], [317.233734, 6598.810547], [337.742157, 6681.589355], [378.291199, 21929.894531], [424.687805, 7073.069336], [437.320923, 743470.5]], "ms2_explained_intensity": 0.6358}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "457.302000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(O)CC[C@H](N)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-14-17(29)4-7-21(26)23(30)31/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427435", "EXTRACTSCAN": "2049", "SCANS": "938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "938", "INCHIAUX": "IJACVMWEJLWHAG-VXZSSIAJSA-N", "FORMULA": "C25H42N2O4", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-0a4i-0203900000-ed11f1ed5a12f1ffb622"}, "peaks": [[92.553268, 23868.425781], [99.495407, 5074.109375], [136.038818, 18151.859375], [138.016113, 53800.9375], [155.042572, 10343.765625], [156.02562, 5886.222656], [156.076813, 8533.785156], [212.225998, 4674.536621], [243.849472, 5030.073242], [269.321075, 5330.339844], [354.27533, 37177.5625], [372.284637, 13393.65918], [398.265442, 80615.234375], [457.302002, 355404.40625], [578.41803, 5606.61377], [791.202637, 5568.142578]], "ms2_explained_intensity": 0.3643}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.321000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCC(O)CN)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-21(23(30)31)7-4-17(29)14-26/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:1879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427436", "EXTRACTSCAN": "2050", "SCANS": "939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "939", "INCHIAUX": "GTKABGUFUHNZQB-VXZSSIAJSA-N", "FORMULA": "C25H42N2O4", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-000i-2910400000-ac7b97cc9a9539b39ab5"}, "peaks": [[51.982689, 21306.107422], [55.054958, 42451.113281], [61.797611, 19420.550781], [67.05484, 86241.429688], [67.383614, 24755.140625], [69.070549, 44069.011719], [74.024139, 88404.65625], [79.054703, 73280.117188], [81.066048, 37149.191406], [81.070427, 382170.46875], [83.085983, 101194.164062], [87.055763, 352320.53125], [88.039413, 29044.052734], [91.054497, 47958.015625], [92.552887, 122259.976562], [93.07029, 257684.3125], [95.085907, 443606.8125], [97.101608, 34325.078125], [105.070084, 127350.796875], [107.085823, 285702.03125], [109.101311, 289886.875], [116.034576, 101716.9375], [119.085732, 157300.375], [121.101151, 398602.78125], [121.109207, 39074.613281], [123.116631, 156857.234375], [133.05246, 26605.53125], [133.060562, 1868743.375], [133.101059, 211452.328125], [135.116577, 398882.25], [137.132492, 73743.8125], [147.116379, 232975.328125], [149.132187, 642606.375], [149.803741, 24206.099609], [159.117584, 34612.507812], [161.132172, 292220.8125], [163.147751, 349605.21875], [172.04187, 25393.429688], [173.130936, 35019.824219], [175.147858, 449612.59375], [177.163605, 120029.140625], [187.148239, 31128.287109], [189.163376, 340945.40625], [201.163498, 42992.121094], [203.17923, 235255.921875], [215.179489, 79163.039062], [217.193604, 28225.896484], [229.194199, 67807.679688], [259.241882, 67881.578125], [272.859406, 23864.181641], [285.256836, 520623.875], [297.518433, 25899.005859], [298.192291, 30939.40625], [376.282898, 124046.28125], [389.317749, 31475.970703], [407.298431, 27877.460938], [435.321136, 3333107.25]], "ms2_explained_intensity": 0.7222}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.322000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCC(O)CN)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-21(23(30)31)7-4-17(29)14-26/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427437", "EXTRACTSCAN": "2051", "SCANS": "940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "940", "INCHIAUX": "GTKABGUFUHNZQB-VXZSSIAJSA-N", "FORMULA": "C25H42N2O4", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-000i-2910600000-593f8c655caff4a32960"}, "peaks": [[67.055031, 50290.808594], [69.070488, 15678.077148], [69.241653, 9083.053711], [70.065842, 557057.625], [74.024269, 34333.574219], [79.054832, 51089.539062], [81.07045, 241625.671875], [83.086258, 50550.375], [87.055809, 129273.867188], [91.054604, 35537.023438], [92.549622, 39392.367188], [93.070427, 111624.75], [95.085953, 324195.125], [97.101509, 59538.894531], [105.070091, 88013.320312], [107.085747, 207947.21875], [108.837151, 11217.689453], [109.101387, 271006.875], [109.10878, 14016.461914], [115.086693, 162419.4375], [116.034523, 52376.1875], [116.07074, 989220.8125], [119.085587, 109073.851562], [121.093269, 19152.261719], [121.101334, 278050.28125], [123.116821, 140982.21875], [133.060654, 979175.3125], [133.101212, 146282.234375], [134.044479, 20364.039062], [135.106079, 15448.963867], [135.116653, 497621.6875], [137.131943, 66852.835938], [138.474304, 12168.49707], [145.101288, 28654.191406], [147.105453, 18176.371094], [147.116684, 234112.171875], [148.120438, 12346.844727], [149.123123, 8083.297852], [149.132309, 360386.875], [151.111267, 11771.245117], [151.14801, 36359.402344], [159.116379, 42131.046875], [160.119324, 18385.533203], [161.132263, 276445.8125], [163.147766, 202424.765625], [165.163498, 74336.554688], [173.132462, 48810.824219], [174.134369, 16082.699219], [175.147797, 279672.03125], [177.163574, 177228.109375], [187.147705, 26753.179688], [189.163467, 336409.59375], [191.179169, 100361.0625], [201.164108, 76915.554688], [203.17926, 205038.875], [215.178268, 87673.5625], [217.194626, 50791.230469], [229.194916, 89488.898438], [243.208984, 14955.550781], [259.241302, 24123.484375], [283.241119, 15570.152344], [284.244843, 81281.460938], [285.256958, 613514.25], [303.267517, 43064.8125], [320.294495, 135477.8125], [376.279785, 12597.217773], [390.337799, 14159.708984], [417.34729, 92436.46875], [418.331116, 131710.3125], [435.361786, 4358712.0], [435.479095, 44203.710938], [472.466125, 10282.123047], [824.322083, 12330.985352]], "ms2_explained_intensity": 0.6181}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "435.321000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCC(O)CN)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-21(23(30)31)7-4-17(29)14-26/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:1777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427438", "EXTRACTSCAN": "2052", "SCANS": "941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "941", "INCHIAUX": "GTKABGUFUHNZQB-VXZSSIAJSA-N", "FORMULA": "C25H42N2O4", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-0019-2920200000-c8e72c436941cded7fa9"}, "peaks": [[55.055, 15048.655273], [67.055054, 31203.992188], [69.070679, 10139.200195], [74.024406, 45140.859375], [79.054787, 18918.085938], [80.05809, 9755.724609], [81.070419, 128863.492188], [82.073692, 38155.375], [83.085991, 31854.556641], [87.055908, 70841.1875], [88.039818, 57350.824219], [88.059067, 14694.299805], [88.787308, 7136.867676], [89.043137, 11885.272461], [89.093498, 5596.484375], [91.054527, 13558.34668], [92.058372, 6082.044922], [92.548752, 17991.982422], [92.555038, 17508.263672], [93.070351, 70289.164062], [94.073738, 31749.347656], [95.085907, 135081.125], [96.089157, 67159.484375], [97.101646, 16084.083984], [105.070312, 35174.859375], [106.073647, 15567.039062], [107.085716, 72338.351562], [108.08905, 45295.792969], [109.101433, 91761.976562], [110.104637, 35688.46875], [116.034439, 53165.585938], [117.037727, 16906.027344], [119.085571, 45657.699219], [120.088982, 14325.15332], [121.092903, 13422.770508], [121.10112, 97392.90625], [122.104523, 57593.242188], [123.108971, 10932.210938], [123.11647, 46010.84375], [124.120171, 24789.957031], [133.050629, 13333.714844], [133.060623, 233016.109375], [133.070312, 14557.241211], [133.100983, 48138.613281], [134.044632, 190882.390625], [134.064362, 77908.507812], [134.104263, 33810.308594], [135.048401, 45353.21875], [135.064728, 62643.535156], [135.107346, 12448.661133], [135.116699, 104608.625], [136.120087, 73441.40625], [137.123322, 10743.945312], [137.132767, 24329.09375], [138.135803, 18519.109375], [145.101776, 6870.697266], [147.11647, 60578.90625], [148.120087, 42055.433594], [149.13237, 124589.53125], [150.135666, 131083.328125], [151.139023, 14087.287109], [161.132034, 60826.847656], [162.135574, 57043.507812], [163.148148, 77672.359375], [164.15097, 57564.457031], [165.15564, 7025.134277], [175.147888, 93058.203125], [175.428391, 6355.522949], [176.151321, 100439.59375], [177.164276, 17760.205078], [178.16684, 29825.173828], [181.069519, 11944.569336], [187.147751, 7262.222168], [188.151199, 8532.128906], [189.163239, 83013.46875], [190.166779, 103709.84375], [191.170776, 11656.571289], [202.167358, 12892.757812], [203.179443, 47088.882812], [204.182724, 64562.246094], [205.185242, 15024.441406], [214.739304, 7096.896973], [215.179504, 9633.097656], [216.182617, 12199.761719], [218.198364, 6677.90332], [229.193314, 8473.202148], [230.198822, 22139.794922], [259.243195, 17710.205078], [260.245758, 26544.193359], [284.247803, 8912.817383], [285.257446, 55086.917969], [286.260406, 250930.78125], [287.262726, 47809.667969], [317.233734, 6598.810547], [337.742157, 6681.589355], [378.291199, 21929.894531], [424.687805, 7073.069336], [437.320923, 743470.5]], "ms2_explained_intensity": 0.6358}, {"metadata": {"COMPOUND_NAME": "Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "457.302000", "EXACTMASS": "434.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCC(O)CN)C(=O)O)CCC12", "INCHI": "InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-21(23(30)31)7-4-17(29)14-26/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427439", "EXTRACTSCAN": "2053", "SCANS": "942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "942", "INCHIAUX": "GTKABGUFUHNZQB-VXZSSIAJSA-N", "FORMULA": "C25H42N2O4", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch1][Ring1][P]", "SPLASH": "splash10-0a4i-0203900000-ed11f1ed5a12f1ffb622"}, "peaks": [[92.553268, 23868.425781], [99.495407, 5074.109375], [136.038818, 18151.859375], [138.016113, 53800.9375], [155.042572, 10343.765625], [156.02562, 5886.222656], [156.076813, 8533.785156], [212.225998, 4674.536621], [243.849472, 5030.073242], [269.321075, 5330.339844], [354.27533, 37177.5625], [372.284637, 13393.65918], [398.265442, 80615.234375], [457.302002, 355404.40625], [578.41803, 5606.61377], [791.202637, 5568.142578]], "ms2_explained_intensity": 0.3643}, {"metadata": {"COMPOUND_NAME": "Ac-Lys-OH_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "461.336000", "EXACTMASS": "460.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)N[C@@H](CCCCNC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O", "INCHI": "InChI=1S/C27H44N2O4/c1-17(30)29-23(25(32)33)6-4-5-15-28-24-10-9-21-20-8-7-18-16-19(31)11-13-26(18,2)22(20)12-14-27(21,24)3/h7,19-24,28,31H,4-6,8-16H2,1-3H3,(H,29,30)(H,32,33)/t19-,20?,21?,22?,23-,24?,26?,27?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:1979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427440", "EXTRACTSCAN": "2054", "SCANS": "943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "943", "FORMULA": "C27H44N2O4", "INCHIAUX": "CKBUASUBRINTGA-RJEPOPTMSA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][#Branch1][C][C][C][C][N][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01qa-1920200000-f164c15b29f8917c4821"}, "peaks": [[51.259338, 10337.351562], [55.055, 4655.1875], [58.774712, 4426.669922], [75.027382, 5330.475586], [79.054482, 5507.412598], [81.070503, 26438.650391], [83.085983, 6920.177246], [84.04483, 25558.390625], [90.037407, 12311.976562], [92.550972, 22143.978516], [92.943947, 5124.803711], [93.070152, 17982.636719], [95.08577, 28147.056641], [105.070152, 32707.017578], [107.08564, 27150.003906], [109.101303, 22771.5], [117.069839, 13029.791016], [118.031883, 22322.404297], [119.085426, 22233.574219], [121.101173, 21269.902344], [123.116493, 15491.791016], [130.049683, 112863.53125], [131.085266, 17106.595703], [133.100937, 50340.558594], [135.116867, 29056.533203], [137.13176, 8149.305664], [144.080887, 8137.290039], [145.101135, 24810.960938], [147.07608, 116628.742188], [147.116714, 48116.148438], [149.132126, 39063.257812], [152.636917, 5480.36377], [157.100647, 12896.581055], [159.116257, 40339.363281], [161.132355, 41022.675781], [163.147888, 16973.851562], [171.116745, 6516.662109], [173.132004, 29601.542969], [175.147751, 34021.332031], [181.724197, 4894.54541], [183.044144, 6108.71875], [185.131577, 12198.921875], [187.147614, 19008.537109], [189.163086, 19312.378906], [199.147812, 17218.935547], [201.162994, 15803.319336], [203.178864, 20005.978516], [213.163254, 19978.619141], [215.178574, 11836.139648], [227.179169, 19429.828125], [244.654648, 5836.533203], [245.747513, 5470.768555], [257.225098, 15089.698242], [283.24118, 96057.554688], [285.257599, 49569.941406], [392.299255, 8450.573242], [420.292297, 101380.226562], [461.335632, 190099.5]], "ms2_explained_intensity": 0.7496}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.310000", "EXACTMASS": "455.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN(CC(O)c1ccc(O)c(O)c1)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C", "INCHI": "InChI=1S/C28H41NO4/c1-27-12-10-19(30)15-18(27)5-6-20-21-7-9-26(28(21,2)13-11-22(20)27)29(3)16-25(33)17-4-8-23(31)24(32)14-17/h4-5,8,14,19-22,25-26,30-33H,6-7,9-13,15-16H2,1-3H3/t19-,20?,21?,22?,25?,26?,27?,28?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:2563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427441", "EXTRACTSCAN": "2055", "SCANS": "944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "944", "FORMULA": "C28H41NO4", "INCHIAUX": "FDWOLWCCEBTHEF-ZLYPBCDUSA-N", "SELFIES": "[C][N][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0f79-1920000000-01ffd6ff873449a0e9a2"}, "peaks": [[50.700779, 1223383.375], [53.039612, 650512.25], [55.05481, 1059555.125], [67.05497, 4582774.0], [69.07048, 1950891.125], [79.054703, 3570519.25], [81.065483, 945727.625], [81.070442, 21471822.0], [83.085991, 4302634.0], [91.054443, 3364149.75], [92.552803, 3975475.5], [93.07032, 13122133.0], [95.085907, 26930808.0], [97.101662, 3737002.0], [105.070152, 6709364.0], [107.08577, 16659528.0], [108.044533, 2109748.5], [109.101303, 19954702.0], [109.108856, 997212.1875], [110.060333, 903187.9375], [111.117348, 842104.625], [119.085472, 9785476.0], [121.092232, 888538.125], [121.101181, 22437310.0], [121.108643, 581869.0], [123.11692, 11478204.0], [131.085297, 1041259.4375], [133.100937, 12026590.0], [135.116638, 33568460.0], [136.039124, 26242722.0], [137.132263, 4511762.0], [145.101196, 1821767.0], [147.116531, 16577442.0], [149.119797, 675924.5625], [149.132263, 33386824.0], [149.144363, 1454926.5], [151.14772, 2647384.75], [154.049591, 94843344.0], [159.116379, 2107290.75], [161.132217, 20351136.0], [163.135025, 1490642.25], [163.147812, 19260132.0], [163.161469, 699576.125], [165.162811, 3857600.0], [173.13205, 1597367.0], [175.147827, 26660444.0], [177.163269, 10525494.0], [177.1772, 1159991.75], [187.147797, 2200218.75], [189.163452, 30108698.0], [191.17926, 3911996.75], [201.163528, 4739115.5], [203.179092, 17085300.0], [215.179062, 6738732.0], [217.194412, 3404609.5], [229.194138, 4043007.5], [243.210464, 2360455.25], [259.241608, 4351105.5], [285.257019, 57905756.0], [303.268707, 1893726.875], [454.756226, 699479.8125], [456.309753, 27035490.0], [456.375977, 945496.9375], [472.14502, 680102.6875]], "ms2_explained_intensity": 0.9289}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.310000", "EXACTMASS": "455.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN(CC(O)c1ccc(O)c(O)c1)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C", "INCHI": "InChI=1S/C28H41NO4/c1-27-12-10-19(30)15-18(27)5-6-20-21-7-9-26(28(21,2)13-11-22(20)27)29(3)16-25(33)17-4-8-23(31)24(32)14-17/h4-5,8,14,19-22,25-26,30-33H,6-7,9-13,15-16H2,1-3H3/t19-,20?,21?,22?,25?,26?,27?,28?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:2084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427442", "EXTRACTSCAN": "2056", "SCANS": "945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "945", "FORMULA": "C28H41NO4", "INCHIAUX": "FDWOLWCCEBTHEF-ZLYPBCDUSA-N", "SELFIES": "[C][N][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0f79-1920000000-ae2729f11dff1b8dccd4"}, "peaks": [[50.260422, 248288.21875], [50.70076, 618302.25], [55.05497, 955977.875], [56.183899, 288459.625], [57.5564, 278909.34375], [58.511089, 308372.53125], [64.733437, 301907.1875], [67.055, 2604620.5], [69.07048, 903041.25], [71.456284, 408267.90625], [79.054703, 2221973.25], [81.070427, 9203253.0], [83.086037, 3148131.5], [86.029991, 349652.0625], [91.05452, 1680627.5], [92.550797, 1785930.625], [93.07032, 6118616.0], [95.085922, 13485086.0], [95.090721, 248369.71875], [95.492973, 366638.40625], [97.101387, 964614.6875], [105.070221, 3612197.5], [107.085739, 8524415.0], [107.091057, 201548.859375], [108.044357, 1632132.375], [109.094276, 603417.25], [109.101379, 8578512.0], [110.06002, 425555.3125], [111.1166, 416590.28125], [119.085579, 5172695.5], [121.101212, 10123459.0], [123.116814, 6433903.0], [131.085632, 920320.6875], [133.100952, 5842648.5], [135.116653, 14269315.0], [135.127258, 415382.90625], [136.039139, 14043057.0], [137.122238, 443250.3125], [137.132126, 2951681.75], [143.454926, 321574.21875], [145.101425, 757587.0], [147.116455, 6671610.0], [149.132278, 17564620.0], [149.144547, 588443.1875], [151.147675, 922234.25], [154.049622, 45505336.0], [159.116837, 868780.875], [161.132217, 8131102.0], [161.145203, 623351.375], [163.147888, 11457542.0], [165.16304, 495487.96875], [173.133499, 691250.75], [173.657349, 385373.03125], [175.147873, 20064550.0], [177.16362, 4261820.0], [187.148422, 628343.0], [189.163391, 10677698.0], [191.17923, 870083.0], [201.163177, 2059885.25], [201.608047, 383164.9375], [203.179092, 8292579.5], [203.196671, 528586.8125], [215.179672, 2126248.25], [217.195038, 1145805.5], [229.194992, 2435506.5], [243.209946, 927037.625], [259.241241, 4023391.5], [285.231354, 480456.40625], [285.256989, 33063842.0], [303.268402, 1297879.875], [371.42334, 354889.28125], [433.059814, 337166.9375], [439.514313, 347998.15625], [456.309601, 16326197.0]], "ms2_explained_intensity": 0.9091}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.310000", "EXACTMASS": "455.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN(CC(O)c1ccc(O)c(O)c1)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C", "INCHI": "InChI=1S/C28H41NO4/c1-27-12-10-19(30)15-18(27)5-6-20-21-7-9-26(28(21,2)13-11-22(20)27)29(3)16-25(33)17-4-8-23(31)24(32)14-17/h4-5,8,14,19-22,25-26,30-33H,6-7,9-13,15-16H2,1-3H3/t19-,20?,21?,22?,25?,26?,27?,28?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:2241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427443", "EXTRACTSCAN": "2057", "SCANS": "946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "946", "FORMULA": "C28H41NO4", "INCHIAUX": "FDWOLWCCEBTHEF-ZLYPBCDUSA-N", "SELFIES": "[C][N][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0f79-1920000000-9c0c470a9233bde9e1ad"}, "peaks": [[50.701, 3014923.25], [55.055031, 4180112.75], [62.400429, 865100.25], [62.838718, 1036413.125], [67.051987, 904274.4375], [67.054939, 11074069.0], [67.35894, 922733.4375], [69.07048, 5238582.5], [71.049873, 1528242.625], [79.054779, 6975488.0], [80.049713, 1021518.3125], [81.065552, 1303970.375], [81.070419, 41226372.0], [81.074577, 776583.8125], [83.086128, 9425884.0], [84.166237, 1129536.875], [91.054764, 5748562.5], [92.55027, 6272438.0], [93.070251, 23330312.0], [95.079567, 1510709.25], [95.085907, 55669340.0], [95.090813, 890588.25], [95.092171, 1299681.75], [97.101624, 7056861.5], [102.756104, 1176697.75], [105.070137, 14589888.0], [107.085739, 36611012.0], [107.774147, 1074289.125], [108.044411, 4290157.5], [109.101357, 41165144.0], [110.060349, 1169295.375], [111.117287, 1168278.625], [113.096237, 1383181.5], [119.077744, 1616378.0], [119.085587, 20268888.0], [121.101219, 41734192.0], [123.108513, 1711408.375], [123.116814, 24558982.0], [131.085281, 1667436.625], [133.091309, 1661674.875], [133.100998, 21911876.0], [135.106033, 1640620.375], [135.116608, 54489136.0], [136.028458, 1315376.375], [136.039108, 59463124.0], [137.132187, 11748430.0], [140.754105, 1102860.75], [145.1008, 4055640.0], [147.116577, 25633080.0], [149.132202, 76974312.0], [149.144577, 2058916.625], [151.14798, 3812830.75], [153.040543, 1411863.375], [154.049576, 180338128.0], [159.116394, 4531787.5], [161.118698, 2416445.5], [161.132111, 39540536.0], [163.147766, 46914044.0], [163.161804, 1600755.75], [165.163223, 1549907.0], [173.132004, 2180281.75], [175.147766, 57381316.0], [175.163254, 2025869.375], [177.163391, 18431730.0], [181.158218, 1185762.375], [187.147919, 1782782.125], [189.163422, 60913636.0], [191.17865, 1323318.875], [201.163315, 5463785.0], [203.179031, 35542436.0], [215.178741, 10548194.0], [217.19426, 5051485.5], [229.194183, 8018632.0], [243.210114, 2559990.5], [251.549576, 1217893.625], [259.240845, 13359666.0], [285.256927, 127530696.0], [303.268066, 2895155.75], [456.30954, 61170100.0]], "ms2_explained_intensity": 0.914}, {"metadata": {"COMPOUND_NAME": "Epinephrine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "456.311000", "EXACTMASS": "455.304", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CN(CC(O)c1ccc(O)c(O)c1)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C", "INCHI": "InChI=1S/C28H41NO4/c1-27-12-10-19(30)15-18(27)5-6-20-21-7-9-26(28(21,2)13-11-22(20)27)29(3)16-25(33)17-4-8-23(31)24(32)14-17/h4-5,8,14,19-22,25-26,30-33H,6-7,9-13,15-16H2,1-3H3/t19-,20?,21?,22?,25?,26?,27?,28?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:2337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427444", "EXTRACTSCAN": "2058", "SCANS": "947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "947", "FORMULA": "C28H41NO4", "INCHIAUX": "FDWOLWCCEBTHEF-ZLYPBCDUSA-N", "SELFIES": "[C][N][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C][C][C][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-0f79-1910000000-0d947c730d84d654d191"}, "peaks": [[50.700939, 3163808.5], [53.039379, 724668.5], [54.211441, 622459.75], [55.05497, 2320775.25], [64.657677, 651033.5], [67.051842, 881286.25], [67.054893, 8387461.5], [67.761871, 605102.5], [68.687248, 683116.625], [69.070457, 2384922.5], [77.039307, 576152.3125], [79.05484, 5265539.0], [80.278458, 797472.5625], [81.070427, 30236436.0], [81.074577, 498030.1875], [83.086029, 6223360.5], [91.05452, 4339119.5], [92.551964, 4155500.5], [93.070312, 17063896.0], [95.079674, 838756.5625], [95.085892, 37173444.0], [95.090538, 591972.375], [95.092232, 879012.0], [97.10157, 4949116.5], [105.069977, 9677544.0], [105.14872, 661548.6875], [107.036743, 667147.0625], [107.085716, 21192596.0], [108.04451, 6131866.5], [109.101341, 24944028.0], [109.108856, 1296219.75], [110.059921, 2086585.375], [111.117104, 1347451.75], [118.638527, 736743.0625], [119.085564, 13462790.0], [121.101181, 32837560.0], [123.108414, 1365762.125], [123.116791, 18454978.0], [123.125877, 732136.4375], [133.100983, 12440289.0], [135.10611, 1244082.125], [135.116623, 41059784.0], [136.028412, 1522479.5], [136.039078, 64079624.0], [137.132263, 8584729.0], [145.100693, 2301237.5], [147.116531, 18670378.0], [149.132248, 57058520.0], [151.148499, 3427310.0], [154.02388, 1053258.0], [154.049561, 219529088.0], [159.116974, 4028395.5], [161.11853, 1388071.625], [161.132126, 24515226.0], [163.147705, 29113476.0], [165.163483, 1248375.875], [173.132019, 2977125.5], [175.135529, 787630.25], [175.147736, 46492512.0], [177.163361, 11939149.0], [177.885223, 803561.125], [187.148148, 1972155.75], [189.145889, 1273052.75], [189.163376, 41594980.0], [191.179459, 2484314.5], [197.546097, 695463.125], [201.162659, 4827878.5], [203.179031, 28383310.0], [215.178986, 6811625.0], [217.194992, 4660702.5], [229.194656, 7818629.5], [243.210159, 2170162.25], [258.528625, 758892.8125], [259.241241, 9830016.0], [259.266479, 1205308.375], [285.231964, 1132959.5], [285.256836, 89390192.0], [303.267303, 1991669.625], [419.509888, 777716.875], [456.243317, 1671025.25], [456.309662, 63039040.0]], "ms2_explained_intensity": 0.9122}, {"metadata": {"COMPOUND_NAME": "6-aminocaproic acid_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.315000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCCCC(=O)O)CCC12", "INCHI": "InChI=1S/C25H41NO3/c1-24-13-11-18(27)16-17(24)7-8-19-20-9-10-22(25(20,2)14-12-21(19)24)26-15-5-3-4-6-23(28)29/h7,18-22,26-27H,3-6,8-16H2,1-2H3,(H,28,29)/t18-,19?,20?,21?,22?,24?,25?/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "dehydroepigosterone_b3.mzML:scan:2030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427445", "EXTRACTSCAN": "2059", "SCANS": "948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "948", "FORMULA": "C25H41NO3", "INCHIAUX": "WEOHQRMLSZHEIL-NGVLPWEASA-N", "SELFIES": "[C][C][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][N][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring1][Ring1][#C]", "SPLASH": "splash10-001i-2940100000-8e67a24c01c10e15ac71"}, "peaks": [[71.868011, 4371.04248], [73.741966, 4721.891602], [81.070236, 8316.551758], [90.055496, 8431.116211], [91.054367, 5691.293945], [92.550697, 23313.339844], [95.085876, 10038.214844], [105.070023, 17362.898438], [107.085617, 10757.644531], [109.10144, 11797.574219], [117.070473, 6905.749023], [119.08577, 15829.555664], [121.100594, 5804.061523], [123.116837, 4843.42041], [131.085175, 11420.279297], [133.100784, 24818.890625], [135.116486, 8092.527832], [145.101334, 14709.339844], [147.116547, 19573.994141], [149.132111, 15368.5625], [159.116394, 18715.271484], [161.132278, 17729.734375], [166.516525, 4368.890625], [173.132004, 15215.897461], [175.147491, 9401.105469], [185.132141, 8659.21875], [187.147949, 14464.854492], [199.147934, 6267.114258], [201.163712, 5958.449219], [213.163437, 17137.410156], [216.823792, 4426.338867], [227.179214, 10661.070312], [240.655121, 4519.222168], [283.241516, 90459.859375], [315.264343, 5759.835449], [386.341705, 5315.875488], [404.304535, 22798.433594], [404.361115, 32140.429688]], "ms2_explained_intensity": 0.7876}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "430.331000", "EXACTMASS": "429.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43NO3/c1-17(29)21-8-9-22-20-7-6-18-16-19(28-27(24(30)31)12-4-5-13-27)10-14-25(18,2)23(20)11-15-26(21,22)3/h18-23,28H,4-16H2,1-3H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:3115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427446", "EXTRACTSCAN": "2060", "SCANS": "949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "949", "INCHIAUX": "NORSJOKYOJKUFV-ULQRVYIUSA-N", "FORMULA": "C27H43NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][Branch2][C]", "SPLASH": "splash10-0h2f-2964400000-60293a82e8041aa8b473"}, "peaks": [[59.456329, 3696.661377], [60.36916, 3915.371094], [84.040627, 4907.883789], [91.457932, 5170.848633], [92.55024, 20491.076172], [105.070473, 5028.88916], [107.085274, 5811.914551], [107.936447, 5056.565918], [111.742149, 5122.033203], [119.085983, 6979.618164], [124.553902, 5106.361328], [128.163879, 5525.888672], [131.085464, 4934.576172], [133.100479, 6191.616699], [142.122955, 6119.67041], [143.085037, 6700.209473], [143.408234, 4891.148926], [145.100906, 8677.392578], [147.116852, 9986.299805], [157.100967, 7998.995117], [159.116531, 18457.474609], [171.116409, 7257.762695], [173.007217, 5025.118652], [173.1315, 5709.90625], [180.137314, 5166.738281], [227.180084, 6523.006836], [253.194595, 46081.253906], [271.205078, 45610.324219], [308.594849, 5096.021484], [309.219696, 7205.579102], [394.309357, 53534.953125], [412.320618, 51887.277344], [430.331055, 22875.078125]], "ms2_explained_intensity": 0.7653}, {"metadata": {"COMPOUND_NAME": "Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "389.352000", "EXACTMASS": "388.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H44N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-18,20-23,27H,4-16,26H2,1-3H3/t17?,18?,20-,21+,22-,23-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427447", "EXTRACTSCAN": "2061", "SCANS": "950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "950", "INCHIAUX": "GPRADHXTCKAXCZ-DRHBGEAISA-N", "FORMULA": "C25H44N2O", "SELFIES": "[C][C][Branch1][#Branch1][N][C][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-5629000000-8fc08a52e0dacc816d26"}, "peaks": [[53.632938, 4029.483154], [54.991199, 4985.363281], [64.300484, 4576.40625], [65.560303, 4766.68457], [66.447678, 5101.15625], [67.054901, 8039.839844], [69.070633, 7683.54248], [69.198677, 4959.984863], [72.081459, 505011.40625], [72.085632, 13270.942383], [79.054718, 12708.087891], [81.066147, 6936.08252], [81.070473, 104326.023438], [83.085876, 5932.26123], [89.107742, 29189.15625], [90.836739, 4442.597168], [91.05452, 17723.191406], [91.067863, 5137.506836], [92.548203, 14110.029297], [92.554779, 20196.8125], [93.070282, 33295.316406], [95.086029, 35512.277344], [105.070183, 43068.324219], [107.08577, 50343.230469], [109.101418, 32924.203125], [117.069839, 11774.979492], [119.085564, 40726.773438], [121.101303, 49258.019531], [123.116493, 21701.431641], [129.07019, 5782.793457], [131.08548, 31142.513672], [133.100937, 69128.117188], [135.116653, 34105.132812], [137.095596, 6549.291016], [143.085114, 14128.053711], [145.100616, 44867.285156], [147.116562, 84138.304688], [149.132477, 44448.253906], [151.11174, 12488.875977], [157.10083, 15724.192383], [159.116501, 94281.46875], [161.132263, 49136.832031], [163.147827, 24478.869141], [170.776031, 4890.218262], [171.116501, 9142.834961], [173.132034, 74392.664062], [175.147568, 37155.234375], [177.162994, 6833.157227], [185.132156, 17553.220703], [187.147766, 49051.320312], [189.163818, 14902.351562], [199.147354, 21534.451172], [200.109589, 4776.952637], [200.155869, 14198.042969], [201.163071, 27282.267578], [203.179199, 20010.603516], [213.163315, 43276.242188], [215.179214, 18237.640625], [227.178909, 41706.582031], [283.241272, 230378.390625], [301.251373, 33134.628906], [318.27951, 27169.371094], [372.324951, 126998.023438], [389.351562, 1270694.875]], "ms2_explained_intensity": 0.6194}, {"metadata": {"COMPOUND_NAME": "Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "389.352000", "EXACTMASS": "388.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H44N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-18,20-23,27H,4-16,26H2,1-3H3/t17?,18?,20-,21+,22-,23-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427448", "EXTRACTSCAN": "2062", "SCANS": "951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "951", "INCHIAUX": "GPRADHXTCKAXCZ-DRHBGEAISA-N", "FORMULA": "C25H44N2O", "SELFIES": "[C][C][Branch1][#Branch1][N][C][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-1109000000-1858133fa4d2d909b7fb"}, "peaks": [[58.065739, 12406.553711], [58.06839, 4674.500977], [60.151871, 3789.427246], [72.081467, 32276.929688], [75.092194, 4410.20752], [81.070396, 12800.311523], [92.552917, 17221.910156], [93.070152, 7267.803223], [95.085869, 7613.337891], [109.101707, 5156.00293], [119.085503, 5872.670898], [121.101097, 7137.239746], [133.101242, 9393.837891], [145.131271, 5291.645508], [147.11676, 12218.524414], [159.116943, 9812.786133], [161.132187, 9477.987305], [163.148163, 5605.089355], [165.752213, 4798.291504], [171.706314, 4521.332031], [173.132965, 5995.502441], [187.147812, 4636.742676], [213.162445, 9507.244141], [222.991989, 5113.359375], [227.179031, 5973.855957], [283.241272, 21972.529297], [372.324921, 117158.703125], [389.351837, 585518.5625], [389.404388, 10887.382812]], "ms2_explained_intensity": 0.3056}, {"metadata": {"COMPOUND_NAME": "Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "389.352000", "EXACTMASS": "388.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H44N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-18,20-23,27H,4-16,26H2,1-3H3/t17?,18?,20-,21+,22-,23-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427449", "EXTRACTSCAN": "2063", "SCANS": "952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "952", "INCHIAUX": "GPRADHXTCKAXCZ-DRHBGEAISA-N", "FORMULA": "C25H44N2O", "SELFIES": "[C][C][Branch1][#Branch1][N][C][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0019-3339000000-b284dd500ac173c62db6"}, "peaks": [[72.08149, 221366.09375], [81.070473, 127427.828125], [87.091858, 10863.886719], [89.107872, 38893.277344], [92.547729, 11744.021484], [92.554008, 26729.589844], [93.070267, 14927.009766], [95.085716, 21824.212891], [97.101463, 5551.562012], [105.070084, 19840.613281], [107.086067, 27195.21875], [109.101372, 19870.005859], [119.085579, 20437.394531], [121.101196, 24974.714844], [123.116676, 10885.112305], [131.085327, 10268.555664], [133.100952, 19563.769531], [135.11673, 21357.857422], [145.100784, 16092.753906], [147.116714, 38749.445312], [149.131927, 26800.730469], [151.111313, 5811.584961], [154.271149, 5287.765625], [159.116669, 21459.5], [161.132553, 27334.441406], [163.148163, 14985.619141], [173.132385, 27797.710938], [175.147705, 27187.884766], [187.148041, 41882.214844], [189.163635, 18639.068359], [201.162598, 26107.814453], [203.179031, 6390.388184], [213.162735, 10787.141602], [215.178772, 13241.385742], [217.195129, 6183.53125], [227.178925, 20452.357422], [241.196075, 6114.425781], [283.209106, 8618.226562], [283.241516, 348353.09375], [283.273376, 10671.06543], [301.252655, 51385.90625], [318.279633, 9171.709961], [372.325195, 135702.84375], [389.351868, 940267.0625], [531.743652, 6091.907715], [651.003784, 6364.460449]], "ms2_explained_intensity": 0.5876}, {"metadata": {"COMPOUND_NAME": "Cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "424.287000", "EXACTMASS": "423.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO3S/c1-14(25-21(13-29)22(27)28)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427450", "EXTRACTSCAN": "2064", "SCANS": "953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "953", "FORMULA": "C24H41NO3S", "INCHIAUX": "FCAMVWXGQFFIOG-HXKCQBHMSA-N", "SELFIES": "[C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00dr-2920200000-0c012b51c508899a1c5d"}, "peaks": [[55.054722, 5367.493652], [59.049709, 8877.788086], [67.054604, 16042.496094], [70.587753, 4294.554199], [76.021828, 14472.415039], [79.05468, 11636.947266], [81.070389, 66388.632812], [83.08577, 13952.570312], [90.91674, 5921.286621], [91.054443, 6548.745117], [92.553917, 22052.515625], [93.070137, 33827.042969], [95.085938, 65178.695312], [96.078033, 5470.543457], [97.101479, 6525.285645], [105.069717, 22835.792969], [107.085693, 47600.457031], [108.047997, 34186.78125], [109.101334, 49329.535156], [119.085083, 22865.800781], [121.101219, 51677.386719], [122.018806, 6773.015625], [122.027077, 113739.476562], [123.116783, 31515.109375], [133.101212, 23825.261719], [135.116638, 55691.292969], [137.131607, 11840.998047], [139.100021, 4903.655273], [147.116669, 28130.814453], [149.121506, 6400.048828], [149.132401, 89263.570312], [151.147614, 7728.095703], [161.120621, 4503.470703], [161.132278, 42649.292969], [163.147659, 46852.746094], [175.14798, 73538.632812], [177.163452, 24014.253906], [189.163681, 66403.65625], [201.162338, 11573.410156], [203.178925, 41418.449219], [215.177872, 9772.998047], [229.193924, 13924.991211], [259.239929, 12667.670898], [278.217712, 5064.732422], [285.227295, 6724.164062], [285.257141, 145584.859375], [300.603119, 5094.876465], [342.615784, 5098.245605], [360.32251, 8235.25], [386.341705, 6301.42041], [406.309998, 6386.095703], [424.283386, 268567.1875]], "ms2_explained_intensity": 0.7794}, {"metadata": {"COMPOUND_NAME": "Cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "424.287000", "EXACTMASS": "423.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO3S/c1-14(25-21(13-29)22(27)28)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427451", "EXTRACTSCAN": "2065", "SCANS": "954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "954", "FORMULA": "C24H41NO3S", "INCHIAUX": "FCAMVWXGQFFIOG-HXKCQBHMSA-N", "SELFIES": "[C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00dr-2920200000-7ed8b968902be737d804"}, "peaks": [[54.01033, 4267.737305], [62.141869, 5004.748535], [67.054604, 14302.363281], [67.828583, 4791.185059], [69.070419, 4915.176758], [75.027, 54965.378906], [76.021919, 5479.848145], [79.054199, 14210.521484], [81.07045, 69861.9375], [83.085587, 17142.574219], [91.054604, 9227.457031], [92.552528, 33501.984375], [93.070251, 38792.136719], [95.08593, 98878.195312], [97.101418, 10699.942383], [104.052963, 7329.318359], [105.070084, 31809.78125], [107.085823, 62015.023438], [108.047997, 33288.921875], [109.101486, 70564.101562], [113.698547, 5309.92334], [119.085487, 38507.203125], [121.093384, 5424.259277], [121.101212, 78589.953125], [122.027008, 109038.710938], [123.116951, 41829.25], [124.023773, 5117.275391], [133.101135, 45450.269531], [135.116638, 91359.0], [137.131546, 19231.691406], [145.100525, 5619.944336], [147.116501, 58750.585938], [149.121445, 6709.541992], [149.132294, 112716.257812], [151.14679, 6100.89502], [159.115707, 13108.523438], [161.121063, 6240.384277], [161.132202, 70434.53125], [163.147842, 72129.9375], [173.131363, 11561.74707], [175.147842, 95542.015625], [177.163498, 31512.859375], [187.147568, 7339.181152], [189.163666, 84057.710938], [201.162735, 9055.140625], [203.179047, 59203.410156], [213.163483, 5242.645996], [215.17807, 12564.168945], [217.194, 11672.993164], [227.176514, 6167.952148], [229.193741, 15206.661133], [243.208374, 9843.666992], [259.239929, 19586.587891], [283.240723, 8320.956055], [285.257019, 187917.296875], [360.320862, 14103.895508], [406.26355, 7157.395996], [406.312866, 106797.109375], [424.281769, 277731.65625]], "ms2_explained_intensity": 0.7837}, {"metadata": {"COMPOUND_NAME": "diaminopropane_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "375.336000", "EXACTMASS": "374.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H42N2O/c1-16(26-14-4-13-25)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,26H,4-15,25H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427452", "EXTRACTSCAN": "2066", "SCANS": "955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "955", "INCHIAUX": "GLRKROSKVLDNRU-XDTPEUKLSA-N", "FORMULA": "C24H42N2O", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1429000000-a9891602621b38a02e52"}, "peaks": [[56.068649, 4334.645996], [58.066002, 28344.376953], [75.0923, 45580.617188], [75.967468, 3924.018066], [77.818764, 4049.785889], [79.054703, 7524.244629], [81.070518, 24217.427734], [91.055313, 5980.47998], [92.552467, 19865.626953], [93.070251, 14260.167969], [95.086021, 35189.078125], [97.101517, 5292.85498], [105.070152, 20514.212891], [107.085808, 29484.314453], [109.101318, 23074.765625], [117.069519, 6484.643555], [119.085518, 30495.208984], [121.101112, 27967.658203], [123.116768, 7795.833008], [131.085434, 17211.755859], [133.10112, 52838.121094], [135.116638, 19497.517578], [139.737061, 4671.6875], [145.101669, 25166.855469], [147.116638, 49256.523438], [149.132584, 24797.507812], [157.101273, 14363.460938], [159.116592, 60366.113281], [161.132034, 34597.574219], [163.14772, 19337.435547], [171.116516, 8852.879883], [173.132416, 62722.480469], [175.148132, 17881.509766], [185.13179, 16133.850586], [186.140289, 5543.382812], [187.147278, 28495.714844], [199.147491, 12657.447266], [200.156082, 17631.875], [201.163422, 17691.029297], [203.179657, 9468.347656], [213.163437, 27971.478516], [215.178955, 20924.957031], [227.178879, 57228.605469], [259.939056, 5833.23291], [261.125488, 4663.70752], [283.241302, 109142.757812], [301.25293, 5276.657715], [358.309296, 13375.37793], [374.760315, 17434.638672], [375.258362, 26778.957031], [375.336243, 1106604.125], [499.467957, 4964.456055], [604.969055, 5734.388184]], "ms2_explained_intensity": 0.4342}, {"metadata": {"COMPOUND_NAME": "Glucosamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.331000", "EXACTMASS": "479.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO6/c1-15(28-22(13-29)24(33)25(34)23(32)14-30)19-6-7-20-18-5-4-16-12-17(31)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,15-16,18-25,28,30,32-34H,4-12,14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,23+,24+,25+,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427453", "EXTRACTSCAN": "2067", "SCANS": "956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "956", "INCHIAUX": "ZEMSDKVKBAZJJA-FUWLXCFNSA-N", "FORMULA": "C27H45NO6", "SELFIES": "[C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-01q9-3920600000-497d9695659f65cfc14c"}, "peaks": [[50.87767, 4433.256836], [51.08556, 3838.677734], [51.368599, 4342.834473], [52.09721, 4504.46582], [53.369942, 5446.279297], [60.044899, 6326.431152], [76.362846, 4637.230469], [77.72374, 4323.984863], [77.85041, 5913.641602], [81.070343, 10400.414062], [84.921089, 4340.381348], [92.548981, 19513.679688], [92.555267, 10420.563477], [93.070419, 5553.629395], [93.853882, 5423.549805], [94.343399, 4439.066895], [95.085876, 11352.429688], [105.070122, 14608.542969], [107.085701, 10049.174805], [119.085564, 14823.249023], [121.101112, 15665.892578], [131.085388, 12131.807617], [133.100998, 20569.695312], [135.116547, 6408.44043], [139.061508, 6296.543945], [144.065292, 7159.321289], [145.101089, 10818.660156], [147.116943, 14495.823242], [149.132324, 9276.605469], [155.560013, 5237.717773], [159.116486, 22852.251953], [160.246902, 5140.395996], [161.132935, 9979.728516], [162.075714, 39785.773438], [167.575363, 5834.648926], [173.132446, 15547.651367], [185.131378, 5518.361328], [187.148468, 11877.540039], [201.164215, 7388.103027], [209.712433, 5865.117188], [213.163406, 13222.09375], [227.17865, 16440.587891], [283.241241, 38067.761719], [386.161469, 5610.446777], [410.320343, 5716.049805], [462.320221, 71393.546875], [480.3302, 93285.226562], [480.392548, 8108.804688]], "ms2_explained_intensity": 0.6729}, {"metadata": {"COMPOUND_NAME": "diaminopropane_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "375.336000", "EXACTMASS": "374.33", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H42N2O/c1-16(27)20-7-8-21-19-6-5-17-15-18(26-14-4-13-25)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,26H,4-15,25H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427454", "EXTRACTSCAN": "2068", "SCANS": "957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "957", "INCHIAUX": "MOFMFENYXXWNSP-WSUXTEATSA-N", "FORMULA": "C24H42N2O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=Branch1][N][C][C][C][N][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-004i-1429000000-a9891602621b38a02e52"}, "peaks": [[56.068649, 4334.645996], [58.066002, 28344.376953], [75.0923, 45580.617188], [75.967468, 3924.018066], [77.818764, 4049.785889], [79.054703, 7524.244629], [81.070518, 24217.427734], [91.055313, 5980.47998], [92.552467, 19865.626953], [93.070251, 14260.167969], [95.086021, 35189.078125], [97.101517, 5292.85498], [105.070152, 20514.212891], [107.085808, 29484.314453], [109.101318, 23074.765625], [117.069519, 6484.643555], [119.085518, 30495.208984], [121.101112, 27967.658203], [123.116768, 7795.833008], [131.085434, 17211.755859], [133.10112, 52838.121094], [135.116638, 19497.517578], [139.737061, 4671.6875], [145.101669, 25166.855469], [147.116638, 49256.523438], [149.132584, 24797.507812], [157.101273, 14363.460938], [159.116592, 60366.113281], [161.132034, 34597.574219], [163.14772, 19337.435547], [171.116516, 8852.879883], [173.132416, 62722.480469], [175.148132, 17881.509766], [185.13179, 16133.850586], [186.140289, 5543.382812], [187.147278, 28495.714844], [199.147491, 12657.447266], [200.156082, 17631.875], [201.163422, 17691.029297], [203.179657, 9468.347656], [213.163437, 27971.478516], [215.178955, 20924.957031], [227.178879, 57228.605469], [259.939056, 5833.23291], [261.125488, 4663.70752], [283.241302, 109142.757812], [301.25293, 5276.657715], [358.309296, 13375.37793], [374.760315, 17434.638672], [375.258362, 26778.957031], [375.336243, 1106604.125], [499.467957, 4964.456055], [604.969055, 5734.388184]], "ms2_explained_intensity": 0.4342}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "430.331000", "EXACTMASS": "429.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1(C(=O)O)CCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H43NO3/c1-17(28-27(24(30)31)12-4-5-13-27)21-8-9-22-20-7-6-18-16-19(29)10-14-25(18,2)23(20)11-15-26(21,22)3/h17-18,20-23,28H,4-16H2,1-3H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,25-,26+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:3115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427455", "EXTRACTSCAN": "2069", "SCANS": "958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "958", "INCHIAUX": "UPPJJXVCYJPRLC-RIUNZMDYSA-N", "FORMULA": "C27H43NO3", "SELFIES": "[C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0h2f-2964400000-60293a82e8041aa8b473"}, "peaks": [[59.456329, 3696.661377], [60.36916, 3915.371094], [84.040627, 4907.883789], [91.457932, 5170.848633], [92.55024, 20491.076172], [105.070473, 5028.88916], [107.085274, 5811.914551], [107.936447, 5056.565918], [111.742149, 5122.033203], [119.085983, 6979.618164], [124.553902, 5106.361328], [128.163879, 5525.888672], [131.085464, 4934.576172], [133.100479, 6191.616699], [142.122955, 6119.67041], [143.085037, 6700.209473], [143.408234, 4891.148926], [145.100906, 8677.392578], [147.116852, 9986.299805], [157.100967, 7998.995117], [159.116531, 18457.474609], [171.116409, 7257.762695], [173.007217, 5025.118652], [173.1315, 5709.90625], [180.137314, 5166.738281], [227.180084, 6523.006836], [253.194595, 46081.253906], [271.205078, 45610.324219], [308.594849, 5096.021484], [309.219696, 7205.579102], [394.309357, 53534.953125], [412.320618, 51887.277344], [430.331055, 22875.078125]], "ms2_explained_intensity": 0.7653}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "394.313000", "EXACTMASS": "393.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H43NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-26H,5-15H2,1-4H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427456", "EXTRACTSCAN": "2070", "SCANS": "959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "959", "FORMULA": "C24H43NOS", "INCHIAUX": "WRWNDGPTSFXHTQ-JDSQINEQSA-N", "SELFIES": "[C][S][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-4925000000-bc0d7e0c808cd79d046e"}, "peaks": [[50.001911, 19023.011719], [52.51355, 24892.070312], [52.639042, 21242.498047], [53.997299, 20331.201172], [54.413971, 22799.583984], [55.05497, 42319.300781], [67.054901, 114291.179688], [67.968658, 26096.96875], [69.070442, 60298.691406], [69.595497, 21181.320312], [75.026962, 1583460.25], [79.054657, 162746.484375], [81.070419, 607060.75], [82.073486, 32829.476562], [83.085907, 78316.539062], [91.054573, 136831.8125], [92.053284, 288688.40625], [92.549751, 102915.523438], [93.065063, 39771.574219], [93.07032, 372473.5], [95.08593, 798038.75], [97.101448, 109960.960938], [105.069946, 177714.875], [107.085732, 670289.4375], [109.094353, 55319.390625], [109.101387, 586253.3125], [111.116676, 47184.894531], [117.691917, 25127.267578], [119.085541, 322071.09375], [121.101158, 650041.25], [123.116928, 299010.21875], [131.085083, 33491.964844], [133.100983, 370652.125], [135.106186, 42339.175781], [135.116638, 1220659.625], [137.132599, 136348.4375], [145.101257, 112953.867188], [147.116608, 520419.5], [149.132278, 525798.6875], [151.147812, 97271.671875], [159.116348, 88054.757812], [161.132172, 570924.4375], [163.14801, 337907.8125], [165.163651, 101431.632812], [173.13266, 98416.992188], [175.147888, 531695.5625], [177.163254, 320431.84375], [187.147705, 63607.519531], [189.163376, 555673.9375], [191.17923, 292882.875], [201.163757, 105099.757812], [203.179199, 275397.65625], [215.178558, 174479.59375], [217.194794, 165857.8125], [229.194717, 147469.125], [266.988739, 26583.667969], [283.241943, 114675.585938], [285.256805, 974609.5], [303.267944, 77439.335938], [394.312897, 4892937.5]], "ms2_explained_intensity": 0.7184}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "394.313000", "EXACTMASS": "393.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H43NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-26H,5-15H2,1-4H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427457", "EXTRACTSCAN": "2071", "SCANS": "960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "960", "FORMULA": "C24H43NOS", "INCHIAUX": "WRWNDGPTSFXHTQ-JDSQINEQSA-N", "SELFIES": "[C][S][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-6619000000-a344638e4c8e8fe38d99"}, "peaks": [[55.054901, 293243.6875], [58.666821, 119753.867188], [61.011478, 170887.140625], [67.054916, 953802.1875], [69.070618, 416974.375], [75.026939, 26643906.0], [79.054718, 543009.5], [81.070473, 3543592.0], [81.074173, 89514.117188], [81.57225, 117232.4375], [83.086166, 900742.125], [91.054817, 546074.0], [92.053329, 2580095.0], [92.549629, 525198.25], [93.07032, 1904285.0], [95.080994, 137277.53125], [95.085907, 5389048.5], [97.101517, 412188.5625], [98.576912, 200366.109375], [104.481934, 123129.03125], [105.070129, 1307132.25], [107.085693, 2949841.5], [108.630592, 129631.648438], [109.065224, 117829.445312], [109.101379, 3503403.5], [117.069893, 113800.867188], [119.08567, 1691305.75], [121.101143, 3738932.0], [121.109154, 237748.21875], [123.116814, 2057447.625], [127.209732, 116522.5625], [133.100891, 1758621.875], [135.116592, 3980849.75], [137.132385, 976390.5625], [138.140182, 137337.96875], [145.101181, 335796.53125], [147.116409, 2095294.875], [149.132263, 5699810.5], [149.144302, 202721.640625], [151.14888, 143102.875], [152.293823, 133731.109375], [159.11618, 305396.40625], [161.132248, 2667598.5], [163.14772, 3287700.0], [173.132721, 401658.71875], [175.147781, 4339395.0], [177.163208, 1403969.625], [187.147079, 143839.328125], [189.163376, 3566195.25], [189.17894, 248458.5], [201.16391, 628907.5], [203.178986, 1990490.125], [215.178482, 615884.0], [217.195145, 457287.8125], [229.195236, 688851.375], [243.211487, 288829.9375], [259.241638, 492217.21875], [275.966858, 138025.53125], [285.256958, 4304963.5], [394.312897, 66040764.0], [394.418579, 387785.875]], "ms2_explained_intensity": 0.5678}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "394.313000", "EXACTMASS": "393.307", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H43NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-26H,5-15H2,1-4H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427458", "EXTRACTSCAN": "2072", "SCANS": "961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "961", "FORMULA": "C24H43NOS", "INCHIAUX": "WRWNDGPTSFXHTQ-JDSQINEQSA-N", "SELFIES": "[C][S][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-002f-7409000000-eb4f6fd8b2cab9ad4e1c"}, "peaks": [[55.055099, 181797.59375], [57.599522, 128214.1875], [57.985409, 118373.085938], [67.054863, 784693.0], [68.537689, 119475.992188], [69.070793, 221285.8125], [75.026932, 30489320.0], [78.487862, 158892.671875], [79.054848, 513483.5625], [81.070412, 2892593.0], [83.086067, 763959.1875], [91.054718, 382628.5], [92.053192, 1548737.375], [92.549622, 417389.875], [92.555557, 316325.25], [93.070358, 1620406.375], [95.085869, 3641566.75], [95.091499, 264583.0], [97.10157, 275446.21875], [98.576607, 166944.125], [105.070251, 933030.0625], [107.085732, 1908750.875], [109.101357, 1902235.75], [119.085403, 1062465.875], [121.101318, 2695339.0], [123.116852, 1222437.75], [125.953773, 132236.0], [126.148491, 140033.703125], [133.100967, 1228147.375], [135.116623, 2509163.25], [137.132462, 568415.75], [145.100998, 194004.28125], [147.116608, 1303745.25], [149.132278, 3411272.25], [159.116791, 282392.0], [161.132065, 1648071.875], [163.147842, 1857985.625], [175.147827, 2896471.0], [177.163574, 714487.5625], [187.148254, 162227.3125], [189.163635, 2029146.0], [201.16275, 226331.125], [203.178955, 1193085.0], [215.179993, 380314.71875], [217.194412, 195450.46875], [229.195267, 367701.28125], [230.995956, 135341.15625], [259.24234, 506188.78125], [285.256927, 2225016.75], [346.31131, 184919.65625], [394.312866, 56982984.0]], "ms2_explained_intensity": 0.5519}, {"metadata": {"COMPOUND_NAME": "Cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.273000", "EXACTMASS": "421.265", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H39NO3S/c1-14(25-21(13-29)22(27)28)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25,29H,4-13H2,1-3H3,(H,27,28)/t14?,15?,17-,18+,19-,20-,21?,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427459", "EXTRACTSCAN": "2073", "SCANS": "962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "962", "INCHIAUX": "PFGRDVAPXKVMQP-IIANGFRRSA-N", "FORMULA": "C24H39NO3S", "SELFIES": "[C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-00di-1734900000-ff78c66f40dc52c5703a"}, "peaks": [[61.010231, 30790.068359], [61.013569, 9434.792969], [66.69239, 4735.476074], [67.053886, 6939.639648], [75.026001, 11687.158203], [79.02095, 6877.344727], [79.054001, 6443.850586], [81.069061, 62062.347656], [81.074257, 9042.736328], [82.601997, 4426.38916], [83.085091, 8014.419922], [91.053787, 5859.286133], [92.55278, 24986.845703], [93.068901, 31905.904297], [95.084473, 45826.410156], [97.100327, 11119.209961], [102.047783, 5408.140137], [102.228561, 5510.105957], [104.051598, 51904.917969], [105.068703, 41515.257812], [107.084152, 38757.621094], [108.046913, 14064.521484], [109.099823, 48721.988281], [117.068748, 13406.132812], [119.084084, 52560.824219], [121.099518, 63094.796875], [122.025429, 18910.902344], [123.115143, 29920.181641], [131.085358, 37468.121094], [133.100998, 89653.8125], [135.11496, 42445.914062], [137.095245, 6017.313477], [137.13089, 11785.645508], [139.821762, 5934.770508], [143.083572, 16449.054688], [145.100952, 61110.269531], [147.116501, 123429.757812], [147.127304, 5092.671387], [149.094269, 16472.287109], [149.132202, 51928.566406], [157.099548, 19652.027344], [159.116577, 116119.484375], [160.202682, 5120.207031], [161.132248, 65042.730469], [163.147644, 50184.027344], [171.115036, 20349.130859], [173.132324, 88179.578125], [175.147797, 38877.472656], [177.162201, 16078.775391], [185.130829, 23097.619141], [187.147781, 73566.140625], [189.161987, 16952.529297], [191.178513, 7621.473145], [199.148056, 34361.53125], [200.154419, 14243.609375], [201.163101, 43915.242188], [202.16954, 7674.851074], [203.178528, 14419.866211], [213.163177, 66751.328125], [214.169846, 7332.923828], [215.178528, 32864.894531], [217.193726, 9168.310547], [227.178528, 62065.917969], [239.177917, 9122.835938], [241.19548, 26163.431641], [254.202393, 12198.773438], [255.208923, 7225.67627], [269.224945, 6383.04541], [272.211273, 12856.972656], [283.209717, 9727.959961], [283.241241, 240356.734375], [297.256531, 97804.78125], [301.250885, 17988.007812], [315.266968, 6627.578125], [326.282837, 9070.912109], [344.295135, 28224.166016], [358.309326, 760819.6875], [368.585419, 6214.311035], [404.298309, 72324.1875], [422.308411, 1685265.875], [585.041992, 7573.114258]], "ms2_explained_intensity": 0.4997}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "431.362000", "EXACTMASS": "430.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C27H46N2O2/c1-18(30)23-9-10-24-22-8-7-20-17-21(29-16-6-5-15-28-19(2)31)11-13-26(20,3)25(22)12-14-27(23,24)4/h20-25,29H,5-17H2,1-4H3,(H,28,31)/t20?,21?,22-,23+,24-,25-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427460", "EXTRACTSCAN": "2074", "SCANS": "963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "963", "INCHIAUX": "BALLDHFITVTABU-SXQGFJEVSA-N", "FORMULA": "C27H46N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-001i-1910800000-80545d36148f6a4a88cb"}, "peaks": [[60.544571, 4416.881348], [67.054901, 8750.527344], [69.653267, 4192.77832], [72.044853, 5477.605469], [72.081284, 16958.429688], [81.070518, 50553.207031], [92.550873, 39319.9375], [93.070221, 16937.621094], [95.085709, 21465.5], [98.096718, 5421.061035], [100.075783, 7800.938477], [105.069946, 19606.712891], [107.085762, 24032.941406], [107.415077, 4721.566895], [109.101303, 22422.849609], [110.551964, 5057.824219], [114.083397, 6582.203613], [114.091461, 170304.359375], [117.069977, 6580.751953], [119.085571, 35210.039062], [121.101349, 24731.373047], [121.109337, 5976.052246], [123.115997, 5654.524902], [130.049484, 6478.562988], [131.085037, 16591.416016], [131.117737, 196334.953125], [133.100906, 42049.941406], [134.269638, 5872.896973], [135.116333, 9691.557617], [143.085312, 6978.131836], [145.100815, 23273.244141], [147.116608, 48305.6875], [149.131332, 15748.849609], [157.133224, 57756.832031], [159.116486, 42411.628906], [161.132431, 35779.757812], [163.147766, 10901.15332], [165.993759, 5277.780762], [171.114136, 6040.945312], [173.132446, 39164.429688], [175.147873, 24220.542969], [185.131699, 6774.464355], [187.147263, 19736.570312], [189.163361, 10587.501953], [199.147461, 13940.114258], [200.156342, 8659.828125], [201.16333, 14031.195312], [213.162842, 17216.039062], [215.179276, 14746.648438], [227.17952, 29274.066406], [232.035934, 5178.143555], [277.443176, 6645.519531], [283.241455, 120319.875], [301.250031, 10466.104492], [390.336121, 26403.630859], [413.296082, 6159.494141], [413.351562, 174156.46875], [415.72348, 11230.251953], [431.361176, 716127.5625], [431.419891, 11070.919922], [501.589294, 5301.268555], [521.616699, 5633.783203], [561.228333, 5586.83252], [648.890808, 6000.287109], [870.794617, 6662.686035]], "ms2_explained_intensity": 0.6279}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "431.362000", "EXACTMASS": "430.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C27H46N2O2/c1-18(30)23-9-10-24-22-8-7-20-17-21(29-16-6-5-15-28-19(2)31)11-13-26(20,3)25(22)12-14-27(23,24)4/h20-25,29H,5-17H2,1-4H3,(H,28,31)/t20?,21?,22-,23+,24-,25-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427461", "EXTRACTSCAN": "2075", "SCANS": "964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "964", "INCHIAUX": "BALLDHFITVTABU-SXQGFJEVSA-N", "FORMULA": "C27H46N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-001i-1910700000-785fc167dd04c8868bef"}, "peaks": [[60.26247, 4971.520996], [67.054817, 7394.46582], [69.07032, 7156.336426], [69.213188, 5308.724121], [72.04493, 13830.875], [72.081421, 28427.537109], [74.262489, 4823.266113], [79.054733, 15110.554688], [81.070503, 38591.816406], [82.21048, 4465.564941], [89.134354, 4977.858398], [91.054604, 16446.878906], [92.550232, 38877.359375], [93.070297, 31969.980469], [95.086037, 36434.898438], [105.070343, 48096.367188], [107.085632, 33512.367188], [109.101433, 32362.751953], [114.083214, 10498.227539], [114.091507, 313149.65625], [114.097832, 4736.088379], [114.099823, 5991.92334], [117.069908, 13364.213867], [119.085342, 47988.648438], [121.101067, 33993.230469], [123.116837, 16068.71875], [123.981117, 5651.352051], [131.085388, 33786.761719], [131.117813, 278442.875], [131.127945, 9928.871094], [133.101074, 61450.113281], [135.116623, 15283.050781], [143.085449, 8132.627441], [143.618698, 5524.332031], [144.093948, 6752.154297], [145.100998, 45627.132812], [147.116577, 77845.515625], [149.132706, 26609.347656], [157.101486, 20619.572266], [159.116699, 80451.929688], [161.132004, 47234.5], [163.147781, 24163.294922], [171.116501, 15306.672852], [171.604385, 5335.865723], [173.132034, 64188.503906], [175.147919, 24252.494141], [177.163971, 5156.100586], [185.131927, 25846.123047], [187.148407, 39250.671875], [189.163025, 6369.677734], [199.147781, 25949.845703], [200.156403, 14770.742188], [201.163635, 21096.4375], [203.17952, 6244.740234], [213.163391, 37167.382812], [215.179993, 12859.503906], [227.179031, 32702.896484], [241.193008, 10592.117188], [264.679291, 5580.905273], [283.241333, 89323.664062], [304.013184, 5208.313965], [428.069183, 5395.318359], [431.362152, 1240782.5]], "ms2_explained_intensity": 0.5803}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "431.362000", "EXACTMASS": "430.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C27H46N2O2/c1-18(30)23-9-10-24-22-8-7-20-17-21(29-16-6-5-15-28-19(2)31)11-13-26(20,3)25(22)12-14-27(23,24)4/h20-25,29H,5-17H2,1-4H3,(H,28,31)/t20?,21?,22-,23+,24-,25-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427462", "EXTRACTSCAN": "2076", "SCANS": "965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "965", "INCHIAUX": "BALLDHFITVTABU-SXQGFJEVSA-N", "FORMULA": "C27H46N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-001i-3940000000-bd155361682f211917e1"}, "peaks": [[65.31311, 35775.921875], [67.054893, 68996.648438], [69.099113, 31803.431641], [70.949432, 37580.488281], [72.045128, 46436.386719], [72.081367, 149021.390625], [72.436073, 34761.410156], [79.054787, 154330.859375], [81.065613, 57088.441406], [81.070442, 1968440.25], [83.000793, 32238.464844], [91.054741, 57186.417969], [92.552078, 293912.6875], [93.070328, 293881.4375], [93.190224, 33232.882812], [95.085693, 312975.5], [97.101784, 37903.253906], [105.069893, 221673.15625], [107.085823, 292473.96875], [109.101372, 191746.0], [114.091476, 1320886.0], [119.085762, 184474.921875], [121.101028, 245484.171875], [123.116417, 69422.476562], [131.085388, 154138.96875], [131.107513, 46870.453125], [131.117767, 3020311.5], [131.127823, 93327.445312], [133.100922, 222943.9375], [135.116364, 284272.625], [145.100861, 246075.625], [147.116714, 294331.5625], [149.13205, 215915.90625], [159.116714, 263222.0625], [161.132126, 350446.84375], [163.147675, 68616.53125], [164.414795, 35979.035156], [171.116547, 38081.667969], [173.131744, 298652.84375], [175.147446, 263498.4375], [176.631516, 46141.332031], [185.132004, 50309.355469], [187.147598, 424337.28125], [189.163376, 300183.0], [199.147934, 61840.488281], [201.163406, 238556.515625], [203.178513, 62239.179688], [213.163193, 137462.890625], [215.179367, 186900.703125], [217.194641, 135539.09375], [227.179031, 162911.296875], [257.225952, 109633.632812], [283.241333, 3434074.5], [283.273651, 73276.742188], [301.251556, 289968.15625], [431.362915, 431645.375]], "ms2_explained_intensity": 0.9353}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.303000", "EXACTMASS": "461.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-19-10-12-26(3)18(15-19)6-7-20-22-9-8-21(17(2)29)27(22,4)13-11-23(20)26/h5,18-24,28H,1,6-16H2,2-4H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427463", "EXTRACTSCAN": "2077", "SCANS": "966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "966", "INCHIAUX": "JUYOUKOVGKURKX-SVKIJMLZSA-N", "FORMULA": "C27H43NO3S", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03ea-1930200000-85c0e55f04844b52fed7"}, "peaks": [[67.576729, 5003.916016], [73.011177, 16908.882812], [80.094002, 6013.5], [81.070557, 31883.533203], [92.550079, 23852.666016], [93.070251, 16929.439453], [95.085693, 27920.111328], [97.073883, 5970.225098], [105.07016, 16728.267578], [107.085678, 23724.630859], [109.101418, 19524.888672], [112.062477, 4447.364258], [117.06987, 5568.745605], [119.085739, 17867.898438], [121.101357, 35055.902344], [123.116577, 13799.674805], [131.085449, 17050.591797], [133.101181, 45383.269531], [135.116425, 18239.466797], [145.03154, 78578.453125], [145.10144, 10676.491211], [147.11647, 43782.164062], [149.132507, 35489.585938], [159.116943, 44007.871094], [161.132523, 36302.75], [162.058029, 43419.859375], [163.147263, 29388.763672], [163.25824, 5445.245605], [164.091019, 6180.585938], [171.11586, 6914.720703], [173.132309, 51720.960938], [175.147751, 21963.121094], [177.162811, 8451.228516], [185.131699, 11019.787109], [187.147308, 30621.041016], [189.164413, 12739.65918], [199.146881, 12434.663086], [200.155075, 5062.45459], [201.163223, 12059.129883], [203.178879, 11428.634766], [204.905487, 5029.091309], [213.163681, 21404.716797], [215.177505, 8376.674805], [227.177109, 24022.476562], [283.241547, 155664.71875], [301.248901, 10834.851562], [329.263062, 8766.786133], [359.026093, 7126.46875], [461.830231, 17019.607422], [462.301361, 155713.359375], [462.407379, 12082.110352], [619.398193, 8914.107422], [620.391846, 14043.614258], [794.298462, 6867.251465], [928.473511, 6301.937988]], "ms2_explained_intensity": 0.7495}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.303000", "EXACTMASS": "461.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-19-10-12-26(3)18(15-19)6-7-20-22-9-8-21(17(2)29)27(22,4)13-11-23(20)26/h5,18-24,28H,1,6-16H2,2-4H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427464", "EXTRACTSCAN": "2078", "SCANS": "967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "967", "INCHIAUX": "JUYOUKOVGKURKX-SVKIJMLZSA-N", "FORMULA": "C27H43NO3S", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01qa-3930200000-4a7024c59177f8feed50"}, "peaks": [[67.054718, 9395.69043], [69.079491, 10029.40918], [73.010902, 18062.523438], [73.115402, 5180.586426], [74.009323, 4665.737793], [78.067207, 4933.869629], [79.054512, 9980.732422], [79.063828, 28352.888672], [80.32431, 4531.100586], [81.070427, 54420.730469], [91.05455, 7626.539551], [92.552193, 29693.603516], [93.070236, 28553.228516], [95.058311, 23891.314453], [95.085739, 46599.933594], [96.077469, 8582.944336], [96.089783, 8679.813477], [96.283852, 5016.421875], [97.074257, 78972.390625], [97.101196, 10662.62207], [98.105377, 16198.018555], [105.069817, 34949.996094], [107.085693, 43214.363281], [109.10144, 37703.945312], [117.070068, 14613.18457], [119.085327, 39148.515625], [121.093369, 6301.73291], [121.101143, 54797.257812], [123.116592, 16376.505859], [131.085251, 39539.113281], [133.101151, 66888.015625], [135.116318, 38268.378906], [137.132141, 9190.524414], [145.031525, 124475.492188], [145.101379, 34146.117188], [147.116653, 77769.148438], [149.095551, 10608.745117], [149.13208, 50361.027344], [151.111237, 10499.749023], [157.10112, 6088.314453], [159.116592, 86475.648438], [161.131943, 46166.074219], [162.057907, 73417.671875], [163.147659, 38859.0625], [164.091324, 7207.026855], [165.163483, 8808.390625], [171.11615, 12336.768555], [173.120438, 5042.19043], [173.132401, 77946.617188], [175.147751, 35897.597656], [177.161804, 14683.527344], [179.123566, 5254.00293], [185.131271, 21688.404297], [187.147629, 41075.0625], [189.162842, 24575.154297], [199.147232, 16671.791016], [200.155014, 11311.37207], [200.801727, 5364.333008], [201.163589, 25372.800781], [203.179276, 34282.050781], [213.162872, 37898.34375], [215.178879, 16336.361328], [217.193771, 7083.94043], [227.178589, 49643.90625], [255.208084, 7399.722656], [265.423035, 5859.64502], [283.208801, 8265.519531], [283.241302, 290206.375], [283.271881, 5106.096191], [285.256042, 17804.087891], [329.26355, 84118.390625], [330.267059, 6616.686523], [361.143951, 5976.70459], [361.296265, 12012.027344], [363.309265, 6852.058594], [381.324036, 6391.944824], [407.320312, 12580.59082], [461.833435, 43850.308594], [462.300262, 212044.140625], [466.350494, 8111.147461], [615.202698, 6581.290039], [619.395203, 10153.296875], [620.386658, 22853.234375], [934.192932, 6518.229004]], "ms2_explained_intensity": 0.7322}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.304000", "EXACTMASS": "461.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O", "INCHI": "InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-19-10-12-26(3)18(15-19)6-7-20-22-9-8-21(17(2)29)27(22,4)13-11-23(20)26/h5,18-24,28H,1,6-16H2,2-4H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427465", "EXTRACTSCAN": "2079", "SCANS": "968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "968", "INCHIAUX": "JUYOUKOVGKURKX-SVKIJMLZSA-N", "FORMULA": "C27H43NO3S", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][=N][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-1920400000-cd06f1c75229296105c5"}, "peaks": [[67.054863, 18904.429688], [73.011353, 135671.453125], [79.054787, 13234.03125], [79.671333, 4495.362793], [81.070427, 78217.28125], [81.389069, 5558.766602], [83.085968, 10111.416992], [85.065117, 20203.371094], [90.30719, 5635.29248], [92.548927, 15333.811523], [92.554977, 11499.512695], [93.070427, 44467.453125], [95.085876, 92812.335938], [97.10157, 5534.721191], [105.070084, 39048.472656], [105.873138, 5357.34082], [107.085693, 75164.117188], [109.101311, 65037.503906], [111.080811, 6304.10791], [114.091003, 7892.174805], [117.069878, 7457.58252], [119.085602, 44444.796875], [121.101196, 62049.261719], [123.116577, 26022.714844], [128.630997, 5528.302246], [131.085373, 29859.972656], [133.100922, 56194.84375], [135.116638, 97056.890625], [137.095642, 19478.554688], [145.031586, 657830.5], [145.1008, 56287.425781], [147.116608, 89535.03125], [149.132126, 80037.296875], [151.111847, 11921.322266], [157.100555, 10487.181641], [159.116501, 82975.328125], [161.132172, 76992.890625], [162.058014, 165809.03125], [162.071899, 6501.193359], [163.147797, 78101.3125], [165.127411, 11862.116211], [171.11618, 9396.948242], [173.132233, 102348.140625], [175.147705, 62710.527344], [177.126633, 6928.813965], [177.164246, 18582.861328], [179.142822, 8431.814453], [183.985413, 6192.617188], [185.132492, 15601.990234], [187.147659, 67384.226562], [189.1633, 20238.220703], [191.142929, 15821.092773], [199.147568, 17372.712891], [200.157623, 6377.595215], [201.163376, 94877.507812], [205.158691, 11333.582031], [207.762054, 6692.483398], [213.163361, 29558.035156], [215.178925, 18602.009766], [217.194656, 14307.457031], [219.173111, 11963.426758], [227.178604, 60403.941406], [241.195236, 13439.648438], [243.20993, 10987.632812], [255.210678, 11764.182617], [257.225372, 24391.791016], [283.20929, 7802.525879], [283.241425, 300350.34375], [301.251892, 66520.914062], [318.279144, 23794.714844], [322.782471, 5527.273438], [420.257019, 8927.001953], [444.303436, 12373.123047], [461.839539, 8882.175781], [462.302673, 1073435.875], [462.40155, 129347.960938], [610.187988, 6811.379883], [620.400879, 8789.208984], [742.60022, 6394.381836]], "ms2_explained_intensity": 0.7186}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "392.298000", "EXACTMASS": "391.291", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25H,5-15H2,1-4H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427466", "EXTRACTSCAN": "2080", "SCANS": "969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "969", "INCHIAUX": "JXYMIWWIHQLHAY-XDTPEUKLSA-N", "FORMULA": "C24H41NOS", "SELFIES": "[C][S][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-2519000000-4bd60d4e215555b96090"}, "peaks": [[55.054932, 63909.886719], [57.070759, 33012.265625], [58.065788, 129103.125], [67.054909, 150173.984375], [69.070549, 160634.59375], [75.026962, 2226788.25], [76.076286, 282898.8125], [79.054741, 169000.59375], [81.070511, 682203.375], [83.086128, 153101.546875], [88.018097, 28474.722656], [91.054733, 145046.09375], [92.053322, 329339.5625], [92.552521, 131070.632812], [93.070328, 504749.5625], [95.085953, 818370.5625], [97.101822, 171742.453125], [98.085747, 32498.003906], [98.230583, 32403.580078], [105.070137, 530844.75], [107.0858, 1015969.25], [107.091599, 21846.21875], [107.093132, 37496.460938], [109.101349, 785492.3125], [111.117332, 43735.59375], [117.069931, 129388.390625], [119.085632, 692796.875], [121.101189, 821368.8125], [123.116852, 369607.75], [129.069672, 40557.277344], [131.085266, 396234.78125], [133.101089, 974543.5], [135.116653, 852136.5], [137.096115, 39141.671875], [137.13237, 179648.953125], [143.085556, 109523.5625], [145.101028, 535778.875], [147.116653, 1201846.625], [147.128464, 51885.660156], [149.095551, 107102.0625], [149.132294, 720156.9375], [151.111404, 109740.703125], [151.1474, 72706.375], [157.100647, 203653.703125], [159.116547, 1103685.875], [161.132217, 969457.75], [163.147797, 471538.59375], [165.163956, 40906.8125], [171.116501, 145642.046875], [173.132248, 893729.8125], [175.14801, 472345.40625], [177.163498, 211470.171875], [181.798462, 33866.332031], [185.132339, 325528.28125], [186.140045, 46892.417969], [187.147797, 533147.4375], [189.162994, 311207.5625], [191.179306, 155941.390625], [199.147995, 302713.75], [200.155365, 218832.125], [201.163239, 400519.125], [203.179184, 327374.375], [205.194656, 129571.632812], [213.163269, 406910.8125], [214.170486, 52000.925781], [215.178772, 326167.3125], [217.194885, 96400.492188], [227.178909, 797129.875], [229.195084, 72952.382812], [241.196716, 63566.3125], [243.2099, 42910.960938], [255.210938, 55205.0], [257.226074, 77421.84375], [259.116211, 29452.53125], [283.208954, 64083.363281], [283.241455, 2446646.5], [299.272095, 94899.101562], [301.251129, 116415.09375], [392.24411, 140022.0625], [392.29718, 7280840.0], [392.351135, 19320498.0], [392.455994, 138987.4375], [429.833771, 40642.890625], [484.080109, 41192.417969], [675.150513, 37781.875]], "ms2_explained_intensity": 0.4861}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "392.298000", "EXACTMASS": "391.291", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25H,5-15H2,1-4H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427467", "EXTRACTSCAN": "2081", "SCANS": "970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "970", "INCHIAUX": "JXYMIWWIHQLHAY-XDTPEUKLSA-N", "FORMULA": "C24H41NOS", "SELFIES": "[C][S][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000x-7669000000-ebe1b03105e9bad878cd"}, "peaks": [[57.925091, 16685.708984], [61.163189, 20784.271484], [67.054916, 49962.183594], [69.062111, 19402.203125], [75.026947, 2203647.0], [75.030441, 28942.503906], [75.033203, 32948.464844], [76.076111, 25786.927734], [79.054909, 53970.113281], [81.065514, 26008.099609], [81.07045, 1280344.75], [81.073967, 30821.0], [83.086166, 46626.648438], [84.802818, 23448.408203], [85.064972, 26448.972656], [91.054573, 37667.332031], [92.053421, 157989.84375], [92.553177, 126425.882812], [93.070389, 189725.78125], [95.085869, 241544.640625], [97.101334, 51675.363281], [105.070084, 137017.078125], [107.085831, 166018.078125], [109.101334, 196718.21875], [119.085854, 128759.734375], [121.10099, 220343.71875], [123.116898, 92570.53125], [131.085739, 94551.96875], [133.100952, 191881.875], [135.116623, 262554.5625], [145.100708, 169254.09375], [147.116608, 252586.0], [149.132278, 216655.953125], [155.084961, 23610.337891], [157.100815, 27261.595703], [159.116348, 198758.984375], [161.13237, 231687.46875], [163.148087, 120701.8125], [164.551132, 26937.050781], [173.132721, 221519.59375], [175.147614, 237039.78125], [177.163635, 53348.710938], [187.147766, 332874.84375], [189.163208, 209763.25], [191.143875, 52177.011719], [191.177948, 31203.296875], [199.149002, 56726.636719], [201.163223, 230775.125], [203.180176, 77645.398438], [213.163788, 86635.125], [215.179504, 100896.367188], [217.195068, 82781.523438], [227.177887, 140394.96875], [238.240891, 22326.691406], [240.001755, 22092.576172], [241.194977, 64289.46875], [255.210861, 32837.375], [257.226501, 69798.414062], [283.215179, 38732.214844], [283.241333, 2729222.75], [285.258789, 27997.066406], [301.251343, 368288.6875], [344.292755, 28459.859375], [392.298248, 4353940.0], [392.351166, 778663.875], [394.769135, 25162.591797], [444.656738, 25228.869141]], "ms2_explained_intensity": 0.6752}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1(C(=O)O)CCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO3/c1-17(28-27(24(30)31)12-4-5-13-27)21-8-9-22-20-7-6-18-16-19(29)10-14-25(18,2)23(20)11-15-26(21,22)3/h17-23,28-29H,4-16H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427468", "EXTRACTSCAN": "2082", "SCANS": "971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "971", "FORMULA": "C27H45NO3", "INCHIAUX": "LJZMHAXYRRUXHW-SEKQVPFSSA-N", "SELFIES": "[C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-3910600000-a3a334f654e2dce6306a"}, "peaks": [[67.054893, 4643.010254], [70.065536, 5918.561035], [74.243607, 3751.181396], [81.070473, 32796.640625], [83.08577, 8069.993164], [83.096779, 5073.243164], [84.076981, 5687.506836], [84.081322, 71709.085938], [85.201637, 4479.276855], [92.550797, 29217.298828], [93.070084, 14342.067383], [95.086014, 41266.332031], [105.070061, 7230.246094], [107.085327, 27324.375], [109.10173, 31563.267578], [119.085701, 13988.086914], [121.101212, 42078.4375], [123.116493, 20582.009766], [130.086121, 145786.671875], [131.117828, 10541.145508], [133.100708, 14779.586914], [135.116531, 44497.878906], [137.13179, 10626.541992], [147.116333, 21328.759766], [149.132416, 70659.09375], [150.347366, 5193.777344], [161.131958, 30276.705078], [163.148026, 34992.632812], [175.14769, 56748.761719], [175.871918, 4936.712402], [177.163193, 12362.904297], [187.145691, 5755.780762], [189.16394, 40802.542969], [203.179459, 24959.892578], [215.179001, 6457.888184], [229.195099, 5488.746582], [259.242096, 8195.142578], [285.25705, 80269.203125], [379.495148, 6218.431641], [432.284546, 11437.976562], [432.345428, 443790.5625], [463.148376, 5229.910645], [552.229797, 5207.378418]], "ms2_explained_intensity": 0.6298}, {"metadata": {"COMPOUND_NAME": "Cycloleucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "432.346000", "EXACTMASS": "431.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC1(C(=O)O)CCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO3/c1-17(28-27(24(30)31)12-4-5-13-27)21-8-9-22-20-7-6-18-16-19(29)10-14-25(18,2)23(20)11-15-26(21,22)3/h17-23,28-29H,4-16H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,25+,26-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427469", "EXTRACTSCAN": "2083", "SCANS": "972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "972", "FORMULA": "C27H45NO3", "INCHIAUX": "LJZMHAXYRRUXHW-SEKQVPFSSA-N", "SELFIES": "[C][C][Branch1][S][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-3910500000-a500540b146d83dcbe9b"}, "peaks": [[53.453869, 3849.927002], [55.665791, 4225.946289], [67.054901, 11763.149414], [81.070351, 38364.585938], [81.31292, 4831.053223], [83.085953, 9814.147461], [83.755478, 4870.962891], [84.081329, 95501.648438], [92.548576, 13677.927734], [92.554604, 13845.243164], [93.070267, 22146.939453], [95.08596, 49068.277344], [97.101669, 5761.892578], [105.07019, 8364.759766], [107.085983, 32201.089844], [109.10125, 32355.103516], [119.085808, 10463.292969], [121.101181, 37398.921875], [123.116524, 16415.392578], [124.390182, 4910.424805], [130.078308, 4417.765137], [130.08609, 151844.390625], [133.100937, 18693.533203], [134.07222, 5352.999512], [135.116547, 46910.957031], [137.131775, 14879.958008], [142.572662, 4531.131836], [144.553635, 4887.374023], [146.123657, 5718.856445], [147.116562, 22041.595703], [149.132248, 65732.085938], [150.369812, 5394.42334], [159.734375, 4924.160156], [161.132614, 31717.058594], [163.14772, 35715.027344], [175.147781, 49835.058594], [177.16301, 11554.569336], [189.163498, 41337.703125], [201.163635, 7752.054199], [203.179108, 32665.382812], [215.179077, 10050.819336], [229.194427, 11478.783203], [259.241699, 14286.790039], [285.256561, 68476.515625], [386.341522, 6514.148926], [432.284302, 8954.479492], [432.345917, 385057.09375], [451.237976, 5873.467773]], "ms2_explained_intensity": 0.6743}, {"metadata": {"COMPOUND_NAME": "proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.320000", "EXACTMASS": "375.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO2/c1-16(27)20-7-8-21-19-6-5-17-15-18(25-13-4-14-26)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25-26H,4-15H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427470", "EXTRACTSCAN": "2084", "SCANS": "973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "973", "INCHIAUX": "WGFSMUHOVMDTIK-WSUXTEATSA-N", "FORMULA": "C24H41NO2", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-004i-1739000000-789ae92e0de5746da576"}, "peaks": [[58.06588, 12691.641602], [62.647171, 5013.865234], [64.787354, 3974.526367], [67.054741, 7314.567383], [76.076302, 88552.382812], [79.054466, 8593.896484], [81.070351, 39299.40625], [83.086029, 5997.495117], [92.549522, 20846.234375], [93.070312, 27879.277344], [93.075089, 5440.333496], [95.085823, 35941.332031], [104.886292, 4419.102051], [105.070099, 32274.894531], [107.08577, 48048.355469], [109.101227, 33363.332031], [112.238274, 4926.67627], [117.069763, 7017.969727], [119.085419, 39727.449219], [121.101303, 44440.621094], [123.116699, 11102.071289], [124.990028, 5005.463379], [129.069611, 5152.214355], [131.08519, 31981.773438], [133.101151, 77296.460938], [135.116669, 35210.546875], [143.085327, 10445.450195], [144.09256, 5189.428223], [145.1008, 47493.078125], [147.116409, 78715.054688], [149.096283, 7555.841797], [149.132309, 41397.726562], [157.100845, 21959.201172], [159.116531, 106007.742188], [161.13205, 51092.546875], [163.147766, 33526.816406], [171.116562, 14719.509766], [173.132278, 81298.257812], [175.147766, 36724.71875], [177.163605, 11445.966797], [185.132141, 21415.896484], [187.148087, 50599.8125], [189.163406, 12115.9375], [199.14801, 24388.378906], [200.155457, 20543.820312], [201.163269, 25517.265625], [203.179108, 18477.052734], [213.16333, 54920.726562], [214.17009, 6005.22998], [215.179367, 36362.863281], [227.178757, 81371.757812], [243.210129, 5463.532227], [283.241333, 226858.21875], [301.25116, 12351.298828], [376.319977, 1254353.0], [415.235535, 5616.874512], [553.431885, 6184.333008], [719.206909, 6542.814941]], "ms2_explained_intensity": 0.5345}, {"metadata": {"COMPOUND_NAME": "proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.320000", "EXACTMASS": "375.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO2/c1-16(27)20-7-8-21-19-6-5-17-15-18(25-13-4-14-26)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25-26H,4-15H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427471", "EXTRACTSCAN": "2085", "SCANS": "974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "974", "INCHIAUX": "WGFSMUHOVMDTIK-WSUXTEATSA-N", "FORMULA": "C24H41NO2", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-003r-5965000000-aadca176f4857568df4d"}, "peaks": [[58.06583, 39996.4375], [67.054749, 34879.425781], [69.070442, 19611.548828], [72.690376, 13102.822266], [76.076347, 268643.96875], [79.054718, 69626.359375], [81.065529, 36294.9375], [81.070442, 1021024.9375], [81.07457, 18252.005859], [83.085938, 19096.46875], [85.952217, 13766.506836], [90.508377, 15712.330078], [91.05468, 64453.398438], [92.548866, 54853.855469], [92.555138, 39846.875], [93.070374, 145409.390625], [95.085983, 173065.6875], [97.10128, 19723.78125], [105.070122, 168371.09375], [107.085808, 202562.71875], [109.101433, 143689.21875], [117.069862, 49030.820312], [119.085693, 154527.921875], [121.101311, 166927.875], [123.116798, 68686.695312], [128.322662, 16254.885742], [131.085892, 102029.960938], [133.100967, 205571.90625], [135.11644, 110006.882812], [137.132584, 19290.720703], [143.085632, 35515.78125], [145.101044, 143700.0625], [147.116592, 250767.4375], [149.131851, 136719.1875], [157.100479, 42551.097656], [159.116592, 247053.15625], [161.132187, 253111.265625], [163.147232, 88416.84375], [171.116364, 33663.480469], [173.13208, 253463.65625], [175.14769, 208321.265625], [177.163116, 23488.294922], [185.13176, 54974.804688], [187.147873, 215639.78125], [189.163635, 114599.601562], [199.147568, 87899.726562], [200.155365, 33556.902344], [201.163589, 150899.1875], [201.503922, 16783.220703], [203.179047, 46235.628906], [213.163727, 109365.40625], [215.179138, 119655.695312], [217.19458, 50978.828125], [227.178696, 110629.265625], [241.193161, 26277.445312], [241.648575, 16446.373047], [257.225616, 73845.296875], [283.241364, 1740874.75], [283.273834, 37065.503906], [301.251953, 268324.25], [376.320129, 1868946.5]], "ms2_explained_intensity": 0.7623}, {"metadata": {"COMPOUND_NAME": "proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.320000", "EXACTMASS": "375.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO2/c1-16(27)20-7-8-21-19-6-5-17-15-18(25-13-4-14-26)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25-26H,4-15H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427472", "EXTRACTSCAN": "2086", "SCANS": "975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "975", "INCHIAUX": "WGFSMUHOVMDTIK-WSUXTEATSA-N", "FORMULA": "C24H41NO2", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-0059-3659000000-810fc21b60fd2d623a2f"}, "peaks": [[52.486401, 7141.764648], [58.065731, 29679.667969], [63.803871, 8664.40918], [67.054893, 21377.824219], [67.44503, 9091.075195], [72.580971, 8823.219727], [76.072128, 10216.547852], [76.076347, 201094.53125], [79.05481, 21096.271484], [81.065514, 11290.56543], [81.070427, 416701.3125], [83.086014, 12976.992188], [84.287956, 8616.993164], [91.054626, 11933.869141], [92.554337, 28135.632812], [93.070251, 50134.304688], [95.085854, 96925.992188], [105.070129, 68653.8125], [107.085838, 98319.742188], [109.101402, 74562.085938], [116.190826, 8598.882812], [119.08577, 47643.269531], [121.101257, 94321.25], [123.116524, 34290.90625], [131.085495, 20554.757812], [133.100891, 66536.4375], [135.11673, 103847.476562], [137.132767, 12011.03418], [143.085968, 8141.911133], [145.100906, 50982.511719], [147.116394, 104402.242188], [149.132416, 94176.046875], [157.100952, 10706.626953], [159.116409, 90022.3125], [161.132217, 103552.257812], [163.147705, 75425.414062], [171.116409, 11970.675781], [173.132355, 105578.773438], [175.147995, 100300.421875], [177.163696, 12731.046875], [185.132355, 14417.838867], [187.147949, 115535.359375], [189.163208, 57575.355469], [190.752136, 9909.755859], [191.142731, 21643.863281], [199.147919, 18927.90625], [201.163315, 106606.789062], [203.179001, 15387.22168], [213.163162, 31415.089844], [215.179199, 38516.171875], [217.195801, 19003.890625], [227.178406, 58411.179688], [241.195251, 18204.587891], [243.210068, 10046.999023], [246.079315, 9952.331055], [246.105911, 9651.344727], [257.225281, 29415.630859], [277.954529, 10238.27832], [283.241394, 934026.25], [283.274384, 17478.322266], [301.25235, 127275.585938], [376.320099, 2168606.5], [715.885742, 12517.548828], [719.237305, 15812.383789], [759.426147, 9679.445312]], "ms2_explained_intensity": 0.5851}, {"metadata": {"COMPOUND_NAME": "proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.320000", "EXACTMASS": "375.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO2/c1-16(27)20-7-8-21-19-6-5-17-15-18(25-13-4-14-26)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25-26H,4-15H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:3876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427473", "EXTRACTSCAN": "2087", "SCANS": "976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "976", "INCHIAUX": "WGFSMUHOVMDTIK-WSUXTEATSA-N", "FORMULA": "C24H41NO2", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=Branch1][N][C][C][C][O][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]", "SPLASH": "splash10-000i-4970000000-b30ef59e8eece88d55ab"}, "peaks": [[55.734779, 3977.189697], [55.915581, 3395.4646], [81.07032, 12134.679688], [84.326828, 4641.634277], [92.550194, 16505.634766], [95.086067, 7575.048828], [101.846367, 4750.429199], [109.101051, 4916.90332], [121.101341, 8245.238281], [123.116661, 5336.339355], [135.116562, 9850.632812], [149.132278, 15940.155273], [161.131424, 7855.613281], [163.147797, 5529.731934], [175.148041, 13790.461914], [177.163055, 4840.22998], [189.163712, 20145.765625], [203.17865, 7825.963379], [283.243652, 4449.722656], [284.224365, 4671.679199], [285.257172, 66603.625], [314.894928, 4424.940918]], "ms2_explained_intensity": 0.8215}, {"metadata": {"COMPOUND_NAME": "Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.288000", "EXACTMASS": "435.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427474", "EXTRACTSCAN": "2088", "SCANS": "977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "977", "INCHIAUX": "LYSRBYFQPXKVNT-DEMKVUQYSA-N", "FORMULA": "C25H41NO3S", "SELFIES": "[C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-2920600000-d9bf71233ec5c603deda"}, "peaks": [[81.070549, 28291.984375], [88.021767, 21896.990234], [92.548851, 12500.890625], [92.554863, 7654.900879], [93.070061, 17161.134766], [95.085732, 32955.964844], [105.070023, 7074.511719], [107.085564, 20566.765625], [109.101288, 24778.769531], [119.085587, 10796.255859], [120.047577, 10962.717773], [121.101151, 31177.900391], [123.116402, 20573.410156], [124.730339, 4582.896973], [133.100403, 14429.37207], [133.109924, 4960.659668], [134.017639, 7639.300293], [134.02681, 79233.03125], [135.116684, 34908.421875], [136.042236, 10669.255859], [137.131027, 5162.764648], [147.116013, 14312.957031], [149.132248, 51471.121094], [150.135315, 5913.943848], [159.116684, 7193.967285], [161.132172, 26674.433594], [161.143692, 5324.818848], [163.147614, 34797.492188], [166.475479, 4649.613281], [173.131638, 5612.004395], [175.148041, 33731.742188], [177.163116, 11530.798828], [189.163315, 41885.597656], [193.139877, 5307.08252], [201.162292, 10687.62793], [203.179443, 30665.40625], [220.855042, 5530.545898], [229.193802, 11378.936523], [259.240601, 12328.760742], [271.497009, 5488.811523], [283.241364, 15124.786133], [285.256409, 66081.382812], [340.298431, 9775.018555], [372.324249, 13476.671875], [395.314972, 19241.976562], [404.298737, 51045.113281], [436.285034, 308432.1875], [503.696472, 5490.287109]], "ms2_explained_intensity": 0.6763}, {"metadata": {"COMPOUND_NAME": "Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.288000", "EXACTMASS": "435.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427475", "EXTRACTSCAN": "2089", "SCANS": "978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "978", "INCHIAUX": "LYSRBYFQPXKVNT-DEMKVUQYSA-N", "FORMULA": "C25H41NO3S", "SELFIES": "[C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-3943600000-e57042ba98d9595b794e"}, "peaks": [[61.011299, 14750.652344], [63.21109, 5064.29834], [63.514332, 4605.450195], [67.054962, 7422.396484], [69.070602, 4967.098145], [75.026848, 19423.626953], [79.021423, 5059.976562], [79.054817, 10316.90625], [81.066063, 7574.062988], [81.070473, 88692.578125], [83.086067, 10051.254883], [85.706413, 4629.567383], [88.02211, 34858.339844], [91.054626, 7948.445312], [92.553841, 17845.232422], [93.070442, 31044.556641], [95.085899, 48955.050781], [97.101677, 8027.763672], [104.053223, 17404.371094], [105.069931, 20557.074219], [107.085701, 35780.914062], [109.101212, 32266.179688], [117.070343, 7210.499023], [119.085693, 22621.394531], [121.10128, 38030.195312], [123.116821, 23584.675781], [133.10112, 34081.035156], [134.026871, 119127.96875], [135.116669, 55906.246094], [136.042435, 11622.176758], [143.085342, 8226.681641], [145.101074, 23880.761719], [147.116653, 61925.429688], [149.132339, 73187.007812], [157.101166, 7487.608887], [159.11673, 40415.628906], [161.132217, 47102.976562], [163.148041, 38957.914062], [173.132278, 18637.658203], [175.147736, 69073.6875], [177.163681, 21691.316406], [187.147583, 25169.970703], [189.163391, 52909.742188], [199.14827, 9129.060547], [201.163574, 20969.789062], [203.179703, 36957.507812], [213.163025, 24311.833984], [215.179367, 25828.462891], [227.179108, 11790.870117], [229.194611, 13138.454102], [250.823273, 6728.926758], [253.194641, 6444.367676], [255.00647, 5715.072754], [259.241913, 17946.220703], [269.226532, 9195.946289], [283.241272, 114461.085938], [283.27063, 10331.859375], [285.25708, 85519.585938], [297.257599, 39422.816406], [301.252441, 8677.512695], [372.325439, 315270.46875], [395.316071, 19133.464844], [418.31366, 24702.714844], [436.276611, 109921.664062], [436.331696, 533066.0], [717.880371, 8134.52832], [721.423645, 6496.210938]], "ms2_explained_intensity": 0.7074}, {"metadata": {"COMPOUND_NAME": "Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.287000", "EXACTMASS": "435.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427476", "EXTRACTSCAN": "2090", "SCANS": "979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "979", "INCHIAUX": "LYSRBYFQPXKVNT-DEMKVUQYSA-N", "FORMULA": "C25H41NO3S", "SELFIES": "[C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-2820900000-751f09129a5ae57cccd9"}, "peaks": [[75.026863, 27002.974609], [76.710228, 4503.49707], [81.070534, 30305.349609], [83.085983, 6010.125488], [88.022278, 7973.906738], [92.552116, 32054.146484], [93.070312, 12709.293945], [95.085861, 31530.142578], [97.046417, 5243.669434], [103.026138, 5057.030762], [105.070251, 56206.328125], [107.085632, 23485.298828], [107.884453, 5125.305664], [109.101219, 27157.894531], [119.085632, 17454.527344], [121.101013, 25862.638672], [122.096191, 11227.459961], [123.116707, 17181.689453], [131.08519, 11504.119141], [133.101349, 34758.566406], [134.026749, 17826.908203], [134.923309, 5870.498047], [135.116501, 24493.404297], [145.101074, 20002.464844], [147.116348, 37783.304688], [149.13237, 41816.589844], [157.101059, 9972.566406], [159.116272, 34883.328125], [161.131958, 17777.591797], [163.147949, 14665.044922], [171.117447, 6740.645996], [173.131912, 17625.167969], [175.148148, 27038.25], [177.163345, 10001.863281], [185.132401, 10290.53125], [187.147583, 17151.070312], [189.163544, 26591.5], [199.148254, 6951.648926], [201.163177, 7300.39209], [203.17923, 14995.234375], [213.163208, 12397.59082], [215.178085, 12229.068359], [227.178894, 15345.574219], [283.241272, 63696.019531], [285.256866, 37571.921875], [297.258118, 6777.067383], [315.267517, 7689.33252], [369.257843, 6089.279785], [395.318237, 11765.587891], [418.313599, 37506.59375], [436.287018, 160247.765625], [436.356049, 401867.125], [436.412079, 4665.437988], [636.951294, 6240.392578], [672.273438, 6430.605957]], "ms2_explained_intensity": 0.5611}, {"metadata": {"COMPOUND_NAME": "Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.288000", "EXACTMASS": "435.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427477", "EXTRACTSCAN": "2091", "SCANS": "980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "980", "INCHIAUX": "LYSRBYFQPXKVNT-DEMKVUQYSA-N", "FORMULA": "C25H41NO3S", "SELFIES": "[C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-3820900000-374d5816b82030195ab8"}, "peaks": [[71.691643, 3955.297119], [75.026756, 7030.455078], [76.888382, 4460.137695], [81.070427, 10145.586914], [88.022011, 12237.948242], [92.551689, 21428.251953], [93.070618, 6035.11084], [95.086014, 12580.111328], [105.07016, 12928.708008], [107.085564, 7744.189453], [109.101486, 9099.199219], [119.085861, 5022.109863], [121.101242, 9998.47168], [123.116966, 7408.790527], [133.100891, 7312.215332], [134.026917, 39345.230469], [135.116592, 14716.891602], [147.11647, 8829.449219], [149.132416, 12180.561523], [161.1315, 12657.113281], [172.120773, 5279.541504], [175.147461, 10324.634766], [179.760941, 5659.280273], [189.162811, 7757.021973], [203.178604, 11325.245117], [219.64241, 4882.638672], [270.620514, 5658.712402], [283.242554, 7919.829102], [285.257568, 20240.710938], [351.633667, 6083.446777], [355.02002, 5102.03418], [436.286743, 92177.179688], [436.356049, 86565.921875], [633.641602, 5158.033691], [637.13739, 6051.470215], [718.032532, 6609.203125], [746.012024, 5556.620117]], "ms2_explained_intensity": 0.4985}, {"metadata": {"COMPOUND_NAME": "Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "389.352000", "EXACTMASS": "388.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H44N2O/c1-17(28)21-8-9-22-20-7-6-18-16-19(27-15-5-4-14-26)10-12-24(18,2)23(20)11-13-25(21,22)3/h18-23,27H,4-16,26H2,1-3H3/t18?,19?,20-,21+,22-,23-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427478", "EXTRACTSCAN": "2092", "SCANS": "981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "981", "INCHIAUX": "GWCFTNSHALMJSN-XYYPVJIPSA-N", "FORMULA": "C25H44N2O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-000i-5629000000-8fc08a52e0dacc816d26"}, "peaks": [[53.632938, 4029.483154], [54.991199, 4985.363281], [64.300484, 4576.40625], [65.560303, 4766.68457], [66.447678, 5101.15625], [67.054901, 8039.839844], [69.070633, 7683.54248], [69.198677, 4959.984863], [72.081459, 505011.40625], [72.085632, 13270.942383], [79.054718, 12708.087891], [81.066147, 6936.08252], [81.070473, 104326.023438], [83.085876, 5932.26123], [89.107742, 29189.15625], [90.836739, 4442.597168], [91.05452, 17723.191406], [91.067863, 5137.506836], [92.548203, 14110.029297], [92.554779, 20196.8125], [93.070282, 33295.316406], [95.086029, 35512.277344], [105.070183, 43068.324219], [107.08577, 50343.230469], [109.101418, 32924.203125], [117.069839, 11774.979492], [119.085564, 40726.773438], [121.101303, 49258.019531], [123.116493, 21701.431641], [129.07019, 5782.793457], [131.08548, 31142.513672], [133.100937, 69128.117188], [135.116653, 34105.132812], [137.095596, 6549.291016], [143.085114, 14128.053711], [145.100616, 44867.285156], [147.116562, 84138.304688], [149.132477, 44448.253906], [151.11174, 12488.875977], [157.10083, 15724.192383], [159.116501, 94281.46875], [161.132263, 49136.832031], [163.147827, 24478.869141], [170.776031, 4890.218262], [171.116501, 9142.834961], [173.132034, 74392.664062], [175.147568, 37155.234375], [177.162994, 6833.157227], [185.132156, 17553.220703], [187.147766, 49051.320312], [189.163818, 14902.351562], [199.147354, 21534.451172], [200.109589, 4776.952637], [200.155869, 14198.042969], [201.163071, 27282.267578], [203.179199, 20010.603516], [213.163315, 43276.242188], [215.179214, 18237.640625], [227.178909, 41706.582031], [283.241272, 230378.390625], [301.251373, 33134.628906], [318.27951, 27169.371094], [372.324951, 126998.023438], [389.351562, 1270694.875]], "ms2_explained_intensity": 0.6194}, {"metadata": {"COMPOUND_NAME": "Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "389.352000", "EXACTMASS": "388.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H44N2O/c1-17(28)21-8-9-22-20-7-6-18-16-19(27-15-5-4-14-26)10-12-24(18,2)23(20)11-13-25(21,22)3/h18-23,27H,4-16,26H2,1-3H3/t18?,19?,20-,21+,22-,23-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427479", "EXTRACTSCAN": "2093", "SCANS": "982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "982", "INCHIAUX": "GWCFTNSHALMJSN-XYYPVJIPSA-N", "FORMULA": "C25H44N2O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-000i-1109000000-1858133fa4d2d909b7fb"}, "peaks": [[58.065739, 12406.553711], [58.06839, 4674.500977], [60.151871, 3789.427246], [72.081467, 32276.929688], [75.092194, 4410.20752], [81.070396, 12800.311523], [92.552917, 17221.910156], [93.070152, 7267.803223], [95.085869, 7613.337891], [109.101707, 5156.00293], [119.085503, 5872.670898], [121.101097, 7137.239746], [133.101242, 9393.837891], [145.131271, 5291.645508], [147.11676, 12218.524414], [159.116943, 9812.786133], [161.132187, 9477.987305], [163.148163, 5605.089355], [165.752213, 4798.291504], [171.706314, 4521.332031], [173.132965, 5995.502441], [187.147812, 4636.742676], [213.162445, 9507.244141], [222.991989, 5113.359375], [227.179031, 5973.855957], [283.241272, 21972.529297], [372.324921, 117158.703125], [389.351837, 585518.5625], [389.404388, 10887.382812]], "ms2_explained_intensity": 0.3056}, {"metadata": {"COMPOUND_NAME": "Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "389.352000", "EXACTMASS": "388.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H44N2O/c1-17(28)21-8-9-22-20-7-6-18-16-19(27-15-5-4-14-26)10-12-24(18,2)23(20)11-13-25(21,22)3/h18-23,27H,4-16,26H2,1-3H3/t18?,19?,20-,21+,22-,23-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427480", "EXTRACTSCAN": "2094", "SCANS": "983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "983", "INCHIAUX": "GWCFTNSHALMJSN-XYYPVJIPSA-N", "FORMULA": "C25H44N2O", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][#Branch1][N][C][C][C][C][N][C][C][C@][Ring1][N][Branch1][C][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C]", "SPLASH": "splash10-0019-3339000000-b284dd500ac173c62db6"}, "peaks": [[72.08149, 221366.09375], [81.070473, 127427.828125], [87.091858, 10863.886719], [89.107872, 38893.277344], [92.547729, 11744.021484], [92.554008, 26729.589844], [93.070267, 14927.009766], [95.085716, 21824.212891], [97.101463, 5551.562012], [105.070084, 19840.613281], [107.086067, 27195.21875], [109.101372, 19870.005859], [119.085579, 20437.394531], [121.101196, 24974.714844], [123.116676, 10885.112305], [131.085327, 10268.555664], [133.100952, 19563.769531], [135.11673, 21357.857422], [145.100784, 16092.753906], [147.116714, 38749.445312], [149.131927, 26800.730469], [151.111313, 5811.584961], [154.271149, 5287.765625], [159.116669, 21459.5], [161.132553, 27334.441406], [163.148163, 14985.619141], [173.132385, 27797.710938], [175.147705, 27187.884766], [187.148041, 41882.214844], [189.163635, 18639.068359], [201.162598, 26107.814453], [203.179031, 6390.388184], [213.162735, 10787.141602], [215.178772, 13241.385742], [217.195129, 6183.53125], [227.178925, 20452.357422], [241.196075, 6114.425781], [283.209106, 8618.226562], [283.241516, 348353.09375], [283.273376, 10671.06543], [301.252655, 51385.90625], [318.279633, 9171.709961], [372.325195, 135702.84375], [389.351868, 940267.0625], [531.743652, 6091.907715], [651.003784, 6364.460449]], "ms2_explained_intensity": 0.5876}, {"metadata": {"COMPOUND_NAME": "Glucosamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "480.331000", "EXACTMASS": "479.325", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H45NO6/c1-15(31)19-6-7-20-18-5-4-16-12-17(28-22(13-29)24(33)25(34)23(32)14-30)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,16-25,28,30,32-34H,4-12,14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,23+,24+,25+,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427481", "EXTRACTSCAN": "2095", "SCANS": "984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "984", "INCHIAUX": "NCBOXPWBPNOHFE-CFWDKEMQSA-N", "FORMULA": "C27H45NO6", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]", "SPLASH": "splash10-01q9-3920600000-497d9695659f65cfc14c"}, "peaks": [[50.87767, 4433.256836], [51.08556, 3838.677734], [51.368599, 4342.834473], [52.09721, 4504.46582], [53.369942, 5446.279297], [60.044899, 6326.431152], [76.362846, 4637.230469], [77.72374, 4323.984863], [77.85041, 5913.641602], [81.070343, 10400.414062], [84.921089, 4340.381348], [92.548981, 19513.679688], [92.555267, 10420.563477], [93.070419, 5553.629395], [93.853882, 5423.549805], [94.343399, 4439.066895], [95.085876, 11352.429688], [105.070122, 14608.542969], [107.085701, 10049.174805], [119.085564, 14823.249023], [121.101112, 15665.892578], [131.085388, 12131.807617], [133.100998, 20569.695312], [135.116547, 6408.44043], [139.061508, 6296.543945], [144.065292, 7159.321289], [145.101089, 10818.660156], [147.116943, 14495.823242], [149.132324, 9276.605469], [155.560013, 5237.717773], [159.116486, 22852.251953], [160.246902, 5140.395996], [161.132935, 9979.728516], [162.075714, 39785.773438], [167.575363, 5834.648926], [173.132446, 15547.651367], [185.131378, 5518.361328], [187.148468, 11877.540039], [201.164215, 7388.103027], [209.712433, 5865.117188], [213.163406, 13222.09375], [227.17865, 16440.587891], [283.241241, 38067.761719], [386.161469, 5610.446777], [410.320343, 5716.049805], [462.320221, 71393.546875], [480.3302, 93285.226562], [480.392548, 8108.804688]], "ms2_explained_intensity": 0.6729}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.315000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3/c1-15(27)19-8-9-20-18-7-6-16-14-17(26-23(2,3)22(28)29)10-12-24(16,4)21(18)11-13-25(19,20)5/h16-21,26H,6-14H2,1-5H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427482", "EXTRACTSCAN": "2096", "SCANS": "985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "985", "INCHIAUX": "LHMAOTGLCCYXLP-HXCCRYRLSA-N", "FORMULA": "C25H41NO3", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-0udi-1411900000-47cd0461ccf457c4518c"}, "peaks": [[57.075779, 3885.310303], [58.120548, 4311.413574], [62.542782, 3891.155273], [67.055038, 10039.676758], [72.081512, 67804.554688], [72.869614, 5058.658203], [73.084869, 9986.893555], [76.076286, 14311.698242], [78.928688, 4770.904297], [79.054947, 9226.241211], [81.070442, 14752.87793], [83.086143, 5903.271484], [88.076279, 10676.105469], [91.054573, 5997.494141], [92.553093, 17395.494141], [93.070343, 17781.767578], [95.085793, 22126.681641], [105.070183, 29332.136719], [107.085648, 29411.369141], [109.101463, 13796.670898], [117.069923, 8884.017578], [119.085838, 22281.552734], [121.101349, 21634.144531], [123.080017, 5930.378906], [128.239365, 5056.187012], [129.070572, 9093.375], [131.085342, 28800.046875], [133.101303, 50118.46875], [135.117111, 17233.740234], [141.06871, 5299.746582], [143.085617, 25799.351562], [145.101303, 27405.625], [147.116608, 70702.992188], [148.120667, 5538.225586], [149.132553, 13074.470703], [151.111267, 8228.135742], [154.123352, 7789.522949], [157.101135, 22736.082031], [159.116577, 50777.941406], [161.131973, 25194.5], [169.101624, 7603.27002], [171.11647, 14499.349609], [173.131958, 37904.183594], [175.147888, 13805.318359], [181.102219, 5575.54834], [183.116379, 13393.287109], [185.132416, 35514.050781], [187.148376, 16140.804688], [196.121124, 4964.4375], [197.132721, 11841.762695], [199.147964, 18079.013672], [201.127792, 10560.772461], [201.162872, 5865.344238], [203.1436, 9384.65332], [209.132935, 6970.072266], [211.147736, 10690.919922], [213.164719, 16209.135742], [223.146347, 6365.588867], [225.164154, 12776.175781], [227.178741, 8199.683594], [229.158386, 6579.643555], [237.164322, 11946.611328], [251.181381, 5675.684082], [253.172592, 5607.705566], [253.194397, 31167.099609], [265.194641, 13578.609375], [281.226044, 10057.995117], [283.240631, 8007.347656], [284.24649, 22026.625], [293.224976, 40248.210938], [311.236664, 80982.007812], [329.247681, 11990.679688], [381.63446, 5817.513184], [386.305878, 18018.691406], [387.344238, 39027.394531], [404.269867, 16306.768555], [404.316315, 1091385.5], [404.370758, 217986.25], [517.815063, 5946.313477], [833.712646, 8035.68457], [834.062805, 5910.9375]], "ms2_explained_intensity": 0.4067}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "431.362000", "EXACTMASS": "430.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20,22-25,28H,5-17H2,1-4H3,(H,29,30)/t18?,20?,22-,23+,24-,25-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427483", "EXTRACTSCAN": "2097", "SCANS": "986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "986", "INCHIAUX": "PDKSIUPCVXTBPI-TTWJPJFLSA-N", "FORMULA": "C27H46N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1910800000-80545d36148f6a4a88cb"}, "peaks": [[60.544571, 4416.881348], [67.054901, 8750.527344], [69.653267, 4192.77832], [72.044853, 5477.605469], [72.081284, 16958.429688], [81.070518, 50553.207031], [92.550873, 39319.9375], [93.070221, 16937.621094], [95.085709, 21465.5], [98.096718, 5421.061035], [100.075783, 7800.938477], [105.069946, 19606.712891], [107.085762, 24032.941406], [107.415077, 4721.566895], [109.101303, 22422.849609], [110.551964, 5057.824219], [114.083397, 6582.203613], [114.091461, 170304.359375], [117.069977, 6580.751953], [119.085571, 35210.039062], [121.101349, 24731.373047], [121.109337, 5976.052246], [123.115997, 5654.524902], [130.049484, 6478.562988], [131.085037, 16591.416016], [131.117737, 196334.953125], [133.100906, 42049.941406], [134.269638, 5872.896973], [135.116333, 9691.557617], [143.085312, 6978.131836], [145.100815, 23273.244141], [147.116608, 48305.6875], [149.131332, 15748.849609], [157.133224, 57756.832031], [159.116486, 42411.628906], [161.132431, 35779.757812], [163.147766, 10901.15332], [165.993759, 5277.780762], [171.114136, 6040.945312], [173.132446, 39164.429688], [175.147873, 24220.542969], [185.131699, 6774.464355], [187.147263, 19736.570312], [189.163361, 10587.501953], [199.147461, 13940.114258], [200.156342, 8659.828125], [201.16333, 14031.195312], [213.162842, 17216.039062], [215.179276, 14746.648438], [227.17952, 29274.066406], [232.035934, 5178.143555], [277.443176, 6645.519531], [283.241455, 120319.875], [301.250031, 10466.104492], [390.336121, 26403.630859], [413.296082, 6159.494141], [413.351562, 174156.46875], [415.72348, 11230.251953], [431.361176, 716127.5625], [431.419891, 11070.919922], [501.589294, 5301.268555], [521.616699, 5633.783203], [561.228333, 5586.83252], [648.890808, 6000.287109], [870.794617, 6662.686035]], "ms2_explained_intensity": 0.6279}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "431.362000", "EXACTMASS": "430.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20,22-25,28H,5-17H2,1-4H3,(H,29,30)/t18?,20?,22-,23+,24-,25-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427484", "EXTRACTSCAN": "2098", "SCANS": "987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "987", "INCHIAUX": "PDKSIUPCVXTBPI-TTWJPJFLSA-N", "FORMULA": "C27H46N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1910700000-785fc167dd04c8868bef"}, "peaks": [[60.26247, 4971.520996], [67.054817, 7394.46582], [69.07032, 7156.336426], [69.213188, 5308.724121], [72.04493, 13830.875], [72.081421, 28427.537109], [74.262489, 4823.266113], [79.054733, 15110.554688], [81.070503, 38591.816406], [82.21048, 4465.564941], [89.134354, 4977.858398], [91.054604, 16446.878906], [92.550232, 38877.359375], [93.070297, 31969.980469], [95.086037, 36434.898438], [105.070343, 48096.367188], [107.085632, 33512.367188], [109.101433, 32362.751953], [114.083214, 10498.227539], [114.091507, 313149.65625], [114.097832, 4736.088379], [114.099823, 5991.92334], [117.069908, 13364.213867], [119.085342, 47988.648438], [121.101067, 33993.230469], [123.116837, 16068.71875], [123.981117, 5651.352051], [131.085388, 33786.761719], [131.117813, 278442.875], [131.127945, 9928.871094], [133.101074, 61450.113281], [135.116623, 15283.050781], [143.085449, 8132.627441], [143.618698, 5524.332031], [144.093948, 6752.154297], [145.100998, 45627.132812], [147.116577, 77845.515625], [149.132706, 26609.347656], [157.101486, 20619.572266], [159.116699, 80451.929688], [161.132004, 47234.5], [163.147781, 24163.294922], [171.116501, 15306.672852], [171.604385, 5335.865723], [173.132034, 64188.503906], [175.147919, 24252.494141], [177.163971, 5156.100586], [185.131927, 25846.123047], [187.148407, 39250.671875], [189.163025, 6369.677734], [199.147781, 25949.845703], [200.156403, 14770.742188], [201.163635, 21096.4375], [203.17952, 6244.740234], [213.163391, 37167.382812], [215.179993, 12859.503906], [227.179031, 32702.896484], [241.193008, 10592.117188], [264.679291, 5580.905273], [283.241333, 89323.664062], [304.013184, 5208.313965], [428.069183, 5395.318359], [431.362152, 1240782.5]], "ms2_explained_intensity": 0.5803}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "431.362000", "EXACTMASS": "430.356", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20,22-25,28H,5-17H2,1-4H3,(H,29,30)/t18?,20?,22-,23+,24-,25-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427485", "EXTRACTSCAN": "2099", "SCANS": "988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "988", "INCHIAUX": "PDKSIUPCVXTBPI-TTWJPJFLSA-N", "FORMULA": "C27H46N2O2", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-3940000000-bd155361682f211917e1"}, "peaks": [[65.31311, 35775.921875], [67.054893, 68996.648438], [69.099113, 31803.431641], [70.949432, 37580.488281], [72.045128, 46436.386719], [72.081367, 149021.390625], [72.436073, 34761.410156], [79.054787, 154330.859375], [81.065613, 57088.441406], [81.070442, 1968440.25], [83.000793, 32238.464844], [91.054741, 57186.417969], [92.552078, 293912.6875], [93.070328, 293881.4375], [93.190224, 33232.882812], [95.085693, 312975.5], [97.101784, 37903.253906], [105.069893, 221673.15625], [107.085823, 292473.96875], [109.101372, 191746.0], [114.091476, 1320886.0], [119.085762, 184474.921875], [121.101028, 245484.171875], [123.116417, 69422.476562], [131.085388, 154138.96875], [131.107513, 46870.453125], [131.117767, 3020311.5], [131.127823, 93327.445312], [133.100922, 222943.9375], [135.116364, 284272.625], [145.100861, 246075.625], [147.116714, 294331.5625], [149.13205, 215915.90625], [159.116714, 263222.0625], [161.132126, 350446.84375], [163.147675, 68616.53125], [164.414795, 35979.035156], [171.116547, 38081.667969], [173.131744, 298652.84375], [175.147446, 263498.4375], [176.631516, 46141.332031], [185.132004, 50309.355469], [187.147598, 424337.28125], [189.163376, 300183.0], [199.147934, 61840.488281], [201.163406, 238556.515625], [203.178513, 62239.179688], [213.163193, 137462.890625], [215.179367, 186900.703125], [217.194641, 135539.09375], [227.179031, 162911.296875], [257.225952, 109633.632812], [283.241333, 3434074.5], [283.273651, 73276.742188], [301.251556, 289968.15625], [431.362915, 431645.375]], "ms2_explained_intensity": 0.9353}, {"metadata": {"COMPOUND_NAME": "Cysteamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.282000", "EXACTMASS": "377.275", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H39NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-16,18-21,24,26H,4-14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427486", "EXTRACTSCAN": "2100", "SCANS": "989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "989", "INCHIAUX": "QTSJOJQEOLEWBC-IQVSZQIHSA-N", "FORMULA": "C23H39NOS", "SELFIES": "[C][C][Branch1][Branch1][N][C][C][S][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2948000000-c759480cc3a0995d8463"}, "peaks": [[55.05497, 9760.707031], [58.065762, 6183.111816], [60.4137, 4878.041504], [61.011219, 4404.904785], [64.760269, 4536.900879], [67.054848, 10692.475586], [69.070572, 8614.445312], [71.996498, 4626.47168], [76.076401, 52331.199219], [78.037773, 31058.996094], [79.05468, 16322.301758], [80.564331, 4279.969238], [81.070419, 81374.570312], [83.086113, 15836.856445], [89.442146, 5013.066895], [90.771927, 4419.595703], [91.054558, 21564.373047], [92.547768, 9294.107422], [92.554359, 21706.242188], [93.070374, 39732.613281], [95.085892, 87421.796875], [97.101418, 15535.634766], [102.242607, 5456.872559], [105.035927, 4935.588379], [105.070198, 55554.476562], [107.085762, 78563.53125], [109.101402, 65856.445312], [111.116928, 6205.332031], [112.614868, 5200.704102], [117.069893, 19439.335938], [119.085426, 67649.171875], [121.101227, 104991.4375], [123.116791, 38752.664062], [131.085678, 49075.820312], [133.101028, 122495.484375], [135.116684, 85602.273438], [137.131973, 14054.201172], [143.085083, 7240.029297], [145.101074, 52372.695312], [147.116638, 137696.8125], [149.09552, 14621.837891], [149.120926, 9959.893555], [149.132309, 114417.71875], [151.111664, 15212.519531], [151.148468, 7630.214844], [157.100845, 20680.007812], [159.116653, 165546.03125], [159.570358, 5549.071289], [161.097, 5362.271484], [161.132233, 96588.242188], [163.147812, 89909.53125], [165.163391, 7277.234863], [171.116745, 19652.955078], [173.132187, 124779.90625], [175.147797, 83116.195312], [177.163422, 25959.199219], [185.132065, 37848.804688], [186.140244, 8109.552734], [187.147934, 77829.859375], [189.163055, 36400.851562], [191.17952, 5375.212402], [199.148422, 31501.080078], [200.15535, 27406.220703], [201.163406, 49202.859375], [203.179138, 45570.59375], [213.163406, 66318.210938], [214.171371, 5948.47998], [215.179123, 52319.265625], [217.194275, 5411.175293], [227.17897, 111038.070312], [229.195877, 6251.386719], [241.194611, 9031.626953], [255.209305, 12740.592773], [257.223877, 7579.182129], [272.653839, 5663.642578], [283.241272, 464821.46875], [283.273651, 12232.992188], [285.256439, 30415.052734], [301.251068, 30743.798828], [378.281372, 816849.375], [378.335114, 925010.5], [773.416016, 6245.699219]], "ms2_explained_intensity": 0.616}, {"metadata": {"COMPOUND_NAME": "Cysteamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.287000", "EXACTMASS": "377.275", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H39NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-16,18-21,24,26H,4-14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427487", "EXTRACTSCAN": "2101", "SCANS": "990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "990", "INCHIAUX": "QTSJOJQEOLEWBC-IQVSZQIHSA-N", "FORMULA": "C23H39NOS", "SELFIES": "[C][C][Branch1][Branch1][N][C][C][S][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1209000000-49b69b4f275c8d5b8d50"}, "peaks": [[55.054951, 23356.988281], [58.06596, 86631.867188], [58.906151, 11916.152344], [67.054787, 53605.933594], [69.070427, 22292.167969], [76.072128, 29937.197266], [76.076347, 616182.3125], [79.054863, 25769.863281], [81.070442, 316973.5625], [83.086113, 96276.664062], [91.054489, 24845.25], [92.547577, 31825.960938], [92.553772, 47597.296875], [93.070312, 145259.921875], [94.582512, 24441.84375], [95.085983, 397056.75], [97.101402, 44706.609375], [105.070061, 63976.535156], [107.0858, 182289.140625], [109.101418, 253418.109375], [119.085899, 88272.851562], [121.101273, 296332.40625], [123.116814, 176749.546875], [133.100998, 151734.9375], [135.116714, 308072.6875], [137.132278, 61319.296875], [145.10054, 27027.890625], [147.116623, 191836.296875], [149.13237, 525214.6875], [149.144516, 24356.613281], [151.147781, 21956.730469], [153.225388, 13472.180664], [159.116714, 36089.761719], [161.13208, 274443.8125], [163.147842, 289582.375], [173.132492, 30093.648438], [175.147858, 425353.03125], [177.163528, 102479.890625], [187.148163, 28304.701172], [189.163391, 296826.40625], [191.17923, 15804.041992], [201.163437, 51815.820312], [203.17897, 212095.953125], [215.179291, 62973.210938], [217.194717, 39577.855469], [218.225281, 15444.796875], [229.193787, 71922.023438], [243.210373, 19548.335938], [259.242493, 57204.972656], [283.240784, 84037.898438], [285.25705, 277916.25], [372.461212, 16806.017578], [378.234924, 79434.367188], [378.25946, 26617.894531], [378.335785, 11561026.0], [378.41626, 66790.90625], [378.436035, 88717.507812], [515.299805, 14338.03125], [614.248108, 18552.318359], [678.873169, 16181.822266], [777.566223, 18977.876953]], "ms2_explained_intensity": 0.3132}, {"metadata": {"COMPOUND_NAME": "cystine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.291000", "EXACTMASS": "542.285", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O5S2/c1-15(29-23(25(33)34)14-36-35-13-22(28)24(31)32)19-6-7-20-18-5-4-16-12-17(30)8-10-26(16,2)21(18)9-11-27(19,20)3/h15-23,29-30H,4-14,28H2,1-3H3,(H,31,32)(H,33,34)/t15?,16?,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427488", "EXTRACTSCAN": "2102", "SCANS": "991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "991", "INCHIAUX": "UOANUCIWUGSRIN-BNYJQNJCSA-N", "FORMULA": "C27H46N2O5S2", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=C][C][S][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-006x-2930220000-af703cc1f43760f03122"}, "peaks": [[50.081501, 4357.960938], [50.13472, 4882.375977], [55.055, 6435.410645], [59.385349, 5422.03418], [60.362968, 5282.731445], [60.365379, 12044.832031], [60.38076, 4883.112793], [67.054863, 18904.486328], [69.07048, 5886.730957], [74.006569, 10742.949219], [74.024269, 19750.347656], [79.054604, 10737.838867], [81.070374, 70623.554688], [83.086067, 18315.472656], [91.054749, 12133.741211], [92.550369, 30049.015625], [93.070267, 37727.3125], [95.08593, 80052.359375], [105.070198, 27173.771484], [107.085693, 51598.816406], [109.101334, 53031.492188], [119.085709, 35008.324219], [120.011467, 68852.125], [121.101334, 65049.179688], [122.026993, 42839.164062], [123.116707, 27536.837891], [133.100861, 29437.980469], [135.116501, 74337.414062], [137.132355, 13127.804688], [142.270294, 6471.39209], [145.100876, 11005.296875], [147.116531, 38865.621094], [149.132141, 92826.945312], [149.142792, 7338.181152], [151.148026, 6116.288574], [151.983139, 132556.953125], [153.999374, 8829.357422], [159.118011, 7163.105469], [161.132141, 46272.632812], [163.147934, 54786.703125], [164.091354, 9664.050781], [166.225052, 5451.775391], [173.13298, 6918.449707], [175.009048, 7441.083984], [175.147858, 84881.59375], [177.16423, 19307.126953], [187.148132, 7857.67334], [189.163147, 56213.050781], [195.026505, 20229.109375], [201.163513, 9774.896484], [203.179169, 36353.671875], [215.179581, 11040.603516], [217.19455, 9124.095703], [229.195374, 21798.646484], [241.030533, 192619.140625], [259.24176, 15560.144531], [283.241058, 8965.125977], [285.256592, 103743.539062], [422.271301, 270758.5625], [422.328918, 11467.318359], [466.352844, 12110.130859], [502.551636, 6789.346191], [543.291809, 314585.125], [543.374878, 17251.9375], [566.681519, 7648.90332]], "ms2_explained_intensity": 0.8215}, {"metadata": {"COMPOUND_NAME": "cystine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.292000", "EXACTMASS": "542.285", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O5S2/c1-15(29-23(25(33)34)14-36-35-13-22(28)24(31)32)19-6-7-20-18-5-4-16-12-17(30)8-10-26(16,2)21(18)9-11-27(19,20)3/h15-23,29-30H,4-14,28H2,1-3H3,(H,31,32)(H,33,34)/t15?,16?,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427489", "EXTRACTSCAN": "2103", "SCANS": "992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "992", "INCHIAUX": "UOANUCIWUGSRIN-BNYJQNJCSA-N", "FORMULA": "C27H46N2O5S2", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=C][C][S][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-3920230000-15bb76f708535f4b3dc6"}, "peaks": [[57.613129, 4852.339355], [60.365742, 4761.092285], [67.054909, 5784.169922], [74.024483, 5108.452148], [81.070557, 27006.945312], [91.054703, 6371.904297], [92.55069, 37931.882812], [93.070229, 12590.249023], [95.085899, 34943.273438], [105.070137, 11835.920898], [107.085541, 21996.496094], [109.101143, 18665.324219], [112.675034, 6208.86377], [119.084969, 10116.119141], [120.011337, 18922.736328], [121.101013, 20718.693359], [121.570129, 6101.167969], [122.027008, 12382.292969], [123.116791, 12505.513672], [128.32959, 6912.634277], [128.728912, 6762.660156], [133.100967, 13661.726562], [135.116486, 26197.138672], [147.116135, 15948.958984], [149.132233, 34926.449219], [151.983551, 30889.521484], [161.132172, 18580.435547], [163.147705, 17394.464844], [164.091324, 13525.908203], [174.192108, 6105.588867], [175.148102, 31806.886719], [177.163818, 7099.082031], [187.147995, 6002.605957], [189.163361, 28323.861328], [197.963669, 6380.616211], [203.179306, 24318.634766], [229.196121, 5984.836426], [241.030121, 48240.585938], [285.257233, 37120.640625], [311.212524, 6246.802246], [404.261047, 13328.005859], [422.270538, 83108.960938], [442.173767, 6469.519043], [481.311798, 6246.836914], [525.283875, 13289.978516], [542.873657, 13023.089844], [543.287537, 96398.3125], [543.378296, 35760.417969], [565.689636, 6728.445312], [567.47052, 6749.3125]], "ms2_explained_intensity": 0.7383}, {"metadata": {"COMPOUND_NAME": "Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.288000", "EXACTMASS": "435.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22(10-13-30)23(28)29)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26,30H,4-14H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427490", "EXTRACTSCAN": "2104", "SCANS": "993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "993", "INCHIAUX": "XZSASWAKJCMXFD-REZFEBJDSA-N", "FORMULA": "C25H41NO3S", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-2920600000-d9bf71233ec5c603deda"}, "peaks": [[81.070549, 28291.984375], [88.021767, 21896.990234], [92.548851, 12500.890625], [92.554863, 7654.900879], [93.070061, 17161.134766], [95.085732, 32955.964844], [105.070023, 7074.511719], [107.085564, 20566.765625], [109.101288, 24778.769531], [119.085587, 10796.255859], [120.047577, 10962.717773], [121.101151, 31177.900391], [123.116402, 20573.410156], [124.730339, 4582.896973], [133.100403, 14429.37207], [133.109924, 4960.659668], [134.017639, 7639.300293], [134.02681, 79233.03125], [135.116684, 34908.421875], [136.042236, 10669.255859], [137.131027, 5162.764648], [147.116013, 14312.957031], [149.132248, 51471.121094], [150.135315, 5913.943848], [159.116684, 7193.967285], [161.132172, 26674.433594], [161.143692, 5324.818848], [163.147614, 34797.492188], [166.475479, 4649.613281], [173.131638, 5612.004395], [175.148041, 33731.742188], [177.163116, 11530.798828], [189.163315, 41885.597656], [193.139877, 5307.08252], [201.162292, 10687.62793], [203.179443, 30665.40625], [220.855042, 5530.545898], [229.193802, 11378.936523], [259.240601, 12328.760742], [271.497009, 5488.811523], [283.241364, 15124.786133], [285.256409, 66081.382812], [340.298431, 9775.018555], [372.324249, 13476.671875], [395.314972, 19241.976562], [404.298737, 51045.113281], [436.285034, 308432.1875], [503.696472, 5490.287109]], "ms2_explained_intensity": 0.6763}, {"metadata": {"COMPOUND_NAME": "Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.288000", "EXACTMASS": "435.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22(10-13-30)23(28)29)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26,30H,4-14H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427491", "EXTRACTSCAN": "2105", "SCANS": "994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "994", "INCHIAUX": "XZSASWAKJCMXFD-REZFEBJDSA-N", "FORMULA": "C25H41NO3S", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-3943600000-e57042ba98d9595b794e"}, "peaks": [[61.011299, 14750.652344], [63.21109, 5064.29834], [63.514332, 4605.450195], [67.054962, 7422.396484], [69.070602, 4967.098145], [75.026848, 19423.626953], [79.021423, 5059.976562], [79.054817, 10316.90625], [81.066063, 7574.062988], [81.070473, 88692.578125], [83.086067, 10051.254883], [85.706413, 4629.567383], [88.02211, 34858.339844], [91.054626, 7948.445312], [92.553841, 17845.232422], [93.070442, 31044.556641], [95.085899, 48955.050781], [97.101677, 8027.763672], [104.053223, 17404.371094], [105.069931, 20557.074219], [107.085701, 35780.914062], [109.101212, 32266.179688], [117.070343, 7210.499023], [119.085693, 22621.394531], [121.10128, 38030.195312], [123.116821, 23584.675781], [133.10112, 34081.035156], [134.026871, 119127.96875], [135.116669, 55906.246094], [136.042435, 11622.176758], [143.085342, 8226.681641], [145.101074, 23880.761719], [147.116653, 61925.429688], [149.132339, 73187.007812], [157.101166, 7487.608887], [159.11673, 40415.628906], [161.132217, 47102.976562], [163.148041, 38957.914062], [173.132278, 18637.658203], [175.147736, 69073.6875], [177.163681, 21691.316406], [187.147583, 25169.970703], [189.163391, 52909.742188], [199.14827, 9129.060547], [201.163574, 20969.789062], [203.179703, 36957.507812], [213.163025, 24311.833984], [215.179367, 25828.462891], [227.179108, 11790.870117], [229.194611, 13138.454102], [250.823273, 6728.926758], [253.194641, 6444.367676], [255.00647, 5715.072754], [259.241913, 17946.220703], [269.226532, 9195.946289], [283.241272, 114461.085938], [283.27063, 10331.859375], [285.25708, 85519.585938], [297.257599, 39422.816406], [301.252441, 8677.512695], [372.325439, 315270.46875], [395.316071, 19133.464844], [418.31366, 24702.714844], [436.276611, 109921.664062], [436.331696, 533066.0], [717.880371, 8134.52832], [721.423645, 6496.210938]], "ms2_explained_intensity": 0.7074}, {"metadata": {"COMPOUND_NAME": "Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.287000", "EXACTMASS": "435.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22(10-13-30)23(28)29)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26,30H,4-14H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427492", "EXTRACTSCAN": "2106", "SCANS": "995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "995", "INCHIAUX": "XZSASWAKJCMXFD-REZFEBJDSA-N", "FORMULA": "C25H41NO3S", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-2820900000-751f09129a5ae57cccd9"}, "peaks": [[75.026863, 27002.974609], [76.710228, 4503.49707], [81.070534, 30305.349609], [83.085983, 6010.125488], [88.022278, 7973.906738], [92.552116, 32054.146484], [93.070312, 12709.293945], [95.085861, 31530.142578], [97.046417, 5243.669434], [103.026138, 5057.030762], [105.070251, 56206.328125], [107.085632, 23485.298828], [107.884453, 5125.305664], [109.101219, 27157.894531], [119.085632, 17454.527344], [121.101013, 25862.638672], [122.096191, 11227.459961], [123.116707, 17181.689453], [131.08519, 11504.119141], [133.101349, 34758.566406], [134.026749, 17826.908203], [134.923309, 5870.498047], [135.116501, 24493.404297], [145.101074, 20002.464844], [147.116348, 37783.304688], [149.13237, 41816.589844], [157.101059, 9972.566406], [159.116272, 34883.328125], [161.131958, 17777.591797], [163.147949, 14665.044922], [171.117447, 6740.645996], [173.131912, 17625.167969], [175.148148, 27038.25], [177.163345, 10001.863281], [185.132401, 10290.53125], [187.147583, 17151.070312], [189.163544, 26591.5], [199.148254, 6951.648926], [201.163177, 7300.39209], [203.17923, 14995.234375], [213.163208, 12397.59082], [215.178085, 12229.068359], [227.178894, 15345.574219], [283.241272, 63696.019531], [285.256866, 37571.921875], [297.258118, 6777.067383], [315.267517, 7689.33252], [369.257843, 6089.279785], [395.318237, 11765.587891], [418.313599, 37506.59375], [436.287018, 160247.765625], [436.356049, 401867.125], [436.412079, 4665.437988], [636.951294, 6240.392578], [672.273438, 6430.605957]], "ms2_explained_intensity": 0.5611}, {"metadata": {"COMPOUND_NAME": "Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "436.288000", "EXACTMASS": "435.281", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22(10-13-30)23(28)29)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26,30H,4-14H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427493", "EXTRACTSCAN": "2107", "SCANS": "996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "996", "INCHIAUX": "XZSASWAKJCMXFD-REZFEBJDSA-N", "FORMULA": "C25H41NO3S", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C]", "SPLASH": "splash10-000i-3820900000-374d5816b82030195ab8"}, "peaks": [[71.691643, 3955.297119], [75.026756, 7030.455078], [76.888382, 4460.137695], [81.070427, 10145.586914], [88.022011, 12237.948242], [92.551689, 21428.251953], [93.070618, 6035.11084], [95.086014, 12580.111328], [105.07016, 12928.708008], [107.085564, 7744.189453], [109.101486, 9099.199219], [119.085861, 5022.109863], [121.101242, 9998.47168], [123.116966, 7408.790527], [133.100891, 7312.215332], [134.026917, 39345.230469], [135.116592, 14716.891602], [147.11647, 8829.449219], [149.132416, 12180.561523], [161.1315, 12657.113281], [172.120773, 5279.541504], [175.147461, 10324.634766], [179.760941, 5659.280273], [189.162811, 7757.021973], [203.178604, 11325.245117], [219.64241, 4882.638672], [270.620514, 5658.712402], [283.242554, 7919.829102], [285.257568, 20240.710938], [351.633667, 6083.446777], [355.02002, 5102.03418], [436.286743, 92177.179688], [436.356049, 86565.921875], [633.641602, 5158.033691], [637.13739, 6051.470215], [718.032532, 6609.203125], [746.012024, 5556.620117]], "ms2_explained_intensity": 0.4985}, {"metadata": {"COMPOUND_NAME": "Glucosamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.346000", "EXACTMASS": "481.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO6/c1-15(28-22(13-29)24(33)25(34)23(32)14-30)19-6-7-20-18-5-4-16-12-17(31)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,15-25,28,30-34H,4-12,14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427494", "EXTRACTSCAN": "2108", "SCANS": "997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "997", "FORMULA": "C27H47NO6", "INCHIAUX": "LCEWBTOXQLMPHA-BNRIUEBESA-N", "SELFIES": "[C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03e9-4800900000-4062fc914d0e3b4afb99"}, "peaks": [[51.59264, 12231.911133], [53.5938, 12982.024414], [57.565639, 4908.095703], [59.487091, 4399.181152], [60.04528, 11531.462891], [67.05481, 6701.838867], [72.044891, 15614.542969], [81.070358, 29065.3125], [83.085602, 9250.680664], [84.044868, 30299.007812], [85.028831, 6406.540039], [92.55262, 36544.03125], [93.070107, 15279.709961], [95.085922, 34923.277344], [105.070534, 8187.415039], [107.08596, 24936.318359], [109.101257, 20055.78125], [118.276863, 4912.867676], [119.085297, 12230.512695], [121.101028, 24869.595703], [123.116653, 12704.770508], [126.054787, 9486.087891], [133.101059, 8775.387695], [135.116531, 25715.882812], [144.065262, 31949.322266], [147.116074, 11927.231445], [149.132401, 35070.878906], [161.131989, 18083.71875], [162.075653, 130554.539062], [162.088181, 9822.464844], [163.148056, 16536.5], [175.147995, 29469.191406], [177.16272, 9345.102539], [180.08609, 31985.837891], [181.046234, 5787.820312], [189.16362, 22407.794922], [203.179657, 7110.072754], [229.192245, 6475.993652], [285.256439, 24108.847656], [290.73114, 5538.189453], [464.335938, 234928.25], [464.386627, 4971.598145], [482.346436, 272783.15625]], "ms2_explained_intensity": 0.7032}, {"metadata": {"COMPOUND_NAME": "Glucosamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.349000", "EXACTMASS": "481.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO6/c1-15(28-22(13-29)24(33)25(34)23(32)14-30)19-6-7-20-18-5-4-16-12-17(31)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,15-25,28,30-34H,4-12,14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427495", "EXTRACTSCAN": "2109", "SCANS": "998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "998", "FORMULA": "C27H47NO6", "INCHIAUX": "LCEWBTOXQLMPHA-BNRIUEBESA-N", "SELFIES": "[C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-06si-2600900000-cd6f1839a88459264a35"}, "peaks": [[51.592709, 7011.314453], [53.593922, 11609.526367], [53.742741, 4963.392578], [56.99786, 4435.087402], [63.21014, 4712.466309], [67.05484, 7384.521484], [72.045128, 8550.00293], [72.517853, 5227.196777], [76.021919, 9298.626953], [79.054733, 8354.055664], [81.070374, 40204.144531], [82.095444, 5080.745605], [84.044823, 12421.935547], [91.055351, 5425.031738], [92.548882, 19560.060547], [92.55513, 13593.686523], [93.070351, 21153.265625], [95.085938, 33173.167969], [97.101738, 5387.791504], [105.070213, 14074.762695], [107.086113, 27012.814453], [107.753807, 6376.737305], [107.993828, 68403.390625], [109.101357, 24344.236328], [119.08577, 16782.679688], [121.101318, 31223.285156], [122.105141, 5257.839844], [123.116798, 14050.362305], [126.05497, 9233.641602], [131.085388, 5241.887695], [133.101227, 22997.574219], [135.116913, 26315.939453], [137.132553, 5941.68457], [144.065231, 11462.425781], [145.101288, 7342.688477], [147.117065, 28785.914062], [149.132233, 41757.703125], [159.116501, 5918.817871], [160.471664, 5949.364746], [161.132812, 20480.466797], [162.075729, 73230.859375], [162.088196, 8319.552734], [163.148026, 20272.816406], [173.132477, 8308.750977], [174.998764, 5097.431152], [175.147552, 40539.535156], [175.835739, 5680.758301], [177.163666, 5673.785156], [180.08638, 14325.005859], [188.14978, 5971.548828], [189.163376, 29911.677734], [203.179276, 17306.035156], [215.178589, 10995.182617], [259.239868, 7290.85498], [283.243164, 7210.618164], [285.256439, 27212.681641], [404.2948, 37517.394531], [405.300598, 252750.53125], [422.627472, 5562.17334], [450.304291, 11694.197266], [464.336121, 180856.875], [482.243286, 5714.18457], [482.341522, 349279.15625]], "ms2_explained_intensity": 0.712}, {"metadata": {"COMPOUND_NAME": "Glucosamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "482.349000", "EXACTMASS": "481.34", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H47NO6/c1-15(28-22(13-29)24(33)25(34)23(32)14-30)19-6-7-20-18-5-4-16-12-17(31)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,15-25,28,30-34H,4-12,14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427496", "EXTRACTSCAN": "2110", "SCANS": "999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "999", "FORMULA": "C27H47NO6", "INCHIAUX": "LCEWBTOXQLMPHA-BNRIUEBESA-N", "SELFIES": "[C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-03e9-1401900000-5725a4bd10ae7d8b44ad"}, "peaks": [[72.045151, 10950.709961], [79.05497, 5860.438477], [81.070473, 29770.183594], [81.720001, 4827.04834], [84.044907, 5522.70166], [88.02179, 5460.987305], [90.037857, 9089.46875], [92.548012, 12326.849609], [92.554497, 23327.501953], [93.070297, 10417.018555], [95.085823, 25575.085938], [98.559013, 5613.861328], [107.085732, 18924.300781], [109.101387, 24687.710938], [119.085838, 9758.302734], [121.10083, 25277.791016], [122.009567, 8775.898438], [123.116882, 9208.053711], [133.100845, 13405.300781], [135.116821, 27539.568359], [136.904694, 4700.194824], [144.065506, 18987.753906], [147.117126, 14164.605469], [149.132538, 30975.351562], [161.132996, 14872.129883], [162.075745, 72169.90625], [163.147919, 24435.8125], [175.148071, 32166.146484], [177.163452, 8882.748047], [180.499008, 5903.114746], [189.163361, 25008.367188], [201.163239, 8176.405762], [203.179901, 13299.540039], [229.194733, 6196.938477], [285.257812, 31763.945312], [390.280029, 15797.185547], [391.284515, 111919.640625], [393.306335, 7563.824219], [405.301971, 7736.942871], [451.288696, 11913.362305], [464.268036, 11808.545898], [464.288757, 6661.595703], [464.33606, 416709.0625], [482.343567, 378795.0625], [655.293335, 6973.044434]], "ms2_explained_intensity": 0.6909}, {"metadata": {"COMPOUND_NAME": "Cysteamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "380.297000", "EXACTMASS": "379.291", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H41NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-26H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427497", "EXTRACTSCAN": "2111", "SCANS": "1000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1000", "FORMULA": "C23H41NOS", "INCHIAUX": "ZNYPQWFGUGWGOA-RUDQLBQFSA-N", "SELFIES": "[C][C][Branch1][Branch1][N][C][C][S][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-3928000000-d7ea9c10735d8b09abc7"}, "peaks": [[50.770519, 5058.47168], [51.919769, 4826.961914], [55.054939, 14126.763672], [55.210239, 5781.771973], [61.011269, 21797.869141], [61.464939, 5314.270508], [64.032608, 6169.102051], [64.142899, 5101.28125], [67.055, 40912.148438], [69.070633, 11543.522461], [78.037804, 86419.8125], [79.054909, 31307.087891], [81.070442, 178200.5625], [83.086166, 55996.25], [91.054619, 18266.953125], [92.55088, 42331.488281], [93.070312, 123149.570312], [95.073059, 13775.667969], [95.079773, 9051.05957], [95.085899, 239709.375], [95.090584, 3895.338379], [97.101334, 23625.013672], [101.337273, 7153.645508], [105.070107, 55981.644531], [107.0858, 128412.171875], [109.10141, 143533.828125], [119.085587, 65711.25], [121.101143, 172339.53125], [123.116837, 93451.351562], [133.10112, 99930.625], [135.106216, 6997.640137], [135.116623, 194501.953125], [135.125305, 5987.54248], [136.467819, 6643.291016], [137.13208, 45968.445312], [145.100891, 11807.742188], [145.490005, 6763.98584], [147.116608, 118912.039062], [149.132324, 325190.84375], [149.144547, 15658.9375], [150.673294, 7363.541016], [151.147675, 14686.508789], [159.11615, 13915.811523], [161.132248, 145837.40625], [163.13739, 5656.48877], [163.147812, 190646.296875], [173.132233, 13753.712891], [175.147766, 244839.5625], [177.163406, 72094.976562], [180.993866, 7419.931152], [187.14772, 7520.931641], [189.163498, 217561.34375], [191.179428, 11532.081055], [201.163452, 22261.955078], [203.179092, 141052.765625], [211.247025, 7323.194336], [215.179672, 34425.4375], [217.194443, 13414.480469], [229.194138, 39187.300781], [243.210007, 15362.135742], [259.241272, 52183.144531], [285.256958, 311055.0625], [380.297211, 2449490.5]], "ms2_explained_intensity": 0.5703}, {"metadata": {"COMPOUND_NAME": "Cysteamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "380.297000", "EXACTMASS": "379.291", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H41NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-26H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427498", "EXTRACTSCAN": "2112", "SCANS": "1001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1001", "FORMULA": "C23H41NOS", "INCHIAUX": "ZNYPQWFGUGWGOA-RUDQLBQFSA-N", "SELFIES": "[C][C][Branch1][Branch1][N][C][C][S][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1309000000-3d7f0e87a6a06977fcf8"}, "peaks": [[58.065701, 17899.556641], [58.105789, 4317.983398], [60.06517, 4186.806152], [63.326801, 4630.483887], [67.054703, 9535.037109], [67.077454, 4018.077881], [71.601257, 5288.928711], [73.920273, 4909.474609], [75.587807, 5392.430664], [76.076317, 72674.414062], [77.079468, 22729.433594], [78.037514, 8973.077148], [79.054741, 12048.753906], [81.070374, 47626.773438], [82.073517, 12552.646484], [83.085968, 16362.90625], [84.089157, 4540.219238], [92.551613, 32286.425781], [93.070358, 25095.447266], [94.073578, 7298.512207], [95.085617, 57441.316406], [96.089233, 27844.146484], [97.092583, 6410.964844], [97.101318, 9192.255859], [98.104538, 5486.771484], [105.070213, 7743.275879], [107.085762, 33141.859375], [108.089043, 13818.510742], [109.094109, 6007.01416], [109.101402, 53816.253906], [110.104637, 20356.585938], [119.085899, 10976.866211], [120.088753, 11539.676758], [121.101128, 45846.070312], [122.104424, 20847.001953], [123.108543, 7471.904785], [123.116783, 22080.671875], [124.119957, 16202.394531], [132.024155, 4915.479004], [133.100739, 14496.96875], [134.104355, 5694.975586], [135.116592, 66686.257812], [136.12027, 26518.509766], [137.123199, 5885.914062], [137.132462, 8481.569336], [138.135651, 5000.661133], [147.116638, 29683.169922], [148.120514, 12425.335938], [149.123108, 7284.444824], [149.132507, 60382.488281], [150.135818, 42958.742188], [151.138489, 7189.343262], [160.12059, 6167.331055], [161.132553, 31063.501953], [162.135666, 21861.388672], [163.149002, 28829.78125], [164.15097, 30103.130859], [165.153427, 6265.268066], [173.132538, 5087.864746], [175.148544, 29070.814453], [176.151245, 34114.789062], [177.154129, 17635.232422], [177.632095, 4906.709961], [178.166855, 11073.574219], [189.163788, 42358.152344], [190.167374, 26437.455078], [191.170547, 17246.349609], [193.67778, 6141.395996], [201.163528, 5901.926758], [203.179031, 22782.083984], [204.18187, 16893.835938], [205.185883, 10873.323242], [215.178146, 10749.605469], [216.181976, 8481.191406], [217.195496, 5895.464844], [229.19635, 6021.580078], [285.256897, 52639.804688], [286.26123, 11741.205078], [287.263, 31765.658203], [380.297791, 167744.546875], [380.341888, 1869368.25], [380.441376, 10017.118164], [397.005798, 6435.984375], [546.301331, 6290.208984], [565.284729, 6756.023438], [633.869507, 5254.481445]], "ms2_explained_intensity": 0.2299}, {"metadata": {"COMPOUND_NAME": "Cysteamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "380.297000", "EXACTMASS": "379.291", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H41NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-26H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427499", "EXTRACTSCAN": "2113", "SCANS": "1002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1002", "FORMULA": "C23H41NOS", "INCHIAUX": "ZNYPQWFGUGWGOA-RUDQLBQFSA-N", "SELFIES": "[C][C][Branch1][Branch1][N][C][C][S][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-3928000000-9ffe0537559a0fd9b6ca"}, "peaks": [[52.987999, 6989.199219], [53.24942, 7491.919922], [55.055149, 20862.125], [57.3871, 9579.972656], [58.77087, 7419.729492], [61.01152, 45901.601562], [64.660423, 7363.155273], [67.055054, 80038.21875], [69.070511, 23261.832031], [71.049728, 10652.824219], [73.034187, 8389.243164], [76.506844, 8737.845703], [78.037857, 185561.328125], [79.054832, 64566.664062], [81.06559, 10492.298828], [81.070473, 374954.78125], [83.08609, 98962.257812], [86.930397, 9303.106445], [91.054893, 44986.59375], [92.549377, 22478.570312], [92.555496, 17975.710938], [93.070374, 180474.953125], [95.073067, 16412.099609], [95.085968, 485728.375], [95.091141, 8391.713867], [95.092216, 17954.595703], [97.101509, 62130.351562], [105.07019, 107865.203125], [107.079857, 7162.641113], [107.085716, 273850.03125], [109.101471, 312764.71875], [109.108833, 20761.267578], [111.117653, 9563.433594], [119.085587, 154309.96875], [121.101212, 339181.78125], [123.116867, 187067.6875], [131.085114, 13127.008789], [133.101074, 151257.4375], [135.116776, 423488.28125], [135.125061, 8711.713867], [135.127335, 15372.527344], [137.132339, 63045.777344], [145.100952, 27390.617188], [147.11673, 205556.21875], [149.132339, 618491.3125], [151.147812, 30263.412109], [159.116425, 31540.703125], [161.132187, 339510.34375], [162.440857, 10219.541992], [163.147858, 306270.53125], [173.132706, 19937.251953], [175.147919, 470097.0625], [175.163284, 19120.619141], [177.163223, 150283.28125], [187.147934, 32295.767578], [189.163559, 412384.03125], [189.180984, 12221.816406], [191.178772, 10852.578125], [201.163528, 43498.917969], [203.179184, 262223.75], [215.178482, 70621.953125], [217.194809, 35607.078125], [229.195068, 73392.40625], [243.210114, 28646.861328], [259.241089, 70627.15625], [285.25705, 612197.4375], [380.196075, 32438.875], [380.218262, 14019.56543], [380.297394, 4216926.5], [380.398376, 26956.763672]], "ms2_explained_intensity": 0.5987}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.303000", "EXACTMASS": "461.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-18,20-24,28H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427500", "EXTRACTSCAN": "2114", "SCANS": "1003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1003", "INCHIAUX": "CMDRNJMSJDUMGJ-RAMMYOJXSA-N", "FORMULA": "C27H43NO3S", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03ea-1930200000-85c0e55f04844b52fed7"}, "peaks": [[67.576729, 5003.916016], [73.011177, 16908.882812], [80.094002, 6013.5], [81.070557, 31883.533203], [92.550079, 23852.666016], [93.070251, 16929.439453], [95.085693, 27920.111328], [97.073883, 5970.225098], [105.07016, 16728.267578], [107.085678, 23724.630859], [109.101418, 19524.888672], [112.062477, 4447.364258], [117.06987, 5568.745605], [119.085739, 17867.898438], [121.101357, 35055.902344], [123.116577, 13799.674805], [131.085449, 17050.591797], [133.101181, 45383.269531], [135.116425, 18239.466797], [145.03154, 78578.453125], [145.10144, 10676.491211], [147.11647, 43782.164062], [149.132507, 35489.585938], [159.116943, 44007.871094], [161.132523, 36302.75], [162.058029, 43419.859375], [163.147263, 29388.763672], [163.25824, 5445.245605], [164.091019, 6180.585938], [171.11586, 6914.720703], [173.132309, 51720.960938], [175.147751, 21963.121094], [177.162811, 8451.228516], [185.131699, 11019.787109], [187.147308, 30621.041016], [189.164413, 12739.65918], [199.146881, 12434.663086], [200.155075, 5062.45459], [201.163223, 12059.129883], [203.178879, 11428.634766], [204.905487, 5029.091309], [213.163681, 21404.716797], [215.177505, 8376.674805], [227.177109, 24022.476562], [283.241547, 155664.71875], [301.248901, 10834.851562], [329.263062, 8766.786133], [359.026093, 7126.46875], [461.830231, 17019.607422], [462.301361, 155713.359375], [462.407379, 12082.110352], [619.398193, 8914.107422], [620.391846, 14043.614258], [794.298462, 6867.251465], [928.473511, 6301.937988]], "ms2_explained_intensity": 0.7495}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.303000", "EXACTMASS": "461.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-18,20-24,28H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427501", "EXTRACTSCAN": "2115", "SCANS": "1004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1004", "INCHIAUX": "CMDRNJMSJDUMGJ-RAMMYOJXSA-N", "FORMULA": "C27H43NO3S", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01qa-3930200000-4a7024c59177f8feed50"}, "peaks": [[67.054718, 9395.69043], [69.079491, 10029.40918], [73.010902, 18062.523438], [73.115402, 5180.586426], [74.009323, 4665.737793], [78.067207, 4933.869629], [79.054512, 9980.732422], [79.063828, 28352.888672], [80.32431, 4531.100586], [81.070427, 54420.730469], [91.05455, 7626.539551], [92.552193, 29693.603516], [93.070236, 28553.228516], [95.058311, 23891.314453], [95.085739, 46599.933594], [96.077469, 8582.944336], [96.089783, 8679.813477], [96.283852, 5016.421875], [97.074257, 78972.390625], [97.101196, 10662.62207], [98.105377, 16198.018555], [105.069817, 34949.996094], [107.085693, 43214.363281], [109.10144, 37703.945312], [117.070068, 14613.18457], [119.085327, 39148.515625], [121.093369, 6301.73291], [121.101143, 54797.257812], [123.116592, 16376.505859], [131.085251, 39539.113281], [133.101151, 66888.015625], [135.116318, 38268.378906], [137.132141, 9190.524414], [145.031525, 124475.492188], [145.101379, 34146.117188], [147.116653, 77769.148438], [149.095551, 10608.745117], [149.13208, 50361.027344], [151.111237, 10499.749023], [157.10112, 6088.314453], [159.116592, 86475.648438], [161.131943, 46166.074219], [162.057907, 73417.671875], [163.147659, 38859.0625], [164.091324, 7207.026855], [165.163483, 8808.390625], [171.11615, 12336.768555], [173.120438, 5042.19043], [173.132401, 77946.617188], [175.147751, 35897.597656], [177.161804, 14683.527344], [179.123566, 5254.00293], [185.131271, 21688.404297], [187.147629, 41075.0625], [189.162842, 24575.154297], [199.147232, 16671.791016], [200.155014, 11311.37207], [200.801727, 5364.333008], [201.163589, 25372.800781], [203.179276, 34282.050781], [213.162872, 37898.34375], [215.178879, 16336.361328], [217.193771, 7083.94043], [227.178589, 49643.90625], [255.208084, 7399.722656], [265.423035, 5859.64502], [283.208801, 8265.519531], [283.241302, 290206.375], [283.271881, 5106.096191], [285.256042, 17804.087891], [329.26355, 84118.390625], [330.267059, 6616.686523], [361.143951, 5976.70459], [361.296265, 12012.027344], [363.309265, 6852.058594], [381.324036, 6391.944824], [407.320312, 12580.59082], [461.833435, 43850.308594], [462.300262, 212044.140625], [466.350494, 8111.147461], [615.202698, 6581.290039], [619.395203, 10153.296875], [620.386658, 22853.234375], [934.192932, 6518.229004]], "ms2_explained_intensity": 0.7322}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "462.304000", "EXACTMASS": "461.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-18,20-24,28H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427502", "EXTRACTSCAN": "2116", "SCANS": "1005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1005", "INCHIAUX": "CMDRNJMSJDUMGJ-RAMMYOJXSA-N", "FORMULA": "C27H43NO3S", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-03di-1920400000-cd06f1c75229296105c5"}, "peaks": [[67.054863, 18904.429688], [73.011353, 135671.453125], [79.054787, 13234.03125], [79.671333, 4495.362793], [81.070427, 78217.28125], [81.389069, 5558.766602], [83.085968, 10111.416992], [85.065117, 20203.371094], [90.30719, 5635.29248], [92.548927, 15333.811523], [92.554977, 11499.512695], [93.070427, 44467.453125], [95.085876, 92812.335938], [97.10157, 5534.721191], [105.070084, 39048.472656], [105.873138, 5357.34082], [107.085693, 75164.117188], [109.101311, 65037.503906], [111.080811, 6304.10791], [114.091003, 7892.174805], [117.069878, 7457.58252], [119.085602, 44444.796875], [121.101196, 62049.261719], [123.116577, 26022.714844], [128.630997, 5528.302246], [131.085373, 29859.972656], [133.100922, 56194.84375], [135.116638, 97056.890625], [137.095642, 19478.554688], [145.031586, 657830.5], [145.1008, 56287.425781], [147.116608, 89535.03125], [149.132126, 80037.296875], [151.111847, 11921.322266], [157.100555, 10487.181641], [159.116501, 82975.328125], [161.132172, 76992.890625], [162.058014, 165809.03125], [162.071899, 6501.193359], [163.147797, 78101.3125], [165.127411, 11862.116211], [171.11618, 9396.948242], [173.132233, 102348.140625], [175.147705, 62710.527344], [177.126633, 6928.813965], [177.164246, 18582.861328], [179.142822, 8431.814453], [183.985413, 6192.617188], [185.132492, 15601.990234], [187.147659, 67384.226562], [189.1633, 20238.220703], [191.142929, 15821.092773], [199.147568, 17372.712891], [200.157623, 6377.595215], [201.163376, 94877.507812], [205.158691, 11333.582031], [207.762054, 6692.483398], [213.163361, 29558.035156], [215.178925, 18602.009766], [217.194656, 14307.457031], [219.173111, 11963.426758], [227.178604, 60403.941406], [241.195236, 13439.648438], [243.20993, 10987.632812], [255.210678, 11764.182617], [257.225372, 24391.791016], [283.20929, 7802.525879], [283.241425, 300350.34375], [301.251892, 66520.914062], [318.279144, 23794.714844], [322.782471, 5527.273438], [420.257019, 8927.001953], [444.303436, 12373.123047], [461.839539, 8882.175781], [462.302673, 1073435.875], [462.40155, 129347.960938], [610.187988, 6811.379883], [620.400879, 8789.208984], [742.60022, 6394.381836]], "ms2_explained_intensity": 0.7186}, {"metadata": {"COMPOUND_NAME": "cystine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.291000", "EXACTMASS": "542.285", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O5S2/c1-15(29-23(25(33)34)14-36-35-13-22(28)24(31)32)19-6-7-20-18-5-4-16-12-17(30)8-10-26(16,2)21(18)9-11-27(19,20)3/h15-23,29-30H,4-14,28H2,1-3H3,(H,31,32)(H,33,34)/t15?,16?,17-,18+,19-,20+,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427503", "EXTRACTSCAN": "2117", "SCANS": "1006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1006", "INCHIAUX": "UOANUCIWUGSRIN-MYPMNJLCSA-N", "FORMULA": "C27H46N2O5S2", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][Branch1][=C][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-006x-2930220000-af703cc1f43760f03122"}, "peaks": [[50.081501, 4357.960938], [50.13472, 4882.375977], [55.055, 6435.410645], [59.385349, 5422.03418], [60.362968, 5282.731445], [60.365379, 12044.832031], [60.38076, 4883.112793], [67.054863, 18904.486328], [69.07048, 5886.730957], [74.006569, 10742.949219], [74.024269, 19750.347656], [79.054604, 10737.838867], [81.070374, 70623.554688], [83.086067, 18315.472656], [91.054749, 12133.741211], [92.550369, 30049.015625], [93.070267, 37727.3125], [95.08593, 80052.359375], [105.070198, 27173.771484], [107.085693, 51598.816406], [109.101334, 53031.492188], [119.085709, 35008.324219], [120.011467, 68852.125], [121.101334, 65049.179688], [122.026993, 42839.164062], [123.116707, 27536.837891], [133.100861, 29437.980469], [135.116501, 74337.414062], [137.132355, 13127.804688], [142.270294, 6471.39209], [145.100876, 11005.296875], [147.116531, 38865.621094], [149.132141, 92826.945312], [149.142792, 7338.181152], [151.148026, 6116.288574], [151.983139, 132556.953125], [153.999374, 8829.357422], [159.118011, 7163.105469], [161.132141, 46272.632812], [163.147934, 54786.703125], [164.091354, 9664.050781], [166.225052, 5451.775391], [173.13298, 6918.449707], [175.009048, 7441.083984], [175.147858, 84881.59375], [177.16423, 19307.126953], [187.148132, 7857.67334], [189.163147, 56213.050781], [195.026505, 20229.109375], [201.163513, 9774.896484], [203.179169, 36353.671875], [215.179581, 11040.603516], [217.19455, 9124.095703], [229.195374, 21798.646484], [241.030533, 192619.140625], [259.24176, 15560.144531], [283.241058, 8965.125977], [285.256592, 103743.539062], [422.271301, 270758.5625], [422.328918, 11467.318359], [466.352844, 12110.130859], [502.551636, 6789.346191], [543.291809, 314585.125], [543.374878, 17251.9375], [566.681519, 7648.90332]], "ms2_explained_intensity": 0.8215}, {"metadata": {"COMPOUND_NAME": "cystine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "543.292000", "EXACTMASS": "542.285", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H46N2O5S2/c1-15(29-23(25(33)34)14-36-35-13-22(28)24(31)32)19-6-7-20-18-5-4-16-12-17(30)8-10-26(16,2)21(18)9-11-27(19,20)3/h15-23,29-30H,4-14,28H2,1-3H3,(H,31,32)(H,33,34)/t15?,16?,17-,18+,19-,20+,21+,22+,23?,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427504", "EXTRACTSCAN": "2118", "SCANS": "1007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1007", "INCHIAUX": "UOANUCIWUGSRIN-MYPMNJLCSA-N", "FORMULA": "C27H46N2O5S2", "SELFIES": "[C][C][Branch2][Ring1][#Branch1][N][C][Branch1][=C][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-3920230000-15bb76f708535f4b3dc6"}, "peaks": [[57.613129, 4852.339355], [60.365742, 4761.092285], [67.054909, 5784.169922], [74.024483, 5108.452148], [81.070557, 27006.945312], [91.054703, 6371.904297], [92.55069, 37931.882812], [93.070229, 12590.249023], [95.085899, 34943.273438], [105.070137, 11835.920898], [107.085541, 21996.496094], [109.101143, 18665.324219], [112.675034, 6208.86377], [119.084969, 10116.119141], [120.011337, 18922.736328], [121.101013, 20718.693359], [121.570129, 6101.167969], [122.027008, 12382.292969], [123.116791, 12505.513672], [128.32959, 6912.634277], [128.728912, 6762.660156], [133.100967, 13661.726562], [135.116486, 26197.138672], [147.116135, 15948.958984], [149.132233, 34926.449219], [151.983551, 30889.521484], [161.132172, 18580.435547], [163.147705, 17394.464844], [164.091324, 13525.908203], [174.192108, 6105.588867], [175.148102, 31806.886719], [177.163818, 7099.082031], [187.147995, 6002.605957], [189.163361, 28323.861328], [197.963669, 6380.616211], [203.179306, 24318.634766], [229.196121, 5984.836426], [241.030121, 48240.585938], [285.257233, 37120.640625], [311.212524, 6246.802246], [404.261047, 13328.005859], [422.270538, 83108.960938], [442.173767, 6469.519043], [481.311798, 6246.836914], [525.283875, 13289.978516], [542.873657, 13023.089844], [543.287537, 96398.3125], [543.378296, 35760.417969], [565.689636, 6728.445312], [567.47052, 6749.3125]], "ms2_explained_intensity": 0.7383}, {"metadata": {"COMPOUND_NAME": "Homocysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.303000", "EXACTMASS": "437.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H43NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427505", "EXTRACTSCAN": "2119", "SCANS": "1008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1008", "FORMULA": "C25H43NO3S", "INCHIAUX": "UIZFYEMUWFAEAL-KLIVRNJASA-N", "SELFIES": "[C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-3920200000-f36d23b108be7b4a323c"}, "peaks": [[57.431122, 4574.083008], [62.437199, 4702.864258], [63.203751, 3748.13208], [67.055023, 5660.262695], [69.32196, 4375.541016], [77.682343, 5756.411133], [81.070389, 33450.472656], [82.073761, 10077.749023], [82.763191, 5119.525391], [83.085907, 5496.293457], [83.900131, 4019.554688], [87.644814, 4188.704102], [90.037697, 11295.495117], [91.054703, 4539.118652], [92.553391, 26999.4375], [93.070229, 14343.554688], [94.073143, 6100.793457], [95.085999, 30773.457031], [96.089157, 10917.535156], [104.040733, 4721.09668], [105.069611, 6329.912598], [107.085793, 19931.232422], [108.088898, 8959.644531], [109.101334, 18105.431641], [110.104057, 6277.112305], [119.085228, 7686.395508], [121.101059, 20297.21875], [122.104668, 11300.526367], [123.116623, 10146.15332], [124.120003, 11554.787109], [133.1008, 14227.802734], [134.104691, 7963.497559], [135.116913, 26814.269531], [136.04245, 83640.171875], [136.119781, 17454.568359], [137.045425, 14459.838867], [137.132339, 6126.967285], [147.11673, 11225.026367], [148.120026, 8736.299805], [149.132233, 37196.484375], [150.135605, 21264.019531], [157.658035, 5037.182617], [161.13176, 17410.310547], [162.135956, 12319.094727], [163.147797, 20395.724609], [164.150711, 10512.347656], [175.147659, 18384.371094], [176.151443, 29396.457031], [178.166809, 8930.068359], [179.659363, 5212.094238], [189.163467, 20758.951172], [190.167114, 27889.982422], [199.405975, 5715.181152], [201.163696, 5828.390625], [203.179184, 14507.058594], [204.182968, 19942.099609], [221.327957, 4816.273926], [229.194061, 7189.817871], [260.244293, 6541.772949], [285.256866, 20634.957031], [286.259918, 82441.382812], [439.304993, 147208.375]], "ms2_explained_intensity": 0.4585}, {"metadata": {"COMPOUND_NAME": "Homocysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.305000", "EXACTMASS": "437.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H43NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427506", "EXTRACTSCAN": "2120", "SCANS": "1009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1009", "FORMULA": "C25H43NO3S", "INCHIAUX": "UIZFYEMUWFAEAL-KLIVRNJASA-N", "SELFIES": "[C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-2930100000-1349307c53b2d2747e42"}, "peaks": [[50.551941, 3892.500488], [55.05481, 6248.120117], [58.995411, 4986.04248], [64.336853, 4519.3125], [67.054733, 18792.75], [69.173843, 4530.04248], [75.026627, 24117.351562], [78.967346, 10769.147461], [79.05471, 13479.310547], [81.070442, 111610.460938], [82.95668, 5618.099609], [83.085693, 22150.337891], [89.354233, 4633.298828], [90.037308, 13781.661133], [91.054459, 7741.466797], [92.551811, 21502.248047], [93.070389, 52521.730469], [95.080399, 6395.53125], [95.085876, 86627.554688], [97.101143, 12669.716797], [105.00058, 8356.768555], [105.070168, 28110.066406], [106.998573, 10132.21875], [107.085861, 65004.757812], [109.101372, 61342.890625], [112.44278, 4833.083008], [119.086143, 35201.226562], [120.080833, 38250.449219], [121.093613, 4820.57666], [121.101227, 65795.195312], [122.256126, 5196.831543], [123.116623, 41990.523438], [131.085281, 7944.394043], [133.100967, 41626.023438], [135.116684, 85318.851562], [136.024155, 16875.306641], [136.032822, 11272.790039], [136.04245, 203233.1875], [137.131989, 19258.111328], [138.090302, 6093.771484], [145.100891, 15013.708984], [147.116455, 48708.089844], [149.121155, 9021.902344], [149.132278, 119668.132812], [151.146591, 6183.963379], [159.11615, 15018.638672], [161.131897, 65754.929688], [163.147751, 60611.621094], [173.131943, 15547.432617], [175.147659, 92564.890625], [177.163284, 26907.925781], [187.147125, 22025.976562], [189.163574, 99111.976562], [201.163528, 11934.104492], [203.179016, 60275.570312], [213.163147, 7959.67334], [215.18013, 27173.248047], [217.194962, 10711.313477], [227.178513, 7490.289062], [227.63002, 5627.45166], [229.193939, 16053.102539], [259.240417, 23504.523438], [279.027008, 5618.343262], [283.212646, 8666.001953], [283.241333, 91765.164062], [285.256989, 197048.546875], [301.25415, 5782.000977], [327.429413, 6646.262695], [346.095367, 6272.264648], [374.338867, 13291.93457], [438.296173, 266452.625]], "ms2_explained_intensity": 0.8436}, {"metadata": {"COMPOUND_NAME": "Homocysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.304000", "EXACTMASS": "437.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H43NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427507", "EXTRACTSCAN": "2121", "SCANS": "1010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1010", "FORMULA": "C25H43NO3S", "INCHIAUX": "UIZFYEMUWFAEAL-KLIVRNJASA-N", "SELFIES": "[C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-1920300000-0878ec9680dd51bb5c91"}, "peaks": [[62.004379, 4630.763672], [62.267948, 3973.445801], [67.054962, 5076.292969], [69.070534, 4088.417725], [81.070412, 39695.703125], [82.878197, 4463.262207], [90.037651, 14470.413086], [91.054466, 5452.284668], [91.649223, 4529.291504], [92.552933, 19934.503906], [93.070267, 18401.763672], [95.085854, 30453.878906], [97.101517, 7124.27002], [105.000923, 8941.871094], [105.070007, 16565.042969], [107.085579, 27805.556641], [109.101471, 22502.320312], [119.08535, 10597.754883], [120.080872, 34811.199219], [121.10125, 37386.789062], [123.116837, 13581.494141], [133.100937, 17403.681641], [135.116623, 40390.683594], [136.025192, 7855.839844], [136.042404, 222582.203125], [136.052979, 8017.051758], [137.13237, 7837.006836], [145.101303, 5997.463379], [147.116714, 25641.929688], [149.132217, 66603.765625], [161.132156, 39144.175781], [161.843658, 6037.033691], [163.14772, 28890.880859], [166.377426, 5495.287598], [171.053101, 4799.256348], [173.132462, 9521.073242], [175.147446, 47351.542969], [177.163467, 5212.810547], [187.148422, 9498.236328], [189.163391, 46493.386719], [201.164337, 8605.253906], [203.179031, 32870.632812], [215.178558, 7020.614258], [217.193878, 9154.753906], [229.194977, 8287.745117], [259.241943, 12352.151367], [262.028656, 5120.729492], [283.240906, 58405.050781], [285.256683, 108709.101562], [323.764496, 5773.573242], [369.977325, 5826.648438], [420.325653, 14891.689453], [438.301147, 222555.5625], [438.35733, 53319.617188], [504.749146, 5674.759766], [817.32196, 5946.193848]], "ms2_explained_intensity": 0.7468}, {"metadata": {"COMPOUND_NAME": "Homocysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "438.303000", "EXACTMASS": "437.296", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H43NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427508", "EXTRACTSCAN": "2122", "SCANS": "1011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1011", "FORMULA": "C25H43NO3S", "INCHIAUX": "UIZFYEMUWFAEAL-KLIVRNJASA-N", "SELFIES": "[C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-2920200000-05cc290acfb1c9d4f520"}, "peaks": [[55.05484, 4579.11084], [67.054558, 21934.099609], [69.070229, 6504.571289], [75.480637, 5481.343262], [79.054451, 19946.923828], [81.070503, 78332.953125], [83.085632, 22757.722656], [85.70871, 4584.05127], [86.989769, 6677.649414], [87.465172, 6023.296387], [90.037163, 14887.891602], [91.054153, 12571.673828], [91.193161, 4720.569824], [92.5522, 38675.988281], [93.070236, 51698.140625], [95.085899, 102021.523438], [97.101257, 10311.124023], [102.340851, 4762.137207], [104.999924, 8556.766602], [105.070107, 32431.873047], [107.085732, 66926.296875], [109.101357, 86085.242188], [119.085587, 41329.964844], [120.080704, 45644.332031], [121.093483, 6639.728027], [121.101173, 92573.515625], [123.116882, 52167.765625], [123.461113, 5328.875], [127.311539, 5089.626465], [131.084595, 9970.737305], [133.100937, 45266.117188], [135.116714, 97537.453125], [136.042465, 217496.84375], [137.131332, 20318.023438], [140.244675, 5459.543457], [145.100693, 12353.883789], [147.10556, 5971.399414], [147.116425, 70738.289062], [149.121506, 7569.071777], [149.132339, 125796.453125], [150.135895, 5375.114746], [151.146362, 6264.080566], [157.100327, 6027.612793], [159.115433, 16443.623047], [161.132019, 65493.738281], [163.147873, 88361.671875], [165.16333, 5589.734375], [173.131332, 15855.037109], [175.147812, 167698.6875], [177.163284, 37621.082031], [181.444519, 5802.138672], [187.146835, 6951.726562], [189.163452, 69380.6875], [201.16246, 16394.0], [203.179153, 81556.195312], [215.177429, 22491.642578], [217.192932, 15196.636719], [227.177612, 7150.859375], [259.241333, 32669.142578], [283.240997, 26412.779297], [285.256836, 232419.671875], [303.264923, 11985.509766], [310.297882, 5833.26416], [420.324707, 7932.839355], [438.298035, 393810.78125]], "ms2_explained_intensity": 0.8105}, {"metadata": {"COMPOUND_NAME": "proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.320000", "EXACTMASS": "375.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25-26H,4-15H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427509", "EXTRACTSCAN": "2123", "SCANS": "1012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1012", "INCHIAUX": "QSZXOVOOLKCEBT-XDTPEUKLSA-N", "FORMULA": "C24H41NO2", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1739000000-789ae92e0de5746da576"}, "peaks": [[58.06588, 12691.641602], [62.647171, 5013.865234], [64.787354, 3974.526367], [67.054741, 7314.567383], [76.076302, 88552.382812], [79.054466, 8593.896484], [81.070351, 39299.40625], [83.086029, 5997.495117], [92.549522, 20846.234375], [93.070312, 27879.277344], [93.075089, 5440.333496], [95.085823, 35941.332031], [104.886292, 4419.102051], [105.070099, 32274.894531], [107.08577, 48048.355469], [109.101227, 33363.332031], [112.238274, 4926.67627], [117.069763, 7017.969727], [119.085419, 39727.449219], [121.101303, 44440.621094], [123.116699, 11102.071289], [124.990028, 5005.463379], [129.069611, 5152.214355], [131.08519, 31981.773438], [133.101151, 77296.460938], [135.116669, 35210.546875], [143.085327, 10445.450195], [144.09256, 5189.428223], [145.1008, 47493.078125], [147.116409, 78715.054688], [149.096283, 7555.841797], [149.132309, 41397.726562], [157.100845, 21959.201172], [159.116531, 106007.742188], [161.13205, 51092.546875], [163.147766, 33526.816406], [171.116562, 14719.509766], [173.132278, 81298.257812], [175.147766, 36724.71875], [177.163605, 11445.966797], [185.132141, 21415.896484], [187.148087, 50599.8125], [189.163406, 12115.9375], [199.14801, 24388.378906], [200.155457, 20543.820312], [201.163269, 25517.265625], [203.179108, 18477.052734], [213.16333, 54920.726562], [214.17009, 6005.22998], [215.179367, 36362.863281], [227.178757, 81371.757812], [243.210129, 5463.532227], [283.241333, 226858.21875], [301.25116, 12351.298828], [376.319977, 1254353.0], [415.235535, 5616.874512], [553.431885, 6184.333008], [719.206909, 6542.814941]], "ms2_explained_intensity": 0.5345}, {"metadata": {"COMPOUND_NAME": "proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.320000", "EXACTMASS": "375.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25-26H,4-15H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427510", "EXTRACTSCAN": "2124", "SCANS": "1013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1013", "INCHIAUX": "QSZXOVOOLKCEBT-XDTPEUKLSA-N", "FORMULA": "C24H41NO2", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-003r-5965000000-aadca176f4857568df4d"}, "peaks": [[58.06583, 39996.4375], [67.054749, 34879.425781], [69.070442, 19611.548828], [72.690376, 13102.822266], [76.076347, 268643.96875], [79.054718, 69626.359375], [81.065529, 36294.9375], [81.070442, 1021024.9375], [81.07457, 18252.005859], [83.085938, 19096.46875], [85.952217, 13766.506836], [90.508377, 15712.330078], [91.05468, 64453.398438], [92.548866, 54853.855469], [92.555138, 39846.875], [93.070374, 145409.390625], [95.085983, 173065.6875], [97.10128, 19723.78125], [105.070122, 168371.09375], [107.085808, 202562.71875], [109.101433, 143689.21875], [117.069862, 49030.820312], [119.085693, 154527.921875], [121.101311, 166927.875], [123.116798, 68686.695312], [128.322662, 16254.885742], [131.085892, 102029.960938], [133.100967, 205571.90625], [135.11644, 110006.882812], [137.132584, 19290.720703], [143.085632, 35515.78125], [145.101044, 143700.0625], [147.116592, 250767.4375], [149.131851, 136719.1875], [157.100479, 42551.097656], [159.116592, 247053.15625], [161.132187, 253111.265625], [163.147232, 88416.84375], [171.116364, 33663.480469], [173.13208, 253463.65625], [175.14769, 208321.265625], [177.163116, 23488.294922], [185.13176, 54974.804688], [187.147873, 215639.78125], [189.163635, 114599.601562], [199.147568, 87899.726562], [200.155365, 33556.902344], [201.163589, 150899.1875], [201.503922, 16783.220703], [203.179047, 46235.628906], [213.163727, 109365.40625], [215.179138, 119655.695312], [217.19458, 50978.828125], [227.178696, 110629.265625], [241.193161, 26277.445312], [241.648575, 16446.373047], [257.225616, 73845.296875], [283.241364, 1740874.75], [283.273834, 37065.503906], [301.251953, 268324.25], [376.320129, 1868946.5]], "ms2_explained_intensity": 0.7623}, {"metadata": {"COMPOUND_NAME": "proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.320000", "EXACTMASS": "375.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25-26H,4-15H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427511", "EXTRACTSCAN": "2125", "SCANS": "1014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1014", "INCHIAUX": "QSZXOVOOLKCEBT-XDTPEUKLSA-N", "FORMULA": "C24H41NO2", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0059-3659000000-810fc21b60fd2d623a2f"}, "peaks": [[52.486401, 7141.764648], [58.065731, 29679.667969], [63.803871, 8664.40918], [67.054893, 21377.824219], [67.44503, 9091.075195], [72.580971, 8823.219727], [76.072128, 10216.547852], [76.076347, 201094.53125], [79.05481, 21096.271484], [81.065514, 11290.56543], [81.070427, 416701.3125], [83.086014, 12976.992188], [84.287956, 8616.993164], [91.054626, 11933.869141], [92.554337, 28135.632812], [93.070251, 50134.304688], [95.085854, 96925.992188], [105.070129, 68653.8125], [107.085838, 98319.742188], [109.101402, 74562.085938], [116.190826, 8598.882812], [119.08577, 47643.269531], [121.101257, 94321.25], [123.116524, 34290.90625], [131.085495, 20554.757812], [133.100891, 66536.4375], [135.11673, 103847.476562], [137.132767, 12011.03418], [143.085968, 8141.911133], [145.100906, 50982.511719], [147.116394, 104402.242188], [149.132416, 94176.046875], [157.100952, 10706.626953], [159.116409, 90022.3125], [161.132217, 103552.257812], [163.147705, 75425.414062], [171.116409, 11970.675781], [173.132355, 105578.773438], [175.147995, 100300.421875], [177.163696, 12731.046875], [185.132355, 14417.838867], [187.147949, 115535.359375], [189.163208, 57575.355469], [190.752136, 9909.755859], [191.142731, 21643.863281], [199.147919, 18927.90625], [201.163315, 106606.789062], [203.179001, 15387.22168], [213.163162, 31415.089844], [215.179199, 38516.171875], [217.195801, 19003.890625], [227.178406, 58411.179688], [241.195251, 18204.587891], [243.210068, 10046.999023], [246.079315, 9952.331055], [246.105911, 9651.344727], [257.225281, 29415.630859], [277.954529, 10238.27832], [283.241394, 934026.25], [283.274384, 17478.322266], [301.25235, 127275.585938], [376.320099, 2168606.5], [715.885742, 12517.548828], [719.237305, 15812.383789], [759.426147, 9679.445312]], "ms2_explained_intensity": 0.5851}, {"metadata": {"COMPOUND_NAME": "proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "376.320000", "EXACTMASS": "375.314", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H41NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25-26H,4-15H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:3876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427512", "EXTRACTSCAN": "2126", "SCANS": "1015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1015", "INCHIAUX": "QSZXOVOOLKCEBT-XDTPEUKLSA-N", "FORMULA": "C24H41NO2", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-000i-4970000000-b30ef59e8eece88d55ab"}, "peaks": [[55.734779, 3977.189697], [55.915581, 3395.4646], [81.07032, 12134.679688], [84.326828, 4641.634277], [92.550194, 16505.634766], [95.086067, 7575.048828], [101.846367, 4750.429199], [109.101051, 4916.90332], [121.101341, 8245.238281], [123.116661, 5336.339355], [135.116562, 9850.632812], [149.132278, 15940.155273], [161.131424, 7855.613281], [163.147797, 5529.731934], [175.148041, 13790.461914], [177.163055, 4840.22998], [189.163712, 20145.765625], [203.17865, 7825.963379], [283.243652, 4449.722656], [284.224365, 4671.679199], [285.257172, 66603.625], [314.894928, 4424.940918]], "ms2_explained_intensity": 0.8215}, {"metadata": {"COMPOUND_NAME": "diaminopropane_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "377.352000", "EXACTMASS": "376.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H44N2O/c1-16(26-14-4-13-25)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,26-27H,4-15,25H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427513", "EXTRACTSCAN": "2127", "SCANS": "1016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1016", "FORMULA": "C24H44N2O", "INCHIAUX": "QMTCISZTKGKKTL-JDSQINEQSA-N", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1209000000-9a88e90c636aa599a4e0"}, "peaks": [[54.556961, 10020.705078], [55.054958, 11252.834961], [55.573441, 10551.055664], [58.066002, 231159.640625], [67.05484, 41432.585938], [69.070419, 11038.571289], [73.813499, 10405.737305], [75.092361, 209542.5625], [75.696869, 10083.902344], [79.054817, 18212.878906], [81.070427, 203300.15625], [83.086029, 53036.253906], [87.82415, 11630.486328], [91.054543, 25651.792969], [92.551086, 50762.765625], [93.07029, 88850.601562], [94.336693, 29837.511719], [95.080482, 21544.433594], [95.085968, 275365.78125], [97.101509, 24044.935547], [105.07019, 69475.046875], [107.0858, 162312.390625], [109.101387, 177615.015625], [119.085571, 76763.5625], [121.101212, 153334.703125], [123.116692, 101173.648438], [133.100906, 87276.375], [135.116699, 187489.203125], [137.132278, 42523.757812], [141.467346, 13252.286133], [147.11673, 123037.484375], [149.132309, 269355.96875], [159.116241, 13914.741211], [161.132385, 127520.179688], [163.147751, 141537.484375], [173.132233, 14109.787109], [175.147995, 198986.984375], [177.16391, 65657.859375], [189.163406, 139442.140625], [203.179489, 87984.445312], [215.178955, 16278.81543], [229.194565, 20903.599609], [285.256378, 84218.164062], [286.017944, 13745.212891], [360.325348, 514763.03125], [377.196869, 15553.508789], [377.252594, 46500.113281], [377.351807, 6944655.5], [377.428528, 29484.753906], [377.451996, 45759.371094]], "ms2_explained_intensity": 0.3204}, {"metadata": {"COMPOUND_NAME": "diaminopropane_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "377.352000", "EXACTMASS": "376.345", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H44N2O/c1-16(26-14-4-13-25)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,26-27H,4-15,25H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427514", "EXTRACTSCAN": "2128", "SCANS": "1017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1017", "FORMULA": "C24H44N2O", "INCHIAUX": "QMTCISZTKGKKTL-JDSQINEQSA-N", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-1209000000-7084adb63735bdd01623"}, "peaks": [[53.124771, 17622.716797], [55.593128, 16770.226562], [58.065971, 277482.9375], [62.109951, 19980.896484], [63.197578, 20640.130859], [63.200958, 16831.597656], [67.054764, 76904.414062], [68.020729, 18222.505859], [69.070343, 18561.695312], [72.562439, 17904.941406], [75.092339, 179944.78125], [79.054512, 21360.064453], [81.070473, 257233.65625], [83.086052, 65086.28125], [92.550789, 81421.71875], [93.070374, 153274.1875], [94.33651, 29743.685547], [95.085907, 369817.75], [97.101662, 37321.835938], [105.069946, 66847.390625], [107.08577, 166523.359375], [109.101318, 223847.609375], [112.471024, 19709.072266], [119.085602, 59361.691406], [121.10125, 267654.125], [123.116882, 111592.210938], [129.236282, 19203.748047], [133.101089, 112253.570312], [135.116608, 246805.96875], [137.132416, 39184.753906], [147.116425, 130524.601562], [149.132401, 323373.5625], [161.132141, 146370.140625], [163.147919, 140672.8125], [175.148102, 258759.140625], [177.163757, 72118.851562], [189.163391, 148054.421875], [201.164139, 37779.570312], [203.179626, 110752.734375], [215.178787, 32541.34375], [229.196106, 28771.087891], [259.242432, 32473.845703], [285.257507, 117424.382812], [360.28064, 46554.730469], [360.325226, 834443.3125], [377.252899, 62826.445312], [377.351807, 8331428.5]], "ms2_explained_intensity": 0.3391}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.378000", "EXACTMASS": "432.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20-25,28,31H,5-17H2,1-4H3,(H,29,30)/t18?,20?,21-,22+,23-,24+,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427515", "EXTRACTSCAN": "2129", "SCANS": "1018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1018", "FORMULA": "C27H48N2O2", "INCHIAUX": "TXDOQMQTQLRIJM-KMIJFXQESA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1600900000-bb6055b0d715215b5ee8"}, "peaks": [[60.04504, 10706.185547], [67.05484, 25308.441406], [68.251282, 6906.634277], [72.044884, 27403.455078], [72.081444, 71117.398438], [79.054489, 10304.52832], [81.070427, 81934.195312], [83.085991, 26653.640625], [92.549896, 38507.78125], [93.070412, 52482.84375], [95.080383, 13909.666016], [95.085922, 125178.320312], [97.101677, 9990.150391], [105.070213, 24179.8125], [107.08577, 66840.859375], [108.342613, 13073.191406], [109.101433, 77267.210938], [114.083237, 18037.306641], [114.091476, 593895.3125], [119.085426, 37006.34375], [121.101128, 77050.992188], [123.116737, 51378.554688], [131.110107, 9393.769531], [131.117752, 369293.125], [131.127914, 14869.058594], [133.1008, 47142.4375], [135.116699, 100278.390625], [137.132477, 9429.808594], [145.100388, 13701.161133], [147.116486, 41127.871094], [149.13237, 77340.875], [159.117081, 14181.645508], [161.131454, 42644.574219], [163.147766, 49187.078125], [173.131363, 12832.657227], [175.147888, 74176.453125], [177.163788, 17093.365234], [189.1642, 32448.566406], [201.163849, 17467.480469], [201.911636, 8756.793945], [203.178833, 34215.382812], [225.058395, 10184.115234], [285.257477, 26827.970703], [431.13385, 9526.897461], [433.256195, 11531.37207], [433.378204, 2715749.75], [433.537537, 10724.603516]], "ms2_explained_intensity": 0.4489}, {"metadata": {"COMPOUND_NAME": "N-acetyl putrescine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "433.378000", "EXACTMASS": "432.372", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C27H48N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20-25,28,31H,5-17H2,1-4H3,(H,29,30)/t18?,20?,21-,22+,23-,24+,25+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427516", "EXTRACTSCAN": "2130", "SCANS": "1019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1019", "FORMULA": "C27H48N2O2", "INCHIAUX": "TXDOQMQTQLRIJM-KMIJFXQESA-N", "SELFIES": "[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-001i-1500900000-faa8e1bc0435846959d0"}, "peaks": [[50.837151, 20989.205078], [55.05505, 28295.251953], [59.389648, 23347.332031], [67.054893, 50311.289062], [72.044868, 73639.132812], [72.081497, 149518.71875], [79.054657, 32425.707031], [81.070427, 176186.15625], [81.613403, 30576.550781], [83.085869, 64628.589844], [92.549248, 107300.65625], [93.070183, 96325.203125], [95.08596, 216975.703125], [105.070229, 67879.265625], [107.085548, 149528.484375], [109.101128, 160784.578125], [114.083328, 42625.410156], [114.09153, 1325614.875], [114.09774, 22214.355469], [114.099861, 34644.097656], [119.08535, 74805.578125], [121.101181, 184338.796875], [123.116676, 88173.140625], [131.117737, 776453.5625], [132.236298, 25733.667969], [133.100906, 107398.34375], [135.116638, 192854.765625], [135.601562, 22999.339844], [137.131866, 34640.933594], [147.116837, 83674.492188], [149.132309, 252793.765625], [149.399139, 23698.761719], [161.132019, 87142.671875], [163.147873, 112701.664062], [165.924255, 27144.607422], [175.147873, 146889.296875], [177.16391, 26074.888672], [189.163712, 134377.4375], [203.178482, 59434.328125], [209.614182, 25590.775391], [285.258301, 48651.792969], [374.343323, 41356.144531], [415.367798, 271943.84375], [433.256561, 40248.765625], [433.377991, 6537364.0]], "ms2_explained_intensity": 0.4177}, {"metadata": {"COMPOUND_NAME": "Cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "422.273000", "EXACTMASS": "421.265", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H39NO3S/c1-14(26)18-6-7-19-17-5-4-15-12-16(25-21(13-29)22(27)28)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25,29H,4-13H2,1-3H3,(H,27,28)/t15?,16?,17-,18+,19-,20-,21?,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427517", "EXTRACTSCAN": "2131", "SCANS": "1020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1020", "INCHIAUX": "GETRQISOZAOKSM-RNVOAAORSA-N", "FORMULA": "C24H39NO3S", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][N][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00di-1734900000-ff78c66f40dc52c5703a"}, "peaks": [[61.010231, 30790.068359], [61.013569, 9434.792969], [66.69239, 4735.476074], [67.053886, 6939.639648], [75.026001, 11687.158203], [79.02095, 6877.344727], [79.054001, 6443.850586], [81.069061, 62062.347656], [81.074257, 9042.736328], [82.601997, 4426.38916], [83.085091, 8014.419922], [91.053787, 5859.286133], [92.55278, 24986.845703], [93.068901, 31905.904297], [95.084473, 45826.410156], [97.100327, 11119.209961], [102.047783, 5408.140137], [102.228561, 5510.105957], [104.051598, 51904.917969], [105.068703, 41515.257812], [107.084152, 38757.621094], [108.046913, 14064.521484], [109.099823, 48721.988281], [117.068748, 13406.132812], [119.084084, 52560.824219], [121.099518, 63094.796875], [122.025429, 18910.902344], [123.115143, 29920.181641], [131.085358, 37468.121094], [133.100998, 89653.8125], [135.11496, 42445.914062], [137.095245, 6017.313477], [137.13089, 11785.645508], [139.821762, 5934.770508], [143.083572, 16449.054688], [145.100952, 61110.269531], [147.116501, 123429.757812], [147.127304, 5092.671387], [149.094269, 16472.287109], [149.132202, 51928.566406], [157.099548, 19652.027344], [159.116577, 116119.484375], [160.202682, 5120.207031], [161.132248, 65042.730469], [163.147644, 50184.027344], [171.115036, 20349.130859], [173.132324, 88179.578125], [175.147797, 38877.472656], [177.162201, 16078.775391], [185.130829, 23097.619141], [187.147781, 73566.140625], [189.161987, 16952.529297], [191.178513, 7621.473145], [199.148056, 34361.53125], [200.154419, 14243.609375], [201.163101, 43915.242188], [202.16954, 7674.851074], [203.178528, 14419.866211], [213.163177, 66751.328125], [214.169846, 7332.923828], [215.178528, 32864.894531], [217.193726, 9168.310547], [227.178528, 62065.917969], [239.177917, 9122.835938], [241.19548, 26163.431641], [254.202393, 12198.773438], [255.208923, 7225.67627], [269.224945, 6383.04541], [272.211273, 12856.972656], [283.209717, 9727.959961], [283.241241, 240356.734375], [297.256531, 97804.78125], [301.250885, 17988.007812], [315.266968, 6627.578125], [326.282837, 9070.912109], [344.295135, 28224.166016], [358.309326, 760819.6875], [368.585419, 6214.311035], [404.298309, 72324.1875], [422.308411, 1685265.875], [585.041992, 7573.114258]], "ms2_explained_intensity": 0.4997}, {"metadata": {"COMPOUND_NAME": "proanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.336000", "EXACTMASS": "377.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H43NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-27H,4-15H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427518", "EXTRACTSCAN": "2132", "SCANS": "1021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1021", "FORMULA": "C24H43NO2", "INCHIAUX": "UGTKBLXBTMTJHX-JDSQINEQSA-N", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2519000000-2c2eb81b30589defa63c"}, "peaks": [[58.065819, 18985.486328], [64.864517, 4487.605957], [67.054771, 15283.674805], [76.07637, 89219.757812], [79.054741, 12505.037109], [79.508507, 4370.918945], [80.216316, 4331.085449], [80.728683, 4596.723145], [81.070396, 66760.257812], [83.086052, 11518.708984], [85.238899, 4349.397461], [91.054497, 9438.704102], [92.551964, 29208.082031], [93.070297, 37743.78125], [95.080421, 7154.731445], [95.085953, 107122.09375], [97.101273, 7732.324219], [105.069862, 19317.679688], [107.085693, 61743.054688], [109.101448, 70193.25], [119.085602, 28138.589844], [121.101173, 86173.007812], [123.116707, 45106.449219], [133.100952, 41461.09375], [135.107437, 8658.287109], [135.116684, 104846.140625], [137.132248, 11525.099609], [143.001511, 4913.312988], [147.11673, 52402.769531], [149.132217, 92308.960938], [153.001099, 4670.240723], [159.116943, 11536.943359], [161.132172, 59478.0], [163.147736, 50413.015625], [163.884155, 4983.421387], [165.162659, 5721.035645], [173.131332, 7758.546875], [175.147827, 92712.40625], [177.163422, 36122.964844], [187.148254, 8641.833984], [189.163513, 49594.265625], [191.17894, 17401.091797], [201.162933, 18358.214844], [203.179276, 36573.613281], [204.969498, 4951.066406], [215.17897, 18209.271484], [217.193985, 5870.491211], [229.194138, 14896.234375], [239.213898, 5384.34668], [282.566498, 5034.696777], [285.25705, 65579.15625], [303.263672, 6724.427246], [378.335541, 1481510.0]], "ms2_explained_intensity": 0.4506}, {"metadata": {"COMPOUND_NAME": "proanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.336000", "EXACTMASS": "377.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H43NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-27H,4-15H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427519", "EXTRACTSCAN": "2133", "SCANS": "1022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1022", "FORMULA": "C24H43NO2", "INCHIAUX": "UGTKBLXBTMTJHX-JDSQINEQSA-N", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2409000000-7632d87823552222e975"}, "peaks": [[55.05508, 45678.609375], [55.171539, 15663.577148], [58.06596, 165457.90625], [61.732811, 13769.379883], [67.051941, 14014.381836], [67.054993, 133816.15625], [69.070511, 45183.773438], [69.588829, 14675.689453], [71.320442, 13829.498047], [76.07634, 861397.3125], [79.054878, 96035.8125], [81.070473, 493384.59375], [83.086067, 134731.265625], [91.054573, 65085.953125], [92.550697, 101764.875], [93.070396, 259141.0625], [94.582588, 39540.710938], [95.079689, 19013.638672], [95.085899, 668794.0], [97.101486, 65614.296875], [105.07016, 163953.9375], [107.079102, 33445.535156], [107.085823, 388877.625], [107.092712, 11038.333984], [109.094276, 36146.398438], [109.101341, 463408.28125], [119.085587, 206470.28125], [121.101212, 422446.0625], [121.332062, 15628.242188], [123.116783, 273250.9375], [131.085236, 35680.667969], [133.101151, 235487.796875], [135.116699, 500417.46875], [137.132339, 88405.789062], [145.100998, 70345.039062], [147.116684, 288794.78125], [149.132309, 688772.5], [149.144394, 28518.896484], [151.147369, 24112.501953], [159.116241, 62244.367188], [161.132202, 371277.78125], [163.13623, 12941.102539], [163.147842, 409389.96875], [173.132004, 60586.957031], [175.14798, 528763.8125], [177.163391, 139649.28125], [187.147949, 68137.257812], [189.163452, 432453.0625], [201.163055, 66306.46875], [203.178818, 255842.875], [213.164062, 21112.658203], [215.179321, 103890.960938], [217.194702, 77810.289062], [227.179031, 22020.279297], [229.195251, 86829.296875], [259.241882, 73329.867188], [277.484222, 23256.357422], [283.241425, 75817.101562], [285.257172, 383939.875], [368.123444, 17124.107422], [378.205414, 27787.679688], [378.335693, 10785776.0], [378.435272, 80385.085938], [378.463715, 25101.572266]], "ms2_explained_intensity": 0.4163}, {"metadata": {"COMPOUND_NAME": "proanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.336000", "EXACTMASS": "377.329", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C24H43NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-27H,4-15H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427520", "EXTRACTSCAN": "2134", "SCANS": "1023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1023", "FORMULA": "C24H43NO2", "INCHIAUX": "UGTKBLXBTMTJHX-JDSQINEQSA-N", "SELFIES": "[C][C][Branch1][=Branch1][N][C][C][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-004i-2309000000-0add08455ac3dc7ec379"}, "peaks": [[54.414268, 39003.191406], [55.054951, 81756.210938], [58.06332, 64555.417969], [58.065929, 748301.0625], [67.054871, 248028.84375], [68.866333, 58296.832031], [69.070503, 77996.546875], [69.462448, 45679.269531], [76.07634, 2565288.25], [77.02787, 45935.785156], [78.674789, 56295.472656], [79.054733, 145396.8125], [81.070412, 890226.125], [83.086151, 255749.03125], [91.054588, 90373.632812], [92.55323, 259588.0], [92.768028, 55378.621094], [93.070297, 482948.9375], [94.582581, 154951.078125], [95.085953, 1369345.75], [95.438553, 65520.625], [97.101501, 82607.929688], [105.070053, 264771.46875], [107.08577, 687243.4375], [109.101448, 728822.4375], [118.57637, 46332.6875], [119.085587, 406907.34375], [121.101181, 840513.4375], [123.116783, 559955.125], [130.214279, 55969.421875], [133.101227, 399078.21875], [135.116684, 950585.4375], [135.883545, 50799.996094], [137.132172, 162371.65625], [145.100723, 88624.929688], [147.116714, 419417.9375], [149.120987, 92507.601562], [149.132355, 1325370.0], [159.116806, 112138.976562], [161.132339, 630304.9375], [163.147797, 632014.6875], [165.821167, 59539.96875], [173.131744, 135623.59375], [175.14769, 853521.0], [177.163818, 300878.21875], [187.148102, 58291.21875], [189.163452, 689457.1875], [201.163452, 100271.625], [203.179031, 484275.0], [215.179276, 93936.507812], [217.19577, 68395.453125], [217.517654, 59843.636719], [229.194687, 149361.96875], [246.220779, 54195.796875], [259.240967, 138223.703125], [285.25647, 536322.0], [351.035767, 72969.125], [378.235138, 198589.59375], [378.258881, 92296.296875], [378.335754, 29020366.0], [378.435425, 216256.0625]], "ms2_explained_intensity": 0.3139}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "406.331000", "EXACTMASS": "405.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H43NO3/c1-15(26-23(2,3)22(28)29)19-8-9-20-18-7-6-16-14-17(27)10-12-24(16,4)21(18)11-13-25(19,20)5/h15-21,26-27H,6-14H2,1-5H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427521", "EXTRACTSCAN": "2135", "SCANS": "1024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1024", "FORMULA": "C25H43NO3", "INCHIAUX": "AYLTUVJJZWIECE-IWUPBMPRSA-N", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-052r-2209600000-fa010b1268bc3b40a43a"}, "peaks": [[62.549519, 4731.688965], [70.878403, 4235.022949], [72.078003, 4082.198486], [72.081512, 65266.632812], [72.103867, 4055.080566], [73.084908, 10822.525391], [81.070297, 10621.513672], [82.729683, 4323.022949], [86.096931, 21858.904297], [88.076202, 63091.917969], [88.444733, 4292.941406], [92.55085, 24334.804688], [93.070511, 8991.317383], [95.086052, 11229.662109], [103.887413, 5449.086426], [105.06958, 9150.322266], [107.085732, 13061.640625], [109.101311, 5268.061523], [116.107117, 17853.335938], [119.085274, 7811.630859], [121.10112, 10354.258789], [131.085037, 7863.791992], [131.149368, 4620.414551], [133.100723, 13908.605469], [135.116547, 10866.081055], [145.101273, 14969.796875], [146.89917, 4775.352051], [147.116669, 22455.220703], [150.561188, 4589.105469], [153.207565, 4689.013184], [156.832108, 4969.845215], [159.11676, 15930.830078], [161.131638, 12061.333008], [175.712814, 5470.241699], [176.474594, 4405.54834], [185.132751, 7404.297363], [187.14798, 10590.147461], [199.147919, 8419.609375], [230.593018, 5508.651367], [253.193512, 8357.860352], [295.238708, 5191.101074], [361.329681, 6624.298828], [388.320099, 675260.5], [388.881012, 6357.009277], [389.359467, 78848.148438], [395.591217, 5658.712891], [406.278564, 5062.983398], [406.330383, 298450.09375], [406.386353, 248998.0], [462.769348, 5198.746094], [505.105957, 5334.834961], [656.169983, 5581.211426], [798.459106, 5972.111328], [840.28241, 6470.013672]], "ms2_explained_intensity": 0.5361}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "406.331000", "EXACTMASS": "405.324", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H43NO3/c1-15(26-23(2,3)22(28)29)19-8-9-20-18-7-6-16-14-17(27)10-12-24(16,4)21(18)11-13-25(19,20)5/h15-21,26-27H,6-14H2,1-5H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427522", "EXTRACTSCAN": "2136", "SCANS": "1025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1025", "FORMULA": "C25H43NO3", "INCHIAUX": "AYLTUVJJZWIECE-IWUPBMPRSA-N", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0a4i-2302900000-202c6d1dbd6a28fc0bca"}, "peaks": [[60.42889, 3958.491943], [65.876106, 4340.629883], [70.139259, 4472.105957], [70.292023, 4830.538086], [72.081482, 13837.952148], [81.070427, 6834.334473], [88.076202, 10269.999023], [89.735191, 4421.073242], [92.548286, 7341.558105], [92.554268, 14039.165039], [93.070427, 8593.305664], [95.085869, 8159.756836], [105.070419, 4672.522461], [105.394669, 4796.223145], [107.0858, 6862.436523], [109.101433, 7748.075684], [119.08609, 8799.145508], [121.101112, 11511.671875], [123.116592, 5497.852539], [133.101257, 11834.106445], [135.116745, 13639.317383], [147.116943, 14333.52832], [149.133026, 5471.553711], [157.101639, 5722.292969], [159.116867, 11087.665039], [161.132385, 12932.823242], [166.068985, 5008.094238], [173.13266, 7501.321777], [183.407761, 5507.220215], [185.132309, 10782.669922], [191.143585, 7002.109375], [201.164597, 10409.486328], [255.210297, 7234.629883], [263.741577, 4909.668457], [295.240479, 9132.52832], [313.25415, 9883.608398], [388.320343, 95522.179688], [389.361664, 16689.193359], [406.331909, 317578.78125], [406.386932, 54435.992188]], "ms2_explained_intensity": 0.4183}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "464.318000", "EXACTMASS": "463.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-24,28-29H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427523", "EXTRACTSCAN": "2137", "SCANS": "1026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1026", "FORMULA": "C27H45NO3S", "INCHIAUX": "KAIFOTPPHAYOSA-XCNNHLJPSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01pa-2910000000-bb65205c506ae441080b"}, "peaks": [[51.590759, 13422.456055], [55.054939, 14011.796875], [56.599018, 4878.26123], [67.054932, 31668.615234], [69.07048, 13289.525391], [73.011292, 66449.375], [79.054802, 58715.734375], [81.070412, 136225.375], [83.085907, 27341.048828], [91.054939, 32353.992188], [91.68602, 5555.983887], [92.550537, 25649.927734], [93.065193, 7701.067383], [93.070427, 89888.445312], [95.085907, 206017.28125], [97.101501, 24107.125], [105.070099, 60400.890625], [107.085747, 124184.429688], [109.101379, 171202.859375], [119.085571, 77456.765625], [121.10125, 175669.078125], [123.116882, 89807.078125], [127.430794, 6413.447754], [131.085358, 9538.966797], [133.100922, 98691.15625], [135.106094, 8125.249023], [135.116684, 290389.5625], [137.132278, 27460.28125], [141.438522, 5353.661133], [145.019699, 11906.352539], [145.031586, 337823.34375], [145.100754, 20785.300781], [147.116577, 155731.15625], [149.132355, 116891.328125], [151.148209, 14396.748047], [159.116714, 24290.236328], [161.132172, 141041.34375], [162.044281, 5598.387695], [162.05809, 212782.875], [163.147781, 111530.90625], [165.163925, 51903.480469], [166.391998, 5117.365234], [170.146423, 5641.796875], [173.132156, 19778.191406], [175.147903, 129852.851562], [175.163071, 7015.393555], [177.163544, 97578.648438], [187.147903, 25762.599609], [189.15097, 3859.039551], [189.163467, 178265.09375], [191.179047, 79145.03125], [201.164032, 33563.363281], [203.17923, 77280.085938], [215.178925, 47667.667969], [217.195251, 24862.570312], [223.195724, 5917.148926], [229.195755, 39605.074219], [243.210709, 9657.833008], [283.241241, 11026.727539], [285.256958, 328463.46875], [303.26712, 37044.894531], [437.310516, 7177.628906], [464.318604, 280624.09375], [464.384918, 10755.236328]], "ms2_explained_intensity": 0.903}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "464.319000", "EXACTMASS": "463.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-24,28-29H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427524", "EXTRACTSCAN": "2138", "SCANS": "1027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1027", "FORMULA": "C27H45NO3S", "INCHIAUX": "KAIFOTPPHAYOSA-XCNNHLJPSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01ot-2910200000-43d68a80438eed724385"}, "peaks": [[51.588242, 231443.203125], [51.590809, 1066414.625], [53.17569, 101014.179688], [53.687321, 85887.390625], [55.054939, 339821.6875], [62.768051, 97859.539062], [67.055038, 1068517.25], [69.070381, 359817.96875], [72.761543, 105797.109375], [73.007156, 254389.453125], [73.011337, 6498005.0], [73.453568, 116197.476562], [73.911057, 87020.945312], [76.287514, 96569.828125], [79.054817, 739642.875], [81.070488, 4020479.5], [83.086052, 1321661.125], [83.756859, 112792.617188], [91.054878, 685902.6875], [92.55127, 658175.125], [93.070267, 2496911.5], [95.085922, 5198746.5], [95.090637, 100226.820312], [95.092102, 144837.359375], [97.101707, 690940.9375], [105.070099, 1261685.875], [107.085823, 3597528.0], [107.09333, 170314.609375], [109.10144, 2963406.75], [111.117027, 163782.1875], [119.085609, 1901743.0], [120.011017, 184738.296875], [121.101257, 3836026.0], [123.11692, 2064417.75], [131.085632, 237875.8125], [133.101135, 2002086.125], [135.116714, 4505239.0], [135.127335, 192571.859375], [137.132278, 775369.125], [145.031601, 24389262.0], [145.100616, 353662.65625], [146.108292, 108905.445312], [147.116592, 2374219.0], [149.132324, 6776850.0], [149.144531, 220690.390625], [151.147964, 290508.5], [159.116226, 432400.90625], [161.132156, 3199593.25], [162.044098, 188412.1875], [162.058044, 7319448.5], [162.071976, 191347.203125], [163.134979, 232826.1875], [163.147827, 3215529.0], [173.132477, 408454.1875], [175.147903, 4583617.5], [175.163193, 198580.34375], [177.163605, 1557797.625], [187.148132, 382499.09375], [189.163483, 3613356.75], [191.179764, 136207.09375], [201.164124, 441372.4375], [203.179153, 2585612.0], [215.179047, 740213.125], [217.195068, 279560.5625], [223.240936, 139676.0], [229.195099, 783408.375], [243.210587, 230783.453125], [259.241333, 698791.75], [285.256989, 5691612.0], [320.294373, 572037.3125], [385.115997, 139717.3125], [390.298798, 172391.71875], [464.31839, 20875080.0]], "ms2_explained_intensity": 0.8177}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "464.319000", "EXACTMASS": "463.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-24,28-29H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427525", "EXTRACTSCAN": "2139", "SCANS": "1028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1028", "FORMULA": "C27H45NO3S", "INCHIAUX": "KAIFOTPPHAYOSA-XCNNHLJPSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-01p2-2910200000-9e46001cfe06eba5c334"}, "peaks": [[50.573189, 51257.546875], [51.59079, 505922.875], [55.055, 88354.789062], [58.80209, 59001.0625], [59.67387, 55275.574219], [59.94054, 55198.886719], [63.180401, 50879.097656], [64.870087, 52833.617188], [67.05497, 477769.53125], [67.619392, 58857.667969], [69.070511, 118801.945312], [73.011337, 1885428.0], [79.01387, 63958.972656], [79.054718, 255487.421875], [81.065582, 62508.445312], [81.07045, 1832862.25], [81.074677, 38155.332031], [83.086166, 432083.125], [91.054657, 237518.46875], [92.547974, 134600.796875], [92.554176, 219352.296875], [93.070267, 1196297.5], [95.079727, 80803.585938], [95.085922, 2323480.5], [95.091049, 43843.167969], [95.092133, 77118.375], [97.101509, 229343.1875], [105.070229, 679610.5], [107.085831, 1343666.875], [109.101387, 1422581.375], [119.085602, 828838.125], [121.093262, 127111.875], [121.101334, 1701020.125], [123.116722, 894380.75], [133.101151, 719260.4375], [135.106308, 68782.203125], [135.116699, 2092171.375], [137.132782, 423245.9375], [145.03157, 8871810.0], [145.101028, 126372.617188], [147.08989, 73692.492188], [147.116577, 1209396.875], [149.132309, 3057314.75], [149.14444, 141615.703125], [151.148087, 121457.59375], [159.116776, 121434.507812], [161.132248, 1370750.5], [162.044373, 74447.460938], [162.05806, 3403056.25], [162.07193, 99708.328125], [163.147797, 1525178.5], [173.132233, 126742.710938], [175.147888, 2276758.25], [177.163528, 684544.75], [186.11824, 82116.875], [187.14743, 113323.09375], [189.146042, 86264.117188], [189.150543, 51501.558594], [189.163391, 2202200.25], [201.163254, 178344.84375], [203.179092, 1233385.625], [209.086777, 70008.84375], [215.178314, 322110.8125], [217.195114, 132846.078125], [229.194336, 340944.625], [259.241272, 366410.53125], [285.256989, 3000818.0], [320.294525, 204422.59375], [347.466156, 66483.875], [464.318359, 9809020.0], [481.097992, 86807.890625]], "ms2_explained_intensity": 0.7969}, {"metadata": {"COMPOUND_NAME": "s-allyl cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+Na]+", "IONMODE": "Positive", "PEPMASS": "486.300000", "EXACTMASS": "463.312", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O", "INCHI": "InChI=1S/C27H45NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-24,28-29H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427526", "EXTRACTSCAN": "2140", "SCANS": "1029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1029", "FORMULA": "C27H45NO3S", "INCHIAUX": "KAIFOTPPHAYOSA-XCNNHLJPSA-N", "SELFIES": "[C][=C][C][S][C][C@H1][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000i-1200900000-a0ebc720dc3c1e9286c8"}, "peaks": [[52.1959, 4387.56543], [54.033249, 34562.179688], [62.965191, 4300.583984], [79.637199, 4822.61377], [92.548279, 10793.128906], [92.553947, 16550.285156], [95.010422, 7175.498047], [109.34874, 5417.12793], [139.018494, 8916.533203], [167.013382, 180359.90625], [184.039688, 33143.285156], [316.662659, 5625.276855], [343.754578, 5225.482422], [429.317413, 6031.095215], [462.346344, 5824.693848], [486.300171, 713375.875]], "ms2_explained_intensity": 0.2252}, {"metadata": {"COMPOUND_NAME": "alpha-Methylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "404.315000", "EXACTMASS": "403.309", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NC(C)(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H41NO3/c1-15(26-23(2,3)22(28)29)19-8-9-20-18-7-6-16-14-17(27)10-12-24(16,4)21(18)11-13-25(19,20)5/h15-16,18-21,26H,6-14H2,1-5H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,24-,25+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427527", "EXTRACTSCAN": "2141", "SCANS": "1030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1030", "INCHIAUX": "MIWNSWHXGKIXNP-LLTGZIPPSA-N", "FORMULA": "C25H41NO3", "SELFIES": "[C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0udi-1411900000-47cd0461ccf457c4518c"}, "peaks": [[57.075779, 3885.310303], [58.120548, 4311.413574], [62.542782, 3891.155273], [67.055038, 10039.676758], [72.081512, 67804.554688], [72.869614, 5058.658203], [73.084869, 9986.893555], [76.076286, 14311.698242], [78.928688, 4770.904297], [79.054947, 9226.241211], [81.070442, 14752.87793], [83.086143, 5903.271484], [88.076279, 10676.105469], [91.054573, 5997.494141], [92.553093, 17395.494141], [93.070343, 17781.767578], [95.085793, 22126.681641], [105.070183, 29332.136719], [107.085648, 29411.369141], [109.101463, 13796.670898], [117.069923, 8884.017578], [119.085838, 22281.552734], [121.101349, 21634.144531], [123.080017, 5930.378906], [128.239365, 5056.187012], [129.070572, 9093.375], [131.085342, 28800.046875], [133.101303, 50118.46875], [135.117111, 17233.740234], [141.06871, 5299.746582], [143.085617, 25799.351562], [145.101303, 27405.625], [147.116608, 70702.992188], [148.120667, 5538.225586], [149.132553, 13074.470703], [151.111267, 8228.135742], [154.123352, 7789.522949], [157.101135, 22736.082031], [159.116577, 50777.941406], [161.131973, 25194.5], [169.101624, 7603.27002], [171.11647, 14499.349609], [173.131958, 37904.183594], [175.147888, 13805.318359], [181.102219, 5575.54834], [183.116379, 13393.287109], [185.132416, 35514.050781], [187.148376, 16140.804688], [196.121124, 4964.4375], [197.132721, 11841.762695], [199.147964, 18079.013672], [201.127792, 10560.772461], [201.162872, 5865.344238], [203.1436, 9384.65332], [209.132935, 6970.072266], [211.147736, 10690.919922], [213.164719, 16209.135742], [223.146347, 6365.588867], [225.164154, 12776.175781], [227.178741, 8199.683594], [229.158386, 6579.643555], [237.164322, 11946.611328], [251.181381, 5675.684082], [253.172592, 5607.705566], [253.194397, 31167.099609], [265.194641, 13578.609375], [281.226044, 10057.995117], [283.240631, 8007.347656], [284.24649, 22026.625], [293.224976, 40248.210938], [311.236664, 80982.007812], [329.247681, 11990.679688], [381.63446, 5817.513184], [386.305878, 18018.691406], [387.344238, 39027.394531], [404.269867, 16306.768555], [404.316315, 1091385.5], [404.370758, 217986.25], [517.815063, 5946.313477], [833.712646, 8035.68457], [834.062805, 5910.9375]], "ms2_explained_intensity": 0.4067}, {"metadata": {"COMPOUND_NAME": "Cysteamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.282000", "EXACTMASS": "377.275", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H39NOS/c1-15(25)19-6-7-20-18-5-4-16-14-17(24-12-13-26)8-10-22(16,2)21(18)9-11-23(19,20)3/h16-21,24,26H,4-14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427528", "EXTRACTSCAN": "2142", "SCANS": "1031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1031", "INCHIAUX": "JTTWKFBHUPVMCE-BDHKIMRESA-N", "FORMULA": "C23H39NOS", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-004i-2948000000-c759480cc3a0995d8463"}, "peaks": [[55.05497, 9760.707031], [58.065762, 6183.111816], [60.4137, 4878.041504], [61.011219, 4404.904785], [64.760269, 4536.900879], [67.054848, 10692.475586], [69.070572, 8614.445312], [71.996498, 4626.47168], [76.076401, 52331.199219], [78.037773, 31058.996094], [79.05468, 16322.301758], [80.564331, 4279.969238], [81.070419, 81374.570312], [83.086113, 15836.856445], [89.442146, 5013.066895], [90.771927, 4419.595703], [91.054558, 21564.373047], [92.547768, 9294.107422], [92.554359, 21706.242188], [93.070374, 39732.613281], [95.085892, 87421.796875], [97.101418, 15535.634766], [102.242607, 5456.872559], [105.035927, 4935.588379], [105.070198, 55554.476562], [107.085762, 78563.53125], [109.101402, 65856.445312], [111.116928, 6205.332031], [112.614868, 5200.704102], [117.069893, 19439.335938], [119.085426, 67649.171875], [121.101227, 104991.4375], [123.116791, 38752.664062], [131.085678, 49075.820312], [133.101028, 122495.484375], [135.116684, 85602.273438], [137.131973, 14054.201172], [143.085083, 7240.029297], [145.101074, 52372.695312], [147.116638, 137696.8125], [149.09552, 14621.837891], [149.120926, 9959.893555], [149.132309, 114417.71875], [151.111664, 15212.519531], [151.148468, 7630.214844], [157.100845, 20680.007812], [159.116653, 165546.03125], [159.570358, 5549.071289], [161.097, 5362.271484], [161.132233, 96588.242188], [163.147812, 89909.53125], [165.163391, 7277.234863], [171.116745, 19652.955078], [173.132187, 124779.90625], [175.147797, 83116.195312], [177.163422, 25959.199219], [185.132065, 37848.804688], [186.140244, 8109.552734], [187.147934, 77829.859375], [189.163055, 36400.851562], [191.17952, 5375.212402], [199.148422, 31501.080078], [200.15535, 27406.220703], [201.163406, 49202.859375], [203.179138, 45570.59375], [213.163406, 66318.210938], [214.171371, 5948.47998], [215.179123, 52319.265625], [217.194275, 5411.175293], [227.17897, 111038.070312], [229.195877, 6251.386719], [241.194611, 9031.626953], [255.209305, 12740.592773], [257.223877, 7579.182129], [272.653839, 5663.642578], [283.241272, 464821.46875], [283.273651, 12232.992188], [285.256439, 30415.052734], [301.251068, 30743.798828], [378.281372, 816849.375], [378.335114, 925010.5], [773.416016, 6245.699219]], "ms2_explained_intensity": 0.616}, {"metadata": {"COMPOUND_NAME": "Cysteamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "378.287000", "EXACTMASS": "377.275", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C23H39NOS/c1-15(25)19-6-7-20-18-5-4-16-14-17(24-12-13-26)8-10-22(16,2)21(18)9-11-23(19,20)3/h16-21,24,26H,4-14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,23+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427529", "EXTRACTSCAN": "2143", "SCANS": "1032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1032", "INCHIAUX": "JTTWKFBHUPVMCE-BDHKIMRESA-N", "FORMULA": "C23H39NOS", "SELFIES": "[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C][Branch1][Branch1][N][C][C][S][C][C][C@][Ring1][#Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]", "SPLASH": "splash10-004i-1209000000-49b69b4f275c8d5b8d50"}, "peaks": [[55.054951, 23356.988281], [58.06596, 86631.867188], [58.906151, 11916.152344], [67.054787, 53605.933594], [69.070427, 22292.167969], [76.072128, 29937.197266], [76.076347, 616182.3125], [79.054863, 25769.863281], [81.070442, 316973.5625], [83.086113, 96276.664062], [91.054489, 24845.25], [92.547577, 31825.960938], [92.553772, 47597.296875], [93.070312, 145259.921875], [94.582512, 24441.84375], [95.085983, 397056.75], [97.101402, 44706.609375], [105.070061, 63976.535156], [107.0858, 182289.140625], [109.101418, 253418.109375], [119.085899, 88272.851562], [121.101273, 296332.40625], [123.116814, 176749.546875], [133.100998, 151734.9375], [135.116714, 308072.6875], [137.132278, 61319.296875], [145.10054, 27027.890625], [147.116623, 191836.296875], [149.13237, 525214.6875], [149.144516, 24356.613281], [151.147781, 21956.730469], [153.225388, 13472.180664], [159.116714, 36089.761719], [161.13208, 274443.8125], [163.147842, 289582.375], [173.132492, 30093.648438], [175.147858, 425353.03125], [177.163528, 102479.890625], [187.148163, 28304.701172], [189.163391, 296826.40625], [191.17923, 15804.041992], [201.163437, 51815.820312], [203.17897, 212095.953125], [215.179291, 62973.210938], [217.194717, 39577.855469], [218.225281, 15444.796875], [229.193787, 71922.023438], [243.210373, 19548.335938], [259.242493, 57204.972656], [283.240784, 84037.898438], [285.25705, 277916.25], [372.461212, 16806.017578], [378.234924, 79434.367188], [378.25946, 26617.894531], [378.335785, 11561026.0], [378.41626, 66790.90625], [378.436035, 88717.507812], [515.299805, 14338.03125], [614.248108, 18552.318359], [678.873169, 16181.822266], [777.566223, 18977.876953]], "ms2_explained_intensity": 0.3132}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "392.298000", "EXACTMASS": "391.291", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C24H41NOS/c1-16(26)20-7-8-21-19-6-5-17-15-18(25-13-14-27-4)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25H,5-15H2,1-4H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427530", "EXTRACTSCAN": "2144", "SCANS": "1033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1033", "INCHIAUX": "XEOMQPXDBDFKDR-WSUXTEATSA-N", "FORMULA": "C24H41NOS", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-0006-2519000000-4bd60d4e215555b96090"}, "peaks": [[55.054932, 63909.886719], [57.070759, 33012.265625], [58.065788, 129103.125], [67.054909, 150173.984375], [69.070549, 160634.59375], [75.026962, 2226788.25], [76.076286, 282898.8125], [79.054741, 169000.59375], [81.070511, 682203.375], [83.086128, 153101.546875], [88.018097, 28474.722656], [91.054733, 145046.09375], [92.053322, 329339.5625], [92.552521, 131070.632812], [93.070328, 504749.5625], [95.085953, 818370.5625], [97.101822, 171742.453125], [98.085747, 32498.003906], [98.230583, 32403.580078], [105.070137, 530844.75], [107.0858, 1015969.25], [107.091599, 21846.21875], [107.093132, 37496.460938], [109.101349, 785492.3125], [111.117332, 43735.59375], [117.069931, 129388.390625], [119.085632, 692796.875], [121.101189, 821368.8125], [123.116852, 369607.75], [129.069672, 40557.277344], [131.085266, 396234.78125], [133.101089, 974543.5], [135.116653, 852136.5], [137.096115, 39141.671875], [137.13237, 179648.953125], [143.085556, 109523.5625], [145.101028, 535778.875], [147.116653, 1201846.625], [147.128464, 51885.660156], [149.095551, 107102.0625], [149.132294, 720156.9375], [151.111404, 109740.703125], [151.1474, 72706.375], [157.100647, 203653.703125], [159.116547, 1103685.875], [161.132217, 969457.75], [163.147797, 471538.59375], [165.163956, 40906.8125], [171.116501, 145642.046875], [173.132248, 893729.8125], [175.14801, 472345.40625], [177.163498, 211470.171875], [181.798462, 33866.332031], [185.132339, 325528.28125], [186.140045, 46892.417969], [187.147797, 533147.4375], [189.162994, 311207.5625], [191.179306, 155941.390625], [199.147995, 302713.75], [200.155365, 218832.125], [201.163239, 400519.125], [203.179184, 327374.375], [205.194656, 129571.632812], [213.163269, 406910.8125], [214.170486, 52000.925781], [215.178772, 326167.3125], [217.194885, 96400.492188], [227.178909, 797129.875], [229.195084, 72952.382812], [241.196716, 63566.3125], [243.2099, 42910.960938], [255.210938, 55205.0], [257.226074, 77421.84375], [259.116211, 29452.53125], [283.208954, 64083.363281], [283.241455, 2446646.5], [299.272095, 94899.101562], [301.251129, 116415.09375], [392.24411, 140022.0625], [392.29718, 7280840.0], [392.351135, 19320498.0], [392.455994, 138987.4375], [429.833771, 40642.890625], [484.080109, 41192.417969], [675.150513, 37781.875]], "ms2_explained_intensity": 0.4861}, {"metadata": {"COMPOUND_NAME": "Methylthioethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "392.298000", "EXACTMASS": "391.291", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CSCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1", "INCHI": "InChI=1S/C24H41NOS/c1-16(26)20-7-8-21-19-6-5-17-15-18(25-13-14-27-4)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25H,5-15H2,1-4H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427531", "EXTRACTSCAN": "2145", "SCANS": "1034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1034", "INCHIAUX": "XEOMQPXDBDFKDR-WSUXTEATSA-N", "FORMULA": "C24H41NOS", "SELFIES": "[C][S][C][C][N][C][C][C][C@@][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-000x-7669000000-ebe1b03105e9bad878cd"}, "peaks": [[57.925091, 16685.708984], [61.163189, 20784.271484], [67.054916, 49962.183594], [69.062111, 19402.203125], [75.026947, 2203647.0], [75.030441, 28942.503906], [75.033203, 32948.464844], [76.076111, 25786.927734], [79.054909, 53970.113281], [81.065514, 26008.099609], [81.07045, 1280344.75], [81.073967, 30821.0], [83.086166, 46626.648438], [84.802818, 23448.408203], [85.064972, 26448.972656], [91.054573, 37667.332031], [92.053421, 157989.84375], [92.553177, 126425.882812], [93.070389, 189725.78125], [95.085869, 241544.640625], [97.101334, 51675.363281], [105.070084, 137017.078125], [107.085831, 166018.078125], [109.101334, 196718.21875], [119.085854, 128759.734375], [121.10099, 220343.71875], [123.116898, 92570.53125], [131.085739, 94551.96875], [133.100952, 191881.875], [135.116623, 262554.5625], [145.100708, 169254.09375], [147.116608, 252586.0], [149.132278, 216655.953125], [155.084961, 23610.337891], [157.100815, 27261.595703], [159.116348, 198758.984375], [161.13237, 231687.46875], [163.148087, 120701.8125], [164.551132, 26937.050781], [173.132721, 221519.59375], [175.147614, 237039.78125], [177.163635, 53348.710938], [187.147766, 332874.84375], [189.163208, 209763.25], [191.143875, 52177.011719], [191.177948, 31203.296875], [199.149002, 56726.636719], [201.163223, 230775.125], [203.180176, 77645.398438], [213.163788, 86635.125], [215.179504, 100896.367188], [217.195068, 82781.523438], [227.177887, 140394.96875], [238.240891, 22326.691406], [240.001755, 22092.576172], [241.194977, 64289.46875], [255.210861, 32837.375], [257.226501, 69798.414062], [283.215179, 38732.214844], [283.241333, 2729222.75], [285.258789, 27997.066406], [301.251343, 368288.6875], [344.292755, 28459.859375], [392.298248, 4353940.0], [392.351166, 778663.875], [394.769135, 25162.591797], [444.656738, 25228.869141]], "ms2_explained_intensity": 0.6752}, {"metadata": {"COMPOUND_NAME": "Putrescine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "391.367000", "EXACTMASS": "390.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H46N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-23,27-28H,4-16,26H2,1-3H3/t17?,18?,19-,20+,21-,22+,23+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427532", "EXTRACTSCAN": "2146", "SCANS": "1035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1035", "FORMULA": "C25H46N2O", "INCHIAUX": "NRWXOVQKADBHNU-RCBCJPCASA-N", "SELFIES": "[C][C][Branch1][#Branch1][N][C][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-006x-4319000000-eefdcaa318f836cfa865"}, "peaks": [[51.551411, 4021.026611], [55.7197, 4175.249023], [56.665401, 3459.733154], [58.341202, 4987.354004], [59.478451, 4030.546875], [60.231178, 3547.415771], [72.081482, 162845.1875], [72.087486, 4712.288086], [81.070557, 22511.765625], [88.021797, 4902.22998], [92.553757, 20728.748047], [93.070663, 8799.195312], [95.085716, 25569.980469], [105.069893, 5004.420898], [107.085739, 15138.765625], [108.119164, 4614.581055], [109.101242, 21181.136719], [119.085777, 6255.231445], [121.101723, 24593.740234], [133.10112, 11730.035156], [135.116821, 20216.935547], [147.117065, 11745.905273], [149.023453, 14729.227539], [149.132339, 19593.84375], [161.132294, 10634.208984], [163.147842, 12859.172852], [164.0914, 24274.705078], [175.148026, 15660.757812], [177.163498, 5038.963379], [189.163925, 11746.919922], [201.1633, 5261.679199], [203.176773, 5741.00293], [210.78653, 5335.432129], [222.079483, 5564.048828], [231.951721, 4922.234375], [239.104385, 12708.050781], [240.113541, 5169.184082], [285.256836, 23663.0], [314.948212, 5142.805176], [374.340851, 102436.34375], [382.234406, 6566.849609], [391.245544, 29972.212891], [391.367157, 401684.96875], [391.746735, 8488.699219]], "ms2_explained_intensity": 0.4842}, {"metadata": {"COMPOUND_NAME": "Putrescine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "391.367000", "EXACTMASS": "390.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H46N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-23,27-28H,4-16,26H2,1-3H3/t17?,18?,19-,20+,21-,22+,23+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427533", "EXTRACTSCAN": "2147", "SCANS": "1036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1036", "FORMULA": "C25H46N2O", "INCHIAUX": "NRWXOVQKADBHNU-RCBCJPCASA-N", "SELFIES": "[C][C][Branch1][#Branch1][N][C][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-0006-3209000000-a8ee1ef8471b0ba16505"}, "peaks": [[51.066101, 10353.454102], [51.523701, 9846.367188], [58.0658, 18913.707031], [67.054893, 34273.125], [67.214417, 12706.170898], [72.077347, 32779.015625], [72.081451, 1059137.875], [72.084892, 11319.912109], [72.085693, 16905.363281], [78.654663, 12995.334961], [79.054489, 22944.728516], [81.066513, 14297.716797], [81.07045, 112804.59375], [83.086243, 32759.671875], [87.604172, 14498.115234], [89.107643, 57735.921875], [91.276253, 15045.953125], [92.552963, 58677.53125], [93.070251, 59416.984375], [95.085922, 137409.03125], [97.101692, 15705.166016], [97.840141, 12683.984375], [105.069817, 38193.4375], [107.085579, 91192.304688], [109.10144, 98104.0625], [119.085327, 46878.816406], [121.10099, 97110.859375], [121.66124, 13587.429688], [123.116493, 63812.75], [133.101135, 46348.144531], [135.116547, 118642.78125], [137.132263, 25449.867188], [147.116486, 50289.234375], [149.023148, 22208.484375], [149.132401, 166016.8125], [159.11795, 16193.463867], [161.13208, 62391.988281], [163.148224, 77342.992188], [175.147919, 85500.15625], [177.163742, 34958.199219], [189.163284, 78430.578125], [199.533234, 13782.388672], [203.179474, 40425.613281], [205.714996, 15762.108398], [215.17894, 16859.878906], [224.255585, 13736.486328], [229.333923, 14923.855469], [234.190582, 17395.359375], [285.256683, 114170.34375], [320.29361, 39727.71875], [360.325134, 285264.4375], [374.341095, 570869.0], [391.367218, 4238075.0], [391.536346, 14556.176758]], "ms2_explained_intensity": 0.445}, {"metadata": {"COMPOUND_NAME": "Putrescine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "391.367000", "EXACTMASS": "390.361", "CHARGE": "1", "MSLEVEL": "2", "SMILES": "CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "INCHI": "InChI=1S/C25H46N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-23,27-28H,4-16,26H2,1-3H3/t17?,18?,19-,20+,21-,22+,23+,24+,25-/m1/s1", "LIBRARYQUALITY": "1", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Julius", "PUBMED": "progesterone_b4.mzML:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY", "SPECTRUMID": "CCMSLIB00017427534", "EXTRACTSCAN": "2148", "SCANS": "1037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SOURCE_SCANS": "1037", "FORMULA": "C25H46N2O", "INCHIAUX": "NRWXOVQKADBHNU-RCBCJPCASA-N", "SELFIES": "[C][C][Branch1][#Branch1][N][C][C][C][C][N][C@H1][C][C][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]", "SPLASH": "splash10-006x-3209000000-711e0b54e6f977388519"}, "peaks": [[51.483009, 19551.736328], [55.055069, 46059.746094], [58.06591, 48260.164062], [59.040741, 22054.054688], [61.27158, 19889.800781], [66.08828, 21647.185547], [67.054932, 74735.570312], [69.070641, 36683.867188], [72.081482, 4281478.0], [73.581467, 25211.626953], [79.055008, 64072.761719], [81.07045, 341547.90625], [83.086128, 112238.320312], [89.107849, 145307.078125], [91.054741, 120278.0], [92.548523, 88567.53125], [92.555, 82297.414062], [93.070427, 254413.84375], [95.08596, 583046.5], [96.808029, 23571.8125], [97.101837, 59594.308594], [97.840584, 54967.542969], [105.07016, 152740.0625], [107.085716, 317567.96875], [109.101357, 395408.46875], [110.725471, 26852.929688], [115.054604, 61754.832031], [117.056549, 31554.296875], [118.315498, 26608.714844], [119.073174, 57690.472656], [119.085869, 152585.640625], [120.080902, 65635.195312], [121.101212, 344145.8125], [123.116928, 209129.1875], [133.100693, 136066.875], [135.116669, 394902.375], [137.132446, 91553.140625], [145.101074, 28107.972656], [147.116837, 242569.53125], [149.132278, 548516.875], [149.144012, 24422.400391], [159.116531, 47340.175781], [161.132141, 233741.53125], [163.147842, 325020.78125], [173.13269, 35130.800781], [175.14772, 383691.15625], [177.16333, 135470.296875], [178.077194, 26622.859375], [181.101105, 42154.769531], [182.967773, 23040.486328], [187.148026, 57083.882812], [189.163757, 264427.71875], [193.101822, 124956.945312], [201.163879, 55896.058594], [203.179062, 211100.046875], [208.111588, 277662.5625], [215.178772, 56584.871094], [226.122421, 39416.964844], [229.194458, 74421.210938], [259.240784, 71654.851562], [285.25708, 439396.4375], [319.75235, 28018.763672], [320.295044, 201461.59375], [346.30957, 66675.0], [355.179169, 26201.519531], [360.325562, 599593.5625], [361.945282, 24874.730469], [374.29126, 39631.574219], [374.340942, 2824185.75], [391.36734, 12690536.0], [391.470886, 64613.21875]], "ms2_explained_intensity": 0.5343}]